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 2ock_1_A DATA FIRST_RESID 21 DATA SEQUENCE SVTSAKVAVN GVQLHYQQTG EGDHAVLLLP GMLGSGETDF GPQLKNLNKK DATA SEQUENCE LFTVVAWDPR GYGHSRPPDR DFPADFFERD AKDAVDLMKA LKFKKVSLLG DATA SEQUENCE WSNGGITALI AAAKYPSYIH KMVIWGANAY VTDEDSMIYE GIRDVSKWSE DATA SEQUENCE RTRKPLEALY GYDYFARTCE KWVDGIRQFK HLPDGNICRH LLPRVQCPAL DATA SEQUENCE IVHGEKDPLV PRFHADFIHK HVKGSRLHLM PEGKHNLHLR FADEFNKLAE DATA SEQUENCE DFLQ 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 21 S HA 0.000 nan 4.470 nan 0.000 0.327 21 S C 0.000 174.629 174.600 0.048 0.000 1.055 21 S CA 0.000 58.223 58.200 0.039 0.000 1.107 21 S CB 0.000 63.221 63.200 0.034 0.000 0.593 22 V N 3.940 123.881 119.914 0.045 0.000 2.495 22 V HA 0.650 4.770 4.120 -0.000 0.000 0.298 22 V C 0.119 176.232 176.094 0.032 0.000 1.031 22 V CA -0.562 61.768 62.300 0.050 0.000 0.871 22 V CB 2.018 33.874 31.823 0.056 0.000 0.988 22 V HN 0.829 nan 8.190 nan 0.000 0.432 23 T N 3.053 117.626 114.554 0.032 0.000 2.824 23 T HA 0.507 4.857 4.350 -0.000 0.000 0.280 23 T C -0.060 174.591 174.700 -0.081 0.000 0.995 23 T CA -0.390 61.707 62.100 -0.004 0.000 1.009 23 T CB 1.412 70.293 68.868 0.021 0.000 0.955 23 T HN 0.649 nan 8.240 nan 0.000 0.452 24 S N 1.654 117.273 115.700 -0.135 0.000 2.501 24 S HA 0.909 5.379 4.470 -0.000 0.000 0.301 24 S C -0.297 174.086 174.600 -0.361 0.000 1.096 24 S CA -0.726 57.292 58.200 -0.304 0.000 1.063 24 S CB 1.559 64.700 63.200 -0.098 0.000 1.042 24 S HN 1.042 nan 8.310 nan 0.000 0.494 25 A N 2.480 124.859 122.820 -0.735 0.000 2.540 25 A HA 0.727 5.047 4.320 -0.000 0.000 0.291 25 A C -1.763 175.557 177.584 -0.439 0.000 1.083 25 A CA -0.952 50.803 52.037 -0.469 0.000 0.650 25 A CB 1.153 19.934 19.000 -0.365 0.000 1.292 25 A HN 0.622 nan 8.150 nan 0.000 0.435 26 K N -0.343 120.043 120.400 -0.023 0.000 2.328 26 K HA 0.735 5.055 4.320 -0.000 0.000 0.246 26 K C -1.602 175.155 176.600 0.261 0.000 0.955 26 K CA -0.783 55.609 56.287 0.175 0.000 0.817 26 K CB 2.432 35.042 32.500 0.183 0.000 1.208 26 K HN 0.719 nan 8.250 nan 0.000 0.432 27 V N 0.946 121.049 119.914 0.315 0.000 2.888 27 V HA 0.598 4.718 4.120 -0.000 0.000 0.309 27 V C -1.411 174.786 176.094 0.171 0.000 1.114 27 V CA -0.616 61.828 62.300 0.240 0.000 0.940 27 V CB 1.867 33.843 31.823 0.255 0.000 1.021 27 V HN 0.914 nan 8.190 nan 0.000 0.426 28 A N 5.781 128.671 122.820 0.116 0.000 2.404 28 A HA 0.698 5.018 4.320 -0.000 0.000 0.273 28 A C -0.679 176.948 177.584 0.072 0.000 1.144 28 A CA -0.127 51.963 52.037 0.089 0.000 0.806 28 A CB 0.303 19.342 19.000 0.064 0.000 1.080 28 A HN 1.252 nan 8.150 nan 0.000 0.509 29 V N 4.013 123.974 119.914 0.078 0.000 2.655 29 V HA 0.281 4.402 4.120 -0.000 0.000 0.301 29 V C -0.284 175.845 176.094 0.058 0.000 1.082 29 V CA -1.021 61.314 62.300 0.057 0.000 0.899 29 V CB 1.446 33.309 31.823 0.068 0.000 1.014 29 V HN 0.988 nan 8.190 nan 0.000 0.429 30 N N 3.576 122.298 118.700 0.036 0.000 2.716 30 N HA -0.227 4.513 4.740 -0.000 0.000 0.250 30 N C 1.171 176.706 175.510 0.043 0.000 1.033 30 N CA 1.555 54.628 53.050 0.037 0.000 0.727 30 N CB -0.869 37.643 38.487 0.042 0.000 0.950 30 N HN 1.728 nan 8.380 nan 0.000 0.541 31 G N -2.455 106.369 108.800 0.041 0.000 2.143 31 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.249 31 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.249 31 G C -0.065 174.862 174.900 0.045 0.000 0.981 31 G CA 0.554 45.677 45.100 0.038 0.000 0.665 31 G HN 1.156 nan 8.290 nan 0.000 0.528 32 V N -0.476 119.476 119.914 0.062 0.000 2.925 32 V HA 0.745 4.865 4.120 -0.000 0.000 0.311 32 V C -1.043 175.110 176.094 0.099 0.000 1.104 32 V CA -0.926 61.418 62.300 0.073 0.000 0.954 32 V CB 2.021 33.891 31.823 0.078 0.000 1.022 32 V HN 0.172 nan 8.190 nan 0.000 0.427 33 Q N 5.516 125.378 119.800 0.102 0.000 2.406 33 Q HA 0.475 4.815 4.340 -0.000 0.000 0.242 33 Q C -0.839 175.269 176.000 0.181 0.000 1.036 33 Q CA -0.015 55.867 55.803 0.131 0.000 0.904 33 Q CB 1.243 30.044 28.738 0.105 0.000 1.244 33 Q HN 0.690 nan 8.270 nan 0.000 0.478 34 L N 2.218 123.585 121.223 0.238 0.000 2.326 34 L HA 0.315 4.655 4.340 -0.000 0.000 0.278 34 L C 0.720 177.833 176.870 0.404 0.000 1.092 34 L CA -0.485 54.549 54.840 0.322 0.000 0.810 34 L CB 0.714 43.007 42.059 0.391 0.000 1.153 34 L HN 0.478 nan 8.230 nan 0.000 0.439 35 H N 3.184 122.419 119.070 0.275 0.000 2.481 35 H HA 0.430 4.986 4.556 -0.000 0.000 0.339 35 H C -1.342 174.200 175.328 0.356 0.000 1.131 35 H CA -0.333 55.849 56.048 0.222 0.000 1.301 35 H CB 1.529 31.406 29.762 0.192 0.000 1.476 35 H HN 0.590 nan 8.280 nan 0.000 0.529 36 Y N 0.517 120.649 120.300 -0.280 0.000 2.689 36 Y HA 0.382 4.932 4.550 -0.000 0.000 0.333 36 Y C -1.826 173.951 175.900 -0.206 0.000 1.208 36 Y CA -1.110 56.952 58.100 -0.062 0.000 1.055 36 Y CB 1.226 39.758 38.460 0.121 0.000 1.304 36 Y HN 0.484 nan 8.280 nan 0.000 0.455 37 Q N 1.297 121.189 119.800 0.154 0.000 2.375 37 Q HA 0.496 4.836 4.340 -0.000 0.000 0.271 37 Q C -1.705 174.448 176.000 0.255 0.000 1.074 37 Q CA -1.066 54.781 55.803 0.074 0.000 0.808 37 Q CB 3.162 31.954 28.738 0.091 0.000 1.327 37 Q HN 0.681 nan 8.270 nan 0.000 0.441 38 Q N 1.010 120.931 119.800 0.202 0.000 2.359 38 Q HA 0.660 5.000 4.340 -0.000 0.000 0.274 38 Q C -1.678 174.411 176.000 0.148 0.000 1.074 38 Q CA -0.329 55.608 55.803 0.223 0.000 0.810 38 Q CB 2.604 31.541 28.738 0.332 0.000 1.342 38 Q HN 0.620 nan 8.270 nan 0.000 0.427 39 T N 1.090 115.724 114.554 0.132 0.000 2.853 39 T HA 0.799 5.149 4.350 -0.000 0.000 0.311 39 T C -0.954 173.812 174.700 0.111 0.000 1.307 39 T CA 0.606 62.771 62.100 0.107 0.000 1.019 39 T CB 1.443 70.366 68.868 0.092 0.000 1.264 39 T HN 1.172 nan 8.240 nan 0.000 0.497 40 G N 2.285 111.144 108.800 0.098 0.000 2.662 40 G HA2 0.017 3.977 3.960 -0.000 0.000 0.686 40 G HA3 0.017 3.977 3.960 -0.000 0.000 0.686 40 G C -0.393 174.567 174.900 0.100 0.000 1.271 40 G CA 0.319 45.478 45.100 0.099 0.000 0.816 40 G HN 0.754 nan 8.290 nan 0.000 0.608 41 E N -0.363 119.885 120.200 0.079 0.000 2.571 41 E HA 0.331 4.681 4.350 -0.000 0.000 0.222 41 E C 1.638 178.275 176.600 0.062 0.000 0.904 41 E CA 0.458 56.900 56.400 0.070 0.000 1.157 41 E CB 0.522 30.247 29.700 0.042 0.000 1.158 41 E HN 1.097 nan 8.360 nan 0.000 0.540 42 G N 1.048 109.876 108.800 0.047 0.000 2.647 42 G HA2 -0.086 3.874 3.960 -0.000 0.000 0.234 42 G HA3 -0.086 3.874 3.960 -0.000 0.000 0.234 42 G C 0.179 175.118 174.900 0.065 0.000 1.252 42 G CA -0.177 44.929 45.100 0.011 0.000 0.846 42 G HN -0.023 nan 8.290 nan 0.000 0.589 43 D N -1.076 119.344 120.400 0.033 0.000 2.349 43 D HA -0.025 4.615 4.640 -0.000 0.000 0.224 43 D C 0.600 176.961 176.300 0.101 0.000 1.029 43 D CA 0.688 54.721 54.000 0.055 0.000 0.879 43 D CB 0.069 40.869 40.800 -0.001 0.000 0.906 43 D HN 0.616 nan 8.370 nan 0.000 0.528 44 H N 0.423 119.505 119.070 0.019 0.000 2.685 44 H HA 0.495 5.051 4.556 -0.000 0.000 0.286 44 H C -0.471 174.930 175.328 0.122 0.000 1.102 44 H CA -0.748 55.345 56.048 0.076 0.000 1.254 44 H CB 0.489 30.360 29.762 0.181 0.000 1.397 44 H HN -0.098 nan 8.280 nan 0.000 0.473 45 A N 4.754 127.714 122.820 0.234 0.000 2.409 45 A HA 0.421 4.741 4.320 -0.000 0.000 0.262 45 A C -0.568 176.959 177.584 -0.095 0.000 1.113 45 A CA -0.381 51.600 52.037 -0.093 0.000 0.790 45 A CB 0.472 19.180 19.000 -0.486 0.000 1.046 45 A HN 0.498 nan 8.150 nan 0.000 0.496 46 V N 3.573 123.351 119.914 -0.227 0.000 2.638 46 V HA 0.412 4.532 4.120 -0.000 0.000 0.306 46 V C -0.697 175.254 176.094 -0.238 0.000 1.052 46 V CA -0.561 61.600 62.300 -0.231 0.000 0.885 46 V CB 1.536 33.149 31.823 -0.349 0.000 0.999 46 V HN 0.857 nan 8.190 nan 0.000 0.424 47 L N 6.040 127.151 121.223 -0.186 0.000 2.282 47 L HA 0.635 4.975 4.340 -0.000 0.000 0.288 47 L C -0.735 176.069 176.870 -0.109 0.000 1.033 47 L CA 0.042 54.794 54.840 -0.147 0.000 0.807 47 L CB 1.208 43.172 42.059 -0.157 0.000 1.209 47 L HN 0.565 nan 8.230 nan 0.000 0.423 48 L N 6.360 127.496 121.223 -0.146 0.000 2.265 48 L HA 0.423 4.763 4.340 -0.000 0.000 0.289 48 L C -0.964 175.907 176.870 0.002 0.000 1.033 48 L CA -0.633 53.948 54.840 -0.431 0.000 0.814 48 L CB 1.111 42.487 42.059 -1.137 0.000 1.203 48 L HN 0.489 nan 8.230 nan 0.000 0.423 49 L N 6.494 127.851 121.223 0.223 0.000 2.265 49 L HA 0.505 4.845 4.340 -0.000 0.000 0.289 49 L C -2.020 175.238 176.870 0.648 0.000 1.033 49 L CA -1.407 53.785 54.840 0.587 0.000 0.814 49 L CB 0.965 43.340 42.059 0.526 0.000 1.203 49 L HN 0.348 nan 8.230 nan 0.000 0.423 50 P HA 0.196 nan 4.420 nan 0.000 0.276 50 P C -0.032 177.337 177.300 0.114 0.000 1.252 50 P CA -0.305 63.008 63.100 0.354 0.000 0.802 50 P CB 1.198 33.028 31.700 0.216 0.000 1.035 51 G N 1.046 109.760 108.800 -0.144 0.000 2.510 51 G HA2 0.468 4.428 3.960 -0.000 0.000 0.280 51 G HA3 0.468 4.428 3.960 -0.000 0.000 0.280 51 G C 0.101 174.823 174.900 -0.295 0.000 1.386 51 G CA -0.821 44.062 45.100 -0.363 0.000 1.047 51 G HN 0.590 nan 8.290 nan 0.000 0.527 52 M N -1.170 118.197 119.600 -0.389 0.000 2.290 52 M HA 0.269 4.749 4.480 -0.000 0.000 0.356 52 M C 0.353 176.212 176.300 -0.735 0.000 1.448 52 M CA 0.246 55.222 55.300 -0.540 0.000 0.993 52 M CB -0.117 31.850 32.600 -1.056 0.000 1.934 52 M HN 0.322 nan 8.290 nan 0.000 0.461 53 L N 1.557 121.980 121.223 -1.333 0.000 4.813 53 L HA -0.181 4.159 4.340 -0.000 0.000 0.434 53 L C 0.968 177.499 176.870 -0.564 0.000 1.106 53 L CA 1.751 55.963 54.840 -1.046 0.000 0.991 53 L CB -2.488 39.341 42.059 -0.384 0.000 2.005 53 L HN 1.190 nan 8.230 nan 0.000 0.817 54 G N -1.075 107.385 108.800 -0.565 0.000 2.621 54 G HA2 0.602 4.562 3.960 -0.000 0.000 0.271 54 G HA3 0.602 4.562 3.960 -0.000 0.000 0.271 54 G C 0.098 174.967 174.900 -0.051 0.000 1.236 54 G CA 0.529 45.512 45.100 -0.195 0.000 0.958 54 G HN 0.794 nan 8.290 nan 0.000 0.512 55 S N -2.663 113.044 115.700 0.012 0.000 2.587 55 S HA 0.531 5.001 4.470 -0.000 0.000 0.269 55 S C 0.970 175.676 174.600 0.177 0.000 1.154 55 S CA 0.205 58.457 58.200 0.087 0.000 0.824 55 S CB 1.132 64.344 63.200 0.020 0.000 1.118 55 S HN 1.297 nan 8.310 nan 0.000 0.462 56 G N 0.620 109.593 108.800 0.287 0.000 2.422 56 G HA2 -0.109 3.851 3.960 -0.000 0.000 0.218 56 G HA3 -0.109 3.851 3.960 -0.000 0.000 0.218 56 G C 0.839 175.900 174.900 0.267 0.000 1.146 56 G CA 1.188 46.519 45.100 0.385 0.000 0.769 56 G HN 0.796 nan 8.290 nan 0.000 0.547 57 E N 0.010 120.336 120.200 0.211 0.000 2.110 57 E HA -0.067 4.283 4.350 -0.000 0.000 0.193 57 E C 2.825 179.466 176.600 0.069 0.000 0.988 57 E CA 1.746 58.235 56.400 0.148 0.000 0.804 57 E CB -0.194 29.617 29.700 0.186 0.000 0.745 57 E HN 0.608 nan 8.360 nan 0.000 0.458 58 T N -2.591 111.980 114.554 0.028 0.000 3.040 58 T HA 0.054 4.404 4.350 -0.000 0.000 0.252 58 T C 0.949 175.626 174.700 -0.038 0.000 1.064 58 T CA 0.490 62.578 62.100 -0.021 0.000 1.110 58 T CB 0.101 68.934 68.868 -0.058 0.000 0.921 58 T HN -0.123 nan 8.240 nan 0.000 0.480 59 D N 0.130 120.481 120.400 -0.081 0.000 2.388 59 D HA 0.264 4.904 4.640 -0.000 0.000 0.208 59 D C 0.144 176.114 176.300 -0.551 0.000 1.035 59 D CA 0.280 54.106 54.000 -0.291 0.000 0.875 59 D CB 0.107 40.667 40.800 -0.401 0.000 0.984 59 D HN 0.505 nan 8.370 nan 0.000 0.508 60 F N -0.417 119.636 119.950 0.171 0.000 2.835 60 F HA 0.355 4.882 4.527 -0.000 0.000 0.342 60 F C 1.892 177.753 175.800 0.101 0.000 1.202 60 F CA -0.745 57.352 58.000 0.163 0.000 1.240 60 F CB 0.922 40.034 39.000 0.187 0.000 1.005 60 F HN -0.115 nan 8.300 nan 0.000 0.507 61 G N 1.871 110.763 108.800 0.154 0.000 2.514 61 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.217 61 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.217 61 G C -0.655 174.305 174.900 0.102 0.000 1.198 61 G CA 1.100 46.261 45.100 0.103 0.000 0.780 61 G HN 0.218 nan 8.290 nan 0.000 0.565 62 P HA -0.047 nan 4.420 nan 0.000 0.218 62 P C 1.745 179.116 177.300 0.118 0.000 1.149 62 P CA 1.170 64.310 63.100 0.067 0.000 0.817 62 P CB 0.073 31.781 31.700 0.013 0.000 0.785 63 Q N -0.877 119.038 119.800 0.192 0.000 2.062 63 Q HA 0.017 4.357 4.340 -0.000 0.000 0.196 63 Q C 2.132 178.209 176.000 0.128 0.000 0.967 63 Q CA 1.095 57.008 55.803 0.183 0.000 0.832 63 Q CB -1.219 27.672 28.738 0.255 0.000 0.899 63 Q HN 0.210 nan 8.270 nan 0.000 0.442 64 L N 0.830 122.144 121.223 0.152 0.000 2.265 64 L HA -0.204 4.136 4.340 -0.000 0.000 0.215 64 L C 2.111 179.038 176.870 0.096 0.000 1.117 64 L CA 1.502 56.414 54.840 0.120 0.000 0.782 64 L CB -0.277 41.868 42.059 0.144 0.000 0.914 64 L HN 0.321 nan 8.230 nan 0.000 0.441 65 K N -1.391 119.062 120.400 0.090 0.000 2.287 65 K HA 0.015 4.335 4.320 -0.000 0.000 0.199 65 K C 1.389 178.029 176.600 0.066 0.000 1.061 65 K CA 0.835 57.164 56.287 0.070 0.000 0.976 65 K CB -0.066 32.468 32.500 0.056 0.000 0.898 65 K HN 0.191 nan 8.250 nan 0.000 0.492 66 N N 0.475 119.218 118.700 0.071 0.000 2.415 66 N HA 0.179 4.919 4.740 -0.000 0.000 0.174 66 N C -0.286 175.272 175.510 0.079 0.000 1.048 66 N CA -0.327 52.763 53.050 0.067 0.000 0.895 66 N CB 0.274 38.796 38.487 0.059 0.000 1.036 66 N HN -0.013 nan 8.380 nan 0.000 0.449 67 L N 1.890 123.165 121.223 0.086 0.000 2.514 67 L HA -0.038 4.302 4.340 -0.000 0.000 0.280 67 L C 0.748 177.730 176.870 0.187 0.000 1.223 67 L CA -0.150 54.754 54.840 0.108 0.000 0.864 67 L CB 0.082 42.156 42.059 0.026 0.000 1.118 67 L HN 0.286 nan 8.230 nan 0.000 0.494 68 N N 3.060 121.929 118.700 0.281 0.000 2.394 68 N HA -0.089 4.651 4.740 -0.000 0.000 0.277 68 N C 0.663 176.267 175.510 0.157 0.000 1.346 68 N CA 0.501 53.658 53.050 0.178 0.000 0.910 68 N CB 0.575 39.103 38.487 0.069 0.000 1.201 68 N HN 0.511 nan 8.380 nan 0.000 0.488 69 K N 2.914 123.366 120.400 0.088 0.000 2.439 69 K HA -0.100 4.220 4.320 -0.000 0.000 0.197 69 K C 1.521 178.130 176.600 0.013 0.000 1.041 69 K CA 0.597 56.928 56.287 0.073 0.000 0.970 69 K CB 0.412 32.950 32.500 0.062 0.000 0.773 69 K HN 0.487 nan 8.250 nan 0.000 0.479 70 K N 0.666 121.040 120.400 -0.043 0.000 2.166 70 K HA 0.008 4.328 4.320 -0.000 0.000 0.201 70 K C 1.725 178.224 176.600 -0.168 0.000 1.052 70 K CA 0.410 56.649 56.287 -0.080 0.000 0.969 70 K CB 0.339 32.792 32.500 -0.078 0.000 0.761 70 K HN -0.022 nan 8.250 nan 0.000 0.459 71 L N 0.409 121.421 121.223 -0.353 0.000 2.162 71 L HA 0.158 4.498 4.340 -0.000 0.000 0.205 71 L C 0.530 176.994 176.870 -0.677 0.000 1.086 71 L CA 1.088 55.523 54.840 -0.673 0.000 0.778 71 L CB -0.439 40.869 42.059 -1.251 0.000 0.928 71 L HN 0.035 nan 8.230 nan 0.000 0.446 72 F N -1.266 118.674 119.950 -0.017 0.000 2.598 72 F HA 0.425 4.952 4.527 -0.000 0.000 0.327 72 F C 0.392 176.190 175.800 -0.003 0.000 1.057 72 F CA -0.850 57.130 58.000 -0.033 0.000 0.957 72 F CB 1.352 40.278 39.000 -0.123 0.000 1.278 72 F HN -0.442 nan 8.300 nan 0.000 0.484 73 T N 1.920 116.601 114.554 0.211 0.000 2.809 73 T HA 0.537 4.887 4.350 -0.000 0.000 0.296 73 T C -0.871 173.849 174.700 0.034 0.000 1.015 73 T CA -0.507 61.678 62.100 0.143 0.000 0.954 73 T CB 1.052 70.049 68.868 0.216 0.000 0.950 73 T HN 0.308 nan 8.240 nan 0.000 0.450 74 V N 4.586 124.527 119.914 0.044 0.000 2.435 74 V HA 0.600 4.720 4.120 -0.000 0.000 0.290 74 V C -0.146 175.953 176.094 0.008 0.000 1.030 74 V CA -0.703 61.583 62.300 -0.023 0.000 0.881 74 V CB 1.699 33.522 31.823 -0.001 0.000 0.983 74 V HN 0.629 nan 8.190 nan 0.000 0.445 75 V N 3.505 123.392 119.914 -0.045 0.000 2.588 75 V HA 0.819 4.939 4.120 -0.000 0.000 0.304 75 V C 0.107 176.251 176.094 0.084 0.000 1.042 75 V CA -0.569 61.762 62.300 0.052 0.000 0.877 75 V CB 1.921 33.725 31.823 -0.032 0.000 0.996 75 V HN 0.990 nan 8.190 nan 0.000 0.425 76 A N 5.799 128.744 122.820 0.208 0.000 2.291 76 A HA 0.757 5.077 4.320 -0.000 0.000 0.311 76 A C -0.729 177.123 177.584 0.446 0.000 1.224 76 A CA -0.596 51.609 52.037 0.279 0.000 0.821 76 A CB 0.703 19.881 19.000 0.296 0.000 1.172 76 A HN 0.953 nan 8.150 nan 0.000 0.494 77 W N 1.678 123.108 121.300 0.216 0.000 2.436 77 W HA 0.714 5.374 4.660 -0.000 0.000 0.347 77 W C -1.717 174.985 176.519 0.305 0.000 1.136 77 W CA -1.186 56.316 57.345 0.261 0.000 1.286 77 W CB 0.334 29.911 29.460 0.194 0.000 1.253 77 W HN 0.467 nan 8.180 nan 0.000 0.617 78 D N 3.198 123.647 120.400 0.082 0.000 2.392 78 D HA 0.365 5.005 4.640 -0.000 0.000 0.228 78 D C -2.340 173.706 176.300 -0.424 0.000 1.074 78 D CA -1.607 52.328 54.000 -0.109 0.000 0.838 78 D CB 1.444 42.352 40.800 0.179 0.000 1.067 78 D HN -0.122 nan 8.370 nan 0.000 0.511 79 P HA 0.043 nan 4.420 nan 0.000 0.268 79 P C -0.080 177.015 177.300 -0.341 0.000 1.208 79 P CA -0.383 62.188 63.100 -0.882 0.000 0.777 79 P CB 0.461 31.752 31.700 -0.681 0.000 0.875 80 R N 1.847 122.241 120.500 -0.177 0.000 2.537 80 R HA 0.236 4.576 4.340 -0.000 0.000 0.281 80 R C 0.960 177.116 176.300 -0.239 0.000 0.988 80 R CA 0.490 56.525 56.100 -0.109 0.000 1.077 80 R CB -1.229 29.046 30.300 -0.042 0.000 0.932 80 R HN 0.779 nan 8.270 nan 0.000 0.409 81 G N 1.449 110.194 108.800 -0.091 0.000 2.199 81 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.254 81 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.254 81 G C -0.249 174.776 174.900 0.208 0.000 0.982 81 G CA 0.338 45.424 45.100 -0.023 0.000 0.632 81 G HN 0.703 nan 8.290 nan 0.000 0.529 82 Y N -0.161 120.174 120.300 0.058 0.000 2.567 82 Y HA 0.436 4.986 4.550 -0.000 0.000 0.333 82 Y C 1.597 177.578 175.900 0.135 0.000 1.106 82 Y CA -0.806 57.384 58.100 0.151 0.000 1.157 82 Y CB 1.573 40.045 38.460 0.021 0.000 1.277 82 Y HN 0.725 nan 8.280 nan 0.000 0.490 83 G N 1.023 109.999 108.800 0.293 0.000 2.651 83 G HA2 -0.398 3.562 3.960 -0.000 0.000 0.315 83 G HA3 -0.398 3.562 3.960 -0.000 0.000 0.315 83 G C 0.044 174.731 174.900 -0.355 0.000 1.258 83 G CA 1.031 46.031 45.100 -0.167 0.000 1.002 83 G HN 0.891 nan 8.290 nan 0.000 0.551 84 H N 0.402 119.491 119.070 