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 2yy5_1_A DATA FIRST_RESID 2 DATA SEQUENCE MKRALTGIQA SGKQHLGNYL GVMQSLIELQ EQCQLFVFVA DLHSITVDFQ DATA SEQUENCE PQALKQNNFD LVRTLLAVGL DPQKACLFLQ SDLLEHSMMG YLMMVQSNLG DATA SEQUENCE ELQRMTQFKA KKXXXXXXXX XXXNIPTGLL TYPALMAGDI LLYQPDIVPV DATA SEQUENCE GNDQKQHLEL TRDLAQRIQK KFKLKLRLPQ FVQNKDTNRI MDLFDPTKKM DATA SEQUENCE SKSSKNQNGV IYLDDPKEVV VKKIRQATTD SFNKIRFASK TQPGVTNMLT DATA SEQUENCE ILKALLKEPV NQSLTNQLGN DLEAYFSTKS YLDLKNALTE ATVNLLVNIQ DATA SEQUENCE RKREQISREQ VFNCLQAGKN QAQATARTTL ALFYDGFGLG SQNIK 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 2 M HA 0.000 nan 4.480 nan 0.000 0.227 2 M C 0.000 176.320 176.300 0.033 0.000 1.140 2 M CA 0.000 55.312 55.300 0.020 0.000 0.988 2 M CB 0.000 32.607 32.600 0.012 0.000 1.302 3 K N 3.430 123.848 120.400 0.031 0.000 2.380 3 K HA 0.331 4.651 4.320 0.000 0.000 0.267 3 K C -0.600 176.036 176.600 0.059 0.000 0.990 3 K CA -0.525 55.789 56.287 0.045 0.000 0.946 3 K CB 0.984 33.505 32.500 0.035 0.000 0.937 3 K HN 0.723 nan 8.250 nan 0.000 0.491 4 R N 0.652 121.208 120.500 0.093 0.000 2.514 4 R HA 0.486 4.826 4.340 0.000 0.000 0.301 4 R C -1.402 174.982 176.300 0.141 0.000 0.962 4 R CA -0.499 55.687 56.100 0.143 0.000 0.882 4 R CB 1.716 32.150 30.300 0.224 0.000 1.143 4 R HN 0.830 nan 8.270 nan 0.000 0.452 5 A N 4.152 127.059 122.820 0.146 0.000 2.356 5 A HA 0.701 5.021 4.320 0.000 0.000 0.323 5 A C -1.655 176.044 177.584 0.192 0.000 1.119 5 A CA -0.750 51.359 52.037 0.119 0.000 0.790 5 A CB 1.596 20.623 19.000 0.044 0.000 1.273 5 A HN 0.635 nan 8.150 nan 0.000 0.452 6 L N 1.065 122.379 121.223 0.152 0.000 2.493 6 L HA 0.815 5.155 4.340 0.000 0.000 0.265 6 L C -0.818 176.111 176.870 0.099 0.000 0.954 6 L CA 0.337 55.282 54.840 0.175 0.000 0.844 6 L CB 2.507 44.686 42.059 0.200 0.000 1.302 6 L HN 0.834 nan 8.230 nan 0.000 0.405 7 T N 2.081 116.652 114.554 0.028 0.000 2.889 7 T HA 0.816 5.166 4.350 0.000 0.000 0.315 7 T C -0.568 173.804 174.700 -0.547 0.000 1.291 7 T CA -0.458 61.554 62.100 -0.146 0.000 1.028 7 T CB 1.753 70.522 68.868 -0.165 0.000 1.235 7 T HN 0.852 nan 8.240 nan 0.000 0.491 8 G N 0.407 108.757 108.800 -0.749 0.000 2.524 8 G HA2 0.726 4.686 3.960 0.000 0.000 0.310 8 G HA3 0.726 4.686 3.960 0.000 0.000 0.310 8 G C -1.668 172.816 174.900 -0.693 0.000 1.279 8 G CA -0.678 43.577 45.100 -1.408 0.000 0.974 8 G HN 0.601 nan 8.290 nan 0.000 0.484 9 I N 0.342 120.550 120.570 -0.603 0.000 2.569 9 I HA 0.283 4.453 4.170 0.000 0.000 0.290 9 I C -0.008 175.957 176.117 -0.252 0.000 1.088 9 I CA -0.496 60.602 61.300 -0.337 0.000 1.047 9 I CB 2.349 40.190 38.000 -0.266 0.000 1.237 9 I HN 0.430 nan 8.210 nan 0.000 0.421 10 Q N 3.609 123.305 119.800 -0.175 0.000 2.293 10 Q HA 0.727 5.067 4.340 0.000 0.000 0.251 10 Q C -0.193 175.754 176.000 -0.089 0.000 0.930 10 Q CA -0.763 54.974 55.803 -0.110 0.000 0.893 10 Q CB 1.540 30.228 28.738 -0.083 0.000 1.215 10 Q HN 0.758 nan 8.270 nan 0.000 0.425 11 A N 1.818 124.600 122.820 -0.064 0.000 2.354 11 A HA 0.532 4.852 4.320 0.000 0.000 0.269 11 A C -0.165 177.402 177.584 -0.029 0.000 1.109 11 A CA -0.067 51.943 52.037 -0.045 0.000 0.800 11 A CB 0.924 19.910 19.000 -0.023 0.000 1.045 11 A HN 0.585 nan 8.150 nan 0.000 0.489 12 S N 0.578 116.264 115.700 -0.023 0.000 2.604 12 S HA 0.422 4.892 4.470 0.000 0.000 0.296 12 S C 0.650 175.238 174.600 -0.019 0.000 1.097 12 S CA 0.163 58.355 58.200 -0.012 0.000 0.883 12 S CB 0.373 63.571 63.200 -0.004 0.000 1.081 12 S HN 1.748 nan 8.310 nan 0.000 0.448 13 G N 2.308 111.089 108.800 -0.032 0.000 2.586 13 G HA2 -0.043 3.917 3.960 0.000 0.000 0.215 13 G HA3 -0.043 3.917 3.960 0.000 0.000 0.215 13 G C 0.839 175.667 174.900 -0.120 0.000 1.128 13 G CA 0.479 45.540 45.100 -0.065 0.000 0.774 13 G HN 0.636 nan 8.290 nan 0.000 0.543 14 K N -0.260 120.095 120.400 -0.076 0.000 2.437 14 K HA 0.209 4.529 4.320 0.000 0.000 0.198 14 K C 0.825 177.576 176.600 0.250 0.000 1.024 14 K CA -0.312 55.965 56.287 -0.016 0.000 1.148 14 K CB 0.197 32.741 32.500 0.073 0.000 0.860 14 K HN 0.143 nan 8.250 nan 0.000 0.515 15 Q N 1.705 121.567 119.800 0.104 0.000 2.262 15 Q HA -0.082 4.258 4.340 0.000 0.000 0.298 15 Q C -0.373 175.712 176.000 0.143 0.000 1.083 15 Q CA 0.735 56.556 55.803 0.030 0.000 0.962 15 Q CB 0.185 28.918 28.738 -0.008 0.000 1.104 15 Q HN 0.383 nan 8.270 nan 0.000 0.376 16 H N 1.473 120.630 119.070 0.146 0.000 2.869 16 H HA 0.305 4.861 4.556 0.000 0.000 0.342 16 H C 0.309 175.681 175.328 0.074 0.000 1.250 16 H CA -0.936 55.169 56.048 0.095 0.000 1.217 16 H CB 0.426 30.197 29.762 0.015 0.000 1.917 16 H HN 0.587 nan 8.280 nan 0.000 0.586 17 L N 0.270 121.641 121.223 0.248 0.000 2.129 17 L HA -0.148 4.192 4.340 0.000 0.000 0.212 17 L C 2.545 179.562 176.870 0.245 0.000 1.087 17 L CA 1.733 56.695 54.840 0.202 0.000 0.757 17 L CB -0.739 41.391 42.059 0.118 0.000 0.896 17 L HN 0.945 nan 8.230 nan 0.000 0.434 18 G N -0.385 108.670 108.800 0.425 0.000 2.422 18 G HA2 -0.269 3.691 3.960 0.000 0.000 0.218 18 G HA3 -0.269 3.691 3.960 0.000 0.000 0.218 18 G C 1.347 176.316 174.900 0.114 0.000 1.146 18 G CA 0.640 45.924 45.100 0.306 0.000 0.769 18 G HN 0.386 nan 8.290 nan 0.000 0.547 19 N N -0.371 118.282 118.700 -0.078 0.000 2.188 19 N HA -0.108 4.632 4.740 0.000 0.000 0.184 19 N C 1.875 177.347 175.510 -0.064 0.000 1.018 19 N CA 1.049 54.007 53.050 -0.153 0.000 0.858 19 N CB -0.360 37.946 38.487 -0.302 0.000 0.989 19 N HN 0.455 nan 8.380 nan 0.000 0.426 20 Y N 1.733 121.986 120.300 -0.079 0.000 2.133 20 Y HA -0.076 4.474 4.550 -0.000 0.000 0.287 20 Y C 2.100 177.978 175.900 -0.038 0.000 1.134 20 Y CA 1.206 59.274 58.100 -0.054 0.000 1.133 20 Y CB -0.243 38.198 38.460 -0.032 0.000 0.987 20 Y HN -0.106 nan 8.280 nan 0.000 0.502 21 L N -0.412 120.797 121.223 -0.023 0.000 2.131 21 L HA -0.001 4.339 4.340 0.000 0.000 0.206 21 L C 2.628 179.428 176.870 -0.116 0.000 1.087 21 L CA 1.709 56.502 54.840 -0.079 0.000 0.767 21 L CB -2.144 39.949 42.059 0.057 0.000 0.917 21 L HN 0.433 nan 8.230 nan 0.000 0.441 22 G N -1.358 107.399 108.800 -0.071 0.000 2.422 22 G HA2 -0.086 3.874 3.960 0.000 0.000 0.218 22 G HA3 -0.086 3.874 3.960 0.000 0.000 0.218 22 G C 1.561 176.389 174.900 -0.120 0.000 1.146 22 G CA 1.326 46.384 45.100 -0.069 0.000 0.769 22 G HN 0.296 nan 8.290 nan 0.000 0.547 23 V N -0.936 118.878 119.914 -0.168 0.000 3.177 23 V HA 0.162 4.282 4.120 0.000 0.000 0.220 23 V C 2.446 178.395 176.094 -0.242 0.000 1.395 23 V CA 0.568 62.758 62.300 -0.184 0.000 1.317 23 V CB -0.066 31.662 31.823 -0.159 0.000 1.148 23 V HN 0.220 nan 8.190 nan 0.000 0.499 24 M N 0.270 119.685 119.600 -0.308 0.000 2.073 24 M HA -0.315 4.165 4.480 0.000 0.000 0.258 24 M C 2.232 178.252 176.300 -0.468 0.000 1.070 24 M CA 2.564 57.643 55.300 -0.367 0.000 1.103 24 M CB -0.552 31.833 32.600 -0.359 0.000 1.321 24 M HN 0.413 nan 8.290 nan 0.000 0.405 25 Q N 0.274 119.607 119.800 -0.778 0.000 2.297 25 Q HA -0.177 4.163 4.340 0.000 0.000 0.208 25 Q C 1.661 177.510 176.000 -0.253 0.000 0.981 25 Q CA 1.838 57.305 55.803 -0.560 0.000 0.876 25 Q CB -0.022 28.389 28.738 -0.546 0.000 0.921 25 Q HN 0.587 nan 8.270 nan 0.000 0.446 26 S N -1.329 114.237 115.700 -0.224 0.000 2.548 26 S HA 0.033 4.503 4.470 0.000 0.000 0.215 26 S C 1.535 176.063 174.600 -0.121 0.000 0.976 26 S CA -0.166 57.947 58.200 -0.145 0.000 0.908 26 S CB 0.133 63.253 63.200 -0.134 0.000 0.781 26 S HN 0.257 nan 8.310 nan 0.000 0.519 27 L N 2.273 123.416 121.223 -0.133 0.000 2.046 27 L HA -0.028 4.312 4.340 0.000 0.000 0.208 27 L C 2.323 179.146 176.870 -0.079 0.000 1.077 27 L CA 1.274 56.051 54.840 -0.105 0.000 0.747 27 L CB -0.866 41.128 42.059 -0.109 0.000 0.896 27 L HN 0.334 nan 8.230 nan 0.000 0.432 28 I N -0.531 119.996 120.570 -0.071 0.000 2.194 28 I HA -0.318 3.852 4.170 0.000 0.000 0.246 28 I C 2.436 178.524 176.117 -0.048 0.000 1.093 28 I CA 1.816 63.086 61.300 -0.050 0.000 1.355 28 I CB -1.532 36.446 38.000 -0.036 0.000 1.046 28 I HN 0.498 nan 8.210 nan 0.000 0.413 29 E N 1.564 121.731 120.200 -0.054 0.000 2.046 29 E HA -0.147 4.203 4.350 0.000 0.000 0.190 29 E C 2.453 179.024 176.600 -0.049 0.000 0.982 29 E CA 0.728 57.099 56.400 -0.048 0.000 0.800 29 E CB -0.092 29.578 29.700 -0.050 0.000 0.756 29 E HN 0.471 nan 8.360 nan 0.000 0.449 30 L N 1.271 122.459 121.223 -0.059 0.000 2.042 30 L HA -0.238 4.102 4.340 0.000 0.000 0.210 30 L C 2.921 179.758 176.870 -0.055 0.000 1.076 30 L CA 1.833 56.639 54.840 -0.057 0.000 0.749 30 L CB -0.674 41.346 42.059 -0.065 0.000 0.893 30 L HN 0.379 nan 8.230 nan 0.000 0.432 31 Q N -0.349 119.414 119.800 -0.061 0.000 2.364 31 Q HA -0.227 4.113 4.340 0.000 0.000 0.207 31 Q C 1.680 177.648 176.000 -0.055 0.000 0.970 31 Q CA 1.387 57.150 55.803 -0.066 0.000 0.888 31 Q CB -0.028 28.670 28.738 -0.066 0.000 0.951 31 Q HN 0.411 nan 8.270 nan 0.000 0.469 32 E N 0.637 120.810 120.200 -0.045 0.000 2.127 32 E HA -0.047 4.303 4.350 0.000 0.000 0.191 32 E C 1.928 178.509 176.600 -0.032 0.000 0.964 32 E CA 0.775 57.153 56.400 -0.036 0.000 0.832 32 E CB 0.342 30.024 29.700 -0.031 0.000 0.790 32 E HN 0.329 nan 8.360 nan 0.000 0.465 33 Q N -0.698 119.083 119.800 -0.032 0.000 2.311 33 Q HA 0.094 4.434 4.340 0.000 0.000 0.203 33 Q C 0.736 176.722 176.000 -0.022 0.000 0.954 33 Q CA 0.787 56.575 55.803 -0.026 0.000 0.885 33 Q CB 0.257 28.979 28.738 -0.027 0.000 0.963 33 Q HN 0.406 nan 8.270 nan 0.000 0.471 34 C N -2.803 116.479 119.300 -0.030 0.000 3.272 34 C HA 0.394 4.854 4.460 0.000 0.000 0.363 34 C C -0.564 174.398 174.990 -0.046 0.000 1.514 34 C CA -1.292 57.711 59.018 -0.024 0.000 1.185 34 C CB 1.077 28.813 27.740 -0.006 0.000 1.716 34 C HN 0.280 nan 8.230 nan 0.000 0.440 35 Q N 0.912 120.690 119.800 -0.037 0.000 2.381 35 Q HA 0.474 4.814 4.340 0.000 0.000 0.243 35 Q C -0.944 174.976 176.000 -0.133 0.000 1.154 35 Q CA -0.197 55.548 55.803 -0.097 0.000 0.899 35 Q CB 0.202 28.925 28.738 -0.025 0.000 1.396 35 Q HN 0.630 nan 8.270 nan 0.000 0.485 36 L N 4.837 125.935 121.223 -0.209 0.000 2.275 36 L HA 0.489 4.829 4.340 0.000 0.000 0.288 36 L C -1.647 175.042 176.870 -0.302 0.000 1.046 36 L CA 0.096 54.839 54.840 -0.163 0.000 0.805 36 L CB 0.669 42.664 42.059 -0.107 0.000 1.193 36 L HN 0.496 nan 8.230 nan 0.000 0.426 37 F N 5.033 124.992 119.950 0.015 0.000 2.460 37 F HA 0.577 5.104 4.527 -0.000 0.000 0.341 37 F C -0.393 175.408 175.800 0.001 0.000 1.130 37 F CA -0.612 57.420 58.000 0.054 0.000 0.962 37 F CB 1.868 40.857 39.000 -0.018 0.000 1.171 37 F HN 0.114 nan 8.300 nan 0.000 0.436 38 V N 5.306 125.283 119.914 0.104 0.000 2.487 38 V HA 0.558 4.678 4.120 0.000 0.000 0.298 38 V C -0.659 175.234 176.094 -0.334 0.000 1.028 38 V CA -0.922 61.305 62.300 -0.122 0.000 0.860 38 V CB 1.594 33.337 31.823 -0.133 0.000 0.991 38 V HN 0.512 nan 8.190 nan 0.000 0.427 39 F N 2.985 122.569 119.950 -0.610 0.000 2.588 39 F HA 0.876 5.403 4.527 0.000 0.000 0.314 39 F C -0.680 174.868 175.800 -0.421 0.000 1.069 39 F CA -1.461 56.045 58.000 -0.823 0.000 0.931 39 F CB 1.542 39.673 39.000 -1.449 0.000 1.260 39 F HN 0.152 nan 8.300 nan 0.000 0.465 40 V N 2.785 122.602 119.914 -0.162 0.000 2.405 40 V HA 0.443 4.563 4.120 0.000 0.000 0.264 40 V C 0.784 176.905 176.094 0.044 0.000 1.048 40 V CA -0.240 61.989 62.300 -0.117 0.000 0.966 40 V CB 0.400 32.192 31.823 -0.052 0.000 1.015 40 V HN 1.032 nan 8.190 nan 0.000 0.477 41 A N 3.838 126.643 122.820 -0.024 0.000 3.029 41 A HA 0.125 4.445 4.320 0.000 0.000 0.251 41 A C 1.497 179.155 177.584 0.124 0.000 1.749 41 A CA -0.025 52.125 52.037 0.188 0.000 1.386 41 A CB -0.639 18.407 19.000 0.078 0.000 1.043 41 A HN 0.958 nan 8.150 nan 0.000 0.638 42 D N 