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 2zum_1_A DATA FIRST_RESID 33 DATA SEQUENCE YQTPTGIYYE VRGDTIYMIN VTSGEETPIH LFGVNWFGFE TPNHVVHGLW DATA SEQUENCE KRNWEDMLLQ IKSLGFNAIR LPFcTESVKP GTQPIGIDYS KNPDLRGLDS DATA SEQUENCE LQIMEKIIKK AGDLGIFVLL DYHRIGcTHI EPLWYTEDFS EEDFINTWIE DATA SEQUENCE VAKRFGKYWN VIGADLKNEP HSVTSPPAAY TDGTGATWGM GNPATDWNLA DATA SEQUENCE AERIGKAILK VAPHWLIFVE GTQFTNPKTD SSYKWGYNAW WGGNLMAVKD DATA SEQUENCE YPVNLPKNKL VYSPHVYGPD VYNQPYFGPA KGFPDNLPDI WYHHFGYVKL DATA SEQUENCE ELGYSVVIGE FGGKYGHGGD PRDVIWQNKL VDWMIENKFC DFFYWSWNPD DATA SEQUENCE SGDTGGILQD DWTTIWEDKY NNLKRLMD 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 33 Y HA 0.000 nan 4.550 nan 0.000 0.201 33 Y C 0.000 175.819 175.900 -0.136 0.000 1.272 33 Y CA 0.000 57.809 58.100 -0.485 0.000 1.940 33 Y CB 0.000 38.133 38.460 -0.545 0.000 1.050 34 Q N 1.586 121.496 119.800 0.183 0.000 2.288 34 Q HA 0.687 5.025 4.340 -0.004 0.000 0.254 34 Q C -0.163 175.990 176.000 0.255 0.000 0.932 34 Q CA 0.280 56.191 55.803 0.180 0.000 0.902 34 Q CB 1.324 30.151 28.738 0.147 0.000 1.203 34 Q HN 0.588 nan 8.270 nan 0.000 0.415 35 T N 2.951 117.559 114.554 0.090 0.000 3.159 35 T HA 0.460 4.807 4.350 -0.004 0.000 0.343 35 T C -2.467 172.135 174.700 -0.163 0.000 1.364 35 T CA -1.173 60.879 62.100 -0.080 0.000 1.102 35 T CB 0.995 69.923 68.868 0.101 0.000 1.263 35 T HN 0.554 nan 8.240 nan 0.000 0.477 36 P HA 0.195 nan 4.420 nan 0.000 0.261 36 P C 0.881 178.140 177.300 -0.069 0.000 1.268 36 P CA 0.201 63.203 63.100 -0.163 0.000 0.833 36 P CB 0.179 31.777 31.700 -0.169 0.000 1.231 37 T N -6.114 108.422 114.554 -0.030 0.000 2.959 37 T HA 0.419 4.767 4.350 -0.004 0.000 0.254 37 T C 1.481 176.235 174.700 0.090 0.000 1.003 37 T CA 0.762 62.919 62.100 0.095 0.000 0.950 37 T CB 0.013 69.045 68.868 0.274 0.000 1.090 37 T HN 0.137 nan 8.240 nan 0.000 0.503 38 G N 1.428 110.267 108.800 0.066 0.000 2.213 38 G HA2 -0.123 3.834 3.960 -0.004 0.000 0.226 38 G HA3 -0.123 3.834 3.960 -0.004 0.000 0.226 38 G C -0.123 174.817 174.900 0.067 0.000 0.992 38 G CA -0.061 45.071 45.100 0.053 0.000 0.632 38 G HN 0.525 nan 8.290 nan 0.000 0.511 39 I N 0.427 121.071 120.570 0.123 0.000 2.441 39 I HA 0.601 4.769 4.170 -0.004 0.000 0.295 39 I C -0.619 175.565 176.117 0.111 0.000 0.994 39 I CA -1.246 60.101 61.300 0.078 0.000 1.144 39 I CB 1.456 39.551 38.000 0.158 0.000 1.314 39 I HN 0.165 nan 8.210 nan 0.000 0.445 40 Y N 6.175 126.360 120.300 -0.191 0.000 2.373 40 Y HA 0.488 5.035 4.550 -0.005 0.000 0.336 40 Y C -1.353 174.387 175.900 -0.267 0.000 0.979 40 Y CA -0.702 57.334 58.100 -0.106 0.000 1.080 40 Y CB 1.490 39.841 38.460 -0.181 0.000 1.190 40 Y HN 0.384 nan 8.280 nan 0.000 0.446 41 Y N 4.124 124.366 120.300 -0.097 0.000 2.361 41 Y HA 0.486 5.033 4.550 -0.005 0.000 0.332 41 Y C -0.098 175.754 175.900 -0.080 0.000 1.101 41 Y CA -0.549 57.533 58.100 -0.031 0.000 1.137 41 Y CB 1.537 39.979 38.460 -0.029 0.000 1.207 41 Y HN 0.624 nan 8.280 nan 0.000 0.463 42 E N -0.467 119.879 120.200 0.243 0.000 2.423 42 E HA 0.690 5.038 4.350 -0.004 0.000 0.280 42 E C -2.240 174.500 176.600 0.234 0.000 1.030 42 E CA -1.056 55.484 56.400 0.234 0.000 0.812 42 E CB 1.669 31.588 29.700 0.365 0.000 1.313 42 E HN 0.290 nan 8.360 nan 0.000 0.456 43 V N 1.348 121.368 119.914 0.178 0.000 2.472 43 V HA 0.511 4.629 4.120 -0.004 0.000 0.290 43 V C -0.274 175.907 176.094 0.146 0.000 1.037 43 V CA -0.597 61.798 62.300 0.157 0.000 0.908 43 V CB 1.219 33.098 31.823 0.093 0.000 0.985 43 V HN 0.572 nan 8.190 nan 0.000 0.454 44 R N 3.173 123.776 120.500 0.171 0.000 2.435 44 R HA 0.586 4.923 4.340 -0.004 0.000 0.308 44 R C 0.704 177.057 176.300 0.089 0.000 0.975 44 R CA 0.207 56.350 56.100 0.072 0.000 0.867 44 R CB 1.636 31.891 30.300 -0.075 0.000 1.171 44 R HN 1.067 nan 8.270 nan 0.000 0.470 45 G N 3.040 111.861 108.800 0.035 0.000 2.561 45 G HA2 -0.401 3.556 3.960 -0.004 0.000 0.289 45 G HA3 -0.401 3.556 3.960 -0.004 0.000 0.289 45 G C 0.204 175.123 174.900 0.031 0.000 1.169 45 G CA 0.622 45.729 45.100 0.012 0.000 0.980 45 G HN 0.741 nan 8.290 nan 0.000 0.550 46 D N 0.442 120.862 120.400 0.034 0.000 2.388 46 D HA 0.351 4.989 4.640 -0.004 0.000 0.221 46 D C 0.677 177.006 176.300 0.049 0.000 1.133 46 D CA 0.883 54.906 54.000 0.039 0.000 0.831 46 D CB 0.071 40.868 40.800 -0.005 0.000 0.962 46 D HN 0.459 nan 8.370 nan 0.000 0.502 47 T N 0.756 115.361 114.554 0.084 0.000 2.841 47 T HA 0.486 4.834 4.350 -0.004 0.000 0.283 47 T C 0.176 174.944 174.700 0.113 0.000 1.000 47 T CA -0.575 61.569 62.100 0.072 0.000 0.977 47 T CB 1.740 70.661 68.868 0.088 0.000 0.979 47 T HN 0.008 nan 8.240 nan 0.000 0.446 48 I N 2.937 123.508 120.570 0.001 0.000 2.396 48 I HA 0.362 4.530 4.170 -0.004 0.000 0.292 48 I C -0.800 175.264 176.117 -0.088 0.000 0.999 48 I CA -0.617 60.703 61.300 0.033 0.000 1.310 48 I CB 0.764 38.757 38.000 -0.012 0.000 1.404 48 I HN 0.581 nan 8.210 nan 0.000 0.496 49 Y N 5.701 126.029 120.300 0.047 0.000 2.409 49 Y HA 0.504 5.051 4.550 -0.005 0.000 0.339 49 Y C 0.055 176.007 175.900 0.087 0.000 1.033 49 Y CA -0.693 57.435 58.100 0.047 0.000 1.094 49 Y CB 2.039 40.524 38.460 0.041 0.000 1.210 49 Y HN 0.437 nan 8.280 nan 0.000 0.456 50 M N 5.387 125.076 119.600 0.147 0.000 2.167 50 M HA 0.593 5.071 4.480 -0.004 0.000 0.333 50 M C -1.932 174.385 176.300 0.029 0.000 1.030 50 M CA -0.282 55.050 55.300 0.055 0.000 0.963 50 M CB 0.578 33.278 32.600 0.168 0.000 1.589 50 M HN 0.605 nan 8.290 nan 0.000 0.431 51 I N 4.686 125.214 120.570 -0.070 0.000 2.406 51 I HA 0.301 4.468 4.170 -0.004 0.000 0.290 51 I C -0.344 175.726 176.117 -0.078 0.000 0.999 51 I CA -0.766 60.488 61.300 -0.075 0.000 1.124 51 I CB 1.708 39.565 38.000 -0.239 0.000 1.289 51 I HN 0.649 nan 8.210 nan 0.000 0.441 52 N N 6.039 124.715 118.700 -0.040 0.000 2.437 52 N HA 0.095 4.832 4.740 -0.004 0.000 0.243 52 N C 0.798 176.301 175.510 -0.011 0.000 1.041 52 N CA -0.218 52.814 53.050 -0.030 0.000 0.940 52 N CB 1.713 40.178 38.487 -0.035 0.000 1.133 52 N HN 0.584 nan 8.380 nan 0.000 0.506 53 V N 2.169 122.085 119.914 0.004 0.000 2.548 53 V HA -0.118 3.999 4.120 -0.004 0.000 0.249 53 V C 2.159 178.276 176.094 0.039 0.000 1.055 53 V CA 2.089 64.415 62.300 0.043 0.000 1.065 53 V CB -1.390 30.484 31.823 0.084 0.000 0.681 53 V HN 0.716 nan 8.190 nan 0.000 0.462 54 T N 0.199 114.764 114.554 0.019 0.000 2.821 54 T HA -0.147 4.201 4.350 -0.004 0.000 0.267 54 T C 1.880 176.584 174.700 0.006 0.000 1.046 54 T CA 2.026 64.132 62.100 0.010 0.000 1.139 54 T CB -0.759 68.109 68.868 -0.000 0.000 0.871 54 T HN 0.828 nan 8.240 nan 0.000 0.454 55 S N -0.115 115.586 115.700 0.002 0.000 2.511 55 S HA 0.483 4.950 4.470 -0.004 0.000 0.214 55 S C 1.971 176.576 174.600 0.009 0.000 0.997 55 S CA 0.420 58.619 58.200 -0.000 0.000 0.908 55 S CB -0.261 62.933 63.200 -0.011 0.000 0.803 55 S HN 1.257 nan 8.310 nan 0.000 0.504 56 G N 1.303 110.114 108.800 0.019 0.000 2.162 56 G HA2 -0.273 3.684 3.960 -0.004 0.000 0.260 56 G HA3 -0.273 3.684 3.960 -0.004 0.000 0.260 56 G C -0.258 174.659 174.900 0.027 0.000 0.976 56 G CA 0.311 45.430 45.100 0.031 0.000 0.655 56 G HN 0.639 nan 8.290 nan 0.000 0.533 57 E N 0.950 121.160 120.200 0.017 0.000 2.354 57 E HA 0.494 4.842 4.350 -0.004 0.000 0.269 57 E C 0.390 177.011 176.600 0.035 0.000 1.036 57 E CA 0.278 56.691 56.400 0.023 0.000 0.876 57 E CB 0.500 30.205 29.700 0.009 0.000 1.009 57 E HN 0.739 nan 8.360 nan 0.000 0.416 58 E N 0.740 120.981 120.200 0.067 0.000 2.321 58 E HA 0.471 4.819 4.350 -0.004 0.000 0.278 58 E C -1.334 175.357 176.600 0.152 0.000 0.902 58 E CA -0.963 55.509 56.400 0.119 0.000 0.758 58 E CB 1.727 31.517 29.700 0.150 0.000 1.213 58 E HN 0.340 nan 8.360 nan 0.000 0.426 59 T N 0.988 115.610 114.554 0.113 0.000 2.900 59 T HA 0.504 4.851 4.350 -0.004 0.000 0.295 59 T C -2.778 171.749 174.700 -0.288 0.000 1.044 59 T CA -2.024 60.064 62.100 -0.020 0.000 0.995 59 T CB 1.568 70.413 68.868 -0.038 0.000 1.072 59 T HN 0.242 nan 8.240 nan 0.000 0.473 60 P HA 0.353 nan 4.420 nan 0.000 0.269 60 P C -0.552 176.494 177.300 -0.423 0.000 1.215 60 P CA -0.507 62.091 63.100 -0.837 0.000 0.780 60 P CB 0.296 31.585 31.700 -0.686 0.000 0.898 61 I N -1.932 118.410 120.570 -0.379 0.000 2.785 61 I HA 0.546 4.714 4.170 -0.004 0.000 0.302 61 I C -0.406 175.496 176.117 -0.359 0.000 1.069 61 I CA -1.034 60.094 61.300 -0.286 0.000 1.045 61 I CB 2.021 39.881 38.000 -0.233 0.000 1.236 61 I HN 0.231 