0.032 0.000 2.520 84 H HA 0.499 5.055 4.556 -0.000 0.000 0.284 84 H C 1.293 176.622 175.328 0.002 0.000 1.037 84 H CA 0.578 56.568 56.048 -0.098 0.000 1.168 84 H CB 0.560 30.027 29.762 -0.491 0.000 1.497 84 H HN 0.240 nan 8.280 nan 0.000 0.547 85 S N 1.886 117.675 115.700 0.149 0.000 3.697 85 S HA 0.255 4.725 4.470 -0.000 0.000 0.207 85 S C 0.183 174.826 174.600 0.072 0.000 1.459 85 S CA -0.296 57.987 58.200 0.139 0.000 1.122 85 S CB -0.390 62.895 63.200 0.142 0.000 1.311 85 S HN 0.342 nan 8.310 nan 0.000 0.487 86 R N 2.391 122.915 120.500 0.040 0.000 2.538 86 R HA 0.397 4.737 4.340 -0.000 0.000 0.292 86 R C -2.682 173.606 176.300 -0.019 0.000 1.008 86 R CA -1.635 54.457 56.100 -0.014 0.000 0.896 86 R CB 1.390 31.646 30.300 -0.074 0.000 1.187 86 R HN 0.224 nan 8.270 nan 0.000 0.440 87 P HA 0.164 nan 4.420 nan 0.000 0.272 87 P C -2.538 174.764 177.300 0.003 0.000 1.240 87 P CA -0.981 62.106 63.100 -0.021 0.000 0.791 87 P CB 0.314 32.004 31.700 -0.017 0.000 0.978 88 P HA 0.243 nan 4.420 nan 0.000 0.282 88 P C -0.727 176.557 177.300 -0.027 0.000 1.287 88 P CA -0.251 62.837 63.100 -0.021 0.000 0.792 88 P CB 0.626 32.311 31.700 -0.024 0.000 1.163 89 D N -0.719 119.670 120.400 -0.018 0.000 2.313 89 D HA 0.324 4.964 4.640 -0.000 0.000 0.247 89 D C 0.331 176.626 176.300 -0.007 0.000 1.094 89 D CA -0.062 53.966 54.000 0.046 0.000 0.925 89 D CB 0.415 41.267 40.800 0.087 0.000 1.188 89 D HN 0.141 nan 8.370 nan 0.000 0.430 90 R N 1.730 122.238 120.500 0.012 0.000 2.438 90 R HA 0.301 4.641 4.340 -0.000 0.000 0.287 90 R C -1.036 175.022 176.300 -0.403 0.000 1.077 90 R CA -0.126 55.799 56.100 -0.291 0.000 1.034 90 R CB 0.269 30.362 30.300 -0.346 0.000 0.993 90 R HN 0.532 nan 8.270 nan 0.000 0.459 91 D N 2.415 122.461 120.400 -0.589 0.000 2.552 91 D HA 0.219 4.859 4.640 -0.000 0.000 0.239 91 D C -1.121 174.709 176.300 -0.783 0.000 1.139 91 D CA -0.610 53.106 54.000 -0.473 0.000 0.914 91 D CB 0.670 41.345 40.800 -0.209 0.000 1.461 91 D HN 0.431 nan 8.370 nan 0.000 0.462 92 F N 0.510 120.293 119.950 -0.278 0.000 2.550 92 F HA 0.319 4.846 4.527 -0.000 0.000 0.348 92 F C -2.052 173.671 175.800 -0.129 0.000 1.219 92 F CA -1.401 56.341 58.000 -0.429 0.000 1.203 92 F CB 1.448 40.011 39.000 -0.727 0.000 1.436 92 F HN -0.055 nan 8.300 nan 0.000 0.541 93 P HA 0.140 nan 4.420 nan 0.000 0.274 93 P C 0.660 178.105 177.300 0.242 0.000 1.256 93 P CA -0.062 63.121 63.100 0.139 0.000 0.795 93 P CB 1.213 32.972 31.700 0.098 0.000 1.038 94 A N 1.433 124.323 122.820 0.117 0.000 2.032 94 A HA -0.203 4.117 4.320 -0.000 0.000 0.221 94 A C 1.263 178.974 177.584 0.212 0.000 1.165 94 A CA 2.222 54.299 52.037 0.067 0.000 0.645 94 A CB -1.244 17.769 19.000 0.021 0.000 0.807 94 A HN 0.689 nan 8.150 nan 0.000 0.453 95 D N -1.212 119.319 120.400 0.218 0.000 2.424 95 D HA 0.061 4.700 4.640 -0.000 0.000 0.220 95 D C 1.022 177.451 176.300 0.214 0.000 1.150 95 D CA -0.055 54.076 54.000 0.218 0.000 0.831 95 D CB -1.110 39.790 40.800 0.166 0.000 0.981 95 D HN 0.526 nan 8.370 nan 0.000 0.500 96 F N -0.200 119.843 119.950 0.154 0.000 2.192 96 F HA -0.038 4.489 4.527 -0.000 0.000 0.301 96 F C 1.376 177.222 175.800 0.077 0.000 1.079 96 F CA 0.643 58.674 58.000 0.052 0.000 1.303 96 F CB -0.872 38.116 39.000 -0.021 0.000 1.024 96 F HN -0.101 nan 8.300 nan 0.000 0.494 97 F N 1.166 120.878 119.950 -0.397 0.000 2.206 97 F HA -0.050 4.477 4.527 -0.000 0.000 0.298 97 F C 2.385 178.193 175.800 0.014 0.000 1.090 97 F CA 1.481 59.339 58.000 -0.237 0.000 1.323 97 F CB -0.425 38.347 39.000 -0.380 0.000 1.028 97 F HN 0.003 nan 8.300 nan 0.000 0.492 98 E N -0.216 120.119 120.200 0.225 0.000 2.208 98 E HA -0.171 4.179 4.350 -0.000 0.000 0.193 98 E C 2.121 178.845 176.600 0.207 0.000 0.988 98 E CA 0.451 56.972 56.400 0.203 0.000 0.828 98 E CB -0.119 29.685 29.700 0.173 0.000 0.763 98 E HN 0.282 nan 8.360 nan 0.000 0.478 99 R N 0.957 121.576 120.500 0.199 0.000 2.075 99 R HA -0.147 4.193 4.340 -0.000 0.000 0.232 99 R C 1.290 177.724 176.300 0.223 0.000 1.126 99 R CA 1.530 57.740 56.100 0.184 0.000 0.963 99 R CB 0.098 30.495 30.300 0.162 0.000 0.858 99 R HN 0.053 nan 8.270 nan 0.000 0.435 100 D N 0.304 120.876 120.400 0.287 0.000 2.144 100 D HA -0.093 4.547 4.640 -0.000 0.000 0.200 100 D C 1.657 178.182 176.300 0.376 0.000 0.978 100 D CA 1.394 55.658 54.000 0.440 0.000 0.833 100 D CB -0.127 40.965 40.800 0.487 0.000 0.961 100 D HN 0.374 nan 8.370 nan 0.000 0.470 101 A N 0.728 123.718 122.820 0.284 0.000 1.930 101 A HA -0.182 4.138 4.320 -0.000 0.000 0.217 101 A C 2.080 179.735 177.584 0.118 0.000 1.175 101 A CA 1.536 53.701 52.037 0.213 0.000 0.627 101 A CB -0.369 18.781 19.000 0.250 0.000 0.815 101 A HN 0.153 nan 8.150 nan 0.000 0.443 102 K N -0.473 120.010 120.400 0.138 0.000 2.057 102 K HA -0.167 4.153 4.320 -0.000 0.000 0.206 102 K C 1.235 177.773 176.600 -0.104 0.000 1.050 102 K CA 1.556 57.851 56.287 0.013 0.000 0.935 102 K CB -0.167 32.394 32.500 0.100 0.000 0.715 102 K HN 0.328 nan 8.250 nan 0.000 0.439 103 D N 0.597 120.992 120.400 -0.009 0.000 2.117 103 D HA -0.130 4.510 4.640 -0.000 0.000 0.197 103 D C 1.782 177.894 176.300 -0.312 0.000 0.987 103 D CA 1.300 55.286 54.000 -0.023 0.000 0.829 103 D CB -0.238 40.709 40.800 0.245 0.000 0.961 103 D HN 0.351 nan 8.370 nan 0.000 0.460 104 A N 0.596 123.046 122.820 -0.616 0.000 1.865 104 A HA -0.156 4.164 4.320 -0.000 0.000 0.217 104 A C 2.533 179.785 177.584 -0.553 0.000 1.191 104 A CA 1.479 52.873 52.037 -1.073 0.000 0.623 104 A CB -0.809 17.648 19.000 -0.905 0.000 0.826 104 A HN 0.157 nan 8.150 nan 0.000 0.444 105 V N 0.487 120.168 119.914 -0.387 0.000 2.453 105 V HA -0.186 3.934 4.120 -0.000 0.000 0.247 105 V C 2.071 177.928 176.094 -0.394 0.000 1.048 105 V CA 2.120 64.203 62.300 -0.362 0.000 1.049 105 V CB -0.782 30.698 31.823 -0.571 0.000 0.672 105 V HN 0.482 nan 8.190 nan 0.000 0.457 106 D N -0.044 120.142 120.400 -0.357 0.000 2.178 106 D HA -0.149 4.491 4.640 -0.000 0.000 0.201 106 D C 2.029 178.225 176.300 -0.174 0.000 0.980 106 D CA 1.104 54.949 54.000 -0.258 0.000 0.842 106 D CB -0.142 40.552 40.800 -0.177 0.000 0.948 106 D HN 0.405 nan 8.370 nan 0.000 0.472 107 L N -0.003 121.112 121.223 -0.179 0.000 2.017 107 L HA -0.170 4.170 4.340 -0.000 0.000 0.208 107 L C 2.167 178.979 176.870 -0.096 0.000 1.073 107 L CA 1.095 55.860 54.840 -0.125 0.000 0.745 107 L CB -0.089 41.882 42.059 -0.146 0.000 0.894 107 L HN -0.076 nan 8.230 nan 0.000 0.432 108 M N -0.217 119.340 119.600 -0.073 0.000 2.159 108 M HA -0.204 4.276 4.480 -0.000 0.000 0.263 108 M C 2.203 178.640 176.300 0.227 0.000 1.063 108 M CA 1.694 57.082 55.300 0.147 0.000 1.110 108 M CB -0.980 31.732 32.600 0.188 0.000 1.374 108 M HN 0.250 nan 8.290 nan 0.000 0.411 109 K N 0.071 120.492 120.400 0.036 0.000 2.097 109 K HA -0.050 4.270 4.320 -0.000 0.000 0.206 109 K C 2.076 178.657 176.600 -0.032 0.000 1.049 109 K CA 1.384 57.654 56.287 -0.027 0.000 0.933 109 K CB -0.261 32.099 32.500 -0.233 0.000 0.717 109 K HN 0.291 nan 8.250 nan 0.000 0.442 110 A N 1.329 124.119 122.820 -0.050 0.000 1.972 110 A HA -0.111 4.209 4.320 -0.000 0.000 0.219 110 A C 1.841 179.391 177.584 -0.056 0.000 1.169 110 A CA 1.202 53.211 52.037 -0.045 0.000 0.635 110 A CB -0.470 18.510 19.000 -0.034 0.000 0.810 110 A HN 0.194 nan 8.150 nan 0.000 0.446 111 L N -1.223 119.966 121.223 -0.057 0.000 2.627 111 L HA 0.038 4.378 4.340 -0.000 0.000 0.232 111 L C 0.249 176.890 176.870 -0.382 0.000 1.150 111 L CA -0.019 54.732 54.840 -0.148 0.000 0.917 111 L CB -0.016 42.025 42.059 -0.030 0.000 1.104 111 L HN 0.254 nan 8.230 nan 0.000 0.445 112 K N -1.635 118.632 120.400 -0.222 0.000 3.391 112 K HA -0.196 4.124 4.320 -0.000 0.000 0.307 112 K C -0.329 176.111 176.600 -0.268 0.000 1.304 112 K CA 0.836 56.982 56.287 -0.234 0.000 0.904 112 K CB -2.618 29.728 32.500 -0.257 0.000 1.293 112 K HN 0.178 nan 8.250 nan 0.000 0.470 113 F N 1.469 121.449 119.950 0.051 0.000 2.412 113 F HA 0.152 4.679 4.527 -0.000 0.000 0.348 113 F C 1.873 177.747 175.800 0.123 0.000 1.102 113 F CA -0.305 57.724 58.000 0.047 0.000 1.196 113 F CB 0.754 39.764 39.000 0.017 0.000 1.144 113 F HN -0.174 nan 8.300 nan 0.000 0.541 114 K N 1.295 121.818 120.400 0.205 0.000 2.356 114 K HA 0.114 4.434 4.320 -0.000 0.000 0.195 114 K C 0.192 176.817 176.600 0.042 0.000 1.037 114 K CA 0.405 56.802 56.287 0.183 0.000 1.014 114 K CB 0.489 33.039 32.500 0.084 0.000 0.815 114 K HN 0.460 nan 8.250 nan 0.000 0.507 115 K N 0.719 120.979 120.400 -0.234 0.000 2.578 115 K HA 0.258 4.578 4.320 -0.000 0.000 0.269 115 K C -1.911 174.393 176.600 -0.494 0.000 0.941 115 K CA -0.689 55.261 56.287 -0.561 0.000 0.847 115 K CB 2.201 34.549 32.500 -0.253 0.000 1.397 115 K HN -0.077 nan 8.250 nan 0.000 0.422 116 V N -1.399 118.187 119.914 -0.546 0.000 3.147 116 V HA 0.687 4.807 4.120 -0.000 0.000 0.306 116 V C -1.046 175.001 176.094 -0.079 0.000 1.209 116 V CA -0.645 