0.122 120.553 120.400 0.052 0.000 2.263 42 D HA -0.201 4.439 4.640 0.000 0.000 0.208 42 D C 1.367 177.618 176.300 -0.081 0.000 0.971 42 D CA 0.743 54.722 54.000 -0.035 0.000 0.867 42 D CB -0.381 40.390 40.800 -0.049 0.000 0.929 42 D HN 0.543 nan 8.370 nan 0.000 0.492 43 L N -0.209 120.990 121.223 -0.041 0.000 2.141 43 L HA -0.117 4.223 4.340 0.000 0.000 0.209 43 L C 2.531 179.288 176.870 -0.189 0.000 1.094 43 L CA 0.977 55.743 54.840 -0.123 0.000 0.763 43 L CB -0.524 41.456 42.059 -0.131 0.000 0.908 43 L HN 0.170 nan 8.230 nan 0.000 0.437 44 H N -1.274 117.759 119.070 -0.060 0.000 2.502 44 H HA 0.019 4.575 4.556 0.000 0.000 0.283 44 H C 2.398 177.625 175.328 -0.169 0.000 1.015 44 H CA 1.062 57.047 56.048 -0.105 0.000 1.298 44 H CB 0.373 30.079 29.762 -0.093 0.000 1.411 44 H HN 0.281 nan 8.280 nan 0.000 0.556 45 S N 1.109 116.762 115.700 -0.079 0.000 2.436 45 S HA -0.041 4.429 4.470 0.000 0.000 0.228 45 S C 2.043 176.476 174.600 -0.278 0.000 1.014 45 S CA 0.550 58.657 58.200 -0.156 0.000 0.950 45 S CB -0.115 62.983 63.200 -0.170 0.000 0.784 45 S HN 0.500 nan 8.310 nan 0.000 0.504 46 I N 1.100 121.435 120.570 -0.392 0.000 3.749 46 I HA 0.126 4.296 4.170 0.000 0.000 0.314 46 I C 1.566 177.636 176.117 -0.078 0.000 1.267 46 I CA 0.408 61.407 61.300 -0.500 0.000 1.169 46 I CB -0.724 36.900 38.000 -0.626 0.000 1.009 46 I HN 0.100 nan 8.210 nan 0.000 0.444 47 T N -0.717 113.801 114.554 -0.060 0.000 3.085 47 T HA 0.163 4.513 4.350 0.000 0.000 0.263 47 T C 0.758 175.503 174.700 0.075 0.000 1.127 47 T CA 0.451 62.559 62.100 0.014 0.000 1.103 47 T CB -0.593 68.258 68.868 -0.028 0.000 0.921 47 T HN 0.372 nan 8.240 nan 0.000 0.510 48 V N -1.914 118.056 119.914 0.092 0.000 3.040 48 V HA 0.643 4.763 4.120 0.000 0.000 0.312 48 V C -0.748 175.490 176.094 0.240 0.000 1.115 48 V CA -1.689 60.689 62.300 0.130 0.000 0.998 48 V CB 1.522 33.398 31.823 0.088 0.000 1.042 48 V HN 0.065 nan 8.190 nan 0.000 0.433 49 D N 1.364 121.876 120.400 0.186 0.000 2.478 49 D HA 0.381 5.021 4.640 0.000 0.000 0.234 49 D C -0.467 175.987 176.300 0.257 0.000 1.154 49 D CA 1.071 55.170 54.000 0.166 0.000 0.874 49 D CB 0.258 41.089 40.800 0.052 0.000 1.198 49 D HN 0.780 nan 8.370 nan 0.000 0.455 50 F N -0.503 119.454 119.950 0.012 0.000 2.817 50 F HA 0.458 4.985 4.527 0.000 0.000 0.317 50 F C -1.696 174.109 175.800 0.009 0.000 1.168 50 F CA -1.181 56.825 58.000 0.010 0.000 0.911 50 F CB 0.956 39.963 39.000 0.011 0.000 1.337 50 F HN 0.033 nan 8.300 nan 0.000 0.464 51 Q N 2.168 122.001 119.800 0.054 0.000 2.333 51 Q HA 0.338 4.678 4.340 0.000 0.000 0.265 51 Q C -2.163 173.928 176.000 0.152 0.000 0.989 51 Q CA -2.301 53.476 55.803 -0.042 0.000 0.842 51 Q CB 2.237 30.981 28.738 0.010 0.000 1.262 51 Q HN 0.416 nan 8.270 nan 0.000 0.451 52 P HA -0.208 nan 4.420 nan 0.000 0.216 52 P C 0.817 178.206 177.300 0.148 0.000 1.150 52 P CA 1.374 64.607 63.100 0.222 0.000 0.843 52 P CB 0.586 32.355 31.700 0.115 0.000 0.787 53 Q N -0.340 119.509 119.800 0.081 0.000 2.083 53 Q HA -0.026 4.314 4.340 0.000 0.000 0.198 53 Q C 2.356 178.398 176.000 0.071 0.000 0.969 53 Q CA 1.621 57.458 55.803 0.057 0.000 0.838 53 Q CB -0.947 27.807 28.738 0.026 0.000 0.900 53 Q HN 0.241 nan 8.270 nan 0.000 0.436 54 A N 0.965 123.835 122.820 0.085 0.000 2.015 54 A HA -0.081 4.239 4.320 0.000 0.000 0.219 54 A C 2.101 179.747 177.584 0.103 0.000 1.163 54 A CA 0.618 52.706 52.037 0.084 0.000 0.646 54 A CB -0.529 18.519 19.000 0.080 0.000 0.806 54 A HN 0.289 nan 8.150 nan 0.000 0.448 55 L N -0.176 121.131 121.223 0.141 0.000 2.027 55 L HA -0.194 4.146 4.340 0.000 0.000 0.206 55 L C 2.710 179.634 176.870 0.090 0.000 1.074 55 L CA 2.369 57.276 54.840 0.112 0.000 0.745 55 L CB -0.341 41.801 42.059 0.139 0.000 0.898 55 L HN 0.588 nan 8.230 nan 0.000 0.433 56 K N -0.777 119.682 120.400 0.098 0.000 2.148 56 K HA -0.205 4.115 4.320 0.000 0.000 0.204 56 K C 1.922 178.597 176.600 0.126 0.000 1.050 56 K CA 1.275 57.618 56.287 0.095 0.000 0.942 56 K CB -0.470 32.070 32.500 0.066 0.000 0.724 56 K HN 0.192 nan 8.250 nan 0.000 0.446 57 Q N 0.449 120.318 119.800 0.115 0.000 2.123 57 Q HA -0.005 4.335 4.340 0.000 0.000 0.199 57 Q C 1.440 177.560 176.000 0.201 0.000 0.966 57 Q CA 1.267 57.166 55.803 0.161 0.000 0.845 57 Q CB -0.153 28.647 28.738 0.104 0.000 0.907 57 Q HN 0.487 nan 8.270 nan 0.000 0.439 58 N N 0.782 119.555 118.700 0.122 0.000 2.171 58 N HA -0.087 4.653 4.740 0.000 0.000 0.184 58 N C 1.408 176.958 175.510 0.068 0.000 1.021 58 N CA 0.694 53.790 53.050 0.077 0.000 0.854 58 N CB -0.407 38.105 38.487 0.042 0.000 0.994 58 N HN 0.217 nan 8.380 nan 0.000 0.426 59 N N 0.942 119.694 118.700 0.086 0.000 2.104 59 N HA -0.150 4.590 4.740 0.000 0.000 0.190 59 N C 1.639 177.215 175.510 0.110 0.000 1.024 59 N CA 0.603 53.697 53.050 0.074 0.000 0.853 59 N CB -0.679 37.860 38.487 0.086 0.000 1.008 59 N HN 0.294 nan 8.380 nan 0.000 0.424 60 F N 2.093 122.057 119.950 0.023 0.000 2.102 60 F HA -0.182 4.345 4.527 0.000 0.000 0.298 60 F C 1.781 177.592 175.800 0.019 0.000 1.105 60 F CA 1.404 59.422 58.000 0.031 0.000 1.239 60 F CB -0.087 38.935 39.000 0.037 0.000 0.991 60 F HN -0.110 nan 8.300 nan 0.000 0.474 61 D N 0.705 121.008 120.400 -0.162 0.000 2.117 61 D HA -0.179 4.461 4.640 0.000 0.000 0.197 61 D C 2.202 178.370 176.300 -0.220 0.000 0.987 61 D CA 1.341 55.176 54.000 -0.275 0.000 0.829 61 D CB -0.609 40.153 40.800 -0.064 0.000 0.961 61 D HN 0.324 nan 8.370 nan 0.000 0.460 62 L N 0.653 121.802 121.223 -0.123 0.000 2.046 62 L HA -0.129 4.211 4.340 0.000 0.000 0.208 62 L C 2.209 179.005 176.870 -0.123 0.000 1.077 62 L CA 1.247 56.024 54.840 -0.105 0.000 0.747 62 L CB -0.467 41.544 42.059 -0.079 0.000 0.896 62 L HN -0.123 nan 8.230 nan 0.000 0.432 63 V N -0.252 119.583 119.914 -0.131 0.000 2.407 63 V HA -0.267 3.853 4.120 0.000 0.000 0.248 63 V C 2.733 178.735 176.094 -0.153 0.000 1.055 63 V CA 1.824 64.056 62.300 -0.113 0.000 1.049 63 V CB -0.684 31.102 31.823 -0.062 0.000 0.662 63 V HN 0.446 nan 8.190 nan 0.000 0.455 64 R N -0.297 120.044 120.500 -0.266 0.000 2.070 64 R HA -0.141 4.199 4.340 0.000 0.000 0.233 64 R C 2.487 178.700 176.300 -0.144 0.000 1.137 64 R CA 2.018 57.969 56.100 -0.249 0.000 0.945 64 R CB -0.865 29.198 30.300 -0.395 0.000 0.845 64 R HN 0.481 nan 8.270 nan 0.000 0.430 65 T N 1.887 116.362 114.554 -0.132 0.000 2.635 65 T HA -0.165 4.185 4.350 0.000 0.000 0.267 65 T C 1.767 176.441 174.700 -0.043 0.000 1.040 65 T CA 1.247 63.303 62.100 -0.072 0.000 1.156 65 T CB -0.247 68.587 68.868 -0.057 0.000 0.863 65 T HN -0.007 nan 8.240 nan 0.000 0.430 66 L N 0.339 121.527 121.223 -0.059 0.000 2.012 66 L HA -0.029 4.311 4.340 0.000 0.000 0.210 66 L C 2.292 179.138 176.870 -0.040 0.000 1.073 66 L CA 1.396 56.206 54.840 -0.051 0.000 0.748 66 L CB -1.225 40.789 42.059 -0.075 0.000 0.891 66 L HN 0.208 nan 8.230 nan 0.000 0.431 67 L N -0.625 120.568 121.223 -0.049 0.000 2.017 67 L HA -0.107 4.233 4.340 0.000 0.000 0.208 67 L C 2.601 179.456 176.870 -0.025 0.000 1.073 67 L CA 2.017 56.835 54.840 -0.036 0.000 0.745 67 L CB -1.569 40.467 42.059 -0.039 0.000 0.894 67 L HN 0.272 nan 8.230 nan 0.000 0.432 68 A N -1.454 121.348 122.820 -0.031 0.000 2.076 68 A HA -0.127 4.193 4.320 0.000 0.000 0.220 68 A C 2.154 179.739 177.584 0.002 0.000 1.160 68 A CA 1.570 53.595 52.037 -0.020 0.000 0.653 68 A CB -0.606 18.374 19.000 -0.033 0.000 0.801 68 A HN 0.256 nan 8.150 nan 0.000 0.455 69 V N -1.477 118.449 119.914 0.020 0.000 3.649 69 V HA 0.333 4.453 4.120 0.000 0.000 0.275 69 V C 1.673 177.792 176.094 0.041 0.000 1.281 69 V CA 1.068 63.410 62.300 0.069 0.000 1.143 69 V CB -0.322 31.595 31.823 0.157 0.000 0.892 69 V HN 0.957 nan 8.190 nan 0.000 0.441 70 G N -0.050 108.755 108.800 0.009 0.000 2.296 70 G HA2 -0.168 3.792 3.960 0.000 0.000 0.188 70 G HA3 -0.168 3.792 3.960 0.000 0.000 0.188 70 G C -0.073 174.814 174.900 -0.021 0.000 1.000 70 G CA -0.130 44.967 45.100 -0.005 0.000 0.672 70 G HN 0.287 nan 8.290 nan 0.000 0.483 71 L N 2.742 123.948 121.223 -0.029 0.000 2.530 71 L HA 0.490 4.830 4.340 0.000 0.000 0.273 71 L C -0.212 176.639 176.870 -0.032 0.000 1.141 71 L CA -0.335 54.481 54.840 -0.040 0.000 0.905 71 L CB 0.714 42.744 42.059 -0.048 0.000 1.202 71 L HN 0.172 nan 8.230 nan 0.000 0.473 72 D N 7.192 127.572 120.400 -0.033 0.000 2.359 72 D HA 0.255 4.895 4.640 0.000 0.000 0.230 72 D C -1.873 174.409 176.300 -0.030 0.000 1.118 72 D CA -1.981 52.003 54.000 -0.027 0.000 0.844 72 D CB 1.946 42.730 40.800 -0.027 0.000 1.059 72 D HN 0.337 nan 8.370 nan 0.000 0.493 73 P HA -0.087 nan 4.420 nan 0.000 0.223 73 P C 0.851 178.136 177.300 -0.025 0.000 1.144 73 P CA 1.008 64.097 63.100 -0.018 0.000 0.783 73 P CB 0.325 32.021 31.700 -0.006 0.000 0.771 74 Q N -1.085 118.700 119.800 -0.025 0.000 2.424 74 Q HA 0.029 4.369 4.340 0.000 0.000 0.204 74 Q C 1.413 177.390 176.000 -0.038 0.000 0.933 74 Q CA 0.791 56.578 55.803 -0.026 0.000 0.929 74 Q CB 0.112 28.839 28.738 -0.019 0.000 1.037 74 Q HN 0.344 nan 8.270 nan 0.000 0.511 75 K N -1.153 119.219 120.400 -0.047 0.000 2.425 75 K HA 0.322 4.642 4.320 0.000 0.000 0.201 75 K C 0.013 176.559 176.600 -0.090 0.000 1.128 75 K CA 0.131 56.382 56.287 -0.060 0.000 1.000 75 K CB 1.531 34.001 32.500 -0.050 0.000 0.961 75 K HN -0.044 nan 8.250 nan 0.000 0.555 76 A N 0.397 123.161 122.820 -0.093 0.000 2.569 76 A HA 0.494 4.814 4.320 0.000 0.000 0.290 76 A C -1.548 175.968 177.584 -0.113 0.000 1.136 76 A CA -0.701 51.255 52.037 -0.134 0.000 0.710 76 A CB 1.516 20.452 19.000 -0.107 0.000 1.303 76 A HN 0.205 nan 8.150 nan 0.000 0.413 77 C N 1.697 120.906 119.300 -0.151 0.000 2.264 77 C HA 0.734 5.194 4.460 0.000 0.000 0.324 77 C C -0.847 174.248 174.990 0.174 0.000 1.267 77 C CA -0.476 58.546 59.018 0.006 0.000 1.618 77 C CB -0.918 26.794 27.740 -0.048 0.000 2.278 77 C HN 0.905 nan 8.230 nan 0.000 0.499 78 L N 8.856 130.181 121.223 0.169 0.000 2.319 78 L HA 0.894 5.234 4.340 0.000 0.000 0.281 78 L C -0.632 176.382 176.870 0.239 0.000 1.005 78 L CA -0.147 54.767 54.840 0.123 0.000 0.828 78 L CB 0.825 42.898 42.059 0.022 0.000 1.227 78 L HN 0.741 nan 8.230 nan 0.000 0.415 79 F N 3.600 123.605 119.950 0.091 0.000 2.692 79 F HA 0.730 5.257 4.527 0.000 0.000 0.320 79 F C -1.726 174.138 175.800 0.108 0.000 1.123 79 F CA -1.457 56.591 58.000 0.081 0.000 0.961 79 F CB 1.201 40.253 39.000 0.086 0.000 1.383 79 F HN 0.373 nan 8.300 nan 0.000 0.483 80 L N 2.714 124.090 121.223 0.255 0.000 2.265 80 L HA 0.367 4.707 4.340 0.000 0.000 0.289 80 L C 1.253 178.236 176.870 0.187 0.000 1.033 80 L CA -0.185 54.738 54.840 0.138 0.000 0.814 80 L CB 1.524 43.651 42.059 0.114 0.000 1.203 80 L HN 0.881 nan 8.230 nan 0.000 0.423 81 Q N 2.085 121.905 119.800 0.034 0.000 2.234 81 Q HA -0.174 4.166 4.340 0.000 0.000 0.206 81 Q C 1.370 177.310 176.000 -0.100 0.000 0.980 81 Q CA 1.654 57.325 55.803 -0.220 0.000 0.869 81 Q CB -0.363 27.972 28.738 -0.671 0.000 0.912 81 Q HN 0.833 nan 8.270 nan 0.000 0.436 82 S N 0.256 115.947 115.700 -0.015 0.000 2.474 82 S HA -0.144 4.326 4.470 0.000 0.000 0.235 82 S C 1.178 175.800 174.600 0.036 0.000 0.997 82 S CA 1.035 59.238 58.200 0.005 0.000 0.949 82 S CB -0.120 63.086 63.200 0.010 0.000 0.766 82 S HN 0.308 nan 8.310 nan 0.000 0.517 83 D N 1.201 121.640 120.400 0.065 0.000 2.348 83 D HA 0.173 4.813 4.640 0.000 0.000 0.216 83 D C 0.118 176.448 176.300 0.051 0.000 0.970 83 D CA 0.510 54.549 54.000 0.065 0.000 0.889 83 D CB -0.011 40.840 40.800 0.085 0.000 0.912 83 D HN 0.450 nan 8.370 nan 0.000 0.524 84 L N 1.188 122.455 121.223 0.074 0.000 2.319 84 L HA 0.181 4.521 4.340 0.000 0.000 0.281 84 L C 0.664 177.577 176.870 0.072 0.000 1.005 84 L CA -0.704 54.180 54.840 0.073 0.000 0.828 84 L CB 2.209 44.358 42.059 0.151 0.000 1.227 84 L HN -0.221 nan 8.230 nan 0.000 0.415 85 L N 2.243 123.472 121.223 0.010 0.000 2.275 85 L HA -0.110 4.230 4.340 0.000 0.000 0.215 85 L C 2.086 178.939 176.870 -0.029 0.000 1.119 85 L CA 1.337 56.174 54.840 -0.006 0.000 0.790 85 L CB -0.646 41.395 42.059 -0.029 0.000 0.919 85 L HN 0.568 nan 8.230 nan 0.000 0.443 86 E N -1.345 118.811 120.200 -0.073 0.000 2.171 86 E HA -0.211 4.139 4.350 0.000 0.000 0.197 86 E C 2.180 178.661 176.600 -0.199 0.000 0.997 86 E CA 1.091 57.387 56.400 -0.173 0.000 0.810 86 E CB -0.209 29.324 29.700 -0.277 0.000 0.738 86 E HN 0.512 nan 8.360 nan 0.000 0.467 87 H N -0.295 118.703 119.070 -0.119 0.000 2.321 87 H HA -0.085 4.471 4.556 0.000 0.000 0.300 87 H C 2.361 177.644 175.328 -0.076 0.000 1.087 87 H CA 1.826 57.812 56.048 -0.103 0.000 1.319 87 H CB -0.218 29.496 29.762 -0.080 0.000 1.379 87 H HN 0.280 nan 8.280 nan 0.000 0.501 88 S N 0.391 116.129 115.700 0.064 0.000 2.399 88 S HA -0.170 4.300 4.470 0.000 0.000 0.231 88 S C 2.201 176.818 174.600 0.029 0.000 1.022 88 S CA 1.431 59.653 58.200 0.036 0.000 0.983 88 S CB -0.221 62.991 63.200 0.020 0.000 0.803 88 S HN 0.176 nan 8.310 nan 0.000 0.480 89 M N 1.051 120.642 119.600 -0.014 0.000 2.160 89 M HA 0.320 4.800 4.480 0.000 0.000 0.264 89 M C 2.114 178.388 176.300 -0.043 0.000 1.073 89 M CA 1.414 56.710 55.300 -0.007 0.000 1.142 89 M CB -0.762 31.832 32.600 -0.010 0.000 1.358 89 M HN 0.388 nan 8.290 nan 0.000 0.422 90 M N -0.027 119.480 119.600 -0.155 0.000 2.159 90 M HA 0.054 4.534 4.480 0.000 0.000 0.263 90 M C 1.887 178.079 176.300 -0.180 0.000 1.063 90 M CA 2.128 57.261 55.300 -0.278 0.000 1.110 90 M CB -1.352 31.000 32.600 -0.413 0.000 1.374 90 M HN 0.328 nan 8.290 nan 0.000 0.411 91 G N -1.735 107.015 108.800 -0.082 0.000 2.443 91 G HA2 -0.258 3.702 3.960 0.000 0.000 0.219 91 G HA3 -0.258 3.702 3.960 0.000 0.000 0.219 91 G C 1.486 176.381 174.900 -0.009 0.000 1.131 91 G CA 0.759 45.842 45.100 -0.028 0.000 0.775 91 G HN 0.598 nan 8.290 nan 0.000 0.547 92 Y N 0.975 121.226 120.300 -0.080 0.000 2.220 92 Y HA 0.074 4.624 4.550 0.000 0.000 0.291 92 Y C 2.515 178.380 175.900 -0.058 0.000 1.129 92 Y CA 1.038 59.103 58.100 -0.058 0.000 1.161 92 Y CB -0.025 38.399 38.460 -0.060 0.000 0.997 92 Y HN 0.081 nan 8.280 nan 0.000 0.522 93 L N -0.805 120.375 121.223 -0.071 0.000 2.056 93 L HA -0.246 4.094 4.340 0.000 0.000 0.207 93 L C 2.304 179.149 176.870 -0.042 0.000 1.078 93 L CA 0.953 55.710 54.840 -0.139 0.000 0.749 93 L CB -0.590 41.221 42.059 -0.413 0.000 0.901 93 L HN 0.304 nan 8.230 nan 0.000 0.433 94 M N -0.769 118.796 119.600 -0.058 0.000 2.117 94 M HA -0.225 4.255 4.480 0.000 0.000 0.262 94 M C 2.283 178.561 176.300 -0.037 0.000 1.065 94 M CA 1.773 57.074 55.300 0.000 0.000 1.114 94 M CB -0.965 31.626 32.600 -0.015 0.000 1.361 94 M HN 0.329 nan 8.290 nan 0.000 0.408 95 M N 0.802 120.332 119.600 -0.117 0.000 2.065 95 M HA -0.157 4.323 4.480 0.000 0.000 0.259 95 M C 1.954 178.148 176.300 -0.177 0.000 1.069 95 M CA 1.975 57.181 55.300 -0.158 0.000 1.110 95 M CB -0.152 32.322 32.600 -0.212 0.000 1.328 95 M HN 0.154 nan 8.290 nan 0.000 0.405 96 V N -1.773 117.978 119.914 -0.270 0.000 3.078 96 V HA -0.129 3.991 4.120 0.000 0.000 0.265 96 V C 1.748 177.827 176.094 -0.026 0.000 1.122 96 V CA 1.178 63.368 62.300 -0.183 0.000 1.141 96 V CB -1.013 30.671 31.823 -0.231 0.000 0.735 96 V HN 0.537 nan 8.190 nan 0.000 0.498 97 Q N 1.472 121.290 119.800 0.030 0.000 2.392 97 Q HA 0.227 4.567 4.340 0.000 0.000 0.203 97 Q C 1.311 177.333 176.000 0.037 0.000 0.917 97 Q CA 0.794 56.650 55.803 0.087 0.000 0.939 97 Q CB 0.614 29.465 28.738 0.189 0.000 1.063 97 Q HN 0.922 nan 8.270 nan 0.000 0.516 98 S N 1.005 116.703 115.700 -0.003 0.000 2.738 98 S HA 0.521 4.991 4.470 0.000 0.000 0.284 98 S C 0.109 174.689 174.600 -0.033 0.000 1.146 98 S CA -0.768 57.421 58.200 -0.019 0.000 0.997 98 S CB 1.407 64.584 63.200 -0.039 0.000 1.081 98 S HN 0.311 nan 8.310 nan 0.000 0.553 99 N N -0.472 118.204 118.700 -0.039 0.000 2.405 99 N HA 0.307 5.047 4.740 0.000 0.000 0.285 99 N C 0.550 176.024 175.510 -0.060 0.000 1.262 99 N CA -0.934 52.090 53.050 -0.042 0.000 0.773 99 N CB 1.219 39.689 38.487 -0.029 0.000 1.490 99 N HN 0.517 nan 8.380 nan 0.000 0.486 100 L N 0.235 121.422 121.223 -0.060 0.000 2.046 100 L HA -0.046 4.294 4.340 0.000 0.000 0.208 100 L C 2.586 179.411 176.870 -0.074 0.000 1.077 100 L CA 1.996 56.787 54.840 -0.082 0.000 0.747 100 L CB -0.830 41.193 42.059 -0.060 0.000 0.896 100 L HN 0.855 nan 8.230 nan 0.000 0.432 101 G N -0.243 108.534 108.800 -0.038 0.000 2.459 101 G HA2 -0.323 3.637 3.960 0.000 0.000 0.217 101 G HA3 -0.323 3.637 3.960 0.000 0.000 0.217 101 G C 1.416 176.303 174.900 -0.023 0.000 1.183 101 G CA 0.930 46.020 45.100 -0.017 0.000 0.776 101 G HN 0.412 nan 8.290 nan 0.000 0.552 102 E N -0.120 120.061 120.200 -0.031 0.000 2.065 102 E HA -0.152 4.198 4.350 0.000 0.000 0.201 102 E C 2.518 179.089 176.600 -0.047 0.000 1.016 102 E CA 1.169 57.551 56.400 -0.029 0.000 0.818 102 E CB -0.234 29.448 29.700 -0.031 0.000 0.749 102 E HN 0.471 nan 8.360 nan 0.000 0.453 103 L N 0.004 121.170 121.223 -0.096 0.000 2.240 103 L HA -0.124 4.216 4.340 0.000 0.000 0.211 103 L C 2.506 179.244 176.870 -0.220 0.000 1.106 103 L CA 0.785 55.523 54.840 -0.170 0.000 0.793 103 L CB -0.180 41.735 42.059 -0.240 0.000 0.927 103 L HN 0.169 nan 8.230 nan 0.000 0.446 104 Q N -0.630 119.077 119.800 -0.155 0.000 2.297 104 Q HA -0.128 4.212 4.340 0.000 0.000 0.204 104 Q C 2.161 178.276 176.000 0.191 0.000 0.962 104 Q CA 0.662 56.468 55.803 0.005 0.000 0.879 104 Q CB 0.136 28.919 28.738 0.074 0.000 0.947 104 Q HN 0.212 nan 8.270 nan 0.000 0.462 105 R N -0.066 120.482 120.500 0.080 0.000 2.090 105 R HA 0.031 4.371 4.340 0.000 0.000 0.228 105 R C 0.362 176.717 176.300 0.093 0.000 1.110 105 R CA 0.571 56.718 56.100 0.078 0.000 0.973 105 R CB -0.151 30.169 30.300 0.033 0.000 0.869 105 R HN 0.184 nan 8.270 nan 0.000 0.440 106 M N 1.803 121.454 119.600 0.084 0.000 2.301 106 M HA -0.127 4.353 4.480 0.000 0.000 0.404 106 M C 1.418 177.795 176.300 0.128 0.000 1.497 106 M CA 0.984 56.337 55.300 0.089 0.000 0.867 106 M CB -0.416 32.235 32.600 0.084 0.000 2.037 106 M HN 0.359 nan 8.290 nan 0.000 0.496 107 T N 1.276 115.869 114.554 0.066 0.000 2.699 107 T HA -0.252 4.098 4.350 0.000 0.000 0.268 107 T C 1.407 176.159 174.700 0.086 0.000 1.036 107 T CA 1.559 63.692 62.100 0.056 0.000 1.147 107 T CB -0.086 68.790 68.868 0.015 0.000 0.862 107 T HN 0.605 nan 8.240 nan 0.000 0.446 108 Q N 0.385 120.257 119.800 0.120 0.000 2.061 108 Q HA 0.057 4.397 4.340 0.000 0.000 0.204 108 Q C 1.885 178.007 176.000 0.204 0.000 0.984 108 Q CA 1.818 57.727 55.803 0.177 0.000 0.846 108 Q CB -0.742 28.169 28.738 0.289 0.000 0.902 108 Q HN 0.680 nan 8.270 nan 0.000 0.421 109 F N 0.937 120.946 119.950 0.099 0.000 2.084 109 F HA -0.110 4.417 4.527 0.000 0.000 0.296 109 F C 2.029 177.865 175.800 0.061 0.000 1.111 109 F CA 1.487 59.540 58.000 0.088 0.000 1.224 109 F CB -0.136 38.897 39.000 0.054 0.000 0.991 109 F HN -0.114 nan 8.300 nan 0.000 0.471 110 K N 0.002 120.438 120.400 0.060 0.000 2.160 110 K HA -0.106 4.214 4.320 0.000 0.000 0.206 110 K C 1.267 177.798 176.600 -0.115 0.000 1.047 110 K CA 1.174 57.430 56.287 -0.052 0.000 0.930 110 K CB -0.345 32.205 32.500 0.083 0.000 0.720 110 K HN 0.334 nan 8.250 nan 0.000 0.450 111 A N 0.016 122.802 122.820 -0.057 0.000 2.610 111 A HA 0.137 4.457 4.320 0.000 0.000 0.286 111 A C 0.913 178.468 177.584 -0.048 0.000 1.306 111 A CA -0.238 51.773 52.037 -0.043 0.000 0.942 111 A CB 0.168 19.167 19.000 -0.001 0.000 1.112 111 A HN 0.196 nan 8.150 nan 0.000 0.527 112 K N 0.336 120.667 120.400 -0.114 0.000 2.585 112 K HA 0.106 4.426 4.320 0.000 0.000 0.210 112 K C 0.344 176.851 176.600 -0.154 0.000 1.294 112 K CA 0.067 56.307 56.287 -0.077 0.000 1.025 112 K CB 0.277 32.785 32.500 0.013 0.000 1.076 112 K HN 0.555 nan 8.250 nan 0.000 0.613 126 I N 1.299 121.918 120.570 0.081 0.000 2.377 126 I HA 0.480 4.650 4.170 0.000 0.000 0.293 126 I C -1.777 174.417 176.117 0.128 0.000 0.987 126 I CA -1.957 59.409 61.300 0.111 0.000 1.185 126 I CB 1.145 39.238 38.000 0.156 0.000 1.341 126 I HN 0.196 nan 8.210 nan 0.000 0.455 127 P HA 0.103 nan 4.420 nan 0.000 0.261 127 P C 0.832 178.219 177.300 0.145 0.000 1.203 127 P CA 0.101 63.275 63.100 0.124 0.000 0.767 127 P CB 0.367 32.141 31.700 0.123 0.000 0.785 128 T N 2.149 116.773 114.554 0.116 0.000 2.680 128 T HA -0.216 4.134 4.350 0.000 0.000 0.268 128 T C 2.000 176.765 174.700 0.108 0.000 1.033 128 T CA 2.034 64.195 62.100 0.101 0.000 1.152 128 T CB -0.758 68.154 68.868 0.073 0.000 0.859 128 T HN 0.638 nan 8.240 nan 0.000 0.452 129 G N 0.907 109.780 108.800 0.121 0.000 2.448 129 G HA2 -0.128 3.832 3.960 0.000 0.000 0.219 129 G HA3 -0.128 3.832 3.960 0.000 0.000 0.219 129 G C 1.347 176.402 174.900 0.257 0.000 1.127 129 G CA 0.314 45.499 45.100 0.143 0.000 0.766 129 G HN 0.379 nan 8.290 nan 0.000 0.552 130 L N 0.060 121.446 121.223 0.272 0.000 2.353 130 L HA 0.172 4.512 4.340 0.000 0.000 0.220 130 L C 2.370 179.489 176.870 0.414 0.000 1.133 130 L CA 0.881 55.970 54.840 0.414 0.000 0.798 130 L CB -0.135 42.137 42.059 0.355 0.000 0.922 130 L HN 0.219 nan 8.230 nan 0.000 0.445 131 L N -1.621 119.697 121.223 0.158 0.000 2.425 131 L HA -0.018 4.322 4.340 0.000 0.000 0.215 131 L C 2.077 178.822 176.870 -0.208 0.000 1.065 131 L CA 1.320 56.030 54.840 -0.218 0.000 0.842 131 L CB -0.197 41.654 42.059 -0.347 0.000 1.033 131 L HN 0.451 nan 8.230 nan 0.000 0.474 132 T N -3.587 110.932 114.554 -0.059 0.000 3.051 132 T HA -0.141 4.209 4.350 0.000 0.000 0.255 132 T C 1.884 176.564 174.700 -0.034 0.000 1.085 132 T CA 0.611 62.673 62.100 -0.064 0.000 1.109 132 T CB -0.674 68.183 68.868 -0.018 0.000 0.921 132 T HN 0.486 nan 8.240 nan 0.000 0.488 133 Y N 2.762 123.057 120.300 -0.008 0.000 2.241 133 Y HA 0.062 4.612 4.550 0.000 0.000 0.286 133 Y C -0.884 175.034 175.900 0.030 0.000 1.166 133 Y CA 0.713 58.821 58.100 0.014 0.000 1.203 133 Y CB -2.145 36.370 38.460 0.092 0.000 0.977 133 Y HN 0.225 nan 8.280 nan 0.000 0.529 134 P HA -0.097 nan 4.420 nan 0.000 0.225 134 P C 1.219 178.440 177.300 -0.132 0.000 1.148 134 P CA 1.998 64.844 63.100 -0.422 0.000 0.779 134 P CB -0.057 31.393 31.700 -0.417 0.000 0.780 135 A N -0.329 122.440 122.820 -0.086 0.000 2.072 135 A HA 0.011 4.331 4.320 0.000 0.000 0.216 135 A C 2.199 179.790 177.584 0.012 0.000 1.156 135 A CA 0.430 52.445 52.037 -0.035 0.000 0.701 135 A CB -1.226 17.739 19.000 -0.058 0.000 0.816 135 A HN 0.146 nan 8.150 nan 0.000 0.458 136 L N -1.055 120.201 121.223 0.055 0.000 2.095 136 L HA -0.031 4.309 4.340 0.000 0.000 0.204 136 L C 2.527 179.531 176.870 0.223 0.000 1.080 136 L CA 1.686 56.581 54.840 0.092 0.000 0.759 136 L CB -0.229 41.834 42.059 0.005 0.000 0.914 136 L HN 0.596 nan 8.230 nan 0.000 0.439 137 M N -0.313 119.474 119.600 0.313 0.000 2.117 137 M HA -0.189 4.291 4.480 0.000 0.000 0.262 137 M C 2.174 178.579 176.300 0.174 0.000 1.065 137 M CA 1.991 57.458 55.300 0.278 0.000 1.114 137 M CB -0.156 32.495 32.600 0.084 0.000 1.361 137 M HN 0.265 nan 8.290 nan 0.000 0.408 138 A N 0.096 122.977 122.820 0.101 0.000 1.940 138 A HA -0.050 4.270 4.320 0.000 0.000 0.219 138 A C 2.272 179.893 177.584 0.060 0.000 1.176 138 A CA 1.835 53.920 52.037 0.080 0.000 0.631 138 A CB -1.619 17.411 19.000 0.051 0.000 0.814 138 A HN 0.667 nan 8.150 nan 0.000 0.446 139 G N -0.453 108.371 108.800 0.040 0.000 2.403 139 G HA2 -0.149 3.811 3.960 0.000 0.000 0.216 139 G HA3 -0.149 3.811 3.960 0.000 0.000 