nan 8.210 nan 0.000 0.429 62 H N 4.326 123.215 119.070 -0.302 0.000 2.495 62 H HA 0.571 5.124 4.556 -0.004 0.000 0.350 62 H C -0.829 174.234 175.328 -0.442 0.000 1.202 62 H CA -0.587 55.196 56.048 -0.443 0.000 1.322 62 H CB 2.361 31.521 29.762 -1.004 0.000 1.544 62 H HN 0.491 nan 8.280 nan 0.000 0.565 63 L N 3.103 124.188 121.223 -0.231 0.000 2.337 63 L HA 0.193 4.530 4.340 -0.004 0.000 0.269 63 L C -0.861 175.705 176.870 -0.508 0.000 1.018 63 L CA -0.481 54.157 54.840 -0.338 0.000 0.876 63 L CB 0.249 42.131 42.059 -0.295 0.000 1.236 63 L HN 0.289 nan 8.230 nan 0.000 0.436 64 F N 1.914 121.599 119.950 -0.442 0.000 2.303 64 F HA 0.539 5.064 4.527 -0.004 0.000 0.368 64 F C 0.970 176.534 175.800 -0.392 0.000 1.105 64 F CA -1.263 56.312 58.000 -0.707 0.000 1.153 64 F CB 0.984 39.882 39.000 -0.170 0.000 1.362 64 F HN 0.291 nan 8.300 nan 0.000 0.511 65 G N 1.299 109.731 108.800 -0.615 0.000 2.473 65 G HA2 0.703 4.660 3.960 -0.004 0.000 0.321 65 G HA3 0.703 4.660 3.960 -0.004 0.000 0.321 65 G C -1.228 173.656 174.900 -0.027 0.000 1.200 65 G CA -0.903 43.947 45.100 -0.417 0.000 0.963 65 G HN 0.477 nan 8.290 nan 0.000 0.483 66 V N -1.268 118.671 119.914 0.042 0.000 2.876 66 V HA 0.622 4.740 4.120 -0.004 0.000 0.312 66 V C -0.543 175.699 176.094 0.247 0.000 1.085 66 V CA -1.626 60.708 62.300 0.057 0.000 0.945 66 V CB 1.811 33.456 31.823 -0.298 0.000 1.017 66 V HN 0.604 nan 8.190 nan 0.000 0.428 67 N N 2.689 121.513 118.700 0.208 0.000 2.488 67 N HA 0.429 5.167 4.740 -0.004 0.000 0.274 67 N C -1.363 174.215 175.510 0.115 0.000 1.111 67 N CA -0.131 52.991 53.050 0.120 0.000 0.974 67 N CB 0.869 39.346 38.487 -0.018 0.000 1.089 67 N HN 0.887 nan 8.380 nan 0.000 0.465 68 W N 6.626 127.888 121.300 -0.064 0.000 2.393 68 W HA 0.369 5.027 4.660 -0.004 0.000 0.315 68 W C -1.599 174.863 176.519 -0.094 0.000 1.009 68 W CA -1.899 55.402 57.345 -0.072 0.000 1.313 68 W CB -0.142 29.310 29.460 -0.013 0.000 1.269 68 W HN 0.415 nan 8.180 nan 0.000 0.420 69 F N 2.945 122.892 119.950 -0.005 0.000 2.457 69 F HA 0.932 5.457 4.527 -0.005 0.000 0.330 69 F C 0.864 176.415 175.800 -0.416 0.000 1.069 69 F CA -0.342 57.524 58.000 -0.223 0.000 1.009 69 F CB 1.734 40.590 39.000 -0.241 0.000 1.276 69 F HN 0.547 nan 8.300 nan 0.000 0.492 70 G N 0.528 109.215 108.800 -0.188 0.000 3.345 70 G HA2 -0.214 3.743 3.960 -0.004 0.000 0.199 70 G HA3 -0.214 3.743 3.960 -0.004 0.000 0.199 70 G C 0.462 175.191 174.900 -0.286 0.000 1.057 70 G CA -0.182 44.570 45.100 -0.581 0.000 0.865 70 G HN 0.564 nan 8.290 nan 0.000 0.449 71 F N 2.678 122.542 119.950 -0.144 0.000 2.699 71 F HA 0.157 4.682 4.527 -0.004 0.000 0.298 71 F C 2.397 178.220 175.800 0.038 0.000 1.154 71 F CA 1.494 59.467 58.000 -0.045 0.000 1.457 71 F CB 0.435 39.396 39.000 -0.064 0.000 1.106 71 F HN 0.325 nan 8.300 nan 0.000 0.585 72 E N 0.539 120.834 120.200 0.158 0.000 2.465 72 E HA 0.020 4.368 4.350 -0.004 0.000 0.191 72 E C 0.392 177.046 176.600 0.090 0.000 1.053 72 E CA 0.285 56.769 56.400 0.140 0.000 0.869 72 E CB -1.015 28.755 29.700 0.115 0.000 0.977 72 E HN 0.314 nan 8.360 nan 0.000 0.483 73 T N -2.640 111.928 114.554 0.024 0.000 2.937 73 T HA 0.458 4.805 4.350 -0.004 0.000 0.283 73 T C -2.213 172.338 174.700 -0.249 0.000 1.012 73 T CA -2.105 59.990 62.100 -0.009 0.000 0.997 73 T CB 1.917 70.861 68.868 0.126 0.000 1.136 73 T HN -0.337 nan 8.240 nan 0.000 0.551 74 P HA 0.079 nan 4.420 nan 0.000 0.230 74 P C 0.900 177.917 177.300 -0.472 0.000 1.158 74 P CA 0.431 63.282 63.100 -0.415 0.000 0.769 74 P CB -0.056 31.581 31.700 -0.104 0.000 0.807 75 N N -1.275 117.279 118.700 -0.244 0.000 2.409 75 N HA -0.086 4.651 4.740 -0.004 0.000 0.179 75 N C 0.172 175.637 175.510 -0.075 0.000 1.032 75 N CA 0.602 53.583 53.050 -0.115 0.000 0.898 75 N CB -0.779 37.697 38.487 -0.019 0.000 0.971 75 N HN 0.197 nan 8.380 nan 0.000 0.441 76 H N -1.720 117.367 119.070 0.029 0.000 2.770 76 H HA -0.127 4.427 4.556 -0.003 0.000 0.309 76 H C -0.509 174.742 175.328 -0.130 0.000 1.206 76 H CA 0.731 56.809 56.048 0.051 0.000 1.147 76 H CB -1.834 27.985 29.762 0.095 0.000 1.422 76 H HN 0.068 nan 8.280 nan 0.000 0.420 77 V N -0.592 119.045 119.914 -0.461 0.000 3.167 77 V HA 0.390 4.507 4.120 -0.004 0.000 0.293 77 V C -0.110 175.306 176.094 -1.131 0.000 1.379 77 V CA -0.437 61.152 62.300 -1.186 0.000 1.019 77 V CB 2.451 33.962 31.823 -0.521 0.000 1.115 77 V HN 0.314 nan 8.190 nan 0.000 0.442 78 V N 2.896 121.899 119.914 -1.519 0.000 2.814 78 V HA 0.258 4.375 4.120 -0.004 0.000 0.307 78 V C 0.544 176.366 176.094 -0.453 0.000 1.089 78 V CA 0.190 61.861 62.300 -1.049 0.000 1.212 78 V CB -0.516 30.252 31.823 -1.758 0.000 0.912 78 V HN 0.944 nan 8.190 nan 0.000 0.497 79 H N 2.698 121.596 119.070 -0.286 0.000 2.607 79 H HA 0.525 5.078 4.556 -0.004 0.000 0.367 79 H C 1.374 176.497 175.328 -0.341 0.000 1.181 79 H CA -0.046 55.900 56.048 -0.170 0.000 1.402 79 H CB 1.161 30.946 29.762 0.038 0.000 1.474 79 H HN 1.220 nan 8.280 nan 0.000 0.596 80 G N 1.378 109.714 108.800 -0.774 0.000 2.184 80 G HA2 -0.218 3.739 3.960 -0.004 0.000 0.206 80 G HA3 -0.218 3.739 3.960 -0.004 0.000 0.206 80 G C 0.661 175.184 174.900 -0.627 0.000 0.995 80 G CA -0.100 43.983 45.100 -1.694 0.000 0.651 80 G HN 0.525 nan 8.290 nan 0.000 0.511 81 L N 0.101 121.155 121.223 -0.282 0.000 2.627 81 L HA 0.239 4.577 4.340 -0.004 0.000 0.232 81 L C 2.102 178.900 176.870 -0.121 0.000 1.150 81 L CA -0.179 54.587 54.840 -0.123 0.000 0.917 81 L CB -0.264 41.754 42.059 -0.069 0.000 1.104 81 L HN 0.529 nan 8.230 nan 0.000 0.445 82 W N 1.197 122.303 121.300 -0.324 0.000 2.525 82 W HA -0.054 4.603 4.660 -0.005 0.000 0.288 82 W C 1.789 178.186 176.519 -0.203 0.000 1.200 82 W CA 0.607 57.803 57.345 -0.249 0.000 1.349 82 W CB 0.401 29.717 29.460 -0.240 0.000 1.102 82 W HN 0.034 nan 8.180 nan 0.000 0.558 83 K N 0.273 120.607 120.400 -0.110 0.000 2.314 83 K HA 0.075 4.392 4.320 -0.004 0.000 0.198 83 K C 0.707 177.234 176.600 -0.121 0.000 1.045 83 K CA 0.613 56.836 56.287 -0.106 0.000 0.988 83 K CB 0.337 32.819 32.500 -0.031 0.000 0.783 83 K HN -0.024 nan 8.250 nan 0.000 0.484 84 R N 0.794 121.213 120.500 -0.135 0.000 2.888 84 R HA 0.222 4.560 4.340 -0.004 0.000 0.266 84 R C -0.322 175.958 176.300 -0.035 0.000 1.020 84 R CA -0.705 55.359 56.100 -0.060 0.000 0.963 84 R CB 0.775 31.080 30.300 0.008 0.000 1.197 84 R HN 0.039 nan 8.270 nan 0.000 0.481 85 N N 1.920 120.603 118.700 -0.027 0.000 2.499 85 N HA 0.047 4.784 4.740 -0.004 0.000 0.281 85 N C 1.169 176.692 175.510 0.022 0.000 1.098 85 N CA -0.337 52.698 53.050 -0.026 0.000 0.979 85 N CB 0.848 39.264 38.487 -0.119 0.000 1.121 85 N HN 0.649 nan 8.380 nan 0.000 0.466 86 W N 4.212 125.563 121.300 0.085 0.000 2.374 86 W HA -0.102 4.556 4.660 -0.004 0.000 0.288 86 W C 1.095 177.719 176.519 0.175 0.000 1.218 86 W CA 0.681 58.151 57.345 0.209 0.000 1.245 86 W CB -0.437 29.122 29.460 0.165 0.000 1.126 86 W HN 0.684 nan 8.180 nan 0.000 0.545 87 E N 1.139 120.756 120.200 -0.972 0.000 2.112 87 E HA -0.207 4.140 4.350 -0.004 0.000 0.190 87 E C 1.672 178.051 176.600 -0.369 0.000 0.979 87 E CA 1.344 57.201 56.400 -0.905 0.000 0.814 87 E CB -0.324 28.590 29.700 -1.310 0.000 0.762 87 E HN 0.010 nan 8.360 nan 0.000 0.460 88 D N -0.183 120.045 120.400 -0.287 0.000 2.158 88 D HA -0.199 4.438 4.640 -0.004 0.000 0.197 88 D C 1.881 178.119 176.300 -0.103 0.000 0.995 88 D CA 1.291 55.198 54.000 -0.156 0.000 0.846 88 D CB 0.115 40.848 40.800 -0.112 0.000 0.941 88 D HN 0.185 nan 8.370 nan 0.000 0.456 89 M N -0.395 119.158 119.600 -0.079 0.000 2.099 89 M HA -0.096 4.381 4.480 -0.004 0.000 0.262 89 M C 2.391 178.500 176.300 -0.319 0.000 1.067 89 M CA 0.937 56.152 55.300 -0.142 0.000 1.124 89 M CB -0.865 31.597 32.600 -0.231 0.000 1.353 89 M HN 0.180 nan 8.290 nan 0.000 0.410 90 L N -0.133 120.975 121.223 -0.192 0.000 2.079 90 L HA -0.231 4.107 4.340 -0.004 0.000 0.210 90 L C 2.453 179.223 176.870 -0.168 0.000 1.081 90 L CA 1.010 55.755 54.840 -0.158 0.000 0.752 90 L CB -0.697 41.376 42.059 0.023 0.000 0.896 90 L HN 0.282 nan 8.230 nan 0.000 0.433 91 L N -0.834 120.305 121.223 -0.140 0.000 2.056 91 L HA -0.232 4.106 4.340 -0.004 0.000 0.207 91 L C 2.717 179.528 176.870 -0.100 0.000 1.078 91 L CA 1.231 56.008 54.840 -0.105 0.000 0.749 91 L CB -0.438 41.562 42.059 -0.100 0.000 0.901 91 L HN 0.360 nan 8.230 nan 0.000 0.433 92 Q N 0.453 120.186 119.800 -0.112 0.000 2.046 92 Q HA -0.198 4.139 4.340 -0.004 0.000 0.200 