61.490 62.300 -0.274 0.000 1.023 116 V CB 1.908 33.541 31.823 -0.317 0.000 1.059 116 V HN 0.679 nan 8.190 nan 0.000 0.435 117 S N 2.112 117.850 115.700 0.062 0.000 2.651 117 S HA 0.870 5.340 4.470 -0.000 0.000 0.291 117 S C -0.608 174.015 174.600 0.037 0.000 1.141 117 S CA -0.696 57.591 58.200 0.145 0.000 1.027 117 S CB 1.210 64.616 63.200 0.343 0.000 1.043 117 S HN 0.729 nan 8.310 nan 0.000 0.530 118 L N 2.059 123.325 121.223 0.071 0.000 2.365 118 L HA 0.580 4.920 4.340 -0.000 0.000 0.273 118 L C -1.466 175.477 176.870 0.122 0.000 1.000 118 L CA -0.816 54.063 54.840 0.065 0.000 0.819 118 L CB 1.374 43.486 42.059 0.088 0.000 1.284 118 L HN 0.341 nan 8.230 nan 0.000 0.418 119 L N 2.490 123.787 121.223 0.123 0.000 2.324 119 L HA 0.615 4.955 4.340 -0.000 0.000 0.274 119 L C 0.233 177.258 176.870 0.258 0.000 1.012 119 L CA 0.104 55.133 54.840 0.315 0.000 0.859 119 L CB 1.574 43.797 42.059 0.274 0.000 1.224 119 L HN 0.635 nan 8.230 nan 0.000 0.429 120 G N 2.129 111.054 108.800 0.208 0.000 2.422 120 G HA2 0.366 4.326 3.960 -0.000 0.000 0.317 120 G HA3 0.366 4.326 3.960 -0.000 0.000 0.317 120 G C -1.977 172.603 174.900 -0.533 0.000 1.210 120 G CA -0.392 44.693 45.100 -0.025 0.000 0.930 120 G HN 0.439 nan 8.290 nan 0.000 0.468 121 W N 3.799 124.579 121.300 -0.866 0.000 2.349 121 W HA 0.571 5.231 4.660 0.000 0.000 0.309 121 W C 0.744 176.903 176.519 -0.600 0.000 1.083 121 W CA -0.140 56.398 57.345 -1.345 0.000 1.224 121 W CB 1.119 29.800 29.460 -1.299 0.000 1.256 121 W HN 0.938 nan 8.180 nan 0.000 0.461 122 S N 3.496 118.778 115.700 -0.696 0.000 4.064 122 S HA -0.397 4.073 4.470 -0.000 0.000 0.625 122 S C 1.608 176.080 174.600 -0.214 0.000 2.010 122 S CA 1.761 59.659 58.200 -0.505 0.000 4.186 122 S CB -1.457 61.212 63.200 -0.884 0.000 0.211 122 S HN 0.788 nan 8.310 nan 0.000 0.605 123 N N 1.147 119.785 118.700 -0.104 0.000 2.348 123 N HA -0.095 4.645 4.740 -0.000 0.000 0.185 123 N C 1.695 177.323 175.510 0.197 0.000 1.019 123 N CA 0.898 54.065 53.050 0.195 0.000 0.880 123 N CB -0.619 38.145 38.487 0.462 0.000 0.965 123 N HN 0.641 nan 8.380 nan 0.000 0.437 124 G N 0.145 108.990 108.800 0.076 0.000 2.448 124 G HA2 -0.108 3.852 3.960 -0.000 0.000 0.218 124 G HA3 -0.108 3.852 3.960 -0.000 0.000 0.218 124 G C 1.420 176.377 174.900 0.096 0.000 1.135 124 G CA 0.710 45.910 45.100 0.166 0.000 0.784 124 G HN 0.346 nan 8.290 nan 0.000 0.543 125 G N 0.885 109.666 108.800 -0.032 0.000 2.430 125 G HA2 -0.044 3.916 3.960 -0.000 0.000 0.216 125 G HA3 -0.044 3.916 3.960 -0.000 0.000 0.216 125 G C 1.702 176.593 174.900 -0.014 0.000 1.146 125 G CA 0.447 45.535 45.100 -0.021 0.000 0.793 125 G HN 0.420 nan 8.290 nan 0.000 0.537 126 I N 1.115 121.637 120.570 -0.081 0.000 2.179 126 I HA -0.172 3.998 4.170 -0.000 0.000 0.242 126 I C 2.944 179.000 176.117 -0.101 0.000 1.088 126 I CA 1.494 62.664 61.300 -0.215 0.000 1.357 126 I CB -0.681 36.961 38.000 -0.597 0.000 1.051 126 I HN 0.083 nan 8.210 nan 0.000 0.409 127 T N 0.998 115.590 114.554 0.064 0.000 2.720 127 T HA -0.179 4.171 4.350 -0.000 0.000 0.268 127 T C 2.048 176.837 174.700 0.149 0.000 1.037 127 T CA 1.516 63.733 62.100 0.195 0.000 1.144 127 T CB -0.342 68.746 68.868 0.368 0.000 0.864 127 T HN 0.492 nan 8.240 nan 0.000 0.444 128 A N 1.058 123.956 122.820 0.130 0.000 1.930 128 A HA 0.066 4.386 4.320 -0.000 0.000 0.217 128 A C 2.314 179.952 177.584 0.089 0.000 1.175 128 A CA 1.041 53.149 52.037 0.118 0.000 0.627 128 A CB -0.799 18.273 19.000 0.121 0.000 0.815 128 A HN 0.465 nan 8.150 nan 0.000 0.443 129 L N -0.561 120.693 121.223 0.051 0.000 2.046 129 L HA -0.193 4.147 4.340 -0.000 0.000 0.208 129 L C 2.476 179.350 176.870 0.007 0.000 1.077 129 L CA 1.299 56.154 54.840 0.025 0.000 0.747 129 L CB -0.471 41.584 42.059 -0.007 0.000 0.896 129 L HN 0.396 nan 8.230 nan 0.000 0.432 130 I N -0.388 120.184 120.570 0.002 0.000 2.179 130 I HA -0.280 3.890 4.170 -0.000 0.000 0.242 130 I C 2.812 178.959 176.117 0.050 0.000 1.088 130 I CA 1.163 62.462 61.300 -0.001 0.000 1.357 130 I CB -0.509 37.507 38.000 0.027 0.000 1.051 130 I HN 0.195 nan 8.210 nan 0.000 0.409 131 A N 0.860 123.766 122.820 0.142 0.000 1.908 131 A HA -0.220 4.100 4.320 -0.000 0.000 0.218 131 A C 2.537 180.254 177.584 0.221 0.000 1.181 131 A CA 2.086 54.290 52.037 0.277 0.000 0.627 131 A CB -0.911 18.237 19.000 0.247 0.000 0.818 131 A HN 0.452 nan 8.150 nan 0.000 0.445 132 A N -0.378 122.521 122.820 0.132 0.000 1.933 132 A HA 0.179 4.499 4.320 -0.000 0.000 0.218 132 A C 2.470 180.077 177.584 0.038 0.000 1.175 132 A CA 2.049 54.148 52.037 0.103 0.000 0.628 132 A CB -0.893 18.157 19.000 0.083 0.000 0.814 132 A HN 1.061 nan 8.150 nan 0.000 0.444 133 A N -0.409 122.403 122.820 -0.014 0.000 1.929 133 A HA -0.073 4.247 4.320 -0.000 0.000 0.216 133 A C 2.086 179.584 177.584 -0.143 0.000 1.176 133 A CA 1.619 53.616 52.037 -0.067 0.000 0.628 133 A CB -0.269 18.676 19.000 -0.092 0.000 0.816 133 A HN 0.525 nan 8.150 nan 0.000 0.444 134 K N -2.005 118.234 120.400 -0.268 0.000 2.262 134 K HA 0.065 4.385 4.320 -0.000 0.000 0.200 134 K C -0.561 175.529 176.600 -0.849 0.000 1.049 134 K CA 0.656 56.577 56.287 -0.610 0.000 0.979 134 K CB 0.136 32.120 32.500 -0.859 0.000 0.773 134 K HN 0.626 nan 8.250 nan 0.000 0.474 135 Y N 0.459 120.787 120.300 0.046 0.000 2.473 135 Y HA 0.188 4.738 4.550 -0.000 0.000 0.345 135 Y C -1.956 174.005 175.900 0.101 0.000 0.932 135 Y CA -2.021 56.118 58.100 0.065 0.000 1.124 135 Y CB 0.713 39.209 38.460 0.060 0.000 1.162 135 Y HN -0.013 nan 8.280 nan 0.000 0.629 136 P HA -0.207 nan 4.420 nan 0.000 0.218 136 P C 1.434 178.812 177.300 0.130 0.000 1.148 136 P CA 1.891 65.054 63.100 0.106 0.000 0.822 136 P CB 0.303 32.033 31.700 0.050 0.000 0.784 137 S N -2.413 113.378 115.700 0.152 0.000 2.481 137 S HA -0.135 4.335 4.470 -0.000 0.000 0.231 137 S C 1.959 176.683 174.600 0.206 0.000 0.996 137 S CA 0.226 58.514 58.200 0.147 0.000 0.942 137 S CB -1.261 62.018 63.200 0.132 0.000 0.768 137 S HN 0.068 nan 8.310 nan 0.000 0.520 138 Y N 1.484 121.843 120.300 0.098 0.000 2.510 138 Y HA 0.450 5.000 4.550 -0.000 0.000 0.273 138 Y C 0.148 176.098 175.900 0.084 0.000 1.119 138 Y CA -0.753 57.396 58.100 0.082 0.000 1.286 138 Y CB 0.341 38.847 38.460 0.076 0.000 1.061 138 Y HN 0.153 nan 8.280 nan 0.000 0.542 139 I N 0.617 121.260 120.570 0.121 0.000 2.336 139 I HA 0.130 4.300 4.170 -0.000 0.000 0.292 139 I C 0.924 177.084 176.117 0.071 0.000 0.991 139 I CA -0.401 60.936 61.300 0.062 0.000 1.227 139 I CB 0.947 39.018 38.000 0.119 0.000 1.366 139 I HN 0.185 nan 8.210 nan 0.000 0.466 140 H N 7.388 126.426 119.070 -0.053 0.000 2.287 140 H HA 0.253 4.809 4.556 -0.000 0.000 0.309 140 H C 0.118 175.445 175.328 -0.001 0.000 1.059 140 H CA 1.626 57.642 56.048 -0.054 0.000 1.357 140 H CB 0.703 30.391 29.762 -0.124 0.000 1.409 140 H HN 0.538 nan 8.280 nan 0.000 0.515 141 K N -0.569 119.824 120.400 -0.013 0.000 2.469 141 K HA 0.394 4.714 4.320 -0.000 0.000 0.268 141 K C -1.372 175.321 176.600 0.156 0.000 1.027 141 K CA -1.057 55.228 56.287 -0.003 0.000 0.893 141 K CB 3.040 35.491 32.500 -0.081 0.000 1.460 141 K HN 0.331 nan 8.250 nan 0.000 0.449 142 M N -0.793 118.962 119.600 0.259 0.000 2.471 142 M HA 0.469 4.949 4.480 -0.000 0.000 0.284 142 M C -2.060 174.387 176.300 0.245 0.000 1.203 142 M CA -0.798 54.638 55.300 0.228 0.000 0.915 142 M CB 2.158 34.858 32.600 0.167 0.000 1.734 142 M HN 0.279 nan 8.290 nan 0.000 0.485 143 V N 5.095 125.146 119.914 0.229 0.000 2.525 143 V HA 0.684 4.804 4.120 -0.000 0.000 0.299 143 V C -0.510 175.862 176.094 0.464 0.000 1.034 143 V CA -0.485 61.944 62.300 0.216 0.000 0.863 143 V CB 1.635 33.537 31.823 0.132 0.000 0.999 143 V HN 0.875 nan 8.190 nan 0.000 0.423 144 I N 1.950 122.792 120.570 0.452 0.000 2.828 144 I HA 0.971 5.141 4.170 -0.000 0.000 0.302 144 I C -1.264 175.264 176.117 0.685 0.000 1.101 144 I CA -0.773 60.836 61.300 0.515 0.000 1.031 144 I CB 2.451 40.587 38.000 0.227 0.000 1.231 144 I HN 0.801 nan 8.210 nan 0.000 0.427 145 W N 2.557 123.976 121.300 0.199 0.000 3.372 145 W HA 0.722 5.382 4.660 0.000 0.000 0.315 145 W C 0.234 176.887 176.519 0.223 0.000 1.223 145 W CA -0.800 56.669 57.345 0.207 0.000 1.202 145 W CB 0.891 30.462 29.460 0.185 0.000 1.367 145 W HN 1.054 nan 8.180 nan 0.000 0.531 146 G N 0.438 109.432 108.800 0.324 0.000 2.160 146 G HA2 0.114 4.074 3.960 -0.000 0.000 0.251 146 G HA3 0.114 4.074 3.960 -0.000 0.000 0.251 146 G C 0.037 175.011 174.900 0.124 0.000 1.008 146 G CA 0.155 45.399 45.100 0.241 0.000 0.724 146 G HN 1.461 nan 8.290 nan 0.000 0.514 147 A N 0.105 122.969 122.820 0.073 0.000 2.279 147 A HA 0.759 5.079 4.320 -0.000 0.000 0.303 147 A C 0.270 177.788 177.584 -0.109 0.000 1.108 147 A CA 0.040 52.054 52.037 -0.038 0.000 0.830 147 A CB 0.606 19.586 19.000 -0.032 0.000 1.106 147 A HN 1.140 nan 8.150 nan 0.000 0.493 148 N N 0.391 118.928 118.700 -0.272 0.000 2.430 148 