0.216 139 G C 1.099 175.978 174.900 -0.036 0.000 1.154 139 G CA 1.002 46.073 45.100 -0.048 0.000 0.784 139 G HN 0.470 nan 8.290 nan 0.000 0.538 140 D N 0.805 121.285 120.400 0.133 0.000 2.149 140 D HA -0.090 4.550 4.640 0.000 0.000 0.198 140 D C 2.479 178.939 176.300 0.267 0.000 0.990 140 D CA 0.622 54.771 54.000 0.248 0.000 0.839 140 D CB 0.005 41.077 40.800 0.454 0.000 0.948 140 D HN 0.376 nan 8.370 nan 0.000 0.460 141 I N 0.355 121.057 120.570 0.220 0.000 2.162 141 I HA -0.219 3.951 4.170 0.000 0.000 0.238 141 I C 2.114 178.311 176.117 0.132 0.000 1.076 141 I CA 0.390 61.817 61.300 0.213 0.000 1.353 141 I CB -0.114 37.990 38.000 0.174 0.000 1.063 141 I HN -0.050 nan 8.210 nan 0.000 0.408 142 L N 0.458 121.703 121.223 0.036 0.000 2.189 142 L HA -0.200 4.140 4.340 0.000 0.000 0.214 142 L C 2.317 179.069 176.870 -0.197 0.000 1.097 142 L CA 1.589 56.405 54.840 -0.041 0.000 0.764 142 L CB -1.082 40.937 42.059 -0.067 0.000 0.900 142 L HN 0.279 nan 8.230 nan 0.000 0.436 143 L N -1.993 119.036 121.223 -0.322 0.000 2.261 143 L HA -0.242 4.098 4.340 0.000 0.000 0.216 143 L C 1.115 177.481 176.870 -0.839 0.000 1.114 143 L CA 1.163 55.605 54.840 -0.665 0.000 0.777 143 L CB -0.107 41.401 42.059 -0.917 0.000 0.910 143 L HN 0.333 nan 8.230 nan 0.000 0.440 144 Y N -2.113 118.059 120.300 -0.213 0.000 2.612 144 Y HA 0.166 4.716 4.550 0.000 0.000 0.250 144 Y C 0.518 176.366 175.900 -0.088 0.000 1.175 144 Y CA -0.948 57.012 58.100 -0.232 0.000 1.205 144 Y CB 0.313 38.547 38.460 -0.377 0.000 1.201 144 Y HN 0.011 nan 8.280 nan 0.000 0.532 145 Q N 0.846 120.676 119.800 0.050 0.000 2.388 145 Q HA -0.194 4.146 4.340 0.000 0.000 0.346 145 Q C -2.524 173.550 176.000 0.124 0.000 1.319 145 Q CA 0.481 56.337 55.803 0.088 0.000 1.023 145 Q CB -1.400 27.383 28.738 0.074 0.000 1.247 145 Q HN 0.376 nan 8.270 nan 0.000 0.411 146 P HA 0.085 nan 4.420 nan 0.000 0.274 146 P C 0.379 177.752 177.300 0.122 0.000 1.231 146 P CA -0.249 62.946 63.100 0.159 0.000 0.790 146 P CB 0.855 32.662 31.700 0.178 0.000 0.951 147 D N 0.685 121.150 120.400 0.108 0.000 2.162 147 D HA 0.011 4.651 4.640 0.000 0.000 0.205 147 D C 0.876 177.221 176.300 0.075 0.000 0.964 147 D CA 1.384 55.434 54.000 0.083 0.000 0.847 147 D CB 0.282 41.123 40.800 0.068 0.000 0.988 147 D HN 0.385 nan 8.370 nan 0.000 0.480 148 I N -1.575 119.038 120.570 0.071 0.000 2.828 148 I HA 0.421 4.591 4.170 0.000 0.000 0.302 148 I C -0.943 175.206 176.117 0.053 0.000 1.101 148 I CA -0.997 60.332 61.300 0.048 0.000 1.031 148 I CB 2.201 40.207 38.000 0.010 0.000 1.231 148 I HN -0.398 nan 8.210 nan 0.000 0.427 149 V N 5.823 125.758 119.914 0.035 0.000 2.327 149 V HA 0.331 4.451 4.120 0.000 0.000 0.272 149 V C -2.333 173.732 176.094 -0.048 0.000 1.019 149 V CA -1.138 61.186 62.300 0.039 0.000 0.814 149 V CB 1.409 33.295 31.823 0.105 0.000 1.040 149 V HN 0.641 nan 8.190 nan 0.000 0.440 150 P HA 0.259 nan 4.420 nan 0.000 0.274 150 P C -0.438 176.780 177.300 -0.135 0.000 1.291 150 P CA 0.346 63.358 63.100 -0.147 0.000 0.815 150 P CB 1.507 33.136 31.700 -0.119 0.000 0.897 151 V N 1.570 121.381 119.914 -0.171 0.000 3.105 151 V HA 0.922 5.042 4.120 0.000 0.000 0.311 151 V C 0.262 176.320 176.094 -0.061 0.000 1.287 151 V CA -1.055 61.202 62.300 -0.072 0.000 1.066 151 V CB 1.160 33.021 31.823 0.063 0.000 1.105 151 V HN 0.479 nan 8.190 nan 0.000 0.462 152 G N -0.375 108.444 108.800 0.031 0.000 2.528 152 G HA2 0.317 4.277 3.960 0.000 0.000 0.289 152 G HA3 0.317 4.277 3.960 0.000 0.000 0.289 152 G C 0.368 175.382 174.900 0.188 0.000 1.192 152 G CA 0.138 45.275 45.100 0.062 0.000 0.921 152 G HN 1.039 nan 8.290 nan 0.000 0.512 153 N N 0.342 119.151 118.700 0.182 0.000 2.137 153 N HA -0.205 4.535 4.740 0.000 0.000 0.190 153 N C 1.876 177.473 175.510 0.144 0.000 1.017 153 N CA 2.088 55.284 53.050 0.244 0.000 0.859 153 N CB -0.023 38.545 38.487 0.135 0.000 1.002 153 N HN 0.618 nan 8.380 nan 0.000 0.428 154 D N -0.903 119.553 120.400 0.093 0.000 2.309 154 D HA -0.172 4.468 4.640 0.000 0.000 0.212 154 D C 0.730 177.019 176.300 -0.018 0.000 0.968 154 D CA 0.788 54.805 54.000 0.029 0.000 0.882 154 D CB -0.205 40.621 40.800 0.045 0.000 0.918 154 D HN 0.382 nan 8.370 nan 0.000 0.503 155 Q N 0.418 120.264 119.800 0.077 0.000 2.360 155 Q HA 0.068 4.408 4.340 0.000 0.000 0.202 155 Q C 1.834 177.824 176.000 -0.017 0.000 0.915 155 Q CA -0.020 55.833 55.803 0.083 0.000 0.943 155 Q CB 0.353 29.239 28.738 0.247 0.000 1.064 155 Q HN 0.488 nan 8.270 nan 0.000 0.511 156 K N 1.298 121.564 120.400 -0.223 0.000 2.001 156 K HA -0.264 4.056 4.320 0.000 0.000 0.214 156 K C 1.929 178.328 176.600 -0.336 0.000 1.050 156 K CA 1.785 57.698 56.287 -0.624 0.000 0.934 156 K CB 0.083 32.186 32.500 -0.663 0.000 0.718 156 K HN 0.150 nan 8.250 nan 0.000 0.443 157 Q N -0.288 119.361 119.800 -0.252 0.000 2.096 157 Q HA -0.232 4.108 4.340 0.000 0.000 0.204 157 Q C 1.845 177.813 176.000 -0.052 0.000 0.982 157 Q CA 2.006 57.710 55.803 -0.165 0.000 0.850 157 Q CB -0.132 28.502 28.738 -0.174 0.000 0.901 157 Q HN 0.611 nan 8.270 nan 0.000 0.422 158 H N -0.673 118.385 119.070 -0.020 0.000 2.352 158 H HA -0.131 4.425 4.556 0.000 0.000 0.299 158 H C 1.964 177.310 175.328 0.031 0.000 1.097 158 H CA 0.997 57.054 56.048 0.015 0.000 1.311 158 H CB 0.207 30.005 29.762 0.059 0.000 1.377 158 H HN 0.231 nan 8.280 nan 0.000 0.504 159 L N 1.015 122.332 121.223 0.157 0.000 2.201 159 L HA -0.135 4.206 4.340 0.000 0.000 0.212 159 L C 1.904 178.819 176.870 0.076 0.000 1.105 159 L CA 1.519 56.442 54.840 0.139 0.000 0.775 159 L CB -0.669 41.511 42.059 0.201 0.000 0.913 159 L HN 0.459 nan 8.230 nan 0.000 0.440 160 E N -0.486 119.722 120.200 0.014 0.000 2.107 160 E HA -0.201 4.149 4.350 0.000 0.000 0.191 160 E C 2.155 178.773 176.600 0.030 0.000 0.982 160 E CA 0.457 56.858 56.400 0.001 0.000 0.809 160 E CB 0.009 29.683 29.700 -0.043 0.000 0.756 160 E HN 0.252 nan 8.360 nan 0.000 0.459 161 L N 1.191 122.442 121.223 0.047 0.000 2.156 161 L HA -0.101 4.239 4.340 0.000 0.000 0.208 161 L C 1.903 178.809 176.870 0.059 0.000 1.095 161 L CA 1.667 56.535 54.840 0.048 0.000 0.770 161 L CB -0.719 41.373 42.059 0.055 0.000 0.914 161 L HN 0.145 nan 8.230 nan 0.000 0.439 162 T N 0.336 114.937 114.554 0.079 0.000 2.777 162 T HA -0.119 4.231 4.350 0.000 0.000 0.266 162 T C 1.941 176.694 174.700 0.088 0.000 1.040 162 T CA 1.012 63.165 62.100 0.088 0.000 1.141 162 T CB -0.024 68.909 68.868 0.109 0.000 0.868 162 T HN 0.389 nan 8.240 nan 0.000 0.444 163 R N 1.323 121.871 120.500 0.081 0.000 2.075 163 R HA -0.041 4.299 4.340 0.000 0.000 0.232 163 R C 1.996 178.335 176.300 0.065 0.000 1.126 163 R CA 1.211 57.356 56.100 0.075 0.000 0.963 163 R CB -0.594 29.745 30.300 0.065 0.000 0.858 163 R HN 0.406 nan 8.270 nan 0.000 0.435 164 D N 1.044 121.476 120.400 0.053 0.000 2.097 164 D HA -0.120 4.520 4.640 0.000 0.000 0.195 164 D C 2.011 178.346 176.300 0.058 0.000 0.989 164 D CA 0.822 54.849 54.000 0.044 0.000 0.827 164 D CB -0.075 40.744 40.800 0.031 0.000 0.966 164 D HN 0.011 nan 8.370 nan 0.000 0.456 165 L N 0.865 122.130 121.223 0.069 0.000 2.056 165 L HA -0.065 4.275 4.340 0.000 0.000 0.207 165 L C 2.482 179.427 176.870 0.125 0.000 1.078 165 L CA 1.104 55.999 54.840 0.092 0.000 0.749 165 L CB -1.455 40.658 42.059 0.090 0.000 0.901 165 L HN -0.061 nan 8.230 nan 0.000 0.433 166 A N -0.543 122.350 122.820 0.122 0.000 1.883 166 A HA -0.260 4.060 4.320 0.000 0.000 0.217 166 A C 2.183 179.836 177.584 0.115 0.000 1.186 166 A CA 1.707 53.828 52.037 0.141 0.000 0.624 166 A CB -0.465 18.610 19.000 0.125 0.000 0.822 166 A HN 0.549 nan 8.150 nan 0.000 0.444 167 Q N -1.243 118.608 119.800 0.084 0.000 2.119 167 Q HA -0.147 4.193 4.340 0.000 0.000 0.201 167 Q C 2.353 178.387 176.000 0.057 0.000 0.972 167 Q CA 1.293 57.133 55.803 0.061 0.000 0.847 167 Q CB -0.206 28.558 28.738 0.044 0.000 0.903 167 Q HN 0.729 nan 8.270 nan 0.000 0.433 168 R N 1.100 121.639 120.500 0.065 0.000 2.073 168 R HA -0.137 4.203 4.340 0.000 0.000 0.234 168 R C 2.030 178.381 176.300 0.084 0.000 1.134 168 R CA 1.327 57.460 56.100 0.055 0.000 0.952 168 R CB -0.152 30.183 30.300 0.059 0.000 0.850 168 R HN 0.221 nan 8.270 nan 0.000 0.433 169 I N 0.592 121.260 120.570 0.163 0.000 2.439 169 I HA -0.214 3.956 4.170 0.000 0.000 0.251 169 I C 2.707 178.952 176.117 0.214 0.000 1.139 169 I CA 1.009 62.481 61.300 0.287 0.000 1.438 169 I CB -0.327 37.858 38.000 0.308 0.000 1.085 169 I HN 0.389 nan 8.210 nan 0.000 0.427 170 Q N 1.649 121.513 119.800 0.107 0.000 2.124 170 Q HA -0.255 4.085 4.340 0.000 0.000 0.202 170 Q C 2.218 178.234 176.000 0.025 0.000 0.977 170 Q CA 1.653 57.488 55.803 0.052 0.000 0.850 170 Q CB 0.077 28.841 28.738 0.044 0.000 0.901 170 Q HN 0.391 nan 8.270 nan 0.000 0.429 171 K N -0.154 120.251 120.400 0.009 0.000 2.098 171 K HA -0.084 4.236 4.320 0.000 0.000 0.203 171 K C 2.212 178.750 176.600 -0.103 0.000 1.051 171 K CA 0.595 56.860 56.287 -0.037 0.000 0.957 171 K CB 0.111 32.589 32.500 -0.036 0.000 0.738 171 K HN -0.064 nan 8.250 nan 0.000 0.447 172 K N 0.239 120.545 120.400 -0.157 0.000 2.057 172 K HA -0.090 4.230 4.320 0.000 0.000 0.206 172 K C 1.376 177.606 176.600 -0.617 0.000 1.050 172 K CA 1.456 57.478 56.287 -0.441 0.000 0.935 172 K CB 0.014 32.133 32.500 -0.635 0.000 0.715 172 K HN 0.133 nan 8.250 nan 0.000 0.439 173 F N 0.921 120.757 119.950 -0.190 0.000 2.678 173 F HA 0.229 4.756 4.527 0.000 0.000 0.305 173 F C 0.536 176.254 175.800 -0.137 0.000 1.090 173 F CA -0.280 57.600 58.000 -0.199 0.000 1.272 173 F CB 0.498 39.325 39.000 -0.287 0.000 1.060 173 F HN -0.132 nan 8.300 nan 0.000 0.576 174 K N -0.161 120.256 120.400 0.028 0.000 3.209 174 K HA -0.201 4.119 4.320 0.000 0.000 0.289 174 K C -0.405 176.195 176.600 0.000 0.000 1.191 174 K CA 0.158 56.447 56.287 0.003 0.000 0.851 174 K CB -2.165 30.330 32.500 -0.009 0.000 1.242 174 K HN 0.208 nan 8.250 nan 0.000 0.480 175 L N 1.383 122.601 121.223 -0.008 0.000 2.416 175 L HA 0.109 4.449 4.340 0.000 0.000 0.272 175 L C 0.732 177.565 176.870 -0.062 0.000 1.161 175 L CA 0.387 55.174 54.840 -0.088 0.000 0.845 175 L CB 0.451 42.361 42.059 -0.248 0.000 1.119 175 L HN -0.056 nan 8.230 nan 0.000 0.464 176 K N 3.212 123.581 120.400 -0.052 0.000 2.336 176 K HA 0.385 4.705 4.320 0.000 0.000 0.290 176 K C -0.963 175.637 176.600 -0.001 0.000 1.067 176 K CA 0.158 56.436 56.287 -0.014 0.000 0.962 176 K CB -0.107 32.392 32.500 -0.003 0.000 1.008 176 K HN 0.308 nan 8.250 nan 0.000 0.467 177 L N 2.497 123.733 121.223 0.021 0.000 2.323 177 L HA 0.565 4.905 4.340 0.000 0.000 0.265 177 L C -0.643 176.266 176.870 0.066 0.000 1.012 177 L CA -0.605 54.270 54.840 0.059 0.000 0.820 177 L CB 1.947 44.050 42.059 0.073 0.000 1.334 177 L HN 0.520 nan 8.230 nan 0.000 0.427 178 R N 2.232 122.783 120.500 0.085 0.000 2.388 178 R HA 0.592 4.932 4.340 0.000 0.000 0.314 178 R C -1.559 174.795 176.300 0.090 0.000 0.959 178 R CA -0.566 55.581 56.100 0.078 0.000 0.851 178 R CB 0.728 31.074 30.300 0.078 0.000 1.168 178 R HN 0.607 nan 8.270 nan 0.000 0.472 179 L N 6.453 127.725 121.223 0.081 0.000 2.455 179 L HA 0.294 4.634 4.340 0.000 0.000 0.272 179 L C -1.550 175.376 176.870 0.093 0.000 1.174 179 L CA -1.666 53.226 54.840 0.087 0.000 0.869 179 L CB 0.546 42.650 42.059 0.076 0.000 1.130 179 L HN 0.512 nan 8.230 nan 0.000 0.474 180 P HA 0.032 nan 4.420 nan 0.000 0.275 180 P C -1.318 176.052 177.300 0.118 0.000 1.228 180 P CA -0.479 62.689 63.100 0.113 0.000 0.786 180 P CB 1.097 32.874 31.700 0.127 0.000 0.927 181 Q N 2.282 122.148 119.800 0.111 0.000 2.333 181 Q HA 0.310 4.650 4.340 0.000 0.000 0.265 181 Q C -1.052 175.034 176.000 0.143 0.000 0.989 181 Q CA -0.942 54.933 