92 Q C 2.379 178.307 176.000 -0.120 0.000 0.975 92 Q CA 1.514 57.282 55.803 -0.057 0.000 0.836 92 Q CB -0.008 28.768 28.738 0.064 0.000 0.896 92 Q HN 0.472 nan 8.270 nan 0.000 0.428 93 I N 0.946 121.269 120.570 -0.410 0.000 2.087 93 I HA -0.375 3.792 4.170 -0.004 0.000 0.240 93 I C 2.625 178.721 176.117 -0.035 0.000 1.054 93 I CA 1.658 62.683 61.300 -0.458 0.000 1.311 93 I CB -0.402 37.112 38.000 -0.810 0.000 1.024 93 I HN 0.249 nan 8.210 nan 0.000 0.402 94 K N 0.871 121.230 120.400 -0.069 0.000 2.074 94 K HA -0.247 4.071 4.320 -0.004 0.000 0.209 94 K C 2.226 178.831 176.600 0.008 0.000 1.048 94 K CA 2.125 58.412 56.287 0.000 0.000 0.926 94 K CB -0.127 32.361 32.500 -0.020 0.000 0.713 94 K HN 0.446 nan 8.250 nan 0.000 0.444 95 S N 0.187 115.879 115.700 -0.013 0.000 2.453 95 S HA -0.063 4.404 4.470 -0.004 0.000 0.231 95 S C 1.646 176.238 174.600 -0.013 0.000 1.005 95 S CA 0.627 58.820 58.200 -0.013 0.000 0.949 95 S CB -0.200 62.986 63.200 -0.024 0.000 0.774 95 S HN 0.323 nan 8.310 nan 0.000 0.510 96 L N 0.948 122.169 121.223 -0.003 0.000 2.611 96 L HA 0.389 4.726 4.340 -0.004 0.000 0.229 96 L C 1.851 178.638 176.870 -0.139 0.000 1.137 96 L CA 0.362 55.177 54.840 -0.043 0.000 0.901 96 L CB -0.309 41.731 42.059 -0.031 0.000 1.098 96 L HN 0.578 nan 8.230 nan 0.000 0.456 97 G N -0.778 107.968 108.800 -0.090 0.000 2.195 97 G HA2 -0.282 3.675 3.960 -0.004 0.000 0.246 97 G HA3 -0.282 3.675 3.960 -0.004 0.000 0.246 97 G C 0.169 175.025 174.900 -0.073 0.000 0.984 97 G CA -0.515 44.527 45.100 -0.096 0.000 0.633 97 G HN 0.135 nan 8.290 nan 0.000 0.525 98 F N 1.600 121.637 119.950 0.145 0.000 2.459 98 F HA 0.460 4.984 4.527 -0.004 0.000 0.346 98 F C 1.369 177.215 175.800 0.076 0.000 1.128 98 F CA -0.145 57.933 58.000 0.131 0.000 1.268 98 F CB 0.806 39.831 39.000 0.042 0.000 1.161 98 F HN 0.199 nan 8.300 nan 0.000 0.583 99 N N 0.735 119.589 118.700 0.257 0.000 2.241 99 N HA 0.439 5.176 4.740 -0.004 0.000 0.238 99 N C -0.973 174.620 175.510 0.138 0.000 1.244 99 N CA 0.010 53.140 53.050 0.134 0.000 0.880 99 N CB 0.663 39.211 38.487 0.102 0.000 1.179 99 N HN 0.519 nan 8.380 nan 0.000 0.513 100 A N 0.262 123.163 122.820 0.135 0.000 2.589 100 A HA 0.710 5.028 4.320 -0.004 0.000 0.296 100 A C -1.624 176.087 177.584 0.212 0.000 1.062 100 A CA -0.658 51.484 52.037 0.175 0.000 0.686 100 A CB 1.086 20.159 19.000 0.121 0.000 1.282 100 A HN 0.151 nan 8.150 nan 0.000 0.404 101 I N 1.197 121.930 120.570 0.271 0.000 2.498 101 I HA 0.489 4.656 4.170 -0.004 0.000 0.290 101 I C 0.161 176.392 176.117 0.190 0.000 1.032 101 I CA -0.540 60.908 61.300 0.246 0.000 1.073 101 I CB 2.113 40.195 38.000 0.136 0.000 1.251 101 I HN 0.777 nan 8.210 nan 0.000 0.426 102 R N 5.665 126.217 120.500 0.085 0.000 2.265 102 R HA 0.528 4.866 4.340 -0.004 0.000 0.319 102 R C -1.503 174.768 176.300 -0.048 0.000 1.006 102 R CA -0.604 55.330 56.100 -0.276 0.000 0.880 102 R CB 0.997 30.947 30.300 -0.584 0.000 1.077 102 R HN 0.491 nan 8.270 nan 0.000 0.454 103 L N 7.938 129.121 121.223 -0.068 0.000 2.313 103 L HA 0.472 4.809 4.340 -0.004 0.000 0.273 103 L C -2.416 174.486 176.870 0.053 0.000 1.028 103 L CA -2.215 52.622 54.840 -0.005 0.000 0.871 103 L CB 1.614 43.618 42.059 -0.092 0.000 1.242 103 L HN 0.605 nan 8.230 nan 0.000 0.434 104 P HA 0.229 nan 4.420 nan 0.000 0.268 104 P C -1.274 176.098 177.300 0.120 0.000 1.205 104 P CA 0.274 63.386 63.100 0.019 0.000 0.771 104 P CB 0.452 32.016 31.700 -0.227 0.000 0.858 105 F N 1.048 121.002 119.950 0.005 0.000 2.664 105 F HA 0.769 5.295 4.527 -0.002 0.000 0.317 105 F C -0.926 174.878 175.800 0.005 0.000 1.108 105 F CA -1.306 56.667 58.000 -0.044 0.000 0.957 105 F CB 0.514 39.352 39.000 -0.270 0.000 1.365 105 F HN 0.444 nan 8.300 nan 0.000 0.475 106 c N -1.105 117.642 118.600 0.245 0.000 2.913 106 c HA 0.637 5.205 4.570 -0.004 0.000 0.322 106 c C 1.358 175.550 174.090 0.171 0.000 1.292 106 c CA 0.218 56.648 56.329 0.168 0.000 1.649 106 c CB 1.214 43.825 42.510 0.169 0.000 2.139 106 c HN 1.044 nan 8.230 nan 0.000 0.475 107 T N 0.359 114.970 114.554 0.096 0.000 2.665 107 T HA -0.188 4.160 4.350 -0.004 0.000 0.268 107 T C 1.527 176.233 174.700 0.010 0.000 1.035 107 T CA 2.395 64.501 62.100 0.010 0.000 1.151 107 T CB -0.360 68.488 68.868 -0.032 0.000 0.862 107 T HN 0.850 nan 8.240 nan 0.000 0.438 108 E N 0.529 120.753 120.200 0.040 0.000 2.106 108 E HA -0.080 4.267 4.350 -0.004 0.000 0.192 108 E C 2.522 179.060 176.600 -0.104 0.000 0.984 108 E CA 0.900 57.281 56.400 -0.032 0.000 0.806 108 E CB -0.064 29.619 29.700 -0.029 0.000 0.750 108 E HN 0.346 nan 8.360 nan 0.000 0.458 109 S N 0.251 115.965 115.700 0.024 0.000 2.419 109 S HA -0.132 4.335 4.470 -0.004 0.000 0.233 109 S C 1.877 176.423 174.600 -0.089 0.000 1.016 109 S CA 1.204 59.435 58.200 0.052 0.000 0.974 109 S CB 0.038 63.407 63.200 0.282 0.000 0.786 109 S HN 0.299 nan 8.310 nan 0.000 0.492 110 V N -1.661 118.159 119.914 -0.156 0.000 3.514 110 V HA 0.346 4.464 4.120 -0.004 0.000 0.301 110 V C -0.049 175.961 176.094 -0.139 0.000 1.346 110 V CA -0.290 61.869 62.300 -0.235 0.000 1.156 110 V CB -0.349 31.180 31.823 -0.490 0.000 1.029 110 V HN 0.025 nan 8.190 nan 0.000 0.428 111 K N 1.949 122.290 120.400 -0.098 0.000 2.130 111 K HA 0.548 4.865 4.320 -0.004 0.000 0.268 111 K C -2.787 173.772 176.600 -0.068 0.000 0.983 111 K CA -2.426 53.822 56.287 -0.065 0.000 0.893 111 K CB 1.169 33.646 32.500 -0.039 0.000 1.066 111 K HN 0.131 nan 8.250 nan 0.000 0.450 112 P HA 0.022 nan 4.420 nan 0.000 0.267 112 P C 0.709 177.982 177.300 -0.044 0.000 1.200 112 P CA 0.664 63.734 63.100 -0.051 0.000 0.772 112 P CB 0.446 32.121 31.700 -0.043 0.000 0.855 113 G N 0.876 109.653 108.800 -0.039 0.000 2.195 113 G HA2 -0.203 3.754 3.960 -0.004 0.000 0.246 113 G HA3 -0.203 3.754 3.960 -0.004 0.000 0.246 113 G C 0.222 175.097 174.900 -0.041 0.000 0.984 113 G CA 0.014 45.094 45.100 -0.032 0.000 0.633 113 G HN 0.617 nan 8.290 nan 0.000 0.525 114 T N 3.011 117.524 114.554 -0.069 0.000 2.794 114 T HA 0.505 4.852 4.350 -0.004 0.000 0.296 114 T C 0.159 174.831 174.700 -0.048 0.000 0.949 114 T CA -0.071 61.957 62.100 -0.119 0.000 1.101 114 T CB 1.410 70.121 68.868 -0.261 0.000 0.905 114 T HN 0.257 nan 8.240 nan 0.000 0.516 115 Q N 4.268 124.068 119.800 -0.001 0.000 2.261 115 Q HA 0.323 4.661 4.340 -0.004 0.000 0.252 115 Q C -2.152 173.929 176.000 0.135 0.000 0.915 115 Q CA -2.191 53.652 55.803 0.068 0.000 0.915 115 Q CB 1.137 29.917 28.738 0.069 0.000 1.204 115 Q HN 0.445 nan 8.270 nan 0.000 0.421 116 P HA 0.363 nan 4.420 nan 0.000 0.279 116 P C -0.572 176.797 177.300 0.115 0.000 1.252 116 P CA -0.403 62.779 63.100 0.137 0.000 0.811 116 P CB 1.222 32.977 31.700 0.092 0.000 1.035 117 I N 0.194 120.800 120.570 0.061 0.000 2.545 117 I HA 0.388 4.556 4.170 -0.004 0.000 0.292 117 I C 1.228 177.327 176.117 -0.030 0.000 1.040 117 I CA -0.276 61.044 61.300 0.033 0.000 1.068 117 I CB 0.841 38.852 38.000 0.019 0.000 1.251 117 I HN 0.801 nan 8.210 nan 0.000 0.424 118 G N 5.333 114.118 108.800 -0.025 0.000 2.144 118 G HA2 -0.168 3.789 3.960 -0.004 0.000 0.218 118 G HA3 -0.168 3.789 3.960 -0.004 0.000 0.218 118 G C 0.000 174.924 174.900 0.040 0.000 0.988 118 G CA -0.495 44.575 45.100 -0.049 0.000 0.659 118 G HN 0.476 nan 8.290 nan 0.000 0.522 119 I N 1.104 121.608 120.570 -0.110 0.000 2.472 119 I HA 0.295 4.463 4.170 -0.004 0.000 0.290 119 I C -0.109 175.788 176.117 -0.367 0.000 1.016 119 I CA -0.598 60.514 61.300 -0.314 0.000 1.348 119 I CB 1.256 38.832 38.000 -0.706 0.000 1.417 119 I HN 0.043 nan 8.210 nan 0.000 0.521 120 D N 5.440 125.612 120.400 -0.380 0.000 2.396 120 D HA 0.087 4.725 4.640 -0.004 0.000 0.225 120 D C 0.136 176.191 176.300 -0.408 0.000 1.121 120 D CA -0.215 53.420 54.000 -0.609 0.000 0.853 120 D CB 0.683 40.841 40.800 -1.070 0.000 1.043 120 D HN 0.338 nan 8.370 nan 0.000 0.500 121 Y N 1.648 121.879 120.300 -0.115 0.000 2.578 121 Y HA -0.022 4.526 4.550 -0.004 0.000 0.297 121 Y C 2.404 178.263 175.900 -0.068 0.000 1.176 121 Y CA 0.096 58.166 58.100 -0.050 0.000 1.315 121 Y CB 0.208 38.661 38.460 -0.012 0.000 1.031 121 Y HN 0.322 nan 8.280 nan 0.000 0.524 122 S N -0.178 115.510 115.700 -0.021 0.000 2.377 122 S HA -0.108 4.360 4.470 -0.004 0.000 0.223 122 S C 1.866 176.422 174.600 -0.074 0.000 1.030 122 S CA 0.927 59.094 58.200 -0.055 0.000 0.970 122 S CB -0.044 63.087 63.200 -0.116 0.000 0.830 122 S HN 0.428 nan 8.310 nan 0.000 0.473 123 K N 1.119 121.433 