N HA 0.407 5.147 4.740 -0.000 0.000 0.290 148 N C -0.144 175.144 175.510 -0.369 0.000 1.063 148 N CA 0.034 52.742 53.050 -0.571 0.000 0.883 148 N CB 1.948 39.719 38.487 -1.193 0.000 1.465 148 N HN 0.505 nan 8.380 nan 0.000 0.493 149 A N 1.411 124.179 122.820 -0.086 0.000 2.235 149 A HA 0.148 4.468 4.320 -0.000 0.000 0.208 149 A C -0.279 177.395 177.584 0.150 0.000 1.172 149 A CA 0.635 52.717 52.037 0.075 0.000 0.786 149 A CB -0.662 18.560 19.000 0.371 0.000 0.804 149 A HN 0.821 nan 8.150 nan 0.000 0.479 150 Y N -5.577 114.675 120.300 -0.081 0.000 2.725 150 Y HA 0.629 5.179 4.550 -0.000 0.000 0.333 150 Y C -1.129 174.801 175.900 0.051 0.000 1.242 150 Y CA -1.701 56.379 58.100 -0.034 0.000 1.059 150 Y CB 0.866 39.316 38.460 -0.017 0.000 1.306 150 Y HN -0.195 nan 8.280 nan 0.000 0.454 151 V N 2.063 122.086 119.914 0.181 0.000 2.448 151 V HA 0.666 4.786 4.120 -0.000 0.000 0.295 151 V C 0.027 176.227 176.094 0.176 0.000 1.025 151 V CA 0.070 62.447 62.300 0.128 0.000 0.859 151 V CB 1.295 33.215 31.823 0.162 0.000 0.988 151 V HN 1.061 nan 8.190 nan 0.000 0.431 152 T N -0.576 114.058 114.554 0.134 0.000 2.841 152 T HA 0.372 4.722 4.350 -0.000 0.000 0.276 152 T C 0.556 175.276 174.700 0.033 0.000 1.003 152 T CA -0.577 61.598 62.100 0.125 0.000 0.995 152 T CB 1.627 70.597 68.868 0.171 0.000 1.260 152 T HN 0.413 nan 8.240 nan 0.000 0.581 153 D N -0.114 120.299 120.400 0.021 0.000 2.144 153 D HA -0.066 4.574 4.640 -0.000 0.000 0.200 153 D C 1.775 178.056 176.300 -0.031 0.000 0.978 153 D CA 1.149 55.145 54.000 -0.007 0.000 0.833 153 D CB -0.104 40.695 40.800 -0.002 0.000 0.961 153 D HN 0.805 nan 8.370 nan 0.000 0.470 154 E N 0.459 120.657 120.200 -0.004 0.000 2.106 154 E HA -0.159 4.191 4.350 -0.000 0.000 0.192 154 E C 1.234 177.766 176.600 -0.113 0.000 0.984 154 E CA 0.944 57.338 56.400 -0.010 0.000 0.806 154 E CB 0.268 30.018 29.700 0.082 0.000 0.750 154 E HN 0.177 nan 8.360 nan 0.000 0.458 155 D N -0.111 120.188 120.400 -0.168 0.000 2.084 155 D HA -0.145 4.495 4.640 -0.000 0.000 0.196 155 D C 2.010 177.808 176.300 -0.837 0.000 0.985 155 D CA 1.104 54.776 54.000 -0.547 0.000 0.826 155 D CB -0.510 40.035 40.800 -0.424 0.000 0.978 155 D HN 0.082 nan 8.370 nan 0.000 0.456 156 S N 0.140 115.599 115.700 -0.403 0.000 2.372 156 S HA -0.237 4.233 4.470 -0.000 0.000 0.227 156 S C 1.941 176.452 174.600 -0.148 0.000 1.044 156 S CA 1.368 59.443 58.200 -0.208 0.000 1.050 156 S CB -0.108 63.051 63.200 -0.068 0.000 0.901 156 S HN -0.019 nan 8.310 nan 0.000 0.447 157 M N 1.141 120.662 119.600 -0.131 0.000 2.099 157 M HA 0.148 4.628 4.480 -0.000 0.000 0.262 157 M C 1.953 178.219 176.300 -0.056 0.000 1.067 157 M CA 1.280 56.542 55.300 -0.062 0.000 1.124 157 M CB -0.840 31.733 32.600 -0.044 0.000 1.353 157 M HN 0.376 nan 8.290 nan 0.000 0.410 158 I N -1.205 119.284 120.570 -0.136 0.000 2.151 158 I HA -0.411 3.759 4.170 -0.000 0.000 0.243 158 I C 2.063 178.247 176.117 0.112 0.000 1.080 158 I CA 1.739 63.000 61.300 -0.065 0.000 1.339 158 I CB -0.564 37.353 38.000 -0.139 0.000 1.039 158 I HN 0.328 nan 8.210 nan 0.000 0.409 159 Y N 0.035 120.379 120.300 0.073 0.000 2.274 159 Y HA -0.277 4.273 4.550 -0.000 0.000 0.290 159 Y C 2.578 178.549 175.900 0.119 0.000 1.145 159 Y CA 0.356 58.548 58.100 0.153 0.000 1.203 159 Y CB -0.219 38.285 38.460 0.073 0.000 0.984 159 Y HN 0.184 nan 8.280 nan 0.000 0.533 160 E N 0.476 120.794 120.200 0.196 0.000 2.152 160 E HA -0.085 4.265 4.350 -0.000 0.000 0.192 160 E C 2.310 178.980 176.600 0.116 0.000 0.983 160 E CA 1.031 57.506 56.400 0.124 0.000 0.818 160 E CB -0.458 29.282 29.700 0.067 0.000 0.758 160 E HN 0.364 nan 8.360 nan 0.000 0.467 161 G N -0.311 108.550 108.800 0.103 0.000 2.650 161 G HA2 -0.090 3.870 3.960 -0.000 0.000 0.214 161 G HA3 -0.090 3.870 3.960 -0.000 0.000 0.214 161 G C 1.359 176.318 174.900 0.098 0.000 1.136 161 G CA 0.384 45.531 45.100 0.078 0.000 0.789 161 G HN 0.288 nan 8.290 nan 0.000 0.536 162 I N -0.781 119.881 120.570 0.153 0.000 3.854 162 I HA 0.127 4.297 4.170 -0.000 0.000 0.312 162 I C 2.479 178.827 176.117 0.385 0.000 1.273 162 I CA -0.183 61.230 61.300 0.188 0.000 1.298 162 I CB -0.033 38.038 38.000 0.119 0.000 1.071 162 I HN 0.063 nan 8.210 nan 0.000 0.428 163 R N 1.659 122.313 120.500 0.257 0.000 2.162 163 R HA -0.252 4.088 4.340 -0.000 0.000 0.245 163 R C 0.926 177.269 176.300 0.071 0.000 1.129 163 R CA 1.948 58.147 56.100 0.166 0.000 0.940 163 R CB -0.298 30.059 30.300 0.096 0.000 0.875 163 R HN 0.192 nan 8.270 nan 0.000 0.437 164 D N 0.695 121.141 120.400 0.078 0.000 2.336 164 D HA -0.004 4.636 4.640 -0.000 0.000 0.249 164 D C 1.489 177.740 176.300 -0.082 0.000 1.213 164 D CA 0.164 54.148 54.000 -0.027 0.000 0.870 164 D CB 1.665 42.480 40.800 0.026 0.000 1.076 164 D HN 0.200 nan 8.370 nan 0.000 0.483 165 V N 2.280 121.865 119.914 -0.548 0.000 2.490 165 V HA -0.184 3.936 4.120 -0.000 0.000 0.250 165 V C 2.406 178.314 176.094 -0.310 0.000 1.061 165 V CA 2.084 63.708 62.300 -1.126 0.000 1.064 165 V CB -1.406 29.320 31.823 -1.828 0.000 0.670 165 V HN 0.564 nan 8.190 nan 0.000 0.461 166 S N 1.204 116.878 115.700 -0.044 0.000 2.419 166 S HA -0.137 4.333 4.470 -0.000 0.000 0.235 166 S C 2.093 176.786 174.600 0.155 0.000 1.019 166 S CA 2.333 60.607 58.200 0.124 0.000 0.982 166 S CB -0.700 nan 63.200 nan 0.000 0.789 166 S HN 0.888 nan 8.310 nan 0.000 0.490 167 K N -0.237 120.279 120.400 0.194 0.000 2.487 167 K HA 0.254 4.574 4.320 -0.000 0.000 0.192 167 K C 0.047 176.840 176.600 0.322 0.000 1.027 167 K CA -0.013 56.406 56.287 0.221 0.000 1.054 167 K CB -0.565 nan 32.500 nan 0.000 0.824 167 K HN 0.604 nan 8.250 nan 0.000 0.510 168 W N 1.567 122.894 121.300 0.045 0.000 2.184 168 W HA 0.319 4.979 4.660 -0.000 0.000 0.338 168 W C 0.952 177.513 176.519 0.070 0.000 1.257 168 W CA -0.818 56.564 57.345 0.061 0.000 1.243 168 W CB 0.743 30.265 29.460 0.103 0.000 1.122 168 W HN 0.215 nan 8.180 nan 0.000 0.585 169 S N 0.969 116.816 115.700 0.245 0.000 2.533 169 S HA -0.038 4.432 4.470 -0.000 0.000 0.282 169 S C 1.090 175.805 174.600 0.191 0.000 1.304 169 S CA -0.289 58.006 58.200 0.157 0.000 1.063 169 S CB 1.187 64.436 63.200 0.083 0.000 0.881 169 S HN 0.522 nan 8.310 nan 0.000 0.493 170 E N 3.138 123.425 120.200 0.145 0.000 2.208 170 E HA -0.313 4.037 4.350 -0.000 0.000 0.202 170 E C 2.088 178.758 176.600 0.116 0.000 1.014 170 E CA 2.326 58.803 56.400 0.129 0.000 0.819 170 E CB -0.247 29.502 29.700 0.082 0.000 0.735 170 E HN 0.905 nan 8.360 nan 0.000 0.469 171 R N -0.532 120.026 120.500 0.096 0.000 2.062 171 R HA -0.083 4.257 4.340 -0.000 0.000 0.231 171 R C 2.374 178.733 176.300 0.098 0.000 1.136 171 R CA 1.997 58.139 56.100 0.069 0.000 0.948 171 R CB -1.353 28.970 30.300 0.039 0.000 0.845 171 R HN 0.286 nan 8.270 nan 0.000 0.430 172 T N -1.534 113.111 114.554 0.152 0.000 2.962 172 T HA -0.076 4.274 4.350 -0.000 0.000 0.270 172 T C 2.018 176.933 174.700 0.357 0.000 1.088 172 T CA 1.103 63.338 62.100 0.225 0.000 1.127 172 T CB -0.160 68.832 68.868 0.207 0.000 0.883 172 T HN 0.426 nan 8.240 nan 0.000 0.493 173 R N 1.004 121.715 120.500 0.352 0.000 2.140 173 R HA 0.195 4.535 4.340 -0.000 0.000 0.213 173 R C 2.526 178.849 176.300 0.039 0.000 1.059 173 R CA 0.660 56.941 56.100 0.301 0.000 1.000 173 R CB -0.179 30.365 30.300 0.406 0.000 0.910 173 R HN 0.408 nan 8.270 nan 0.000 0.455 174 K N 1.018 121.452 120.400 0.057 0.000 2.015 174 K HA -0.115 4.205 4.320 -0.000 0.000 0.216 174 K C -0.864 175.689 176.600 -0.080 0.000 1.052 174 K CA 1.945 58.231 56.287 -0.001 0.000 0.937 174 K CB -0.750 31.759 32.500 0.015 0.000 0.719 174 K HN 0.212 nan 8.250 nan 0.000 0.446 175 P HA -0.172 nan 4.420 nan 0.000 0.216 175 P C 1.501 178.656 177.300 -0.243 0.000 1.150 175 P CA 1.445 64.469 63.100 -0.126 0.000 0.837 175 P CB -0.041 31.610 31.700 -0.082 0.000 0.786 176 L N -0.422 120.579 121.223 -0.369 0.000 2.131 176 L HA -0.049 4.291 4.340 -0.000 0.000 0.206 176 L C 2.857 179.302 176.870 -0.709 0.000 1.087 176 L CA 1.194 55.659 54.840 -0.624 0.000 0.767 176 L CB -0.826 40.663 42.059 -0.950 0.000 0.917 176 L HN -0.008 nan 8.230 nan 0.000 0.441 177 E N 0.372 120.178 120.200 -0.656 0.000 2.110 177 E HA -0.218 4.132 4.350 -0.000 0.000 0.193 177 E C 2.200 178.741 176.600 -0.097 0.000 0.988 177 E CA 1.067 57.324 56.400 -0.239 0.000 0.804 177 E CB 0.089 29.818 29.700 0.048 0.000 0.745 177 E HN 0.465 nan 8.360 nan 0.000 0.458 178 A N 0.766 123.504 122.820 -0.138 0.000 1.930 178 A HA -0.141 4.179 4.320 -0.000 0.000 0.217 178 A C 2.064 179.566 177.584 -0.138 0.000 1.175 178 A CA 0.930 52.908 52.037 -0.097 0.000 0.627 178 A CB -0.470 18.477 19.000 -0.089 0.000 0.815 178 A HN 0.327 nan 8.150 nan 0.000 0.443 179 L N -1.637 119.427 121.223 -0.265 0.000 2.005 179 L HA -0.086 4.254 4.340 -0.000 0.000 0.207 179 L C 2.136 178.771 176.870 -0.393 0.000 1.072 179 L CA 2.026 56.610 54.840 -0.427 0.000 0.744 179 L CB -0.493 