55.803 0.121 0.000 0.842 181 Q CB 0.679 29.465 28.738 0.081 0.000 1.262 181 Q HN 0.382 nan 8.270 nan 0.000 0.451 182 F N 4.877 124.851 119.950 0.039 0.000 2.543 182 F HA 0.332 4.859 4.527 0.000 0.000 0.375 182 F C -1.303 174.510 175.800 0.022 0.000 1.075 182 F CA 0.112 58.132 58.000 0.033 0.000 1.225 182 F CB 0.549 39.567 39.000 0.030 0.000 1.099 182 F HN 0.238 nan 8.300 nan 0.000 0.561 183 V N 6.762 126.242 119.914 -0.723 0.000 2.623 183 V HA 0.341 4.461 4.120 0.000 0.000 0.304 183 V C -0.804 174.818 176.094 -0.787 0.000 1.054 183 V CA -0.744 61.184 62.300 -0.620 0.000 0.882 183 V CB 1.637 33.304 31.823 -0.260 0.000 1.002 183 V HN 0.829 nan 8.190 nan 0.000 0.424 184 Q N 3.045 122.448 119.800 -0.661 0.000 2.433 184 Q HA 0.532 4.872 4.340 0.000 0.000 0.279 184 Q C -0.679 175.199 176.000 -0.204 0.000 1.105 184 Q CA -0.877 54.681 55.803 -0.408 0.000 0.815 184 Q CB 2.209 30.772 28.738 -0.292 0.000 1.403 184 Q HN 0.599 nan 8.270 nan 0.000 0.435 185 N N 1.080 119.697 118.700 -0.138 0.000 2.497 185 N HA -0.039 4.701 4.740 0.000 0.000 0.268 185 N C 0.382 175.851 175.510 -0.068 0.000 1.171 185 N CA 0.211 53.202 53.050 -0.097 0.000 0.948 185 N CB 1.050 39.486 38.487 -0.085 0.000 1.069 185 N HN 0.814 nan 8.380 nan 0.000 0.460 186 K N 2.502 122.865 120.400 -0.061 0.000 2.283 186 K HA -0.034 4.286 4.320 0.000 0.000 0.202 186 K C 0.226 176.799 176.600 -0.046 0.000 1.048 186 K CA 1.232 57.492 56.287 -0.045 0.000 0.948 186 K CB 0.369 32.842 32.500 -0.045 0.000 0.742 186 K HN 0.399 nan 8.250 nan 0.000 0.458 187 D N 0.629 120.998 120.400 -0.052 0.000 2.388 187 D HA -0.027 4.613 4.640 0.000 0.000 0.208 187 D C 0.797 177.083 176.300 -0.024 0.000 1.035 187 D CA 1.314 55.282 54.000 -0.054 0.000 0.875 187 D CB 0.848 41.607 40.800 -0.069 0.000 0.984 187 D HN 0.461 nan 8.370 nan 0.000 0.508 188 T N -1.222 113.319 114.554 -0.021 0.000 3.296 188 T HA 0.049 4.399 4.350 0.000 0.000 0.285 188 T C 0.876 175.574 174.700 -0.002 0.000 1.014 188 T CA -0.484 61.613 62.100 -0.004 0.000 0.920 188 T CB -0.635 68.230 68.868 -0.005 0.000 1.143 188 T HN -0.070 nan 8.240 nan 0.000 0.522 189 N N 1.238 119.938 118.700 -0.001 0.000 2.520 189 N HA -0.077 4.663 4.740 0.000 0.000 0.185 189 N C 0.827 176.363 175.510 0.043 0.000 1.068 189 N CA 0.321 53.380 53.050 0.015 0.000 0.911 189 N CB -0.059 38.447 38.487 0.032 0.000 0.961 189 N HN 0.425 nan 8.380 nan 0.000 0.446 190 R N 0.170 120.693 120.500 0.038 0.000 2.928 190 R HA 0.272 4.612 4.340 0.000 0.000 0.248 190 R C -1.494 174.828 176.300 0.037 0.000 1.796 190 R CA -0.578 55.548 56.100 0.044 0.000 1.477 190 R CB -0.003 30.322 30.300 0.042 0.000 1.484 190 R HN 0.047 nan 8.270 nan 0.000 0.623 191 I N 3.937 124.534 120.570 0.045 0.000 2.533 191 I HA 0.067 4.237 4.170 0.000 0.000 0.284 191 I C 0.705 176.830 176.117 0.014 0.000 1.109 191 I CA 0.497 61.819 61.300 0.037 0.000 1.412 191 I CB 0.566 38.602 38.000 0.060 0.000 1.396 191 I HN 0.304 nan 8.210 nan 0.000 0.543 192 M N 4.214 123.813 119.600 -0.002 0.000 2.283 192 M HA 0.212 4.692 4.480 0.000 0.000 0.314 192 M C 0.180 176.453 176.300 -0.045 0.000 1.153 192 M CA -0.533 54.754 55.300 -0.021 0.000 1.084 192 M CB 0.399 32.987 32.600 -0.020 0.000 1.468 192 M HN 0.493 nan 8.290 nan 0.000 0.474 193 D N 1.257 121.627 120.400 -0.049 0.000 2.389 193 D HA 0.091 4.731 4.640 0.000 0.000 0.247 193 D C 0.868 177.146 176.300 -0.037 0.000 1.128 193 D CA -0.024 53.945 54.000 -0.052 0.000 0.884 193 D CB 0.980 41.768 40.800 -0.019 0.000 1.194 193 D HN 0.510 nan 8.370 nan 0.000 0.441 194 L N 3.707 124.912 121.223 -0.030 0.000 2.201 194 L HA -0.139 4.201 4.340 0.000 0.000 0.212 194 L C 2.088 178.966 176.870 0.013 0.000 1.105 194 L CA 0.579 55.405 54.840 -0.022 0.000 0.775 194 L CB -0.332 41.712 42.059 -0.024 0.000 0.913 194 L HN 0.469 nan 8.230 nan 0.000 0.440 195 F N 0.800 120.707 119.950 -0.071 0.000 2.179 195 F HA -0.040 4.487 4.527 0.000 0.000 0.292 195 F C 1.005 176.776 175.800 -0.049 0.000 1.089 195 F CA 0.786 58.753 58.000 -0.056 0.000 1.295 195 F CB 0.208 39.178 39.000 -0.050 0.000 1.041 195 F HN -0.030 nan 8.300 nan 0.000 0.487 196 D N 0.302 120.611 120.400 -0.152 0.000 2.438 196 D HA 0.294 4.934 4.640 0.000 0.000 0.257 196 D C -2.270 173.965 176.300 -0.107 0.000 1.148 196 D CA -2.730 51.139 54.000 -0.218 0.000 0.902 196 D CB 1.276 42.032 40.800 -0.073 0.000 1.062 196 D HN -0.062 nan 8.370 nan 0.000 0.518 197 P HA -0.111 nan 4.420 nan 0.000 0.226 197 P C 1.183 178.452 177.300 -0.052 0.000 1.146 197 P CA 1.174 64.225 63.100 -0.081 0.000 0.773 197 P CB 0.163 31.806 31.700 -0.095 0.000 0.772 198 T N -4.931 109.591 114.554 -0.053 0.000 3.067 198 T HA 0.029 4.379 4.350 0.000 0.000 0.261 198 T C 0.769 175.459 174.700 -0.017 0.000 1.110 198 T CA 0.283 62.365 62.100 -0.029 0.000 1.113 198 T CB -0.168 68.683 68.868 -0.030 0.000 0.917 198 T HN 0.011 nan 8.240 nan 0.000 0.499 199 K N 1.723 122.113 120.400 -0.017 0.000 2.156 199 K HA 0.420 4.740 4.320 0.000 0.000 0.254 199 K C -0.217 176.377 176.600 -0.011 0.000 0.950 199 K CA -1.002 55.282 56.287 -0.005 0.000 0.849 199 K CB 1.328 33.833 32.500 0.007 0.000 1.100 199 K HN 0.355 nan 8.250 nan 0.000 0.434 200 K N 3.026 123.423 120.400 -0.006 0.000 2.126 200 K HA 0.153 4.473 4.320 0.000 0.000 0.257 200 K C -0.050 176.522 176.600 -0.046 0.000 1.007 200 K CA -0.543 55.737 56.287 -0.011 0.000 0.928 200 K CB 0.944 33.451 32.500 0.013 0.000 1.013 200 K HN 0.503 nan 8.250 nan 0.000 0.473 201 M N 2.646 122.193 119.600 -0.089 0.000 2.246 201 M HA 0.053 4.533 4.480 0.000 0.000 0.350 201 M C -1.157 174.944 176.300 -0.332 0.000 1.406 201 M CA 0.678 55.831 55.300 -0.245 0.000 1.089 201 M CB 0.381 32.796 32.600 -0.308 0.000 1.782 201 M HN 0.825 nan 8.290 nan 0.000 0.457 202 S N 3.841 119.358 115.700 -0.305 0.000 2.570 202 S HA 0.389 4.859 4.470 0.000 0.000 0.286 202 S C 0.278 174.863 174.600 -0.026 0.000 1.099 202 S CA -1.025 57.112 58.200 -0.104 0.000 0.913 202 S CB 2.310 65.516 63.200 0.010 0.000 1.085 202 S HN 0.706 nan 8.310 nan 0.000 0.480 203 K N 1.210 121.733 120.400 0.207 0.000 2.103 203 K HA -0.083 4.237 4.320 0.000 0.000 0.204 203 K C 2.263 178.968 176.600 0.175 0.000 1.052 203 K CA 1.539 57.993 56.287 0.280 0.000 0.945 203 K CB -0.250 32.402 32.500 0.252 0.000 0.722 203 K HN 0.688 nan 8.250 nan 0.000 0.443 204 S N 0.969 116.738 115.700 0.116 0.000 2.382 204 S HA -0.103 4.367 4.470 0.000 0.000 0.228 204 S C 1.242 175.882 174.600 0.066 0.000 1.027 204 S CA 0.427 58.676 58.200 0.082 0.000 0.991 204 S CB -0.375 62.865 63.200 0.068 0.000 0.823 204 S HN 0.141 nan 8.310 nan 0.000 0.469 205 S N 1.583 117.314 115.700 0.051 0.000 2.810 205 S HA 0.001 4.471 4.470 0.000 0.000 0.329 205 S C 0.954 175.577 174.600 0.039 0.000 1.231 205 S CA -0.077 58.142 58.200 0.031 0.000 1.042 205 S CB 0.487 63.687 63.200 0.000 0.000 0.756 205 S HN 0.505 nan 8.310 nan 0.000 0.504 206 K N 4.162 124.574 120.400 0.020 0.000 2.228 206 K HA 0.077 4.397 4.320 0.000 0.000 0.202 206 K C 0.588 177.176 176.600 -0.020 0.000 1.051 206 K CA 0.768 57.061 56.287 0.009 0.000 0.960 206 K CB -0.108 32.392 32.500 -0.001 0.000 0.743 206 K HN 0.627 nan 8.250 nan 0.000 0.458 207 N N 1.435 120.101 118.700 -0.056 0.000 2.663 207 N HA 0.014 4.754 4.740 0.000 0.000 0.250 207 N C -0.074 175.383 175.510 -0.088 0.000 1.129 207 N CA 0.239 53.207 53.050 -0.137 0.000 0.995 207 N CB 0.324 38.636 38.487 -0.292 0.000 1.324 207 N HN 0.143 nan 8.380 nan 0.000 0.512 208 Q N 0.919 120.701 119.800 -0.030 0.000 2.515 208 Q HA -0.082 4.258 4.340 0.000 0.000 0.215 208 Q C 0.543 176.514 176.000 -0.048 0.000 0.983 208 Q CA 0.681 56.498 55.803 0.023 0.000 0.905 208 Q CB 0.076 28.903 28.738 0.148 0.000 0.961 208 Q HN 0.618 nan 8.270 nan 0.000 0.503 209 N N -0.331 118.322 118.700 -0.078 0.000 2.457 209 N HA -0.057 4.683 4.740 0.000 0.000 0.180 209 N C 1.509 176.997 175.510 -0.037 0.000 1.050 209 N CA 0.999 54.013 53.050 -0.061 0.000 0.906 209 N CB 0.121 38.563 38.487 -0.074 0.000 0.968 209 N HN 0.274 nan 8.380 nan 0.000 0.445 210 G N -0.055 108.728 108.800 -0.029 0.000 2.985 210 G HA2 0.151 4.111 3.960 0.000 0.000 0.209 210 G HA3 0.151 4.111 3.960 0.000 0.000 0.209 210 G C 0.241 175.070 174.900 -0.117 0.000 1.165 210 G CA 0.070 45.176 45.100 0.010 0.000 0.776 210 G HN 0.034 nan 8.290 nan 0.000 0.541 211 V N 1.838 121.611 119.914 -0.235 0.000 2.378 211 V HA 0.370 4.490 4.120 0.000 0.000 0.288 211 V C -0.367 175.388 176.094 -0.564 0.000 1.016 211 V CA -0.814 61.222 62.300 -0.440 0.000 0.840 211 V CB 1.743 33.198 31.823 -0.614 0.000 0.994 211 V HN 0.127 nan 8.190 nan 0.000 0.431 212 I N 6.007 126.367 120.570 -0.351 0.000 2.308 212 I HA 0.285 4.455 4.170 0.000 0.000 0.293 212 I C -0.462 175.541 176.117 -0.190 0.000 1.078 212 I CA -0.202 60.961 61.300 -0.228 0.000 1.292 212 I CB 0.186 38.133 38.000 -0.089 0.000 1.423 212 I HN 0.485 nan 8.210 nan 0.000 0.493 213 Y N 5.346 125.679 120.300 0.056 0.000 2.304 213 Y HA 0.112 4.662 4.550 0.000 0.000 0.327 213 Y C 0.929 176.846 175.900 0.029 0.000 1.209 213 Y CA -0.717 57.425 58.100 0.071 0.000 1.299 213 Y CB 0.570 39.060 38.460 0.050 0.000 1.249 213 Y HN 0.410 nan 8.280 nan 0.000 0.519 214 L N 1.540 122.871 121.223 0.181 0.000 2.353 214 L HA -0.166 4.174 4.340 0.000 0.000 0.220 214 L C 1.304 178.201 176.870 0.045 0.000 1.133 214 L CA 1.561 56.437 54.840 0.059 0.000 0.798 214 L CB -0.911 41.163 42.059 0.026 0.000 0.922 214 L HN 0.765 nan 8.230 nan 0.000 0.445 215 D N -3.381 117.070 120.400 0.086 0.000 2.363 215 D HA 0.009 4.649 4.640 0.000 0.000 0.214 215 D C 0.079 176.418 176.300 0.065 0.000 1.093 215 D CA -0.289 53.740 54.000 0.048 0.000 0.837 215 D CB -0.343 40.469 40.800 0.020 0.000 0.948 215 D HN 0.018 nan 8.370 nan 0.000 0.507 216 D N 2.967 123.432 120.400 0.109 0.000 2.401 216 D HA 0.106 4.746 4.640 0.000 0.000 0.254 216 D C -1.847 174.483 176.300 0.049 0.000 1.192 216 D CA -1.125 52.937 54.000 0.103 0.000 0.885 216 D CB 1.091 41.966 40.800 0.126 0.000 1.147 216 D HN 0.198 nan 8.370 nan 0.000 0.478 217 P HA -0.016 nan 4.420 nan 0.000 0.272 217 P C 0.984 178.293 177.300 0.016 0.000 1.240 217 P CA -0.557 62.555 63.100 0.020 0.000 0.791 217 P CB 1.280 32.991 31.700 0.018 0.000 0.978 218 K N 1.829 122.234 120.400 0.008 0.000 2.030 218 K HA -0.243 4.077 4.320 0.000 0.000 0.222 218 K C 1.695 178.299 176.600 0.007 0.000 1.056 218 K CA 2.340 58.629 56.287 0.005 0.000 0.957 218 K CB -0.845 31.656 32.500 0.003 0.000 0.727 218 K HN 0.406 nan 8.250 nan 0.000 0.452 219 E N 0.028 120.234 120.200 0.009 0.000 2.209 219 E HA -0.118 4.232 4.350 0.000 0.000 0.196 219 E C 1.965 178.572 176.600 0.012 0.000 0.993 219 E CA 0.964 57.370 56.400 0.010 0.000 0.819 219 E CB -0.072 29.633 29.700 0.009 0.000 0.745 219 E HN 0.132 nan 8.360 nan 0.000 0.477 220 V N 0.218 120.142 119.914 0.017 0.000 2.323 220 V HA -0.171 3.949 4.120 0.000 0.000 0.244 220 V C 2.234 178.337 176.094 0.016 0.000 1.041 220 V CA 1.454 63.767 62.300 0.022 0.000 1.025 220 V CB -0.358 31.489 31.823 0.040 0.000 0.656 220 V HN 0.316 nan 8.190 nan 0.000 0.451 221 V N -0.302 119.619 119.914 0.012 0.000 2.427 221 V HA -0.158 3.962 4.120 0.000 0.000 0.248 221 V C 2.270 178.363 176.094 -0.002 0.000 1.051 221 V CA 2.173 64.474 62.300 0.000 0.000 1.048 221 V CB 0.036 31.857 31.823 -0.003 0.000 0.666 221 V HN 0.305 nan 8.190 nan 0.000 0.456 222 V N 0.754 120.670 119.914 0.003 0.000 2.287 222 V HA -0.297 3.823 4.120 0.000 0.000 0.248 222 V C 2.614 178.710 176.094 0.005 0.000 1.053 222 V CA 2.791 65.093 62.300 0.004 0.000 1.027 222 V CB -0.898 30.929 31.823 0.007 0.000 0.646 222 V HN 0.705 nan 8.190 nan 0.000 0.447 223 K N 0.023 120.426 120.400 0.006 0.000 2.097 223 K HA -0.208 4.112 