120.400 -0.143 0.000 2.288 123 K HA 0.081 4.399 4.320 -0.004 0.000 0.201 123 K C -0.126 176.463 176.600 -0.019 0.000 1.048 123 K CA 0.746 56.967 56.287 -0.111 0.000 0.956 123 K CB -0.155 32.241 32.500 -0.173 0.000 0.746 123 K HN 0.271 nan 8.250 nan 0.000 0.461 124 N N 0.781 119.502 118.700 0.034 0.000 2.696 124 N HA 0.072 4.810 4.740 -0.004 0.000 0.308 124 N C -2.234 173.426 175.510 0.250 0.000 1.915 124 N CA -1.026 52.133 53.050 0.182 0.000 0.906 124 N CB 1.242 39.840 38.487 0.184 0.000 1.284 124 N HN -0.034 nan 8.380 nan 0.000 0.488 125 P HA -0.131 nan 4.420 nan 0.000 0.221 125 P C 0.333 177.733 177.300 0.167 0.000 1.150 125 P CA 1.235 64.433 63.100 0.163 0.000 0.800 125 P CB 0.243 31.997 31.700 0.090 0.000 0.787 126 D N -0.333 120.196 120.400 0.214 0.000 2.363 126 D HA -0.070 4.567 4.640 -0.004 0.000 0.226 126 D C 1.656 178.059 176.300 0.172 0.000 1.020 126 D CA 0.398 54.517 54.000 0.200 0.000 0.892 126 D CB -1.040 39.922 40.800 0.269 0.000 0.900 126 D HN 0.254 nan 8.370 nan 0.000 0.531 127 L N -0.850 120.503 121.223 0.218 0.000 2.585 127 L HA 0.165 4.503 4.340 -0.004 0.000 0.226 127 L C 1.308 178.275 176.870 0.162 0.000 1.113 127 L CA -0.392 54.554 54.840 0.177 0.000 0.876 127 L CB -0.044 42.132 42.059 0.195 0.000 1.072 127 L HN -0.170 nan 8.230 nan 0.000 0.468 128 R N 0.997 121.512 120.500 0.024 0.000 2.585 128 R HA 0.069 4.407 4.340 -0.004 0.000 0.275 128 R C 1.177 177.353 176.300 -0.208 0.000 1.018 128 R CA 1.067 56.951 56.100 -0.360 0.000 1.072 128 R CB 0.248 30.354 30.300 -0.324 0.000 0.953 128 R HN 0.354 nan 8.270 nan 0.000 0.419 129 G N 2.424 111.068 108.800 -0.260 0.000 2.189 129 G HA2 -0.289 3.668 3.960 -0.004 0.000 0.267 129 G HA3 -0.289 3.668 3.960 -0.004 0.000 0.267 129 G C 0.212 175.078 174.900 -0.058 0.000 0.975 129 G CA 0.115 45.138 45.100 -0.129 0.000 0.644 129 G HN 0.448 nan 8.290 nan 0.000 0.537 130 L N 1.288 122.496 121.223 -0.026 0.000 2.357 130 L HA 0.502 4.839 4.340 -0.004 0.000 0.273 130 L C 0.776 177.659 176.870 0.020 0.000 1.080 130 L CA -0.794 54.044 54.840 -0.002 0.000 0.803 130 L CB 0.821 42.877 42.059 -0.005 0.000 1.174 130 L HN 0.379 nan 8.230 nan 0.000 0.443 131 D N -0.073 120.333 120.400 0.009 0.000 2.451 131 D HA 0.072 4.710 4.640 -0.004 0.000 0.259 131 D C 0.990 177.317 176.300 0.046 0.000 1.201 131 D CA -0.278 53.735 54.000 0.021 0.000 1.028 131 D CB 0.758 41.556 40.800 -0.003 0.000 1.095 131 D HN 0.508 nan 8.370 nan 0.000 0.539 132 S N -0.472 115.272 115.700 0.073 0.000 2.383 132 S HA -0.186 4.281 4.470 -0.004 0.000 0.227 132 S C 1.885 176.520 174.600 0.059 0.000 1.026 132 S CA 0.436 58.745 58.200 0.181 0.000 0.981 132 S CB -0.552 62.801 63.200 0.254 0.000 0.818 132 S HN 0.386 nan 8.310 nan 0.000 0.472 133 L N 1.957 123.162 121.223 -0.031 0.000 2.046 133 L HA -0.036 4.301 4.340 -0.004 0.000 0.208 133 L C 2.757 179.591 176.870 -0.060 0.000 1.077 133 L CA 1.750 56.546 54.840 -0.073 0.000 0.747 133 L CB -1.250 40.767 42.059 -0.070 0.000 0.896 133 L HN 0.392 nan 8.230 nan 0.000 0.432 134 Q N -1.000 118.773 119.800 -0.045 0.000 2.124 134 Q HA -0.185 4.152 4.340 -0.004 0.000 0.202 134 Q C 2.244 178.195 176.000 -0.082 0.000 0.977 134 Q CA 1.761 57.533 55.803 -0.051 0.000 0.850 134 Q CB -0.138 28.578 28.738 -0.037 0.000 0.901 134 Q HN 0.535 nan 8.270 nan 0.000 0.429 135 I N 0.059 120.592 120.570 -0.062 0.000 2.252 135 I HA -0.285 3.883 4.170 -0.004 0.000 0.245 135 I C 2.359 178.392 176.117 -0.139 0.000 1.102 135 I CA 1.009 62.242 61.300 -0.111 0.000 1.385 135 I CB -0.272 37.727 38.000 -0.002 0.000 1.064 135 I HN 0.298 nan 8.210 nan 0.000 0.414 136 M N 0.253 119.741 119.600 -0.187 0.000 2.080 136 M HA -0.262 4.216 4.480 -0.004 0.000 0.260 136 M C 2.213 178.361 176.300 -0.254 0.000 1.068 136 M CA 1.995 57.029 55.300 -0.444 0.000 1.109 136 M CB -0.478 31.657 32.600 -0.775 0.000 1.342 136 M HN 0.206 nan 8.290 nan 0.000 0.405 137 E N -0.065 120.064 120.200 -0.117 0.000 2.077 137 E HA -0.223 4.124 4.350 -0.004 0.000 0.193 137 E C 2.002 178.519 176.600 -0.140 0.000 0.989 137 E CA 1.216 57.538 56.400 -0.130 0.000 0.800 137 E CB -0.047 29.637 29.700 -0.028 0.000 0.746 137 E HN 0.356 nan 8.360 nan 0.000 0.452 138 K N 0.797 121.107 120.400 -0.150 0.000 2.026 138 K HA -0.150 4.167 4.320 -0.004 0.000 0.208 138 K C 2.037 178.509 176.600 -0.214 0.000 1.048 138 K CA 1.186 57.361 56.287 -0.187 0.000 0.929 138 K CB -0.066 32.200 32.500 -0.391 0.000 0.713 138 K HN 0.054 nan 8.250 nan 0.000 0.439 139 I N 0.706 121.087 120.570 -0.314 0.000 2.226 139 I HA -0.281 3.887 4.170 -0.004 0.000 0.245 139 I C 2.123 178.253 176.117 0.021 0.000 1.100 139 I CA 1.184 62.435 61.300 -0.082 0.000 1.374 139 I CB -0.141 37.809 38.000 -0.084 0.000 1.057 139 I HN 0.205 nan 8.210 nan 0.000 0.413 140 I N 0.474 120.965 120.570 -0.132 0.000 2.353 140 I HA -0.259 3.908 4.170 -0.004 0.000 0.248 140 I C 2.542 178.636 176.117 -0.038 0.000 1.119 140 I CA 0.991 62.190 61.300 -0.167 0.000 1.417 140 I CB -0.252 37.519 38.000 -0.382 0.000 1.078 140 I HN 0.128 nan 8.210 nan 0.000 0.421 141 K N 1.797 122.228 120.400 0.052 0.000 2.057 141 K HA -0.246 4.071 4.320 -0.004 0.000 0.207 141 K C 2.036 178.768 176.600 0.221 0.000 1.049 141 K CA 1.734 58.179 56.287 0.264 0.000 0.931 141 K CB -0.165 32.544 32.500 0.350 0.000 0.714 141 K HN -0.056 nan 8.250 nan 0.000 0.440 142 K N 0.265 120.812 120.400 0.245 0.000 2.057 142 K HA 0.039 4.357 4.320 -0.004 0.000 0.206 142 K C 1.837 178.545 176.600 0.180 0.000 1.050 142 K CA 1.565 58.017 56.287 0.276 0.000 0.935 142 K CB -0.738 32.067 32.500 0.509 0.000 0.715 142 K HN 0.199 nan 8.250 nan 0.000 0.439 143 A N 0.193 123.097 122.820 0.140 0.000 1.908 143 A HA -0.080 4.238 4.320 -0.004 0.000 0.218 143 A C 2.438 180.021 177.584 -0.002 0.000 1.181 143 A CA 2.045 54.111 52.037 0.049 0.000 0.627 143 A CB -1.481 17.519 19.000 -0.001 0.000 0.818 143 A HN 0.505 nan 8.150 nan 0.000 0.445 144 G N -0.360 108.429 108.800 -0.019 0.000 2.422 144 G HA2 -0.222 3.735 3.960 -0.004 0.000 0.218 144 G HA3 -0.222 3.735 3.960 -0.004 0.000 0.218 144 G C 1.072 176.156 174.900 0.306 0.000 1.146 144 G CA 1.181 46.254 45.100 -0.045 0.000 0.769 144 G HN 0.469 nan 8.290 nan 0.000 0.547 145 D N 0.419 120.967 120.400 0.246 0.000 2.218 145 D HA -0.041 4.596 4.640 -0.004 0.000 0.204 145 D C 2.290 178.684 176.300 0.158 0.000 0.976 145 D CA 0.531 54.662 54.000 0.219 0.000 0.853 145 D CB -0.087 40.812 40.800 0.166 0.000 0.939 145 D HN 0.323 nan 8.370 nan 0.000 0.481 146 L N -0.837 120.456 121.223 0.116 0.000 2.592 146 L HA 0.227 4.565 4.340 -0.004 0.000 0.227 146 L C 1.275 178.176 176.870 0.053 0.000 1.127 146 L CA 0.212 55.091 54.840 0.064 0.000 0.884 146 L CB 0.137 42.213 42.059 0.028 0.000 1.065 146 L HN 0.076 nan 8.230 nan 0.000 0.457 147 G N 1.150 110.009 108.800 0.098 0.000 2.149 147 G HA2 -0.268 3.690 3.960 -0.004 0.000 0.235 147 G HA3 -0.268 3.690 3.960 -0.004 0.000 0.235 147 G C 0.057 174.846 174.900 -0.185 0.000 1.018 147 G CA -0.241 44.892 45.100 0.055 0.000 0.728 147 G HN 0.292 nan 8.290 nan 0.000 0.508 148 I N 0.809 121.261 120.570 -0.197 0.000 2.315 148 I HA 0.433 4.600 4.170 -0.004 0.000 0.291 148 I C 0.443 176.354 176.117 -0.343 0.000 1.006 148 I CA -1.063 60.103 61.300 -0.225 0.000 1.265 148 I CB 0.548 38.504 38.000 -0.075 0.000 1.387 148 I HN -0.058 nan 8.210 nan 0.000 0.475 149 F N 5.725 125.617 119.950 -0.096 0.000 2.529 149 F HA 0.197 4.722 4.527 -0.005 0.000 0.365 149 F C 0.479 176.190 175.800 -0.147 0.000 1.102 149 F CA -0.116 57.781 58.000 -0.171 0.000 1.271 149 F CB 0.514 39.446 39.000 -0.113 0.000 1.120 149 F HN 0.055 nan 8.300 nan 0.000 0.579 150 V N 5.041 124.923 119.914 -0.054 0.000 2.495 150 V HA 0.378 4.495 4.120 -0.004 0.000 0.298 150 V C -0.755 175.183 176.094 -0.260 0.000 1.031 150 V CA -0.862 61.359 62.300 -0.132 0.000 0.871 150 V CB 1.808 33.511 31.823 -0.199 0.000 0.988 150 V HN 0.518 nan 8.190 nan 0.000 0.432 151 L N 6.447 127.495 121.223 -0.293 0.000 2.280 151 L HA 0.588 4.925 4.340 -0.004 0.000 0.287 151 L C -0.602 176.054 176.870 -0.357 0.000 1.023 151 L CA 0.140 54.691 54.840 -0.482 0.000 0.819 151 L CB 1.051 42.651 42.059 -0.765 0.000 1.212 151 L HN 0.534 nan 8.230 nan 0.000 0.420 152 L N 4.365 125.423 121.223 -0.275 0.000 2.326 152 L HA 0.403 4.741 4.340 -0.004 0.000 0.278 152 L C -0.598 176.437 176.870 0.274 0.000 1.092 152 L CA -0.328 54.523 54.840 0.018 0.000 0.810 152 L CB 1.184 43.300 42.059 0.095 0.000 1.153 152 L HN 0.646 nan 8.230 nan 