41.109 42.059 -0.761 0.000 0.895 179 L HN 0.500 nan 8.230 nan 0.000 0.433 180 Y N -0.634 119.616 120.300 -0.083 0.000 2.507 180 Y HA 0.522 5.072 4.550 -0.000 0.000 0.263 180 Y C 1.241 177.178 175.900 0.063 0.000 1.093 180 Y CA -0.010 58.108 58.100 0.029 0.000 1.285 180 Y CB -0.014 38.585 38.460 0.232 0.000 1.115 180 Y HN 0.203 nan 8.280 nan 0.000 0.533 181 G N -0.204 108.711 108.800 0.191 0.000 2.719 181 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.686 181 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.686 181 G C -0.217 174.848 174.900 0.274 0.000 1.201 181 G CA -0.294 44.917 45.100 0.185 0.000 0.768 181 G HN 0.175 nan 8.290 nan 0.000 0.629 182 Y N 1.236 121.631 120.300 0.160 0.000 2.014 182 Y HA -0.244 4.306 4.550 -0.000 0.000 0.272 182 Y C 2.684 178.671 175.900 0.145 0.000 1.164 182 Y CA 3.086 61.299 58.100 0.188 0.000 1.114 182 Y CB -0.195 38.323 38.460 0.098 0.000 0.961 182 Y HN 0.692 nan 8.280 nan 0.000 0.489 183 D N -1.000 119.500 120.400 0.167 0.000 2.160 183 D HA -0.305 4.335 4.640 -0.000 0.000 0.189 183 D C 2.020 178.315 176.300 -0.008 0.000 1.003 183 D CA 2.201 56.236 54.000 0.058 0.000 0.846 183 D CB -1.201 39.676 40.800 0.127 0.000 0.949 183 D HN 0.511 nan 8.370 nan 0.000 0.446 184 Y N 0.273 120.553 120.300 -0.035 0.000 2.224 184 Y HA -0.187 4.362 4.550 -0.000 0.000 0.289 184 Y C 2.144 177.956 175.900 -0.147 0.000 1.146 184 Y CA 0.927 58.981 58.100 -0.076 0.000 1.182 184 Y CB -0.477 37.969 38.460 -0.024 0.000 0.983 184 Y HN -0.069 nan 8.280 nan 0.000 0.524 185 F N 0.583 120.362 119.950 -0.285 0.000 2.026 185 F HA -0.186 4.341 4.527 -0.000 0.000 0.296 185 F C 2.379 177.828 175.800 -0.584 0.000 1.133 185 F CA 1.896 59.628 58.000 -0.446 0.000 1.188 185 F CB -1.324 37.510 39.000 -0.276 0.000 0.968 185 F HN 0.031 nan 8.300 nan 0.000 0.476 186 A N 0.547 122.814 122.820 -0.922 0.000 1.892 186 A HA -0.213 4.107 4.320 -0.000 0.000 0.218 186 A C 2.475 179.714 177.584 -0.575 0.000 1.188 186 A CA 3.233 54.677 52.037 -0.988 0.000 0.631 186 A CB -1.540 16.846 19.000 -1.023 0.000 0.822 186 A HN 0.562 nan 8.150 nan 0.000 0.447 187 R N -1.103 119.142 120.500 -0.424 0.000 2.073 187 R HA -0.093 4.247 4.340 -0.000 0.000 0.234 187 R C 2.301 178.421 176.300 -0.299 0.000 1.134 187 R CA 2.400 58.325 56.100 -0.290 0.000 0.952 187 R CB -2.185 27.995 30.300 -0.200 0.000 0.850 187 R HN 0.565 nan 8.270 nan 0.000 0.433 188 T N -0.283 113.999 114.554 -0.452 0.000 2.833 188 T HA -0.170 4.180 4.350 -0.000 0.000 0.269 188 T C 2.105 176.714 174.700 -0.152 0.000 1.054 188 T CA 1.299 63.179 62.100 -0.366 0.000 1.135 188 T CB -0.827 67.612 68.868 -0.715 0.000 0.869 188 T HN 0.675 nan 8.240 nan 0.000 0.466 189 C N 1.801 120.933 119.300 -0.280 0.000 2.425 189 C HA -0.072 4.388 4.460 -0.000 0.000 0.277 189 C C 2.592 177.556 174.990 -0.045 0.000 1.280 189 C CA 0.837 59.746 59.018 -0.182 0.000 1.744 189 C CB -1.097 26.384 27.740 -0.433 0.000 1.989 189 C HN 0.596 nan 8.230 nan 0.000 0.491 190 E N 0.348 120.471 120.200 -0.129 0.000 2.051 190 E HA -0.199 4.151 4.350 -0.000 0.000 0.192 190 E C 2.212 178.759 176.600 -0.089 0.000 0.991 190 E CA 1.241 57.588 56.400 -0.090 0.000 0.799 190 E CB -0.191 29.442 29.700 -0.113 0.000 0.748 190 E HN 0.656 nan 8.360 nan 0.000 0.449 191 K N 0.050 120.408 120.400 -0.070 0.000 2.211 191 K HA -0.168 4.152 4.320 -0.000 0.000 0.203 191 K C 1.811 178.189 176.600 -0.370 0.000 1.050 191 K CA 1.102 57.355 56.287 -0.057 0.000 0.945 191 K CB -0.170 32.414 32.500 0.140 0.000 0.732 191 K HN 0.239 nan 8.250 nan 0.000 0.451 192 W N 1.533 122.454 121.300 -0.632 0.000 2.379 192 W HA -0.199 4.461 4.660 -0.000 0.000 0.307 192 W C 1.636 177.751 176.519 -0.674 0.000 1.200 192 W CA 1.004 57.633 57.345 -1.193 0.000 1.297 192 W CB -0.360 28.699 29.460 -0.669 0.000 1.140 192 W HN -0.286 nan 8.180 nan 0.000 0.507 193 V N 1.510 121.162 119.914 -0.438 0.000 2.332 193 V HA -0.341 3.779 4.120 -0.000 0.000 0.248 193 V C 1.965 177.771 176.094 -0.479 0.000 1.055 193 V CA 2.457 64.445 62.300 -0.520 0.000 1.038 193 V CB -1.054 30.733 31.823 -0.061 0.000 0.651 193 V HN 0.096 nan 8.190 nan 0.000 0.450 194 D N 0.554 120.745 120.400 -0.350 0.000 2.178 194 D HA -0.070 4.570 4.640 -0.000 0.000 0.202 194 D C 2.179 178.288 176.300 -0.317 0.000 0.974 194 D CA 1.472 55.324 54.000 -0.246 0.000 0.841 194 D CB -0.491 40.215 40.800 -0.157 0.000 0.953 194 D HN 0.483 nan 8.370 nan 0.000 0.478 195 G N 0.580 109.047 108.800 -0.555 0.000 2.394 195 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.215 195 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.215 195 G C 1.567 176.298 174.900 -0.283 0.000 1.165 195 G CA 0.094 44.887 45.100 -0.513 0.000 0.784 195 G HN 0.233 nan 8.290 nan 0.000 0.535 196 I N 0.170 120.402 120.570 -0.564 0.000 2.761 196 I HA 0.173 4.343 4.170 -0.000 0.000 0.261 196 I C 2.458 178.604 176.117 0.048 0.000 1.198 196 I CA 0.549 61.754 61.300 -0.159 0.000 1.482 196 I CB -0.049 37.393 38.000 -0.930 0.000 1.100 196 I HN 0.039 nan 8.210 nan 0.000 0.445 197 R N 0.804 121.210 120.500 -0.158 0.000 2.115 197 R HA -0.159 4.181 4.340 -0.000 0.000 0.226 197 R C 2.269 178.487 176.300 -0.138 0.000 1.100 197 R CA 1.544 57.599 56.100 -0.074 0.000 0.980 197 R CB -0.424 29.831 30.300 -0.075 0.000 0.875 197 R HN 0.671 nan 8.270 nan 0.000 0.445 198 Q N -1.040 118.658 119.800 -0.170 0.000 2.291 198 Q HA -0.178 4.162 4.340 -0.000 0.000 0.206 198 Q C 1.187 176.978 176.000 -0.349 0.000 0.976 198 Q CA 1.496 57.173 55.803 -0.210 0.000 0.875 198 Q CB -0.383 28.186 28.738 -0.282 0.000 0.927 198 Q HN 0.379 nan 8.270 nan 0.000 0.450 199 F N 1.265 121.162 119.950 -0.088 0.000 2.407 199 F HA 0.023 4.550 4.527 -0.000 0.000 0.299 199 F C 2.243 177.965 175.800 -0.130 0.000 1.097 199 F CA 0.880 58.852 58.000 -0.046 0.000 1.422 199 F CB -0.013 39.014 39.000 0.045 0.000 1.067 199 F HN 0.053 nan 8.300 nan 0.000 0.539 200 K N 0.113 120.407 120.400 -0.177 0.000 2.209 200 K HA -0.145 4.175 4.320 -0.000 0.000 0.204 200 K C 1.476 177.964 176.600 -0.187 0.000 1.048 200 K CA 1.399 57.566 56.287 -0.199 0.000 0.940 200 K CB -0.456 31.877 32.500 -0.280 0.000 0.729 200 K HN 0.278 nan 8.250 nan 0.000 0.451 201 H N -0.254 118.852 119.070 0.060 0.000 2.539 201 H HA 0.169 4.725 4.556 -0.000 0.000 0.267 201 H C 0.236 175.584 175.328 0.034 0.000 0.982 201 H CA 0.124 56.190 56.048 0.029 0.000 1.146 201 H CB -0.240 29.521 29.762 -0.002 0.000 1.382 201 H HN 0.120 nan 8.280 nan 0.000 0.577 202 L N 1.270 122.555 121.223 0.103 0.000 2.400 202 L HA 0.357 4.697 4.340 -0.000 0.000 0.264 202 L C -2.019 174.895 176.870 0.073 0.000 1.061 202 L CA -2.212 52.685 54.840 0.095 0.000 0.799 202 L CB 0.505 42.641 42.059 0.128 0.000 1.240 202 L HN -0.162 nan 8.230 nan 0.000 0.461 203 P HA 0.010 nan 4.420 nan 0.000 0.265 203 P C -0.650 176.661 177.300 0.018 0.000 1.193 203 P CA 0.281 63.395 63.100 0.023 0.000 0.765 203 P CB 0.226 31.929 31.700 0.005 0.000 0.823 204 D N 1.905 122.301 120.400 -0.007 0.000 3.059 204 D HA -0.199 4.441 4.640 -0.000 0.000 0.220 204 D C 0.978 177.278 176.300 0.000 0.000 1.169 204 D CA 1.491 55.460 54.000 -0.052 0.000 0.902 204 D CB -1.810 38.933 40.800 -0.095 0.000 1.116 204 D HN 0.825 nan 8.370 nan 0.000 0.417 205 G N 0.793 109.637 108.800 0.073 0.000 2.296 205 G HA2 -0.400 3.560 3.960 -0.000 0.000 0.282 205 G HA3 -0.400 3.560 3.960 -0.000 0.000 0.282 205 G C 0.169 175.195 174.900 0.209 0.000 1.014 205 G CA 0.727 45.917 45.100 0.149 0.000 0.812 205 G HN 0.633 nan 8.290 nan 0.000 0.508 206 N N -0.357 118.440 118.700 0.161 0.000 2.454 206 N HA 0.382 5.122 4.740 -0.000 0.000 0.260 206 N C 1.478 177.076 175.510 0.146 0.000 1.218 206 N CA 0.374 53.520 53.050 0.159 0.000 0.904 206 N CB 0.231 38.792 38.487 0.124 0.000 1.065 206 N HN 0.240 nan 8.380 nan 0.000 0.462 207 I N 0.927 121.485 120.570 -0.019 0.000 3.345 207 I HA 0.060 4.230 4.170 -0.000 0.000 0.258 207 I C 0.774 176.842 176.117 -0.082 0.000 1.134 207 I CA 0.150 61.263 61.300 -0.312 0.000 1.457 207 I CB 0.304 37.874 38.000 -0.716 0.000 1.425 207 I HN 0.724 nan 8.210 nan 0.000 0.461 208 C N -1.081 118.191 119.300 -0.045 0.000 3.543 208 C HA 0.422 4.882 4.460 -0.000 0.000 0.281 208 C C 1.778 176.756 174.990 -0.021 0.000 2.362 208 C CA -0.789 58.181 59.018 -0.082 0.000 1.649 208 C CB -1.168 26.455 27.740 -0.194 0.000 3.429 208 C HN 0.278 nan 8.230 nan 0.000 0.407 209 R N 1.506 122.104 120.500 0.163 0.000 2.105 209 R HA -0.142 4.198 4.340 -0.000 0.000 0.239 209 R C 2.298 178.652 176.300 0.091 0.000 1.135 209 R CA 2.226 58.459 56.100 0.222 0.000 0.967 209 R CB -0.409 30.021 30.300 0.216 0.000 0.861 209 R HN 0.878 nan 8.270 nan 0.000 0.442 210 H N -0.073 119.007 119.070 0.017 0.000 2.546 210 H HA 0.020 4.576 4.556 -0.000 0.000 0.277 210 H C 1.547 176.870 175.328 -0.008 0.000 1.004 210 H CA 0.817 56.860 56.048 -0.008 0.000 1.231 210 H CB -0.071 29.690 29.762 -0.002 0.000 1.382 210 H HN 0.247 nan 8.280 nan 0.000 