4.320 0.000 0.000 0.206 223 K C 2.215 178.819 176.600 0.006 0.000 1.049 223 K CA 1.550 57.841 56.287 0.007 0.000 0.933 223 K CB -0.102 32.403 32.500 0.008 0.000 0.717 223 K HN 0.399 nan 8.250 nan 0.000 0.442 224 K N 0.068 120.468 120.400 0.000 0.000 2.057 224 K HA -0.103 4.217 4.320 0.000 0.000 0.206 224 K C 2.019 178.617 176.600 -0.004 0.000 1.050 224 K CA 1.262 57.546 56.287 -0.004 0.000 0.935 224 K CB -0.080 32.407 32.500 -0.022 0.000 0.715 224 K HN 0.072 nan 8.250 nan 0.000 0.439 225 I N 1.029 121.593 120.570 -0.010 0.000 2.252 225 I HA -0.188 3.982 4.170 0.000 0.000 0.245 225 I C 2.319 178.430 176.117 -0.009 0.000 1.102 225 I CA 1.189 62.479 61.300 -0.016 0.000 1.385 225 I CB -0.466 37.523 38.000 -0.019 0.000 1.064 225 I HN 0.074 nan 8.210 nan 0.000 0.414 226 R N 0.646 121.147 120.500 0.001 0.000 2.170 226 R HA -0.203 4.137 4.340 0.000 0.000 0.242 226 R C 1.754 178.062 176.300 0.013 0.000 1.145 226 R CA 1.525 57.630 56.100 0.008 0.000 0.984 226 R CB -0.068 30.240 30.300 0.012 0.000 0.869 226 R HN 0.495 nan 8.270 nan 0.000 0.455 227 Q N -0.426 119.384 119.800 0.017 0.000 2.319 227 Q HA 0.225 4.565 4.340 0.000 0.000 0.202 227 Q C -0.014 176.006 176.000 0.035 0.000 0.896 227 Q CA -0.010 55.813 55.803 0.033 0.000 0.942 227 Q CB 0.906 29.673 28.738 0.048 0.000 1.083 227 Q HN 0.278 nan 8.270 nan 0.000 0.510 228 A N 2.048 124.871 122.820 0.005 0.000 2.566 228 A HA 0.064 4.384 4.320 0.000 0.000 0.245 228 A C 0.631 178.184 177.584 -0.051 0.000 1.056 228 A CA 0.281 52.305 52.037 -0.022 0.000 0.757 228 A CB -0.093 18.873 19.000 -0.056 0.000 0.979 228 A HN 0.294 nan 8.150 nan 0.000 0.508 229 T N 1.341 115.845 114.554 -0.083 0.000 2.919 229 T HA 0.482 4.832 4.350 0.000 0.000 0.302 229 T C 0.757 175.367 174.700 -0.150 0.000 1.031 229 T CA 0.286 62.308 62.100 -0.129 0.000 1.127 229 T CB 0.713 69.436 68.868 -0.240 0.000 0.952 229 T HN 1.131 nan 8.240 nan 0.000 0.540 230 T N 1.338 115.810 114.554 -0.137 0.000 1.594 230 T HA 0.628 4.978 4.350 0.000 0.000 0.179 230 T C -0.493 174.120 174.700 -0.145 0.000 0.686 230 T CA 0.323 62.309 62.100 -0.190 0.000 1.183 230 T CB 0.105 68.826 68.868 -0.245 0.000 3.378 230 T HN 0.842 nan 8.240 nan 0.000 0.412 231 D N -0.352 120.003 120.400 -0.075 0.000 3.103 231 D HA 0.446 5.086 4.640 0.000 0.000 0.337 231 D C -0.045 176.147 176.300 -0.180 0.000 1.356 231 D CA -0.034 53.835 54.000 -0.217 0.000 0.951 231 D CB 0.352 40.932 40.800 -0.366 0.000 1.438 231 D HN 0.555 nan 8.370 nan 0.000 0.562 232 S N -1.699 113.697 115.700 -0.506 0.000 2.780 232 S HA 0.218 4.688 4.470 0.000 0.000 0.248 232 S C 0.406 174.852 174.600 -0.256 0.000 1.036 232 S CA -0.583 57.423 58.200 -0.324 0.000 1.061 232 S CB -0.476 62.560 63.200 -0.273 0.000 1.037 232 S HN 0.306 nan 8.310 nan 0.000 0.584 233 F N 2.464 122.450 119.950 0.059 0.000 2.407 233 F HA 0.324 4.851 4.527 0.000 0.000 0.299 233 F C 1.582 177.370 175.800 -0.019 0.000 1.097 233 F CA -0.220 57.798 58.000 0.031 0.000 1.422 233 F CB -0.911 38.126 39.000 0.062 0.000 1.067 233 F HN 0.298 nan 8.300 nan 0.000 0.539 234 N N 1.069 119.789 118.700 0.033 0.000 2.758 234 N HA -0.238 4.502 4.740 0.000 0.000 0.248 234 N C -0.865 174.648 175.510 0.006 0.000 1.076 234 N CA 0.455 53.331 53.050 -0.291 0.000 0.696 234 N CB -1.149 37.192 38.487 -0.242 0.000 0.979 234 N HN 0.383 nan 8.380 nan 0.000 0.550 235 K N 0.879 121.451 120.400 0.287 0.000 2.545 235 K HA 0.404 4.724 4.320 0.000 0.000 0.252 235 K C -0.051 176.717 176.600 0.281 0.000 0.948 235 K CA -0.556 55.873 56.287 0.236 0.000 0.827 235 K CB 1.289 33.889 32.500 0.167 0.000 1.128 235 K HN 0.138 nan 8.250 nan 0.000 0.429 236 I N 5.449 126.146 120.570 0.212 0.000 2.308 236 I HA 0.242 4.412 4.170 0.000 0.000 0.293 236 I C 0.179 176.276 176.117 -0.033 0.000 1.078 236 I CA -0.074 61.260 61.300 0.056 0.000 1.292 236 I CB 0.064 38.079 38.000 0.025 0.000 1.423 236 I HN 0.549 nan 8.210 nan 0.000 0.493 237 R N 4.305 124.732 120.500 -0.121 0.000 2.712 237 R HA 0.417 4.758 4.340 0.000 0.000 0.272 237 R C -1.612 174.561 176.300 -0.213 0.000 1.032 237 R CA -0.934 55.068 56.100 -0.163 0.000 0.874 237 R CB 0.852 31.145 30.300 -0.011 0.000 1.256 237 R HN 0.098 nan 8.270 nan 0.000 0.468 238 F N 1.210 121.177 119.950 0.028 0.000 2.494 238 F HA 0.450 4.977 4.527 -0.000 0.000 0.351 238 F C 0.472 176.277 175.800 0.009 0.000 1.205 238 F CA 0.183 58.191 58.000 0.013 0.000 1.125 238 F CB 1.330 40.340 39.000 0.017 0.000 1.268 238 F HN 0.726 nan 8.300 nan 0.000 0.593 239 A N 1.958 124.860 122.820 0.136 0.000 3.307 239 A HA 0.326 4.646 4.320 0.000 0.000 0.289 239 A C 1.022 178.647 177.584 0.068 0.000 1.138 239 A CA -0.126 51.961 52.037 0.083 0.000 0.860 239 A CB -0.098 18.927 19.000 0.041 0.000 1.318 239 A HN 0.670 nan 8.150 nan 0.000 0.551 240 S N 1.115 116.862 115.700 0.077 0.000 2.370 240 S HA -0.204 4.266 4.470 0.000 0.000 0.226 240 S C 1.822 176.445 174.600 0.039 0.000 1.033 240 S CA 1.478 59.711 58.200 0.055 0.000 1.011 240 S CB -0.206 63.026 63.200 0.054 0.000 0.852 240 S HN 0.488 nan 8.310 nan 0.000 0.457 241 K N 1.275 121.696 120.400 0.034 0.000 2.025 241 K HA -0.039 4.281 4.320 0.000 0.000 0.207 241 K C 2.595 179.219 176.600 0.040 0.000 1.049 241 K CA 1.954 58.258 56.287 0.028 0.000 0.933 241 K CB -1.088 31.423 32.500 0.017 0.000 0.714 241 K HN 0.806 nan 8.250 nan 0.000 0.438 242 T N -1.871 112.710 114.554 0.046 0.000 3.051 242 T HA 0.078 4.428 4.350 0.000 0.000 0.255 242 T C 0.919 175.743 174.700 0.207 0.000 1.085 242 T CA 0.143 62.297 62.100 0.090 0.000 1.109 242 T CB 0.230 69.086 68.868 -0.020 0.000 0.921 242 T HN 0.085 nan 8.240 nan 0.000 0.488 243 Q N 1.359 121.242 119.800 0.138 0.000 3.230 243 Q HA 0.251 4.591 4.340 0.000 0.000 0.303 243 Q C -2.151 173.865 176.000 0.027 0.000 0.884 243 Q CA -1.937 53.941 55.803 0.126 0.000 0.859 243 Q CB 2.049 30.878 28.738 0.151 0.000 1.432 243 Q HN 0.253 nan 8.270 nan 0.000 0.403 244 P HA -0.216 nan 4.420 nan 0.000 0.215 244 P C 1.272 178.539 177.300 -0.055 0.000 1.153 244 P CA 1.604 64.694 63.100 -0.017 0.000 0.853 244 P CB 0.290 31.976 31.700 -0.023 0.000 0.788 245 G N 0.917 109.662 108.800 -0.091 0.000 2.514 245 G HA2 -0.276 3.684 3.960 0.000 0.000 0.217 245 G HA3 -0.276 3.684 3.960 0.000 0.000 0.217 245 G C 1.836 176.628 174.900 -0.180 0.000 1.198 245 G CA 1.946 46.964 45.100 -0.138 0.000 0.780 245 G HN 0.350 nan 8.290 nan 0.000 0.565 246 V N -0.734 119.033 119.914 -0.244 0.000 2.548 246 V HA -0.079 4.041 4.120 0.000 0.000 0.249 246 V C 2.601 178.558 176.094 -0.228 0.000 1.055 246 V CA 2.821 64.921 62.300 -0.333 0.000 1.065 246 V CB -1.052 30.470 31.823 -0.502 0.000 0.681 246 V HN 0.298 nan 8.190 nan 0.000 0.462 247 T N 1.480 115.957 114.554 -0.127 0.000 2.746 247 T HA -0.179 4.171 4.350 0.000 0.000 0.267 247 T C 1.833 176.540 174.700 0.011 0.000 1.039 247 T CA 2.336 64.413 62.100 -0.038 0.000 1.142 247 T CB -0.608 68.293 68.868 0.055 0.000 0.866 247 T HN 0.695 nan 8.240 nan 0.000 0.444 248 N N 0.890 119.579 118.700 -0.017 0.000 2.084 248 N HA -0.022 4.718 4.740 0.000 0.000 0.190 248 N C 1.862 177.359 175.510 -0.021 0.000 1.030 248 N CA 1.383 54.430 53.050 -0.004 0.000 0.849 248 N CB -0.292 38.179 38.487 -0.027 0.000 1.012 248 N HN 0.317 nan 8.380 nan 0.000 0.423 249 M N -0.690 118.860 119.600 -0.083 0.000 2.213 249 M HA -0.124 4.356 4.480 0.000 0.000 0.263 249 M C 1.560 177.805 176.300 -0.092 0.000 1.062 249 M CA 0.826 56.064 55.300 -0.102 0.000 1.105 249 M CB -0.167 32.330 32.600 -0.171 0.000 1.385 249 M HN 0.253 nan 8.290 nan 0.000 0.417 250 L N 0.098 121.251 121.223 -0.115 0.000 2.044 250 L HA -0.127 4.213 4.340 0.000 0.000 0.205 250 L C 2.790 179.743 176.870 0.138 0.000 1.075 250 L CA 2.233 57.007 54.840 -0.109 0.000 0.747 250 L CB -1.083 40.741 42.059 -0.392 0.000 0.903 250 L HN 0.356 nan 8.230 nan 0.000 0.435 251 T N -1.840 112.859 114.554 0.241 0.000 2.915 251 T HA -0.111 4.239 4.350 0.000 0.000 0.269 251 T C 1.951 176.727 174.700 0.127 0.000 1.071 251 T CA 0.951 63.203 62.100 0.253 0.000 1.132 251 T CB -0.157 68.824 68.868 0.189 0.000 0.878 251 T HN 0.129 nan 8.240 nan 0.000 0.479 252 I N 1.305 121.922 120.570 0.079 0.000 2.193 252 I HA -0.012 4.158 4.170 0.000 0.000 0.240 252 I C 2.538 178.692 176.117 0.062 0.000 1.084 252 I CA 0.702 62.037 61.300 0.058 0.000 1.365 252 I CB -1.449 36.568 38.000 0.028 0.000 1.064 252 I HN 0.315 nan 8.210 nan 0.000 0.410 253 L N 1.537 122.790 121.223 0.050 0.000 1.971 253 L HA -0.271 4.069 4.340 0.000 0.000 0.215 253 L C 2.526 179.444 176.870 0.080 0.000 1.072 253 L CA 2.140 57.013 54.840 0.055 0.000 0.758 253 L CB -0.953 41.135 42.059 0.048 0.000 0.889 253 L HN 0.313 nan 8.230 nan 0.000 0.433 254 K N -0.532 119.939 120.400 0.119 0.000 2.074 254 K HA -0.204 4.116 4.320 0.000 0.000 0.209 254 K C 1.999 178.648 176.600 0.082 0.000 1.048 254 K CA 1.704 58.065 56.287 0.123 0.000 0.926 254 K CB -0.100 32.516 32.500 0.194 0.000 0.713 254 K HN 0.458 nan 8.250 nan 0.000 0.444 255 A N 1.323 124.190 122.820 0.078 0.000 1.902 255 A HA -0.135 4.185 4.320 0.000 0.000 0.217 255 A C 2.130 179.757 177.584 0.073 0.000 1.181 255 A CA 1.400 53.475 52.037 0.063 0.000 0.623 255 A CB -0.616 18.423 19.000 0.065 0.000 0.818 255 A HN 0.342 nan 8.150 nan 0.000 0.443 256 L N -0.512 120.756 121.223 0.075 0.000 2.131 256 L HA -0.130 4.210 4.340 0.000 0.000 0.210 256 L C 2.173 179.070 176.870 0.045 0.000 1.092 256 L CA 0.718 55.598 54.840 0.066 0.000 0.759 256 L CB -0.519 41.566 42.059 0.044 0.000 0.903 256 L HN 0.367 nan 8.230 nan 0.000 0.435 257 L N -0.290 120.956 121.223 0.038 0.000 2.549 257 L HA -0.173 4.167 4.340 0.000 0.000 0.230 257 L C 2.158 179.041 176.870 0.021 0.000 1.162 257 L CA 0.912 55.765 54.840 0.022 0.000 0.834 257 L CB -0.439 41.630 42.059 0.017 0.000 0.947 257 L HN 0.270 nan 8.230 nan 0.000 0.452 258 K N -0.080 120.339 120.400 0.032 0.000 2.305 258 K HA -0.010 4.310 4.320 0.000 0.000 0.199 258 K C 0.493 177.110 176.600 0.028 0.000 1.047 258 K CA 0.204 56.506 56.287 0.026 0.000 0.976 258 K CB 0.150 32.666 32.500 0.026 0.000 0.765 258 K HN 0.172 nan 8.250 nan 0.000 0.474 259 E N 0.730 120.954 120.200 0.039 0.000 2.373 259 E HA 0.012 4.362 4.350 0.000 0.000 0.267 259 E C -1.899 174.712 176.600 0.019 0.000 1.032 259 E CA -1.734 54.689 56.400 0.039 0.000 0.889 259 E CB 0.980 30.709 29.700 0.049 0.000 0.984 259 E HN -0.147 nan 8.360 nan 0.000 0.425 260 P HA -0.242 nan 4.420 nan 0.000 0.217 260 P C 1.258 178.559 177.300 0.002 0.000 1.151 260 P CA 0.714 63.819 63.100 0.007 0.000 0.849 260 P CB 0.180 31.884 31.700 0.007 0.000 0.787 261 V N -0.219 119.695 119.914 0.000 0.000 2.594 261 V HA -0.147 3.973 4.120 0.000 0.000 0.253 261 V C 1.138 177.228 176.094 -0.007 0.000 1.069 261 V CA 1.890 64.186 62.300 -0.006 0.000 1.082 261 V CB -0.911 30.904 31.823 -0.013 0.000 0.680 261 V HN 0.115 nan 8.190 nan 0.000 0.469 262 N N 0.034 118.732 118.700 -0.004 0.000 2.295 262 N HA 0.038 4.778 4.740 0.000 0.000 0.221 262 N C 1.347 176.852 175.510 -0.009 0.000 1.129 262 N CA 0.175 53.221 53.050 -0.007 0.000 0.836 262 N CB 0.643 39.128 38.487 -0.003 0.000 1.040 262 N HN 0.537 nan 8.380 nan 0.000 0.494 263 Q N 0.996 120.792 119.800 -0.007 0.000 2.045 263 Q HA -0.092 4.248 4.340 0.000 0.000 0.206 263 Q C 1.591 177.583 176.000 -0.013 0.000 0.991 263 Q CA 1.868 57.667 55.803 -0.008 0.000 0.851 263 Q CB -0.321 28.414 28.738 -0.005 0.000 0.911 263 Q HN 0.178 nan 8.270 nan 0.000 0.418 264 S N 0.203 115.895 115.700 -0.013 0.000 2.359 264 S HA -0.187 4.283 4.470 0.000 0.000 0.223 264 S C 1.886 176.470 174.600 -0.026 0.000 1.039 264 S CA 1.437 59.628 58.200 -0.014 0.000 1.042 264 S CB -0.612 62.583 63.200 -0.010 0.000 0.915 264 S HN 0.413 nan 8.310 