0.000 0.439 153 D N 1.817 122.352 120.400 0.226 0.000 2.505 153 D HA 0.095 4.732 4.640 -0.004 0.000 0.250 153 D C -1.056 175.045 176.300 -0.332 0.000 1.164 153 D CA -0.465 53.616 54.000 0.135 0.000 0.870 153 D CB 0.826 41.706 40.800 0.134 0.000 1.160 153 D HN 0.193 nan 8.370 nan 0.000 0.549 154 Y N 3.795 123.777 120.300 -0.529 0.000 2.613 154 Y HA 0.190 4.738 4.550 -0.004 0.000 0.354 154 Y C 0.462 176.135 175.900 -0.378 0.000 1.063 154 Y CA -0.052 57.365 58.100 -1.139 0.000 1.384 154 Y CB 0.115 38.076 38.460 -0.832 0.000 1.199 154 Y HN 0.660 nan 8.280 nan 0.000 0.517 155 H N 3.652 122.605 119.070 -0.195 0.000 2.451 155 H HA 0.376 4.930 4.556 -0.004 0.000 0.294 155 H C -0.008 175.308 175.328 -0.021 0.000 1.028 155 H CA 0.802 56.823 56.048 -0.044 0.000 1.349 155 H CB 0.590 30.342 29.762 -0.016 0.000 1.444 155 H HN 0.502 nan 8.280 nan 0.000 0.538 156 R N -0.692 119.870 120.500 0.102 0.000 2.698 156 R HA 0.308 4.645 4.340 -0.004 0.000 0.275 156 R C 0.129 176.461 176.300 0.053 0.000 1.001 156 R CA -0.482 55.623 56.100 0.007 0.000 0.896 156 R CB 1.738 32.054 30.300 0.026 0.000 1.218 156 R HN 0.056 nan 8.270 nan 0.000 0.462 157 I N 0.624 121.145 120.570 -0.081 0.000 2.235 157 I HA -0.011 4.156 4.170 -0.004 0.000 0.241 157 I C 1.597 177.610 176.117 -0.173 0.000 1.085 157 I CA 1.147 62.350 61.300 -0.161 0.000 1.378 157 I CB -0.196 37.631 38.000 -0.288 0.000 1.076 157 I HN 0.749 nan 8.210 nan 0.000 0.415 158 G N -0.663 108.052 108.800 -0.141 0.000 2.525 158 G HA2 0.073 4.030 3.960 -0.004 0.000 0.276 158 G HA3 0.073 4.030 3.960 -0.004 0.000 0.276 158 G C -0.085 174.828 174.900 0.023 0.000 1.388 158 G CA -0.290 44.781 45.100 -0.048 0.000 1.050 158 G HN 0.422 nan 8.290 nan 0.000 0.520 159 c N -0.152 118.491 118.600 0.072 0.000 2.741 159 c HA 0.405 4.973 4.570 -0.004 0.000 0.267 159 c C 1.800 175.941 174.090 0.084 0.000 1.549 159 c CA 0.097 56.479 56.329 0.089 0.000 1.772 159 c CB -1.253 41.325 42.510 0.112 0.000 2.962 159 c HN 0.872 nan 8.230 nan 0.000 0.514 160 T N -2.506 112.116 114.554 0.112 0.000 3.010 160 T HA 0.243 4.590 4.350 -0.004 0.000 0.252 160 T C 0.138 174.990 174.700 0.252 0.000 0.963 160 T CA 0.379 62.578 62.100 0.165 0.000 0.952 160 T CB 0.163 69.138 68.868 0.177 0.000 1.182 160 T HN 0.710 nan 8.240 nan 0.000 0.495 161 H N -0.833 118.265 119.070 0.046 0.000 2.948 161 H HA 0.666 5.220 4.556 -0.004 0.000 0.315 161 H C -1.556 173.798 175.328 0.045 0.000 1.360 161 H CA -1.469 54.613 56.048 0.056 0.000 1.125 161 H CB 0.623 30.418 29.762 0.055 0.000 1.844 161 H HN 0.053 nan 8.280 nan 0.000 0.529 162 I N 2.287 122.843 120.570 -0.025 0.000 2.337 162 I HA 0.132 4.300 4.170 -0.004 0.000 0.291 162 I C -0.282 175.740 176.117 -0.158 0.000 1.046 162 I CA -0.233 61.002 61.300 -0.108 0.000 1.324 162 I CB 0.813 38.825 38.000 0.020 0.000 1.409 162 I HN 0.520 nan 8.210 nan 0.000 0.494 163 E N 8.970 128.956 120.200 -0.358 0.000 2.374 163 E HA 0.115 4.462 4.350 -0.004 0.000 0.260 163 E C -1.576 174.701 176.600 -0.538 0.000 1.101 163 E CA -1.332 54.831 56.400 -0.394 0.000 0.907 163 E CB 0.195 29.650 29.700 -0.408 0.000 1.014 163 E HN 0.344 nan 8.360 nan 0.000 0.427 164 P HA -0.048 nan 4.420 nan 0.000 0.222 164 P C -0.092 176.740 177.300 -0.780 0.000 1.153 164 P CA 1.067 63.446 63.100 -1.201 0.000 0.798 164 P CB 0.557 31.667 31.700 -0.983 0.000 0.796 165 L N -2.089 118.717 121.223 -0.695 0.000 2.260 165 L HA 0.399 4.736 4.340 -0.004 0.000 0.265 165 L C 0.622 177.103 176.870 -0.649 0.000 1.015 165 L CA -1.163 53.227 54.840 -0.750 0.000 0.826 165 L CB 1.112 42.395 42.059 -1.295 0.000 1.373 165 L HN -0.072 nan 8.230 nan 0.000 0.450 166 W N -0.056 120.945 121.300 -0.499 0.000 3.305 166 W HA 0.403 5.060 4.660 -0.005 0.000 0.392 166 W C -0.540 175.755 176.519 -0.374 0.000 1.121 166 W CA -0.686 56.261 57.345 -0.663 0.000 1.909 166 W CB -0.629 28.435 29.460 -0.660 0.000 1.065 166 W HN 0.361 nan 8.180 nan 0.000 0.714 167 Y N -2.755 117.204 120.300 -0.569 0.000 2.871 167 Y HA 0.820 5.367 4.550 -0.005 0.000 0.331 167 Y C -0.747 175.021 175.900 -0.219 0.000 1.378 167 Y CA -1.743 56.209 58.100 -0.247 0.000 1.079 167 Y CB 0.801 39.080 38.460 -0.301 0.000 1.441 167 Y HN -0.232 nan 8.280 nan 0.000 0.446 168 T N -0.184 114.446 114.554 0.128 0.000 2.821 168 T HA 0.205 4.552 4.350 -0.004 0.000 0.306 168 T C 0.130 174.933 174.700 0.172 0.000 1.313 168 T CA -0.192 61.937 62.100 0.048 0.000 1.012 168 T CB 1.691 70.610 68.868 0.084 0.000 1.298 168 T HN 0.838 nan 8.240 nan 0.000 0.502 169 E N 0.276 120.536 120.200 0.100 0.000 2.338 169 E HA -0.064 4.284 4.350 -0.004 0.000 0.197 169 E C 0.388 177.051 176.600 0.105 0.000 1.007 169 E CA 1.183 57.641 56.400 0.097 0.000 0.849 169 E CB 0.152 29.885 29.700 0.056 0.000 0.774 169 E HN 0.394 nan 8.360 nan 0.000 0.506 170 D N -0.573 119.909 120.400 0.137 0.000 2.407 170 D HA 0.114 4.752 4.640 -0.004 0.000 0.208 170 D C -0.907 175.545 176.300 0.254 0.000 1.083 170 D CA 0.115 54.208 54.000 0.156 0.000 0.844 170 D CB 0.453 41.334 40.800 0.136 0.000 0.967 170 D HN 0.096 nan 8.370 nan 0.000 0.506 171 F N 1.894 121.899 119.950 0.092 0.000 2.612 171 F HA 0.190 4.714 4.527 -0.005 0.000 0.332 171 F C 0.097 175.992 175.800 0.157 0.000 1.167 171 F CA -0.913 57.164 58.000 0.128 0.000 0.970 171 F CB 1.058 40.144 39.000 0.144 0.000 1.234 171 F HN -0.287 nan 8.300 nan 0.000 0.453 172 S N 2.969 118.636 115.700 -0.056 0.000 2.645 172 S HA 0.190 4.658 4.470 -0.004 0.000 0.266 172 S C 1.263 175.897 174.600 0.057 0.000 1.258 172 S CA -0.087 58.103 58.200 -0.016 0.000 0.990 172 S CB 1.408 64.562 63.200 -0.077 0.000 0.967 172 S HN 0.876 nan 8.310 nan 0.000 0.556 173 E N 0.563 120.799 120.200 0.061 0.000 2.097 173 E HA -0.306 4.041 4.350 -0.004 0.000 0.196 173 E C 1.826 178.569 176.600 0.238 0.000 1.000 173 E CA 1.718 58.281 56.400 0.271 0.000 0.804 173 E CB -0.277 29.609 29.700 0.311 0.000 0.740 173 E HN 0.866 nan 8.360 nan 0.000 0.454 174 E N -0.002 120.251 120.200 0.089 0.000 2.118 174 E HA -0.234 4.114 4.350 -0.004 0.000 0.195 174 E C 1.562 178.182 176.600 0.033 0.000 0.992 174 E CA 1.553 57.994 56.400 0.068 0.000 0.804 174 E CB 0.006 29.713 29.700 0.012 0.000 0.741 174 E HN 0.330 nan 8.360 nan 0.000 0.458 175 D N -0.075 120.246 120.400 -0.132 0.000 2.117 175 D HA -0.162 4.476 4.640 -0.004 0.000 0.197 175 D C 1.643 177.859 176.300 -0.140 0.000 0.987 175 D CA 0.758 54.533 54.000 -0.375 0.000 0.829 175 D CB -0.463 39.643 40.800 -1.158 0.000 0.961 175 D HN 0.206 nan 8.370 nan 0.000 0.460 176 F N 1.308 121.234 119.950 -0.042 0.000 2.095 176 F HA -0.166 4.359 4.527 -0.003 0.000 0.298 176 F C 2.270 178.368 175.800 0.497 0.000 1.104 176 F CA 1.236 59.523 58.000 0.478 0.000 1.232 176 F CB -0.202 39.089 39.000 0.485 0.000 0.987 176 F HN -0.127 nan 8.300 nan 0.000 0.475 177 I N 0.250 121.172 120.570 0.588 0.000 2.226 177 I HA -0.349 3.818 4.170 -0.004 0.000 0.245 177 I C 1.943 178.259 176.117 0.332 0.000 1.100 177 I CA 1.227 62.809 61.300 0.469 0.000 1.374 177 I CB -0.601 37.601 38.000 0.337 0.000 1.057 177 I HN 0.185 nan 8.210 nan 0.000 0.413 178 N N 0.312 119.146 118.700 0.223 0.000 2.223 178 N HA -0.129 4.609 4.740 -0.004 0.000 0.185 178 N C 1.816 177.428 175.510 0.169 0.000 1.016 178 N CA 1.635 54.779 53.050 0.157 0.000 0.863 178 N CB -0.562 37.976 38.487 0.085 0.000 0.983 178 N HN 0.335 nan 8.380 nan 0.000 0.429 179 T N -0.349 114.327 114.554 0.204 0.000 2.737 179 T HA -0.118 4.229 4.350 -0.004 0.000 0.265 179 T C 1.641 176.415 174.700 0.122 0.000 1.038 179 T CA 0.866 63.050 62.100 0.141 0.000 1.144 179 T CB -0.449 68.528 68.868 0.182 0.000 0.866 179 T HN 0.384 nan 8.240 nan 0.000 0.434 180 W N 1.106 122.502 121.300 0.161 0.000 2.338 180 W HA -0.051 4.606 4.660 -0.005 0.000 0.304 180 W C 2.091 178.686 176.519 0.127 0.000 1.212 180 W CA 0.279 57.734 57.345 0.184 0.000 1.264 180 W CB -0.339 29.267 29.460 0.245 0.000 1.142 180 W HN 0.214 nan 8.180 nan 0.000 0.512 181 I N 0.095 120.885 120.570 0.366 0.000 2.179 181 I HA -0.315 3.853 4.170 -0.004 0.000 0.242 181 I C 2.154 178.353 176.117 0.136 0.000 1.088 181 I CA 1.524 62.942 61.300 0.198 0.000 1.357 181 I CB -0.656 37.423 38.000 0.132 0.000 1.051 181 I HN 0.027 nan 8.210 nan 0.000 0.409 182 E N 0.379 120.649 120.200 0.117 0.000 2.033 182 E HA -0.229 4.119 4.350 -0.004 0.000 0.199 182 E C 2.322 178.964 176.600 0.069 0.000 1.011 182 E CA 1.814 58.247 56.400 0.055 0.000 0.815 182 E CB -0.246 29.467 29.700 0.022 0.000 0.755 182 E HN 0.272 