0.580 211 L N 0.448 121.378 121.223 -0.487 0.000 2.513 211 L HA 0.092 4.432 4.340 -0.000 0.000 0.222 211 L C 2.460 179.245 176.870 -0.141 0.000 1.096 211 L CA -0.024 54.614 54.840 -0.337 0.000 0.857 211 L CB 0.000 41.808 42.059 -0.419 0.000 1.026 211 L HN 0.109 nan 8.230 nan 0.000 0.469 212 L N 0.543 121.711 121.223 -0.091 0.000 2.042 212 L HA -0.160 4.180 4.340 -0.000 0.000 0.210 212 L C -0.315 176.545 176.870 -0.016 0.000 1.076 212 L CA 1.488 56.312 54.840 -0.026 0.000 0.749 212 L CB -1.809 40.255 42.059 0.009 0.000 0.893 212 L HN 0.223 nan 8.230 nan 0.000 0.432 213 P HA -0.108 nan 4.420 nan 0.000 0.228 213 P C 1.145 178.440 177.300 -0.009 0.000 1.151 213 P CA 1.159 64.255 63.100 -0.005 0.000 0.770 213 P CB -0.003 31.695 31.700 -0.005 0.000 0.786 214 R N -1.192 119.294 120.500 -0.024 0.000 2.317 214 R HA 0.142 4.482 4.340 -0.000 0.000 0.208 214 R C -0.045 176.245 176.300 -0.016 0.000 0.914 214 R CA -0.058 56.028 56.100 -0.023 0.000 1.060 214 R CB 0.156 30.432 30.300 -0.040 0.000 1.015 214 R HN 0.061 nan 8.270 nan 0.000 0.498 215 V N 2.284 122.193 119.914 -0.008 0.000 2.470 215 V HA -0.001 4.119 4.120 -0.000 0.000 0.276 215 V C 0.888 176.993 176.094 0.018 0.000 1.040 215 V CA 0.518 62.825 62.300 0.011 0.000 1.008 215 V CB 1.284 33.121 31.823 0.023 0.000 0.990 215 V HN 0.315 nan 8.190 nan 0.000 0.477 216 Q N 2.756 122.569 119.800 0.021 0.000 2.247 216 Q HA 0.168 4.508 4.340 -0.000 0.000 0.211 216 Q C 0.526 176.536 176.000 0.017 0.000 0.861 216 Q CA -0.173 55.641 55.803 0.018 0.000 0.949 216 Q CB 0.869 29.617 28.738 0.017 0.000 1.115 216 Q HN 0.924 nan 8.270 nan 0.000 0.507 217 C N -0.526 118.789 119.300 0.025 0.000 2.358 217 C HA 0.718 5.178 4.460 -0.000 0.000 0.354 217 C C -2.544 172.470 174.990 0.040 0.000 1.183 217 C CA -2.582 56.440 59.018 0.006 0.000 2.150 217 C CB 0.936 28.679 27.740 0.006 0.000 2.361 217 C HN 0.014 nan 8.230 nan 0.000 0.535 218 P HA 0.375 nan 4.420 nan 0.000 0.264 218 P C -0.476 177.023 177.300 0.332 0.000 1.193 218 P CA 0.889 64.078 63.100 0.147 0.000 0.763 218 P CB 0.387 32.081 31.700 -0.011 0.000 0.810 219 A N 3.576 126.592 122.820 0.325 0.000 2.393 219 A HA 0.654 4.974 4.320 -0.000 0.000 0.306 219 A C -1.486 176.037 177.584 -0.102 0.000 1.050 219 A CA -0.610 51.536 52.037 0.182 0.000 0.724 219 A CB 0.982 20.051 19.000 0.115 0.000 1.248 219 A HN 0.516 nan 8.150 nan 0.000 0.424 220 L N 3.213 124.172 121.223 -0.439 0.000 2.319 220 L HA 0.728 5.068 4.340 -0.000 0.000 0.281 220 L C -1.522 175.219 176.870 -0.216 0.000 1.005 220 L CA -0.339 54.102 54.840 -0.664 0.000 0.828 220 L CB 0.898 42.102 42.059 -1.425 0.000 1.227 220 L HN 0.505 nan 8.230 nan 0.000 0.415 221 I N 6.361 126.873 120.570 -0.096 0.000 2.307 221 I HA 0.391 4.561 4.170 -0.000 0.000 0.289 221 I C -0.242 175.934 176.117 0.099 0.000 1.021 221 I CA -0.255 61.082 61.300 0.063 0.000 1.224 221 I CB 1.489 39.538 38.000 0.081 0.000 1.376 221 I HN 0.259 nan 8.210 nan 0.000 0.470 222 V N 5.873 125.913 119.914 0.210 0.000 2.539 222 V HA 0.452 4.572 4.120 -0.000 0.000 0.292 222 V C -0.618 175.669 176.094 0.323 0.000 1.045 222 V CA -0.649 61.787 62.300 0.227 0.000 0.945 222 V CB 1.507 33.446 31.823 0.193 0.000 0.993 222 V HN 0.724 nan 8.190 nan 0.000 0.464 223 H N 1.776 120.925 119.070 0.132 0.000 2.856 223 H HA 0.611 5.167 4.556 -0.000 0.000 0.355 223 H C 0.021 175.398 175.328 0.082 0.000 1.079 223 H CA -0.063 56.067 56.048 0.136 0.000 1.240 223 H CB 1.750 31.571 29.762 0.098 0.000 1.701 223 H HN 0.842 nan 8.280 nan 0.000 0.527 224 G N 3.158 111.692 108.800 -0.443 0.000 2.338 224 G HA2 0.129 4.089 3.960 -0.000 0.000 0.295 224 G HA3 0.129 4.089 3.960 -0.000 0.000 0.295 224 G C 0.274 175.000 174.900 -0.291 0.000 1.132 224 G CA -0.525 44.421 45.100 -0.256 0.000 0.922 224 G HN 0.875 nan 8.290 nan 0.000 0.427 225 E N 1.782 121.943 120.200 -0.066 0.000 2.331 225 E HA -0.128 4.222 4.350 -0.000 0.000 0.199 225 E C 1.412 178.039 176.600 0.046 0.000 1.008 225 E CA 0.771 57.203 56.400 0.054 0.000 0.843 225 E CB 0.225 29.949 29.700 0.041 0.000 0.761 225 E HN 0.516 nan 8.360 nan 0.000 0.507 226 K N 1.039 121.445 120.400 0.011 0.000 2.397 226 K HA 0.017 4.337 4.320 -0.000 0.000 0.202 226 K C 0.027 176.653 176.600 0.043 0.000 1.022 226 K CA -0.218 56.091 56.287 0.037 0.000 1.141 226 K CB 0.389 32.916 32.500 0.044 0.000 0.857 226 K HN -0.028 nan 8.250 nan 0.000 0.514 227 D N 2.480 122.889 120.400 0.015 0.000 2.451 227 D HA -0.038 4.602 4.640 -0.000 0.000 0.254 227 D C -1.399 174.945 176.300 0.073 0.000 1.204 227 D CA -1.188 52.846 54.000 0.056 0.000 0.896 227 D CB 1.241 42.034 40.800 -0.011 0.000 1.136 227 D HN 0.087 nan 8.370 nan 0.000 0.499 228 P HA 0.025 nan 4.420 nan 0.000 0.245 228 P C 1.338 178.619 177.300 -0.030 0.000 1.203 228 P CA 0.279 63.385 63.100 0.010 0.000 0.792 228 P CB 0.518 32.215 31.700 -0.006 0.000 0.997 229 L N -1.203 119.969 121.223 -0.086 0.000 2.408 229 L HA 0.193 4.533 4.340 -0.000 0.000 0.215 229 L C 0.661 177.489 176.870 -0.070 0.000 1.081 229 L CA 0.375 55.121 54.840 -0.156 0.000 0.840 229 L CB 0.121 41.891 42.059 -0.482 0.000 1.002 229 L HN -0.309 nan 8.230 nan 0.000 0.468 230 V N 1.023 120.937 119.914 -0.000 0.000 2.380 230 V HA 0.337 4.457 4.120 -0.000 0.000 0.286 230 V C -2.358 173.802 176.094 0.110 0.000 1.015 230 V CA -1.567 60.772 62.300 0.065 0.000 0.834 230 V CB 1.379 33.298 31.823 0.160 0.000 1.009 230 V HN -0.068 nan 8.190 nan 0.000 0.428 231 P HA 0.083 nan 4.420 nan 0.000 0.267 231 P C 0.895 178.046 177.300 -0.247 0.000 1.200 231 P CA -0.198 62.821 63.100 -0.136 0.000 0.772 231 P CB 0.503 32.025 31.700 -0.296 0.000 0.855 232 R N 3.091 123.528 120.500 -0.106 0.000 2.159 232 R HA -0.186 4.154 4.340 -0.000 0.000 0.237 232 R C 1.729 177.869 176.300 -0.266 0.000 1.131 232 R CA 1.798 57.667 56.100 -0.384 0.000 0.982 232 R CB -1.387 28.848 30.300 -0.107 0.000 0.868 232 R HN 0.454 nan 8.270 nan 0.000 0.453 233 F N 0.040 119.924 119.950 -0.110 0.000 2.250 233 F HA -0.095 4.432 4.527 -0.000 0.000 0.301 233 F C 1.801 177.569 175.800 -0.054 0.000 1.077 233 F CA 0.898 58.847 58.000 -0.085 0.000 1.348 233 F CB -0.684 38.248 39.000 -0.112 0.000 1.040 233 F HN -0.030 nan 8.300 nan 0.000 0.509 234 H N 0.682 119.482 119.070 -0.449 0.000 2.395 234 H HA 0.142 4.698 4.556 -0.000 0.000 0.299 234 H C 2.383 177.715 175.328 0.008 0.000 1.070 234 H CA 1.265 57.172 56.048 -0.234 0.000 1.356 234 H CB -0.452 29.033 29.762 -0.460 0.000 1.401 234 H HN 0.458 nan 8.280 nan 0.000 0.524 235 A N 0.887 123.705 122.820 -0.004 0.000 1.929 235 A HA -0.120 4.200 4.320 -0.000 0.000 0.216 235 A C 2.045 179.699 177.584 0.118 0.000 1.176 235 A CA 1.449 53.500 52.037 0.024 0.000 0.628 235 A CB -0.086 18.804 19.000 -0.185 0.000 0.816 235 A HN 0.280 nan 8.150 nan 0.000 0.444 236 D N -1.064 119.405 120.400 0.116 0.000 2.144 236 D HA -0.116 4.524 4.640 -0.000 0.000 0.200 236 D C 1.618 178.064 176.300 0.244 0.000 0.978 236 D CA 1.118 55.229 54.000 0.186 0.000 0.833 236 D CB -0.330 40.570 40.800 0.167 0.000 0.961 236 D HN 0.474 nan 8.370 nan 0.000 0.470 237 F N 1.593 121.659 119.950 0.193 0.000 2.113 237 F HA -0.084 4.443 4.527 -0.000 0.000 0.297 237 F C 2.234 178.192 175.800 0.263 0.000 1.103 237 F CA 0.970 59.130 58.000 0.266 0.000 1.248 237 F CB -0.221 39.045 39.000 0.444 0.000 0.999 237 F HN -0.179 nan 8.300 nan 0.000 0.475 238 I N -0.494 120.276 120.570 0.334 0.000 2.286 238 I HA -0.335 3.835 4.170 -0.000 0.000 0.248 238 I C 2.622 178.800 176.117 0.102 0.000 1.115 238 I CA 1.683 63.100 61.300 0.195 0.000 1.392 238 I CB -0.829 37.305 38.000 0.223 0.000 1.065 238 I HN 0.306 nan 8.210 nan 0.000 0.418 239 H N 1.746 120.824 119.070 0.014 0.000 2.353 239 H HA -0.230 4.326 4.556 -0.000 0.000 0.300 239 H C 2.343 177.606 175.328 -0.108 0.000 1.090 239 H CA 1.807 57.840 56.048 -0.026 0.000 1.327 239 H CB 0.157 29.914 29.762 -0.008 0.000 1.383 239 H HN 0.203 nan 8.280 nan 0.000 0.508 240 K N -0.314 119.894 120.400 -0.319 0.000 2.063 240 K HA -0.179 4.141 4.320 -0.000 0.000 0.208 240 K C 1.521 177.723 176.600 -0.663 0.000 1.048 240 K CA 1.706 57.646 56.287 -0.578 0.000 0.928 240 K CB -0.047 32.062 32.500 -0.652 0.000 0.713 240 K HN 0.516 nan 8.250 nan 0.000 0.442 241 H N -0.959 117.918 119.070 -0.323 0.000 2.575 241 H HA 0.132 4.688 4.556 -0.000 0.000 0.267 241 H C -0.227 175.009 175.328 -0.153 0.000 0.966 241 H CA 0.090 55.973 56.048 -0.275 0.000 1.165 241 H CB 0.643 30.155 29.762 -0.416 0.000 1.433 241 H HN -0.081 nan 8.280 nan 0.000 0.544 242 V N 3.312 123.208 119.914 -0.029 0.000 2.339 242 V HA 0.051 4.171 4.120 -0.000 0.000 0.261 242 V C 0.398 176.488 176.094 -0.008 0.000 1.058 242 V CA -0.630 61.676 62.300 0.010 0.000 0.897 242 V CB 0.636 32.488 31.823 0.049 0.000 1.052 242 V HN 0.135 nan 8.190 nan 0.000 0.480 243 K N 3.537 123.931 120.400 -0.010 0.000 2.511 243 K HA 0.236 4.556 4.320 -0.000 0.000 0.280 243 K C 1.371 177.980 176.600 0.015 0.000 1.008 