nan 0.000 0.439 265 L N 1.070 122.274 121.223 -0.032 0.000 2.013 265 L HA -0.193 4.147 4.340 0.000 0.000 0.212 265 L C 2.684 179.504 176.870 -0.084 0.000 1.073 265 L CA 1.543 56.348 54.840 -0.058 0.000 0.753 265 L CB -1.121 40.910 42.059 -0.046 0.000 0.890 265 L HN 0.390 nan 8.230 nan 0.000 0.432 266 T N -0.521 114.000 114.554 -0.054 0.000 2.665 266 T HA -0.189 4.161 4.350 0.000 0.000 0.268 266 T C 1.612 176.278 174.700 -0.056 0.000 1.035 266 T CA 1.637 63.706 62.100 -0.052 0.000 1.151 266 T CB -0.370 68.484 68.868 -0.024 0.000 0.862 266 T HN 0.358 nan 8.240 nan 0.000 0.438 267 N N 1.163 119.839 118.700 -0.039 0.000 2.223 267 N HA -0.073 4.667 4.740 0.000 0.000 0.185 267 N C 2.087 177.577 175.510 -0.033 0.000 1.016 267 N CA 0.853 53.887 53.050 -0.027 0.000 0.863 267 N CB -0.273 38.206 38.487 -0.014 0.000 0.983 267 N HN 0.491 nan 8.380 nan 0.000 0.429 268 Q N 0.592 120.357 119.800 -0.059 0.000 2.016 268 Q HA 0.033 4.373 4.340 0.000 0.000 0.200 268 Q C 2.292 178.210 176.000 -0.137 0.000 0.978 268 Q CA 0.828 56.596 55.803 -0.060 0.000 0.833 268 Q CB -0.210 28.481 28.738 -0.077 0.000 0.895 268 Q HN 0.426 nan 8.270 nan 0.000 0.427 269 L N -0.480 120.526 121.223 -0.362 0.000 2.240 269 L HA 0.084 4.424 4.340 0.000 0.000 0.211 269 L C 1.252 178.001 176.870 -0.202 0.000 1.106 269 L CA 0.597 55.026 54.840 -0.685 0.000 0.793 269 L CB -0.691 40.928 42.059 -0.733 0.000 0.927 269 L HN 0.286 nan 8.230 nan 0.000 0.446 270 G N 1.417 110.162 108.800 -0.092 0.000 2.760 270 G HA2 -0.306 3.654 3.960 0.000 0.000 0.246 270 G HA3 -0.306 3.654 3.960 0.000 0.000 0.246 270 G C 0.211 175.110 174.900 -0.003 0.000 1.359 270 G CA 0.092 45.184 45.100 -0.013 0.000 0.861 270 G HN 0.550 nan 8.290 nan 0.000 0.541 271 N N -0.684 118.031 118.700 0.024 0.000 2.398 271 N HA 0.111 4.851 4.740 0.000 0.000 0.188 271 N C 0.018 175.570 175.510 0.069 0.000 1.122 271 N CA 0.468 53.541 53.050 0.038 0.000 0.866 271 N CB 0.536 39.042 38.487 0.032 0.000 0.970 271 N HN 0.477 nan 8.380 nan 0.000 0.462 272 D N 0.924 121.372 120.400 0.080 0.000 2.438 272 D HA 0.196 4.836 4.640 0.000 0.000 0.257 272 D C 0.930 177.317 176.300 0.144 0.000 1.148 272 D CA -0.482 53.589 54.000 0.118 0.000 0.902 272 D CB 1.078 41.936 40.800 0.098 0.000 1.062 272 D HN 0.089 nan 8.370 nan 0.000 0.518 273 L N 1.838 123.174 121.223 0.188 0.000 2.083 273 L HA -0.109 4.231 4.340 0.000 0.000 0.209 273 L C 2.096 179.137 176.870 0.285 0.000 1.083 273 L CA 0.964 55.947 54.840 0.238 0.000 0.752 273 L CB -0.032 42.196 42.059 0.281 0.000 0.899 273 L HN 0.387 nan 8.230 nan 0.000 0.433 274 E N 0.067 120.383 120.200 0.194 0.000 2.153 274 E HA -0.209 4.141 4.350 0.000 0.000 0.194 274 E C 2.252 178.939 176.600 0.145 0.000 0.988 274 E CA 1.116 57.604 56.400 0.146 0.000 0.811 274 E CB -0.050 29.723 29.700 0.123 0.000 0.746 274 E HN 0.519 nan 8.360 nan 0.000 0.466 275 A N 0.488 123.384 122.820 0.126 0.000 1.898 275 A HA -0.160 4.160 4.320 0.000 0.000 0.214 275 A C 1.956 179.562 177.584 0.037 0.000 1.183 275 A CA 0.894 52.977 52.037 0.075 0.000 0.622 275 A CB -0.650 18.390 19.000 0.066 0.000 0.824 275 A HN 0.353 nan 8.150 nan 0.000 0.444 276 Y N -0.382 119.862 120.300 -0.092 0.000 2.097 276 Y HA -0.208 4.342 4.550 0.000 0.000 0.282 276 Y C 1.519 177.237 175.900 -0.303 0.000 1.152 276 Y CA 2.033 59.977 58.100 -0.261 0.000 1.136 276 Y CB -0.341 37.837 38.460 -0.470 0.000 0.975 276 Y HN 0.264 nan 8.280 nan 0.000 0.498 277 F N -0.475 119.570 119.950 0.158 0.000 2.816 277 F HA 0.034 4.561 4.527 -0.000 0.000 0.302 277 F C 2.515 178.318 175.800 0.005 0.000 1.178 277 F CA 0.842 58.890 58.000 0.080 0.000 1.421 277 F CB -0.806 38.273 39.000 0.132 0.000 1.114 277 F HN 0.046 nan 8.300 nan 0.000 0.573 278 S N 0.343 116.092 115.700 0.081 0.000 2.365 278 S HA -0.211 4.259 4.470 0.000 0.000 0.225 278 S C 2.024 176.637 174.600 0.021 0.000 1.039 278 S CA 2.188 60.417 58.200 0.048 0.000 1.033 278 S CB -0.443 62.759 63.200 0.004 0.000 0.887 278 S HN 0.459 nan 8.310 nan 0.000 0.447 279 T N -0.896 113.637 114.554 -0.035 0.000 3.243 279 T HA 0.460 4.810 4.350 0.000 0.000 0.264 279 T C 0.047 174.734 174.700 -0.022 0.000 1.000 279 T CA -0.613 61.464 62.100 -0.039 0.000 0.901 279 T CB 0.079 68.902 68.868 -0.076 0.000 1.083 279 T HN 0.259 nan 8.240 nan 0.000 0.559 280 K N 0.873 121.303 120.400 0.049 0.000 2.331 280 K HA 0.708 5.028 4.320 0.000 0.000 0.238 280 K C -0.230 176.446 176.600 0.127 0.000 1.058 280 K CA -0.964 55.388 56.287 0.108 0.000 0.871 280 K CB 1.777 34.408 32.500 0.218 0.000 1.292 280 K HN 0.266 nan 8.250 nan 0.000 0.470 281 S N -1.047 114.731 115.700 0.130 0.000 2.747 281 S HA 0.277 4.747 4.470 0.000 0.000 0.300 281 S C 0.902 175.616 174.600 0.190 0.000 1.121 281 S CA -0.762 57.482 58.200 0.074 0.000 0.995 281 S CB 0.262 63.472 63.200 0.017 0.000 1.113 281 S HN 0.670 nan 8.310 nan 0.000 0.547 282 Y N -0.217 120.069 120.300 -0.023 0.000 2.333 282 Y HA -0.081 4.469 4.550 0.000 0.000 0.290 282 Y C 2.278 178.148 175.900 -0.050 0.000 1.144 282 Y CA 0.317 58.375 58.100 -0.069 0.000 1.228 282 Y CB -0.022 38.397 38.460 -0.069 0.000 0.985 282 Y HN 0.520 nan 8.280 nan 0.000 0.542 283 L N 0.581 121.892 121.223 0.147 0.000 2.093 283 L HA -0.211 4.129 4.340 0.000 0.000 0.208 283 L C 1.400 178.329 176.870 0.098 0.000 1.085 283 L CA 1.924 56.819 54.840 0.092 0.000 0.755 283 L CB -0.760 41.339 42.059 0.066 0.000 0.904 283 L HN 0.241 nan 8.230 nan 0.000 0.435 284 D N 0.170 120.656 120.400 0.144 0.000 2.097 284 D HA -0.207 4.433 4.640 0.000 0.000 0.195 284 D C 2.196 178.637 176.300 0.236 0.000 0.989 284 D CA 1.271 55.407 54.000 0.227 0.000 0.827 284 D CB -0.216 40.784 40.800 0.332 0.000 0.966 284 D HN 0.301 nan 8.370 nan 0.000 0.456 285 L N 1.608 122.856 121.223 0.041 0.000 1.990 285 L HA -0.205 4.135 4.340 0.000 0.000 0.213 285 L C 1.952 178.752 176.870 -0.118 0.000 1.072 285 L CA 1.902 56.547 54.840 -0.325 0.000 0.755 285 L CB -0.450 41.283 42.059 -0.543 0.000 0.889 285 L HN -0.129 nan 8.230 nan 0.000 0.432 286 K N -0.601 119.763 120.400 -0.060 0.000 2.063 286 K HA -0.163 4.157 4.320 0.000 0.000 0.208 286 K C 1.942 178.548 176.600 0.011 0.000 1.048 286 K CA 1.476 57.744 56.287 -0.032 0.000 0.928 286 K CB -0.333 32.160 32.500 -0.012 0.000 0.713 286 K HN 0.394 nan 8.250 nan 0.000 0.442 287 N N 0.857 119.587 118.700 0.051 0.000 2.120 287 N HA -0.132 4.608 4.740 0.000 0.000 0.188 287 N C 1.692 177.245 175.510 0.071 0.000 1.024 287 N CA 1.404 54.493 53.050 0.064 0.000 0.852 287 N CB -0.328 38.211 38.487 0.087 0.000 1.003 287 N HN 0.196 nan 8.380 nan 0.000 0.424 288 A N 0.954 123.843 122.820 0.114 0.000 1.873 288 A HA -0.075 4.245 4.320 0.000 0.000 0.215 288 A C 2.208 179.827 177.584 0.058 0.000 1.186 288 A CA 0.969 53.075 52.037 0.115 0.000 0.616 288 A CB -0.829 18.323 19.000 0.253 0.000 0.823 288 A HN 0.240 nan 8.150 nan 0.000 0.442 289 L N 0.100 121.342 121.223 0.031 0.000 2.042 289 L HA -0.152 4.188 4.340 0.000 0.000 0.210 289 L C 2.411 179.283 176.870 0.002 0.000 1.076 289 L CA 2.892 57.733 54.840 0.002 0.000 0.749 289 L CB -1.216 40.823 42.059 -0.033 0.000 0.893 289 L HN 0.395 nan 8.230 nan 0.000 0.432 290 T N -0.747 113.810 114.554 0.005 0.000 2.684 290 T HA -0.240 4.110 4.350 0.000 0.000 0.267 290 T C 1.761 176.464 174.700 0.004 0.000 1.036 290 T CA 1.699 63.801 62.100 0.003 0.000 1.148 290 T CB -0.220 68.653 68.868 0.009 0.000 0.863 290 T HN 0.513 nan 8.240 nan 0.000 0.436 291 E N 0.712 120.920 120.200 0.012 0.000 2.077 291 E HA -0.106 4.244 4.350 0.000 0.000 0.193 291 E C 2.415 179.015 176.600 -0.001 0.000 0.989 291 E CA 0.977 57.382 56.400 0.008 0.000 0.800 291 E CB -0.187 29.521 29.700 0.014 0.000 0.746 291 E HN 0.471 nan 8.360 nan 0.000 0.452 292 A N 0.170 122.991 122.820 0.002 0.000 1.898 292 A HA -0.140 4.180 4.320 0.000 0.000 0.216 292 A C 2.348 179.923 177.584 -0.016 0.000 1.181 292 A CA 1.915 53.950 52.037 -0.003 0.000 0.620 292 A CB -0.790 18.214 19.000 0.007 0.000 0.819 292 A HN 0.312 nan 8.150 nan 0.000 0.442 293 T N -0.406 114.138 114.554 -0.017 0.000 2.737 293 T HA -0.095 4.255 4.350 0.000 0.000 0.265 293 T C 1.895 176.570 174.700 -0.042 0.000 1.038 293 T CA 1.501 63.582 62.100 -0.032 0.000 1.144 293 T CB -0.438 68.416 68.868 -0.024 0.000 0.866 293 T HN 0.134 nan 8.240 nan 0.000 0.434 294 V N 2.688 122.586 119.914 -0.027 0.000 2.295 294 V HA -0.196 3.924 4.120 0.000 0.000 0.246 294 V C 2.460 178.534 176.094 -0.032 0.000 1.049 294 V CA 1.557 63.842 62.300 -0.025 0.000 1.024 294 V CB -0.668 31.147 31.823 -0.013 0.000 0.648 294 V HN 0.439 nan 8.190 nan 0.000 0.447 295 N N -0.004 118.679 118.700 -0.029 0.000 2.149 295 N HA -0.140 4.600 4.740 0.000 0.000 0.188 295 N C 1.737 177.218 175.510 -0.049 0.000 1.019 295 N CA 1.216 54.248 53.050 -0.030 0.000 0.857 295 N CB -0.427 38.047 38.487 -0.022 0.000 0.997 295 N HN 0.346 nan 8.380 nan 0.000 0.426 296 L N 0.346 121.526 121.223 -0.070 0.000 2.007 296 L HA -0.043 4.297 4.340 0.000 0.000 0.205 296 L C 1.691 178.475 176.870 -0.144 0.000 1.073 296 L CA 1.225 55.991 54.840 -0.124 0.000 0.744 296 L CB -0.742 41.215 42.059 -0.169 0.000 0.898 296 L HN 0.024 nan 8.230 nan 0.000 0.435 297 L N -0.253 120.896 121.223 -0.124 0.000 2.127 297 L HA -0.187 4.153 4.340 0.000 0.000 0.211 297 L C 2.463 179.291 176.870 -0.069 0.000 1.089 297 L CA 1.154 55.933 54.840 -0.102 0.000 0.757 297 L CB -0.972 41.048 42.059 -0.065 0.000 0.899 297 L HN 0.087 nan 8.230 nan 0.000 0.434 298 V N -0.914 118.967 119.914 -0.054 0.000 2.878 298 V HA -0.080 4.040 4.120 0.000 0.000 0.250 298 V C 2.260 178.331 176.094 -0.039 0.000 1.075 298 V CA 1.022 63.300 62.300 -0.037 0.000 1.096 298 V CB -0.585 31.223 31.823 -0.025 0.000 0.724 298 V HN 0.513 nan 8.190 nan 0.000 0.467 299 N N 1.106 119.776 118.700 -0.049 0.000 2.135 299 N HA -0.136 4.604 4.740 0.000 0.000 0.186 299 N C 1.837 177.318 175.510 -0.047 0.000 1.027 299 N CA 1.454 54.478 53.050 -0.043 0.000 0.849 299 N CB -0.032 38.429 38.487 -0.044 0.000 1.002 299 N HN 0.262 nan 8.380 nan 0.000 0.425 300 I N 1.831 122.357 120.570 -0.072 0.000 2.151 300 I HA -0.270 3.900 4.170 0.000 0.000 0.243 300 I C 2.232 178.318 176.117 -0.051 0.000 1.080 300 I CA 1.389 62.645 61.300 -0.072 0.000 1.339 300 I CB -1.447 36.481 38.000 -0.120 0.000 1.039 300 I HN 0.308 nan 8.210 nan 0.000 0.409 301 Q N -0.285 119.488 119.800 -0.046 0.000 2.224 301 Q HA -0.170 4.170 4.340 0.000 0.000 0.203 301 Q C 2.318 178.304 176.000 -0.024 0.000 0.970 301 Q CA 0.882 56.666 55.803 -0.033 0.000 0.865 301 Q CB -0.183 28.540 28.738 -0.025 0.000 0.922 301 Q HN 0.459 nan 8.270 nan 0.000 0.445 302 R N 1.691 122.177 120.500 -0.023 0.000 2.075 302 R HA -0.161 4.179 4.340 0.000 0.000 0.230 302 R C 1.703 177.995 176.300 -0.014 0.000 1.140 302 R CA 1.647 57.737 56.100 -0.015 0.000 0.928 302 R CB -0.047 30.243 30.300 -0.015 0.000 0.834 302 R HN 0.069 nan 8.270 nan 0.000 0.429 303 K N 0.112 120.501 120.400 -0.018 0.000 2.147 303 K HA -0.101 4.219 4.320 0.000 0.000 0.205 303 K C 2.338 178.925 176.600 -0.022 0.000 1.049 303 K CA 1.309 57.586 56.287 -0.016 0.000 0.936 303 K CB -0.178 32.312 32.500 -0.016 0.000 0.722 303 K HN 0.245 nan 8.250 nan 0.000 0.446 304 R N 1.155 121.636 120.500 -0.032 0.000 2.139 304 R HA -0.182 4.158 4.340 0.000 0.000 0.243 304 R C 1.673 177.951 176.300 -0.037 0.000 1.145 304 R CA 1.536 57.608 56.100 -0.048 0.000 0.976 304 R CB -0.095 30.173 30.300 -0.055 0.000 0.866 304 R HN 0.395 nan 8.270 nan 0.000 0.449 305 E N -0.132 120.061 120.200 -0.013 0.000 2.385 305 E HA -0.077 4.273 4.350 0.000 0.000 0.194 305 E C 1.528 178.137 176.600 0.015 0.000 1.013 305 E CA 0.162 56.567 56.400 0.009 0.000 0.866 305 E CB 0.222 29.930 29.700 0.014 0.000 