nan 8.360 nan 0.000 0.451 183 V N 1.383 121.369 119.914 0.120 0.000 2.287 183 V HA -0.322 3.796 4.120 -0.004 0.000 0.248 183 V C 2.340 178.673 176.094 0.398 0.000 1.053 183 V CA 2.003 64.440 62.300 0.228 0.000 1.027 183 V CB -0.818 31.025 31.823 0.033 0.000 0.646 183 V HN 0.367 nan 8.190 nan 0.000 0.447 184 A N -0.582 122.432 122.820 0.324 0.000 1.902 184 A HA -0.227 4.091 4.320 -0.004 0.000 0.217 184 A C 2.302 179.807 177.584 -0.131 0.000 1.181 184 A CA 1.869 53.849 52.037 -0.095 0.000 0.623 184 A CB -0.418 18.409 19.000 -0.289 0.000 0.818 184 A HN 0.541 nan 8.150 nan 0.000 0.443 185 K N -0.891 119.489 120.400 -0.033 0.000 2.097 185 K HA -0.136 4.182 4.320 -0.004 0.000 0.205 185 K C 2.375 178.957 176.600 -0.030 0.000 1.050 185 K CA 1.380 57.641 56.287 -0.043 0.000 0.938 185 K CB -0.147 32.335 32.500 -0.031 0.000 0.718 185 K HN 0.528 nan 8.250 nan 0.000 0.442 186 R N 0.244 120.713 120.500 -0.052 0.000 2.055 186 R HA -0.048 4.289 4.340 -0.004 0.000 0.226 186 R C 1.812 178.026 176.300 -0.144 0.000 1.135 186 R CA 1.223 57.201 56.100 -0.203 0.000 0.959 186 R CB -0.086 29.940 30.300 -0.457 0.000 0.854 186 R HN 0.045 nan 8.270 nan 0.000 0.431 187 F N 0.108 120.219 119.950 0.267 0.000 2.743 187 F HA 0.253 4.779 4.527 -0.001 0.000 0.297 187 F C 2.134 178.334 175.800 0.666 0.000 1.131 187 F CA 0.728 58.997 58.000 0.448 0.000 1.426 187 F CB -0.188 38.980 39.000 0.279 0.000 1.116 187 F HN 0.211 nan 8.300 nan 0.000 0.583 188 G N 0.052 109.209 108.800 0.594 0.000 2.498 188 G HA2 -0.206 3.752 3.960 -0.004 0.000 0.219 188 G HA3 -0.206 3.752 3.960 -0.004 0.000 0.219 188 G C 1.658 176.894 174.900 0.560 0.000 1.119 188 G CA 0.359 45.785 45.100 0.544 0.000 0.766 188 G HN 0.280 nan 8.290 nan 0.000 0.552 189 K N -0.655 119.949 120.400 0.340 0.000 2.486 189 K HA 0.067 4.385 4.320 -0.004 0.000 0.194 189 K C -0.408 176.235 176.600 0.073 0.000 1.033 189 K CA 0.049 56.408 56.287 0.120 0.000 1.004 189 K CB 0.094 32.538 32.500 -0.093 0.000 0.798 189 K HN 0.406 nan 8.250 nan 0.000 0.495 190 Y N 0.901 121.390 120.300 0.315 0.000 2.335 190 Y HA 0.012 4.559 4.550 -0.004 0.000 0.339 190 Y C 1.158 177.228 175.900 0.282 0.000 0.987 190 Y CA -1.278 56.967 58.100 0.242 0.000 1.140 190 Y CB 0.596 39.159 38.460 0.173 0.000 1.173 190 Y HN 0.161 nan 8.280 nan 0.000 0.486 191 W N 4.026 125.539 121.300 0.354 0.000 2.374 191 W HA -0.176 4.481 4.660 -0.006 0.000 0.288 191 W C 0.589 177.392 176.519 0.472 0.000 1.218 191 W CA 1.582 59.147 57.345 0.366 0.000 1.245 191 W CB -0.256 29.344 29.460 0.234 0.000 1.126 191 W HN 0.629 nan 8.180 nan 0.000 0.545 192 N N 1.590 119.868 118.700 -0.703 0.000 2.398 192 N HA -0.030 4.708 4.740 -0.004 0.000 0.188 192 N C -0.003 175.366 175.510 -0.234 0.000 1.122 192 N CA 0.197 52.712 53.050 -0.891 0.000 0.866 192 N CB -0.647 36.914 38.487 -1.544 0.000 0.970 192 N HN -0.020 nan 8.380 nan 0.000 0.462 193 V N 3.146 123.014 119.914 -0.077 0.000 2.405 193 V HA 0.076 4.193 4.120 -0.004 0.000 0.264 193 V C 1.844 177.657 176.094 -0.468 0.000 1.048 193 V CA -0.483 61.679 62.300 -0.231 0.000 0.966 193 V CB 0.429 32.194 31.823 -0.097 0.000 1.015 193 V HN 0.289 nan 8.190 nan 0.000 0.477 194 I N 2.365 122.524 120.570 -0.685 0.000 3.059 194 I HA 0.529 4.696 4.170 -0.004 0.000 0.270 194 I C 0.954 176.549 176.117 -0.869 0.000 1.238 194 I CA 0.941 61.644 61.300 -0.996 0.000 1.478 194 I CB -0.076 37.374 38.000 -0.917 0.000 1.097 194 I HN 0.695 nan 8.210 nan 0.000 0.455 195 G N 1.082 109.173 108.800 -1.181 0.000 2.334 195 G HA2 0.454 4.412 3.960 -0.004 0.000 0.249 195 G HA3 0.454 4.412 3.960 -0.004 0.000 0.249 195 G C -1.754 172.628 174.900 -0.864 0.000 1.327 195 G CA -0.257 44.133 45.100 -1.182 0.000 0.979 195 G HN 0.557 nan 8.290 nan 0.000 0.471 196 A N -0.068 122.526 122.820 -0.376 0.000 2.335 196 A HA 0.654 4.971 4.320 -0.004 0.000 0.304 196 A C -1.110 176.443 177.584 -0.052 0.000 1.118 196 A CA -0.151 51.720 52.037 -0.277 0.000 0.757 196 A CB 1.600 20.184 19.000 -0.694 0.000 1.188 196 A HN 0.640 nan 8.150 nan 0.000 0.460 197 D N 3.648 124.129 120.400 0.136 0.000 2.441 197 D HA 0.261 4.899 4.640 -0.004 0.000 0.221 197 D C 1.220 177.821 176.300 0.503 0.000 1.156 197 D CA -0.237 53.924 54.000 0.267 0.000 0.896 197 D CB 0.316 41.208 40.800 0.153 0.000 1.028 197 D HN 0.498 nan 8.370 nan 0.000 0.509 198 L N 2.412 123.910 121.223 0.458 0.000 2.034 198 L HA -0.168 4.169 4.340 -0.004 0.000 0.217 198 L C 1.476 178.933 176.870 0.979 0.000 1.077 198 L CA 1.306 56.543 54.840 0.663 0.000 0.769 198 L CB -0.303 42.071 42.059 0.526 0.000 0.890 198 L HN 0.339 nan 8.230 nan 0.000 0.435 199 K N -0.038 120.736 120.400 0.623 0.000 2.589 199 K HA 0.109 4.427 4.320 -0.004 0.000 0.253 199 K C -1.377 175.224 176.600 0.002 0.000 0.974 199 K CA -0.398 56.073 56.287 0.307 0.000 0.835 199 K CB 1.365 33.900 32.500 0.058 0.000 1.272 199 K HN -0.007 nan 8.250 nan 0.000 0.444 200 N N 3.213 121.896 118.700 -0.028 0.000 2.483 200 N HA -0.042 4.695 4.740 -0.004 0.000 0.264 200 N C -0.815 174.544 175.510 -0.251 0.000 1.197 200 N CA 0.826 53.794 53.050 -0.136 0.000 0.927 200 N CB 0.458 38.726 38.487 -0.365 0.000 1.065 200 N HN 0.666 nan 8.380 nan 0.000 0.461 201 E N 0.050 120.091 120.200 -0.265 0.000 2.197 201 E HA -0.174 4.173 4.350 -0.004 0.000 0.184 201 E C -2.285 174.176 176.600 -0.232 0.000 1.439 201 E CA -0.211 56.071 56.400 -0.197 0.000 0.688 201 E CB -1.002 28.717 29.700 0.032 0.000 1.090 201 E HN 0.574 nan 8.360 nan 0.000 0.341 202 P HA -0.087 nan 4.420 nan 0.000 0.264 202 P C -0.174 176.899 177.300 -0.379 0.000 1.183 202 P CA 1.000 63.769 63.100 -0.553 0.000 0.763 202 P CB 0.476 31.691 31.700 -0.808 0.000 0.807 203 H N -0.778 117.966 119.070 -0.543 0.000 3.001 203 H HA 0.575 5.128 4.556 -0.004 0.000 0.266 203 H C -1.254 173.761 175.328 -0.521 0.000 1.532 203 H CA -0.920 54.725 56.048 -0.671 0.000 1.187 203 H CB 0.299 29.192 29.762 -1.447 0.000 1.881 203 H HN 0.204 nan 8.280 nan 0.000 0.643 204 S N -0.224 115.279 115.700 -0.329 0.000 2.638 204 S HA 0.435 4.902 4.470 -0.004 0.000 0.302 204 S C 0.681 175.249 174.600 -0.052 0.000 1.096 204 S CA -0.089 58.017 58.200 -0.156 0.000 0.953 204 S CB 1.934 65.201 63.200 0.111 0.000 1.107 204 S HN 0.672 nan 8.310 nan 0.000 0.503 205 V N -1.402 118.486 119.914 -0.043 0.000 3.330 205 V HA 0.416 4.534 4.120 -0.004 0.000 0.309 205 V C 0.144 176.252 176.094 0.024 0.000 1.481 205 V CA 0.069 62.375 62.300 0.010 0.000 1.068 205 V CB -0.480 31.317 31.823 -0.042 0.000 0.935 205 V HN 0.888 nan 8.190 nan 0.000 0.453 206 T N -2.818 111.751 114.554 0.026 0.000 2.812 206 T HA 0.666 5.013 4.350 -0.004 0.000 0.294 206 T C -0.243 174.456 174.700 -0.001 0.000 1.159 206 T CA -0.282 61.818 62.100 0.001 0.000 1.008 206 T CB 1.801 70.647 68.868 -0.037 0.000 1.289 206 T HN 0.196 nan 8.240 nan 0.000 0.514 207 S N 2.094 117.752 115.700 -0.070 0.000 2.632 207 S HA 0.620 5.088 4.470 -0.004 0.000 0.271 207 S C -2.544 171.848 174.600 -0.347 0.000 1.260 207 S CA -1.037 57.051 58.200 -0.185 0.000 1.010 207 S CB 0.332 63.434 63.200 -0.164 0.000 0.965 207 S HN 0.696 nan 8.310 nan 0.000 0.534 208 P HA 0.220 nan 4.420 nan 0.000 0.271 208 P C -1.867 175.252 177.300 -0.301 0.000 1.218 208 P CA -1.163 61.588 63.100 -0.583 0.000 0.780 208 P CB -0.036 31.212 31.700 -0.753 0.000 0.901 209 P HA 0.116 nan 4.420 nan 0.000 0.259 209 P C 1.069 178.380 177.300 0.017 0.000 1.233 209 P CA 0.287 63.414 63.100 0.044 0.000 0.827 209 P CB 0.075 31.841 31.700 0.110 0.000 1.154 210 A N 1.581 124.364 122.820 -0.061 0.000 1.917 210 A HA -0.123 4.195 4.320 -0.004 0.000 0.219 210 A C 2.439 179.982 177.584 -0.069 0.000 1.182 210 A CA 2.205 54.217 52.037 -0.041 0.000 0.633 210 A CB -1.494 17.474 19.000 -0.053 0.000 0.819 210 A HN 0.233 nan 8.150 nan 0.000 0.448 211 A N -1.378 121.332 122.820 -0.184 0.000 2.032 211 A HA -0.145 4.172 4.320 -0.004 0.000 0.221 211 A C 1.970 179.458 177.584 -0.162 0.000 1.165 211 A CA 1.713 53.635 52.037 -0.193 0.000 0.645 211 A CB -0.855 18.008 19.000 -0.229 0.000 0.807 211 A HN 0.642 nan 8.150 nan 0.000 0.453 212 Y N 0.481 120.794 120.300 0.022 0.000 2.421 212 Y HA -0.076 4.472 4.550 -0.004 0.000 0.292 212 Y C 2.496 178.421 175.900 0.041 0.000 1.136 212 Y CA 1.560 59.691 58.100 0.051 0.000 1.255 212 Y CB -0.264 38.223 38.460 0.045 0.000 0.991 212 Y HN 0.506 nan 8.280 nan 0.000 0.552 213 T N -5.350 109.292 114.554 0.147 0.000 3.130 213 T HA 0.046 4.394 4.350 -0.004 0.000 0.288 213 T C 0.776 175.507 174.700 