243 K CA 0.945 57.223 56.287 -0.014 0.000 1.050 243 K CB 0.223 32.718 32.500 -0.007 0.000 0.889 243 K HN 1.026 nan 8.250 nan 0.000 0.484 244 G N 1.743 110.552 108.800 0.015 0.000 2.175 244 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.265 244 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.265 244 G C 0.194 175.154 174.900 0.100 0.000 0.979 244 G CA 0.661 45.792 45.100 0.051 0.000 0.663 244 G HN 0.733 nan 8.290 nan 0.000 0.533 245 S N -0.825 114.943 115.700 0.113 0.000 2.593 245 S HA 0.713 5.183 4.470 -0.000 0.000 0.269 245 S C 0.305 175.030 174.600 0.209 0.000 1.334 245 S CA -0.191 58.105 58.200 0.160 0.000 1.015 245 S CB 1.591 64.897 63.200 0.177 0.000 0.912 245 S HN 0.579 nan 8.310 nan 0.000 0.541 246 R N 0.172 120.708 120.500 0.060 0.000 2.637 246 R HA 0.642 4.982 4.340 -0.000 0.000 0.291 246 R C -1.357 174.802 176.300 -0.236 0.000 0.963 246 R CA -0.848 55.217 56.100 -0.059 0.000 0.901 246 R CB 1.548 31.811 30.300 -0.063 0.000 1.160 246 R HN 0.617 nan 8.270 nan 0.000 0.457 247 L N 2.122 123.070 121.223 -0.458 0.000 2.325 247 L HA 0.407 4.747 4.340 -0.000 0.000 0.281 247 L C -1.332 175.449 176.870 -0.150 0.000 1.004 247 L CA -0.444 54.162 54.840 -0.390 0.000 0.823 247 L CB 1.146 42.773 42.059 -0.721 0.000 1.236 247 L HN 0.602 nan 8.230 nan 0.000 0.415 248 H N 4.804 123.787 119.070 -0.145 0.000 2.587 248 H HA 0.588 5.144 4.556 -0.000 0.000 0.325 248 H C -1.408 173.903 175.328 -0.029 0.000 1.012 248 H CA -0.420 55.572 56.048 -0.095 0.000 1.213 248 H CB 1.022 30.715 29.762 -0.114 0.000 1.431 248 H HN 0.652 nan 8.280 nan 0.000 0.492 249 L N 5.867 126.848 121.223 -0.402 0.000 2.307 249 L HA 0.409 4.749 4.340 -0.000 0.000 0.282 249 L C -0.215 176.431 176.870 -0.374 0.000 1.051 249 L CA -0.519 54.177 54.840 -0.240 0.000 0.804 249 L CB 1.380 43.368 42.059 -0.118 0.000 1.197 249 L HN 0.608 nan 8.230 nan 0.000 0.431 250 M N 4.283 123.756 119.600 -0.212 0.000 2.044 250 M HA 0.264 4.744 4.480 -0.000 0.000 0.333 250 M C -1.766 174.418 176.300 -0.193 0.000 1.004 250 M CA -1.616 53.544 55.300 -0.232 0.000 0.954 250 M CB 1.941 34.409 32.600 -0.220 0.000 1.468 250 M HN 0.238 nan 8.290 nan 0.000 0.414 251 P HA -0.221 nan 4.420 nan 0.000 0.216 251 P C 0.652 177.888 177.300 -0.106 0.000 1.157 251 P CA 1.510 64.541 63.100 -0.115 0.000 0.880 251 P CB 0.243 31.882 31.700 -0.101 0.000 0.791 252 E N -1.159 118.931 120.200 -0.183 0.000 2.474 252 E HA 0.162 4.512 4.350 -0.000 0.000 0.195 252 E C 1.228 177.803 176.600 -0.042 0.000 1.039 252 E CA 0.120 56.461 56.400 -0.099 0.000 0.881 252 E CB -0.414 29.247 29.700 -0.065 0.000 0.970 252 E HN 0.145 nan 8.360 nan 0.000 0.486 253 G N 1.244 109.936 108.800 -0.180 0.000 2.491 253 G HA2 0.210 4.170 3.960 -0.000 0.000 0.242 253 G HA3 0.210 4.170 3.960 -0.000 0.000 0.242 253 G C 0.210 175.165 174.900 0.092 0.000 1.266 253 G CA -0.206 44.905 45.100 0.020 0.000 0.844 253 G HN -0.060 nan 8.290 nan 0.000 0.571 254 K N -0.468 120.039 120.400 0.178 0.000 2.209 254 K HA 0.261 4.581 4.320 -0.000 0.000 0.252 254 K C 1.059 177.773 176.600 0.191 0.000 1.062 254 K CA -0.885 55.485 56.287 0.139 0.000 1.003 254 K CB 0.653 33.235 32.500 0.137 0.000 1.495 254 K HN 0.486 nan 8.250 nan 0.000 0.641 255 H N 1.440 120.593 119.070 0.139 0.000 2.389 255 H HA -0.052 4.504 4.556 -0.000 0.000 0.299 255 H C 0.794 176.423 175.328 0.502 0.000 1.081 255 H CA 1.912 58.124 56.048 0.274 0.000 1.345 255 H CB -0.009 29.872 29.762 0.198 0.000 1.393 255 H HN 0.435 nan 8.280 nan 0.000 0.520 256 N N 1.477 120.365 118.700 0.313 0.000 2.597 256 N HA -0.003 4.737 4.740 -0.000 0.000 0.269 256 N C 1.109 176.531 175.510 -0.146 0.000 1.204 256 N CA 0.224 53.296 53.050 0.036 0.000 0.947 256 N CB -0.636 37.847 38.487 -0.007 0.000 1.258 256 N HN 0.422 nan 8.380 nan 0.000 0.508 257 L N -1.086 120.158 121.223 0.033 0.000 2.187 257 L HA -0.113 4.227 4.340 -0.000 0.000 0.213 257 L C 2.117 178.911 176.870 -0.127 0.000 1.100 257 L CA 1.578 56.465 54.840 0.079 0.000 0.765 257 L CB -1.482 40.657 42.059 0.133 0.000 0.904 257 L HN 0.322 nan 8.230 nan 0.000 0.437 258 H N -0.639 118.088 119.070 -0.572 0.000 2.555 258 H HA 0.119 4.675 4.556 -0.000 0.000 0.269 258 H C 1.635 176.726 175.328 -0.396 0.000 0.988 258 H CA 1.094 56.671 56.048 -0.785 0.000 1.178 258 H CB -0.216 28.735 29.762 -1.352 0.000 1.373 258 H HN 0.492 nan 8.280 nan 0.000 0.588 259 L N -0.301 120.397 121.223 -0.875 0.000 2.349 259 L HA 0.153 4.493 4.340 -0.000 0.000 0.200 259 L C 2.794 179.418 176.870 -0.410 0.000 1.064 259 L CA 0.336 54.787 54.840 -0.648 0.000 0.821 259 L CB -0.082 41.533 42.059 -0.739 0.000 1.027 259 L HN 0.109 nan 8.230 nan 0.000 0.476 260 R N 0.845 121.091 120.500 -0.424 0.000 2.092 260 R HA -0.069 4.271 4.340 -0.000 0.000 0.231 260 R C 0.237 176.062 176.300 -0.792 0.000 1.119 260 R CA 1.555 57.303 56.100 -0.586 0.000 0.970 260 R CB -0.038 29.869 30.300 -0.655 0.000 0.864 260 R HN 0.202 nan 8.270 nan 0.000 0.440 261 F N -0.466 119.413 119.950 -0.119 0.000 2.597 261 F HA 0.475 5.002 4.527 -0.000 0.000 0.336 261 F C 1.003 176.784 175.800 -0.031 0.000 1.432 261 F CA -0.249 57.717 58.000 -0.057 0.000 1.120 261 F CB 0.650 39.633 39.000 -0.028 0.000 1.253 261 F HN 0.031 nan 8.300 nan 0.000 0.546 262 A N 0.034 122.866 122.820 0.021 0.000 1.873 262 A HA -0.209 4.111 4.320 -0.000 0.000 0.218 262 A C 2.085 179.739 177.584 0.116 0.000 1.193 262 A CA 2.312 54.380 52.037 0.052 0.000 0.629 262 A CB -0.374 18.616 19.000 -0.016 0.000 0.826 262 A HN 0.385 nan 8.150 nan 0.000 0.447 263 D N -0.833 119.615 120.400 0.080 0.000 2.123 263 D HA -0.159 4.481 4.640 -0.000 0.000 0.196 263 D C 1.908 178.249 176.300 0.070 0.000 0.992 263 D CA 1.517 55.557 54.000 0.067 0.000 0.833 263 D CB -0.409 40.420 40.800 0.049 0.000 0.954 263 D HN 0.729 nan 8.370 nan 0.000 0.455 264 E N -0.603 119.662 120.200 0.108 0.000 2.077 264 E HA -0.169 4.181 4.350 -0.000 0.000 0.193 264 E C 2.013 178.639 176.600 0.044 0.000 0.989 264 E CA 0.513 56.959 56.400 0.077 0.000 0.800 264 E CB -0.135 29.631 29.700 0.109 0.000 0.746 264 E HN 0.233 nan 8.360 nan 0.000 0.452 265 F N 1.743 121.660 119.950 -0.055 0.000 2.146 265 F HA -0.136 4.391 4.527 -0.000 0.000 0.298 265 F C 1.865 177.570 175.800 -0.160 0.000 1.096 265 F CA 1.403 59.311 58.000 -0.154 0.000 1.275 265 F CB -0.244 38.627 39.000 -0.215 0.000 1.008 265 F HN -0.002 nan 8.300 nan 0.000 0.480 266 N N 0.988 119.668 118.700 -0.033 0.000 2.104 266 N HA -0.224 4.516 4.740 -0.000 0.000 0.190 266 N C 1.854 177.246 175.510 -0.197 0.000 1.024 266 N CA 1.532 54.510 53.050 -0.120 0.000 0.853 266 N CB -0.484 38.027 38.487 0.039 0.000 1.008 266 N HN 0.397 nan 8.380 nan 0.000 0.424 267 K N 0.216 120.535 120.400 -0.135 0.000 2.057 267 K HA -0.050 4.270 4.320 -0.000 0.000 0.206 267 K C 1.924 178.414 176.600 -0.183 0.000 1.050 267 K CA 0.589 56.808 56.287 -0.112 0.000 0.935 267 K CB -0.179 32.281 32.500 -0.067 0.000 0.715 267 K HN 0.003 nan 8.250 nan 0.000 0.439 268 L N 0.966 122.016 121.223 -0.288 0.000 2.012 268 L HA -0.156 4.184 4.340 -0.000 0.000 0.210 268 L C 2.262 178.912 176.870 -0.366 0.000 1.073 268 L CA 2.111 56.735 54.840 -0.360 0.000 0.748 268 L CB -0.577 41.202 42.059 -0.467 0.000 0.891 268 L HN 0.255 nan 8.230 nan 0.000 0.431 269 A N -1.292 121.185 122.820 -0.572 0.000 1.898 269 A HA -0.186 4.134 4.320 -0.000 0.000 0.216 269 A C 2.188 179.651 177.584 -0.202 0.000 1.181 269 A CA 1.589 53.350 52.037 -0.460 0.000 0.620 269 A CB -0.558 17.997 19.000 -0.743 0.000 0.819 269 A HN 0.545 nan 8.150 nan 0.000 0.442 270 E N -0.128 119.965 120.200 -0.179 0.000 2.106 270 E HA -0.174 4.176 4.350 -0.000 0.000 0.192 270 E C 1.329 177.970 176.600 0.067 0.000 0.984 270 E CA 1.131 57.534 56.400 0.005 0.000 0.806 270 E CB -0.167 29.584 29.700 0.084 0.000 0.750 270 E HN 0.539 nan 8.360 nan 0.000 0.458 271 D N 0.267 120.671 120.400 0.006 0.000 2.117 271 D HA -0.147 4.493 4.640 -0.000 0.000 0.198 271 D C 1.674 178.007 176.300 0.055 0.000 0.982 271 D CA 0.735 54.748 54.000 0.021 0.000 0.828 271 D CB -0.315 40.476 40.800 -0.014 0.000 0.967 271 D HN 0.094 nan 8.370 nan 0.000 0.464 272 F N 1.374 121.271 119.950 -0.087 0.000 2.186 272 F HA -0.057 4.470 4.527 -0.000 0.000 0.299 272 F C 2.129 177.931 175.800 0.004 0.000 1.090 272 F CA 0.910 58.871 58.000 -0.065 0.000 1.307 272 F CB -0.212 38.720 39.000 -0.115 0.000 1.019 272 F HN -0.130 nan 8.300 nan 0.000 0.489 273 L N -0.409 120.814 121.223 0.001 0.000 2.275 273 L HA -0.109 4.231 4.340 -0.000 0.000 0.215 273 L C 1.205 178.196 176.870 0.201 0.000 1.119 273 L CA 0.582 55.460 54.840 0.063 0.000 0.790 273 L CB -0.604 41.468 42.059 0.021 0.000 0.919 273 L HN 0.201 nan 8.230 nan 0.000 0.443 274 Q N 0.000 119.880 119.800 0.133 0.000 2.315 274 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 274 Q CA 0.000 55.875 55.803 0.119 0.000 1.022 274 Q CB 0.000 28.785 28.738 0.079 0.000 1.108 274 Q HN 0.000 nan 8.270 nan 0.000 0.481