0.832 305 E HN 0.368 nan 8.360 nan 0.000 0.500 306 Q N 0.364 120.167 119.800 0.005 0.000 2.541 306 Q HA -0.039 4.301 4.340 0.000 0.000 0.215 306 Q C 0.009 176.018 176.000 0.015 0.000 0.977 306 Q CA 0.458 56.267 55.803 0.010 0.000 0.934 306 Q CB 0.260 29.001 28.738 0.003 0.000 0.988 306 Q HN 0.197 nan 8.270 nan 0.000 0.521 307 I N 1.500 122.076 120.570 0.011 0.000 2.328 307 I HA 0.130 4.300 4.170 0.000 0.000 0.287 307 I C 0.536 176.690 176.117 0.062 0.000 1.012 307 I CA -0.379 60.931 61.300 0.017 0.000 1.195 307 I CB 0.783 38.765 38.000 -0.031 0.000 1.350 307 I HN -0.048 nan 8.210 nan 0.000 0.464 308 S N 5.726 121.481 115.700 0.091 0.000 2.632 308 S HA 0.368 4.838 4.470 0.000 0.000 0.267 308 S C 1.135 175.875 174.600 0.232 0.000 1.276 308 S CA -0.566 57.717 58.200 0.139 0.000 0.998 308 S CB 1.764 65.023 63.200 0.098 0.000 0.953 308 S HN 0.638 nan 8.310 nan 0.000 0.547 309 R N 0.469 121.127 120.500 0.263 0.000 2.159 309 R HA -0.115 4.225 4.340 0.000 0.000 0.237 309 R C 2.166 178.610 176.300 0.239 0.000 1.131 309 R CA 1.829 58.112 56.100 0.306 0.000 0.982 309 R CB -0.401 29.907 30.300 0.014 0.000 0.868 309 R HN 0.911 nan 8.270 nan 0.000 0.453 310 E N -0.058 120.243 120.200 0.167 0.000 2.046 310 E HA -0.181 4.169 4.350 0.000 0.000 0.190 310 E C 1.798 178.523 176.600 0.208 0.000 0.982 310 E CA 1.329 57.832 56.400 0.172 0.000 0.800 310 E CB 0.102 29.868 29.700 0.109 0.000 0.756 310 E HN 0.423 nan 8.360 nan 0.000 0.449 311 Q N -0.156 119.738 119.800 0.157 0.000 2.135 311 Q HA -0.163 4.177 4.340 0.000 0.000 0.204 311 Q C 2.297 178.374 176.000 0.128 0.000 0.981 311 Q CA 1.647 57.521 55.803 0.119 0.000 0.856 311 Q CB -0.055 28.732 28.738 0.081 0.000 0.902 311 Q HN 0.218 nan 8.270 nan 0.000 0.425 312 V N 0.700 120.722 119.914 0.181 0.000 2.244 312 V HA -0.255 3.865 4.120 0.000 0.000 0.244 312 V C 1.925 178.138 176.094 0.199 0.000 1.042 312 V CA 1.971 64.378 62.300 0.179 0.000 1.006 312 V CB -0.698 31.293 31.823 0.281 0.000 0.641 312 V HN 0.329 nan 8.190 nan 0.000 0.446 313 F N 1.558 121.585 119.950 0.127 0.000 2.091 313 F HA -0.282 4.245 4.527 0.000 0.000 0.299 313 F C 2.218 178.063 175.800 0.074 0.000 1.103 313 F CA 2.502 60.559 58.000 0.095 0.000 1.228 313 F CB -0.460 38.583 39.000 0.072 0.000 0.984 313 F HN 0.215 nan 8.300 nan 0.000 0.477 314 N N -0.748 117.975 118.700 0.039 0.000 2.166 314 N HA -0.246 4.494 4.740 0.000 0.000 0.186 314 N C 2.078 177.531 175.510 -0.097 0.000 1.019 314 N CA 1.138 54.144 53.050 -0.073 0.000 0.856 314 N CB -0.407 38.124 38.487 0.073 0.000 0.993 314 N HN 0.455 nan 8.380 nan 0.000 0.426 315 C N 0.872 120.155 119.300 -0.028 0.000 2.429 315 C HA 0.009 4.469 4.460 0.000 0.000 0.277 315 C C 2.395 177.369 174.990 -0.027 0.000 1.262 315 C CA 0.461 59.472 59.018 -0.013 0.000 1.733 315 C CB -1.177 26.572 27.740 0.015 0.000 2.010 315 C HN 0.403 nan 8.230 nan 0.000 0.483 316 L N 0.493 121.684 121.223 -0.053 0.000 2.141 316 L HA -0.124 4.216 4.340 0.000 0.000 0.209 316 L C 2.963 179.766 176.870 -0.111 0.000 1.094 316 L CA 1.188 56.007 54.840 -0.036 0.000 0.763 316 L CB -0.743 41.304 42.059 -0.020 0.000 0.908 316 L HN 0.379 nan 8.230 nan 0.000 0.437 317 Q N -0.105 119.522 119.800 -0.288 0.000 2.079 317 Q HA -0.120 4.220 4.340 0.000 0.000 0.200 317 Q C 2.421 178.344 176.000 -0.129 0.000 0.974 317 Q CA 1.795 57.423 55.803 -0.291 0.000 0.840 317 Q CB -0.442 28.016 28.738 -0.467 0.000 0.898 317 Q HN 0.503 nan 8.270 nan 0.000 0.430 318 A N 0.437 123.203 122.820 -0.090 0.000 1.929 318 A HA -0.003 4.317 4.320 0.000 0.000 0.216 318 A C 2.333 179.916 177.584 -0.001 0.000 1.176 318 A CA 1.579 53.594 52.037 -0.037 0.000 0.628 318 A CB -0.971 18.015 19.000 -0.024 0.000 0.816 318 A HN 0.430 nan 8.150 nan 0.000 0.444 319 G N -0.103 108.718 108.800 0.036 0.000 2.422 319 G HA2 -0.276 3.684 3.960 0.000 0.000 0.218 319 G HA3 -0.276 3.684 3.960 0.000 0.000 0.218 319 G C 1.640 176.573 174.900 0.055 0.000 1.146 319 G CA 1.229 46.404 45.100 0.125 0.000 0.769 319 G HN 0.579 nan 8.290 nan 0.000 0.547 320 K N 0.534 120.948 120.400 0.022 0.000 2.009 320 K HA -0.161 4.159 4.320 0.000 0.000 0.210 320 K C 2.336 178.885 176.600 -0.086 0.000 1.049 320 K CA 1.539 57.797 56.287 -0.048 0.000 0.929 320 K CB -0.260 32.224 32.500 -0.027 0.000 0.714 320 K HN 0.186 nan 8.250 nan 0.000 0.440 321 N N 1.075 119.744 118.700 -0.052 0.000 2.084 321 N HA -0.222 4.518 4.740 0.000 0.000 0.190 321 N C 1.909 177.401 175.510 -0.029 0.000 1.030 321 N CA 1.371 54.395 53.050 -0.043 0.000 0.849 321 N CB -0.410 38.059 38.487 -0.030 0.000 1.012 321 N HN 0.427 nan 8.380 nan 0.000 0.423 322 Q N 0.654 120.452 119.800 -0.003 0.000 2.050 322 Q HA -0.058 4.282 4.340 0.000 0.000 0.202 322 Q C 1.926 177.988 176.000 0.103 0.000 0.980 322 Q CA 1.750 57.585 55.803 0.054 0.000 0.840 322 Q CB -0.092 28.686 28.738 0.067 0.000 0.898 322 Q HN 0.349 nan 8.270 nan 0.000 0.424 323 A N 0.574 123.386 122.820 -0.013 0.000 1.902 323 A HA -0.257 4.063 4.320 0.000 0.000 0.217 323 A C 1.988 179.489 177.584 -0.139 0.000 1.181 323 A CA 1.647 53.583 52.037 -0.168 0.000 0.623 323 A CB -0.780 17.528 19.000 -1.154 0.000 0.818 323 A HN 0.605 nan 8.150 nan 0.000 0.443 324 Q N -0.522 119.173 119.800 -0.174 0.000 2.181 324 Q HA -0.129 4.211 4.340 0.000 0.000 0.205 324 Q C 2.098 178.021 176.000 -0.128 0.000 0.980 324 Q CA 1.491 57.201 55.803 -0.155 0.000 0.862 324 Q CB -0.391 28.276 28.738 -0.119 0.000 0.905 324 Q HN 0.646 nan 8.270 nan 0.000 0.429 325 A N 0.051 122.830 122.820 -0.068 0.000 1.842 325 A HA -0.269 4.051 4.320 0.000 0.000 0.217 325 A C 2.303 179.844 177.584 -0.070 0.000 1.206 325 A CA 2.417 54.428 52.037 -0.044 0.000 0.630 325 A CB -1.599 17.408 19.000 0.013 0.000 0.839 325 A HN 0.585 nan 8.150 nan 0.000 0.447 326 T N -1.636 112.888 114.554 -0.050 0.000 2.951 326 T HA 0.159 4.509 4.350 0.000 0.000 0.268 326 T C 1.845 176.366 174.700 -0.298 0.000 1.073 326 T CA 1.719 63.755 62.100 -0.107 0.000 1.134 326 T CB -0.444 68.415 68.868 -0.014 0.000 0.884 326 T HN 0.604 nan 8.240 nan 0.000 0.479 327 A N 1.615 124.177 122.820 -0.430 0.000 1.902 327 A HA 0.032 4.352 4.320 0.000 0.000 0.217 327 A C 2.568 179.908 177.584 -0.407 0.000 1.181 327 A CA 1.313 52.961 52.037 -0.647 0.000 0.623 327 A CB -0.618 17.991 19.000 -0.651 0.000 0.818 327 A HN 0.573 nan 8.150 nan 0.000 0.443 328 R N -1.114 119.220 120.500 -0.277 0.000 2.115 328 R HA -0.062 4.278 4.340 0.000 0.000 0.230 328 R C 2.125 178.316 176.300 -0.181 0.000 1.111 328 R CA 1.655 57.623 56.100 -0.220 0.000 0.976 328 R CB -0.461 29.738 30.300 -0.168 0.000 0.870 328 R HN 0.515 nan 8.270 nan 0.000 0.445 329 T N -0.124 114.338 114.554 -0.154 0.000 2.857 329 T HA -0.078 4.272 4.350 0.000 0.000 0.266 329 T C 1.740 176.390 174.700 -0.084 0.000 1.048 329 T CA 1.581 63.621 62.100 -0.099 0.000 1.139 329 T CB -0.092 68.735 68.868 -0.069 0.000 0.874 329 T HN 0.275 nan 8.240 nan 0.000 0.455 330 T N 2.376 116.848 114.554 -0.137 0.000 2.777 330 T HA 0.005 4.355 4.350 0.000 0.000 0.266 330 T C 1.851 176.531 174.700 -0.034 0.000 1.040 330 T CA 0.638 62.685 62.100 -0.089 0.000 1.141 330 T CB -0.401 68.321 68.868 -0.244 0.000 0.868 330 T HN 0.071 nan 8.240 nan 0.000 0.444 331 L N 1.531 122.651 121.223 -0.173 0.000 2.083 331 L HA 0.103 4.443 4.340 0.000 0.000 0.209 331 L C 2.596 179.475 176.870 0.014 0.000 1.083 331 L CA 1.668 56.430 54.840 -0.130 0.000 0.752 331 L CB -1.126 40.788 42.059 -0.240 0.000 0.899 331 L HN 0.234 nan 8.230 nan 0.000 0.433 332 A N -0.720 122.059 122.820 -0.067 0.000 1.933 332 A HA -0.211 4.109 4.320 0.000 0.000 0.218 332 A C 2.337 179.974 177.584 0.088 0.000 1.175 332 A CA 1.886 53.898 52.037 -0.042 0.000 0.628 332 A CB -0.934 18.018 19.000 -0.079 0.000 0.814 332 A HN 0.547 nan 8.150 nan 0.000 0.444 333 L N -2.368 118.916 121.223 0.102 0.000 2.141 333 L HA -0.028 4.312 4.340 0.000 0.000 0.209 333 L C 2.200 179.137 176.870 0.112 0.000 1.094 333 L CA 1.418 56.318 54.840 0.099 0.000 0.763 333 L CB -0.221 41.890 42.059 0.086 0.000 0.908 333 L HN 0.362 nan 8.230 nan 0.000 0.437 334 F N -1.576 118.373 119.950 -0.002 0.000 2.293 334 F HA -0.145 4.382 4.527 -0.000 0.000 0.297 334 F C 2.000 177.785 175.800 -0.025 0.000 1.089 334 F CA 0.966 58.935 58.000 -0.052 0.000 1.377 334 F CB -0.169 38.704 39.000 -0.212 0.000 1.051 334 F HN 0.025 nan 8.300 nan 0.000 0.511 335 Y N 1.093 121.414 120.300 0.035 0.000 2.114 335 Y HA -0.279 4.271 4.550 0.000 0.000 0.284 335 Y C 2.246 178.178 175.900 0.054 0.000 1.143 335 Y CA 1.963 60.065 58.100 0.005 0.000 1.135 335 Y CB -0.955 37.494 38.460 -0.019 0.000 0.980 335 Y HN 0.206 nan 8.280 nan 0.000 0.499 336 D N -2.149 118.367 120.400 0.194 0.000 2.350 336 D HA -0.062 4.578 4.640 0.000 0.000 0.216 336 D C 2.129 178.488 176.300 0.098 0.000 0.968 336 D CA 1.155 55.228 54.000 0.121 0.000 0.894 336 D CB -0.760 40.092 40.800 0.085 0.000 0.909 336 D HN 0.310 nan 8.370 nan 0.000 0.520 337 G N -0.738 108.119 108.800 0.094 0.000 2.492 337 G HA2 -0.060 3.900 3.960 0.000 0.000 0.214 337 G HA3 -0.060 3.900 3.960 0.000 0.000 0.214 337 G C 0.879 175.857 174.900 0.130 0.000 1.147 337 G CA -0.161 44.985 45.100 0.076 0.000 0.809 337 G HN 0.198 nan 8.290 nan 0.000 0.533 338 F N 0.903 120.723 119.950 -0.217 0.000 2.776 338 F HA 0.311 4.838 4.527 0.000 0.000 0.300 338 F C 2.031 177.818 175.800 -0.022 0.000 1.116 338 F CA -0.032 57.856 58.000 -0.185 0.000 1.375 338 F CB 0.269 39.065 39.000 -0.341 0.000 1.109 338 F HN 0.236 nan 8.300 nan 0.000 0.585 339 G N 0.960 109.850 108.800 0.150 0.000 2.176 339 G HA2 -0.253 3.707 3.960 0.000 0.000 0.252 339 G HA3 -0.253 3.707 3.960 0.000 0.000 0.252 339 G C -0.027 174.904 174.900 0.052 0.000 1.024 339 G CA -0.188 44.970 45.100 0.097 0.000 0.755 339 G HN 0.107 nan 8.290 nan 0.000 0.507 340 L N 0.119 121.325 121.223 -0.028 0.000 2.416 340 L HA 0.870 5.210 4.340 0.000 0.000 0.262 340 L C 1.260 178.177 176.870 0.078 0.000 1.093 340 L CA 0.577 55.324 54.840 -0.154 0.000 0.801 340 L CB 0.600 42.235 42.059 -0.706 0.000 1.191 340 L HN 1.659 nan 8.230 nan 0.000 0.459 341 G N 0.693 109.596 108.800 0.171 0.000 2.758 341 G HA2 -0.182 3.778 3.960 0.000 0.000 0.686 341 G HA3 -0.182 3.778 3.960 0.000 0.000 0.686 341 G C 0.418 175.400 174.900 0.137 0.000 1.389 341 G CA -0.088 45.184 45.100 0.287 0.000 0.845 341 G HN 0.621 nan 8.290 nan 0.000 0.572 342 S N -0.314 115.442 115.700 0.094 0.000 2.470 342 S HA -0.017 4.453 4.470 0.000 0.000 0.225 342 S C 2.234 176.861 174.600 0.044 0.000 1.006 342 S CA 1.640 59.873 58.200 0.054 0.000 0.934 342 S CB -0.146 63.074 63.200 0.033 0.000 0.778 342 S HN 0.565 nan 8.310 nan 0.000 0.517 343 Q N 1.068 120.897 119.800 0.048 0.000 2.436 343 Q HA 0.139 4.479 4.340 0.000 0.000 0.209 343 Q C 0.618 176.644 176.000 0.043 0.000 0.965 343 Q CA 0.497 56.321 55.803 0.035 0.000 0.910 343 Q CB -0.364 28.389 28.738 0.024 0.000 0.980 343 Q HN 0.411 nan 8.270 nan 0.000 0.491 344 N N 0.332 119.068 118.700 0.059 0.000 2.378 344 N HA 0.211 4.951 4.740 0.000 0.000 0.243 344 N C -0.677 174.859 175.510 0.042 0.000 1.137 344 N CA 0.140 53.224 53.050 0.057 0.000 0.862 344 N CB 0.494 39.027 38.487 0.077 0.000 1.116 344 N HN 0.183 nan 8.380 nan 0.000 0.499 345 I N 0.118 120.708 120.570 0.034 0.000 2.610 345 I HA 0.246 4.416 4.170 0.000 0.000 0.289 345 I C -0.266 175.863 176.117 0.020 0.000 1.163 345 I CA -0.487 60.828 61.300 0.026 0.000 1.044 345 I CB 2.118 40.133 38.000 0.025 0.000 1.251 345 I HN -0.126 nan 8.210 nan 0.000 0.424 346 K N 0.000 120.410 120.400 0.016 0.000 2.780 346 K HA 0.000 4.320 4.320 0.000 0.000 0.191 346 K CA 0.000 56.294 56.287 0.012 0.000 0.838 346 K CB 0.000 32.507 32.500 0.012 0.000 1.064 346 K HN 0.000 nan 8.250 nan 0.000 0.543