0.052 0.000 0.936 213 T CA 0.298 62.459 62.100 0.101 0.000 0.897 213 T CB -0.256 68.668 68.868 0.094 0.000 1.178 213 T HN 0.220 nan 8.240 nan 0.000 0.543 214 D N 1.931 122.346 120.400 0.026 0.000 2.336 214 D HA 0.249 4.886 4.640 -0.004 0.000 0.229 214 D C 1.812 178.108 176.300 -0.007 0.000 1.061 214 D CA 0.602 54.604 54.000 0.003 0.000 0.875 214 D CB -0.839 39.952 40.800 -0.015 0.000 0.904 214 D HN 0.592 nan 8.370 nan 0.000 0.525 215 G N 0.247 109.047 108.800 0.001 0.000 2.196 215 G HA2 -0.382 3.575 3.960 -0.004 0.000 0.268 215 G HA3 -0.382 3.575 3.960 -0.004 0.000 0.268 215 G C 1.140 175.999 174.900 -0.069 0.000 0.975 215 G CA 1.228 46.320 45.100 -0.013 0.000 0.648 215 G HN 0.658 nan 8.290 nan 0.000 0.538 216 T N -2.364 112.139 114.554 -0.085 0.000 3.081 216 T HA 0.527 4.874 4.350 -0.004 0.000 0.250 216 T C 1.111 175.685 174.700 -0.210 0.000 1.100 216 T CA 1.161 63.178 62.100 -0.139 0.000 1.038 216 T CB 0.986 69.791 68.868 -0.105 0.000 0.962 216 T HN 1.580 nan 8.240 nan 0.000 0.516 217 G N 0.119 108.813 108.800 -0.177 0.000 2.660 217 G HA2 0.648 4.605 3.960 -0.004 0.000 0.294 217 G HA3 0.648 4.605 3.960 -0.004 0.000 0.294 217 G C -0.824 173.992 174.900 -0.139 0.000 1.369 217 G CA -0.641 44.330 45.100 -0.215 0.000 0.912 217 G HN 0.445 nan 8.290 nan 0.000 0.479 218 A N 0.345 123.069 122.820 -0.160 0.000 2.462 218 A HA 0.676 4.994 4.320 -0.004 0.000 0.243 218 A C 0.963 178.641 177.584 0.156 0.000 1.076 218 A CA 0.791 52.852 52.037 0.039 0.000 0.773 218 A CB 0.015 19.015 19.000 0.000 0.000 1.010 218 A HN 1.663 nan 8.150 nan 0.000 0.493 219 T N -1.226 113.490 114.554 0.270 0.000 2.773 219 T HA 0.712 5.059 4.350 -0.004 0.000 0.278 219 T C -0.925 174.028 174.700 0.422 0.000 1.011 219 T CA -0.645 61.657 62.100 0.338 0.000 1.014 219 T CB 1.573 70.622 68.868 0.301 0.000 1.293 219 T HN 1.063 nan 8.240 nan 0.000 0.554 220 W N 0.075 121.468 121.300 0.154 0.000 3.216 220 W HA 0.476 5.134 4.660 -0.004 0.000 0.335 220 W C 0.551 176.972 176.519 -0.164 0.000 1.077 220 W CA -0.331 57.054 57.345 0.066 0.000 1.252 220 W CB 0.843 30.388 29.460 0.143 0.000 1.312 220 W HN 1.540 nan 8.180 nan 0.000 0.446 221 G N 4.654 113.406 108.800 -0.080 0.000 2.143 221 G HA2 -0.325 3.632 3.960 -0.004 0.000 0.248 221 G HA3 -0.325 3.632 3.960 -0.004 0.000 0.248 221 G C 0.741 175.334 174.900 -0.512 0.000 0.991 221 G CA 0.515 45.082 45.100 -0.888 0.000 0.689 221 G HN 0.436 nan 8.290 nan 0.000 0.522 222 M N 0.049 119.565 119.600 -0.140 0.000 2.394 222 M HA 0.177 4.654 4.480 -0.004 0.000 0.264 222 M C 2.050 178.342 176.300 -0.014 0.000 1.073 222 M CA 1.637 56.917 55.300 -0.034 0.000 1.111 222 M CB -1.135 31.506 32.600 0.068 0.000 1.401 222 M HN 1.536 nan 8.290 nan 0.000 0.448 223 G N 2.539 111.325 108.800 -0.023 0.000 2.212 223 G HA2 -0.253 3.705 3.960 -0.004 0.000 0.255 223 G HA3 -0.253 3.705 3.960 -0.004 0.000 0.255 223 G C -0.189 174.735 174.900 0.041 0.000 1.062 223 G CA 0.378 45.494 45.100 0.026 0.000 0.815 223 G HN 0.503 nan 8.290 nan 0.000 0.497 224 N N -0.155 118.576 118.700 0.050 0.000 2.577 224 N HA 0.553 5.290 4.740 -0.004 0.000 0.275 224 N C -1.132 174.440 175.510 0.103 0.000 1.091 224 N CA -2.034 51.059 53.050 0.073 0.000 0.843 224 N CB 1.812 40.350 38.487 0.085 0.000 1.295 224 N HN -0.076 nan 8.380 nan 0.000 0.530 225 P HA -0.068 nan 4.420 nan 0.000 0.221 225 P C 0.820 178.265 177.300 0.242 0.000 1.145 225 P CA 0.835 64.013 63.100 0.130 0.000 0.795 225 P CB 0.301 32.048 31.700 0.078 0.000 0.775 226 A N -0.441 122.486 122.820 0.178 0.000 1.969 226 A HA -0.114 4.204 4.320 -0.004 0.000 0.218 226 A C 2.042 179.784 177.584 0.263 0.000 1.169 226 A CA 2.314 54.455 52.037 0.173 0.000 0.635 226 A CB -1.417 17.637 19.000 0.090 0.000 0.810 226 A HN 0.363 nan 8.150 nan 0.000 0.445 227 T N -4.387 110.340 114.554 0.289 0.000 2.975 227 T HA 0.165 4.512 4.350 -0.004 0.000 0.257 227 T C -0.243 174.746 174.700 0.482 0.000 1.003 227 T CA -0.084 62.198 62.100 0.302 0.000 0.932 227 T CB 0.015 68.978 68.868 0.158 0.000 1.087 227 T HN 0.098 nan 8.240 nan 0.000 0.512 228 D N 1.649 122.278 120.400 0.381 0.000 2.336 228 D HA 0.094 4.732 4.640 -0.004 0.000 0.249 228 D C 0.420 176.746 176.300 0.043 0.000 1.213 228 D CA -0.512 53.590 54.000 0.169 0.000 0.870 228 D CB 0.481 41.278 40.800 -0.004 0.000 1.076 228 D HN 0.368 nan 8.370 nan 0.000 0.483 229 W N 4.937 126.151 121.300 -0.144 0.000 2.363 229 W HA -0.229 4.428 4.660 -0.005 0.000 0.296 229 W C 1.444 177.559 176.519 -0.673 0.000 1.212 229 W CA 0.836 57.943 57.345 -0.396 0.000 1.260 229 W CB 0.189 29.566 29.460 -0.137 0.000 1.131 229 W HN 0.402 nan 8.180 nan 0.000 0.530 230 N N 1.289 119.298 118.700 -1.151 0.000 2.149 230 N HA -0.248 4.490 4.740 -0.004 0.000 0.188 230 N C 1.840 176.849 175.510 -0.835 0.000 1.019 230 N CA 2.032 54.259 53.050 -1.373 0.000 0.857 230 N CB -1.279 36.291 38.487 -1.528 0.000 0.997 230 N HN 0.304 nan 8.380 nan 0.000 0.426 231 L N 0.291 121.155 121.223 -0.598 0.000 2.131 231 L HA 0.106 4.444 4.340 -0.004 0.000 0.206 231 L C 2.861 179.415 176.870 -0.526 0.000 1.087 231 L CA 0.881 55.473 54.840 -0.414 0.000 0.767 231 L CB -0.526 41.397 42.059 -0.226 0.000 0.917 231 L HN 0.182 nan 8.230 nan 0.000 0.441 232 A N 0.506 122.869 122.820 -0.761 0.000 1.902 232 A HA -0.187 4.130 4.320 -0.004 0.000 0.217 232 A C 2.544 179.555 177.584 -0.955 0.000 1.181 232 A CA 1.803 53.235 52.037 -1.009 0.000 0.623 232 A CB -0.705 17.109 19.000 -1.976 0.000 0.818 232 A HN 0.380 nan 8.150 nan 0.000 0.443 233 A N -0.169 121.875 122.820 -1.293 0.000 1.972 233 A HA -0.185 4.132 4.320 -0.004 0.000 0.219 233 A C 1.874 179.098 177.584 -0.599 0.000 1.169 233 A CA 1.734 53.102 52.037 -1.115 0.000 0.635 233 A CB -0.528 17.675 19.000 -1.329 0.000 0.810 233 A HN 0.669 nan 8.150 nan 0.000 0.446 234 E N -0.486 119.406 120.200 -0.513 0.000 2.051 234 E HA -0.183 4.164 4.350 -0.004 0.000 0.192 234 E C 2.353 178.812 176.600 -0.235 0.000 0.991 234 E CA 1.232 57.447 56.400 -0.309 0.000 0.799 234 E CB -0.175 29.377 29.700 -0.246 0.000 0.748 234 E HN 0.547 nan 8.360 nan 0.000 0.449 235 R N 0.329 120.677 120.500 -0.255 0.000 2.066 235 R HA -0.056 4.281 4.340 -0.004 0.000 0.232 235 R C 2.437 178.674 176.300 -0.105 0.000 1.131 235 R CA 1.066 57.075 56.100 -0.152 0.000 0.955 235 R CB -0.272 29.946 30.300 -0.137 0.000 0.851 235 R HN 0.189 nan 8.270 nan 0.000 0.432 236 I N -0.026 120.458 120.570 -0.143 0.000 2.202 236 I HA -0.159 4.009 4.170 -0.004 0.000 0.242 236 I C 2.600 178.678 176.117 -0.066 0.000 1.091 236 I CA 1.439 62.730 61.300 -0.015 0.000 1.368 236 I CB -0.755 37.283 38.000 0.064 0.000 1.058 236 I HN 0.291 nan 8.210 nan 0.000 0.410 237 G N 1.005 109.718 108.800 -0.144 0.000 2.476 237 G HA2 -0.276 3.682 3.960 -0.004 0.000 0.218 237 G HA3 -0.276 3.682 3.960 -0.004 0.000 0.218 237 G C 1.734 176.584 174.900 -0.083 0.000 1.164 237 G CA 0.862 45.882 45.100 -0.134 0.000 0.768 237 G HN 0.310 nan 8.290 nan 0.000 0.560 238 K N 0.474 120.829 120.400 -0.075 0.000 2.063 238 K HA 0.014 4.331 4.320 -0.004 0.000 0.208 238 K C 2.960 179.548 176.600 -0.019 0.000 1.048 238 K CA 1.029 57.291 56.287 -0.041 0.000 0.928 238 K CB -0.229 32.246 32.500 -0.041 0.000 0.713 238 K HN 0.289 nan 8.250 nan 0.000 0.442 239 A N 1.250 124.065 122.820 -0.009 0.000 1.902 239 A HA -0.141 4.176 4.320 -0.004 0.000 0.217 239 A C 2.097 179.688 177.584 0.011 0.000 1.181 239 A CA 1.272 53.321 52.037 0.020 0.000 0.623 239 A CB -0.520 18.518 19.000 0.064 0.000 0.818 239 A HN 0.177 nan 8.150 nan 0.000 0.443 240 I N -0.301 120.260 120.570 -0.015 0.000 2.252 240 I HA -0.235 3.933 4.170 -0.004 0.000 0.245 240 I C 2.216 178.291 176.117 -0.069 0.000 1.102 240 I CA 1.027 62.296 61.300 -0.051 0.000 1.385 240 I CB -0.288 37.639 38.000 -0.121 0.000 1.064 240 I HN 0.277 nan 8.210 nan 0.000 0.414 241 L N 0.422 121.624 121.223 -0.035 0.000 2.191 241 L HA -0.206 4.131 4.340 -0.004 0.000 0.212 241 L C 2.449 179.322 176.870 0.005 0.000 1.103 241 L CA 1.204 56.041 54.840 -0.005 0.000 0.769 241 L CB -0.572 41.499 42.059 0.019 0.000 0.908 241 L HN 0.212 nan 8.230 nan 0.000 0.438 242 K N -0.146 120.252 120.400 -0.003 0.000 2.147 242 K HA -0.131 4.186 4.320 -0.004 0.000 0.205 242 K C 1.843 178.438 176.600 -0.008 0.000 1.049 242 K CA 1.715 58.005 56.287 0.005 0.000 0.936 242 K CB -0.006 32.498 32.500 0.006 0.000 0.722 242 K HN 0.387 nan 8.250 nan 0.000 0.446 243 V N -3.815 116.074 119.914 -0.041 0.000 3.621 243 V HA 0.366 4.483 4.120 -0.004 0.000 0.263 243 V C 0.543 176.569 176.094 -0.112 0.000 1.272 243 V CA 0.177 62.439 62.300 -0.063 0.000 1.080 243 V CB 0.668 32.453 31.823 -0.062 0.000 0.816 243 V HN 0.054 nan 8.190 nan 0.000 0.451 244 A N 1.615 124.334 122.820 -0.168 0.000 3.082 244 A HA 0.717 5.035 4.320 -0.004 0.000 0.328 244 A C -1.760 175.826 177.584 0.003 0.000 1.089 244 A CA -0.943 50.955 52.037 -0.231 0.000 0.802 244 A CB 0.573 18.843 19.000 -1.217 0.000 1.138 244 A HN 0.292 nan 8.150 nan 0.000 0.474 245 P HA -0.116 nan 4.420 nan 0.000 0.233 245 P C 0.693 178.120 177.300 0.210 0.000 1.167 245 P CA 1.024 64.248 63.100 0.206 0.000 0.770 245 P CB -0.100 31.743 31.700 0.239 0.000 0.837 246 H N -3.994 115.070 119.070 -0.011 0.000 2.539 246 H HA 0.083 4.637 4.556 -0.004 0.000 0.269 246 H C 0.206 175.567 175.328 0.055 0.000 0.980 246 H CA -0.775 55.151 56.048 -0.204 0.000 1.152 246 H CB -0.976 28.859 29.762 0.120 0.000 1.407 246 H HN 0.016 nan 8.280 nan 0.000 0.564 247 W N 1.538 122.611 121.300 -0.379 0.000 2.215 247 W HA 0.447 5.105 4.660 -0.004 0.000 0.342 247 W C 0.339 176.776 176.519 -0.136 0.000 1.237 247 W CA -1.022 56.165 57.345 -0.264 0.000 1.283 247 W CB 0.505 29.807 29.460 -0.264 0.000 1.131 247 W HN -0.063 nan 8.180 nan 0.000 0.606 248 L N 3.850 125.137 121.223 0.105 0.000 2.379 248 L HA 0.403 4.740 4.340 -0.004 0.000 0.269 248 L C -0.065 176.896 176.870 0.151 0.000 1.084 248 L CA -0.972 53.936 54.840 0.113 0.000 0.802 248 L CB 0.648 42.815 42.059 0.180 0.000 1.175 248 L HN 0.023 nan 8.230 nan 0.000 0.448 249 I N 2.072 122.706 120.570 0.107 0.000 2.382 249 I HA 0.305 4.473 4.170 -0.004 0.000 0.285 249 I C -0.475 175.719 176.117 0.127 0.000 1.007 249 I CA -0.152 61.199 61.300 0.085 0.000 1.142 249 I CB 1.003 38.987 38.000 -0.027 0.000 1.289 249 I HN 0.353 nan 8.210 nan 0.000 0.453 250 F N 5.416 125.344 119.950 -0.037 0.000 2.410 250 F HA 0.435 4.959 4.527 -0.004 0.000 0.349 250 F C 0.303 176.165 175.800 0.103 0.000 1.117 250 F CA -0.788 57.232 58.000 0.033 0.000 1.104 250 F CB 1.743 40.786 39.000 0.071 0.000 1.122 250 F HN 0.064 nan 8.300 nan 0.000 0.483 251 V N 4.192 124.239 119.914 0.221 0.000 2.378 251 V HA 0.238 4.356 4.120 -0.004 0.000 0.288 251 V C -0.112 176.293 176.094 0.519 0.000 1.016 251 V CA -0.963 61.545 62.300 0.348 0.000 0.840 251 V CB 1.316 33.210 31.823 0.119 0.000 0.994 251 V HN 0.721 nan 8.190 nan 0.000 0.431 252 E N 2.395 122.938 120.200 0.572 0.000 2.342 252 E HA 0.493 4.841 4.350 -0.004 0.000 0.257 252 E C 0.753 177.691 176.600 0.564 0.000 1.150 252 E CA -0.153 56.492 56.400 0.408 0.000 0.926 252 E CB 0.826 30.576 29.700 0.083 0.000 1.074 252 E HN 0.800 nan 8.360 nan 0.000 0.449 253 G N 0.040 109.049 108.800 0.348 0.000 2.653 253 G HA2 0.183 4.140 3.960 -0.004 0.000 0.265 253 G HA3 0.183 4.140 3.960 -0.004 0.000 0.265 253 G C -0.103 174.954 174.900 0.262 0.000 1.237 253 G CA -0.242 45.071 45.100 0.354 0.000 0.946 253 G HN 0.327 nan 8.290 nan 0.000 0.522 254 T N -1.743 112.979 114.554 0.281 0.000 2.864 254 T HA 0.274 4.621 4.350 -0.004 0.000 0.276 254 T C 1.290 176.007 174.700 0.028 0.000 1.006 254 T CA -0.283 61.903 62.100 0.142 0.000 0.970 254 T CB 1.583 70.653 68.868 0.337 0.000 1.420 254 T HN 0.566 nan 8.240 nan 0.000 0.601 255 Q N -1.163 118.579 119.800 -0.096 0.000 2.274 255 Q HA 0.195 4.532 4.340 -0.004 0.000 0.198 255 Q C -0.627 175.122 176.000 -0.418 0.000 0.955 255 Q CA 0.794 56.411 55.803 -0.310 0.000 0.859 255 Q CB 0.257 28.689 28.738 -0.510 0.000 0.956 255 Q HN 0.469 nan 8.270 nan 0.000 0.516 256 F N -0.285 119.720 119.950 0.091 0.000 2.538 256 F HA 0.305 4.830 4.527 -0.004 0.000 0.325 256 F C 0.992 176.938 175.800 0.244 0.000 1.066 256 F CA -0.468 57.615 58.000 0.138 0.000 0.946 256 F CB 1.781 40.761 39.000 -0.033 0.000 1.199 256 F HN 0.086 nan 8.300 nan 0.000 0.473 257 T N -1.493 113.396 114.554 0.559 0.000 3.556 257 T HA 0.380 4.728 4.350 -0.004 0.000 0.204 257 T C -0.083 174.903 174.700 0.477 0.000 0.896 257 T CA 0.014 62.384 62.100 0.450 0.000 1.380 257 T CB -0.128 68.871 68.868 0.218 0.000 1.584 257 T HN 0.437 nan 8.240 nan 0.000 0.411 258 N N 1.512 120.361 118.700 0.247 0.000 2.469 258 N HA 0.556 5.294 4.740 -0.004 0.000 0.286 258 N C -2.602 172.605 175.510 -0.505 0.000 1.275 258 N CA -2.344 50.609 53.050 -0.161 0.000 0.790 258 N CB 0.735 39.151 38.487 -0.118 0.000 1.446 258 N HN 0.039 nan 8.380 nan 0.000 0.501 259 P HA -0.168 nan 4.420 nan 0.000 0.216 259 P C 1.072 178.284 177.300 -0.146 0.000 1.153 259 P CA 1.536 64.303 63.100 -0.555 0.000 0.848 259 P CB 0.381 31.817 31.700 -0.439 0.000 0.787 260 K N -0.363 119.969 120.400 -0.113 0.000 1.978 260 K HA -0.142 4.176 4.320 -0.004 0.000 0.214 260 K C 2.021 178.627 176.600 0.010 0.000 1.049 260 K CA 2.586 58.863 56.287 -0.017 0.000 0.939 260 K CB -1.069 31.445 32.500 0.022 0.000 0.721 260 K HN -0.040 nan 8.250 nan 0.000 0.441 261 T N 1.486 116.059 114.554 0.032 0.000 2.635 261 T HA -0.167 4.180 4.350 -0.004 0.000 0.267 261 T C 1.301 176.016 174.700 0.025 0.000 1.040 261 T CA 1.877 64.005 62.100 0.046 0.000 1.156 261 T CB -0.555 68.357 68.868 0.073 0.000 0.863 261 T HN 0.357 nan 8.240 nan 0.000 0.430 262 D N 1.275 121.687 120.400 0.021 0.000 2.178 262 D HA -0.055 4.583 4.640 -0.004 0.000 0.202 262 D C 2.457 178.598 176.300 -0.265 0.000 0.974 262 D CA 1.404 55.340 54.000 -0.106 0.000 0.841 262 D CB -0.494 40.252 40.800 -0.090 0.000 0.953 262 D HN 0.549 nan 8.370 nan 0.000 0.478 263 S N 0.228 115.883 115.700 -0.075 0.000 2.489 263 S HA -0.082 4.385 4.470 -0.004 0.000 0.228 263 S C 1.846 176.438 174.600 -0.013 0.000 0.995 263 S CA 0.875 59.083 58.200 0.014 0.000 0.934 263 S CB -0.245 63.028 63.200 0.122 0.000 0.771 263 S HN 0.195 nan 8.310 nan 0.000 0.522 264 S N -0.397 115.301 115.700 -0.003 0.000 2.561 264 S HA 0.110 4.578 4.470 -0.004 0.000 0.225 264 S C 0.069 174.698 174.600 0.048 0.000 0.977 264 S CA -0.403 57.807 58.200 0.017 0.000 0.926 264 S CB -0.589 62.629 63.200 0.030 0.000 0.769 264 S HN 0.681 nan 8.310 nan 0.000 0.533 265 Y N 1.792 122.015 120.300 -0.129 0.000 2.442 265 Y HA 0.482 5.029 4.550 -0.004 0.000 0.344 265 Y C 0.810 176.593 175.900 -0.196 0.000 0.976 265 Y CA -1.563 56.429 58.100 -0.179 0.000 1.040 265 Y CB 1.574 39.939 38.460 -0.158 0.000 1.228 265 Y HN 0.036 nan 8.280 nan 0.000 0.451 266 K N 2.326 122.132 120.400 -0.990 0.000 2.103 266 K HA -0.146 4.172 4.320 -0.004 0.000 0.207 266 K C 0.080 176.119 176.600 -0.934 0.000 1.048 266 K CA 2.050 57.766 56.287 -0.951 0.000 0.930 266 K CB -0.228 31.666 32.500 -1.009 0.000 0.716 266 K HN 0.737 nan 8.250 nan 0.000 0.444 267 W N 0.911 121.680 121.300 -0.886 0.000 3.151 267 W HA 0.376 5.033 4.660 -0.004 0.000 0.424 267 W C 1.403 178.056 176.519 0.224 0.000 1.012 267 W CA -0.657 56.584 57.345 -0.174 0.000 2.018 267 W CB 0.567 29.968 29.460 -0.097 0.000 1.087 267 W HN 0.247 nan 8.180 nan 0.000 0.740 268 G N -0.220 108.714 108.800 0.222 0.000 2.535 268 G HA2 -0.273 3.685 3.960 -0.004 0.000 0.218 268 G HA3 -0.273 3.685 3.960 -0.004 0.000 0.218 268 G C 0.742 175.612 174.900 -0.050 0.000 1.122 268 G CA 0.763 45.954 45.100 0.151 0.000 0.769 268 G HN 0.350 nan 8.290 nan 0.000 0.549 269 Y N -0.449 120.084 120.300 0.387 0.000 2.485 269 Y HA 0.268 4.816 4.550 -0.004 0.000 0.260 269 Y C 0.869 176.995 175.900 0.376 0.000 1.173 269 Y CA -0.465 57.902 58.100 0.445 0.000 1.252 269 Y CB 0.194 38.817 38.460 0.271 0.000 1.123 269 Y HN 0.144 nan 8.280 nan 0.000 0.524 270 N N 0.108 119.037 118.700 0.382 0.000 2.433 270 N HA 0.380 5.118 4.740 -0.004 0.000 0.270 270 N C -0.301 175.199 175.510 -0.016 0.000 1.354 270 N CA -0.139 53.016 53.050 0.176 0.000 0.889 270 N CB 0.763 39.437 38.487 0.312 0.000 1.285 270 N HN 0.082 nan 8.380 nan 0.000 0.503 271 A N 0.142 122.828 122.820 -0.223 0.000 2.316 271 A HA 0.486 4.803 4.320 -0.004 0.000 0.284 271 A C -0.386 177.009 177.584 -0.315 0.000 1.115 271 A CA -0.515 51.239 52.037 -0.471 0.000 0.812 271 A CB 0.376 19.047 19.000 -0.548 0.000 1.064 271 A HN 0.350 nan 8.150 nan 0.000 0.489 272 W N 0.163 121.493 121.300 0.051 0.000 2.079 272 W HA 0.345 5.002 4.660 -0.004 0.000 0.354 272 W C -0.050 176.552 176.519 0.139 0.000 1.302 272 W CA 0.070 57.467 57.345 0.086 0.000 1.281 272 W CB 0.204 29.792 29.460 0.213 0.000 1.165 272 W HN 0.593 nan 8.180 nan 0.000 0.603 273 W N 1.121 122.493 121.300 0.120 0.000 2.314 273 W HA 0.246 4.903 4.660 -0.004 0.000 0.339 273 W C 1.382 177.897 176.519 -0.008 0.000 1.293 273 W CA 0.486 57.816 57.345 -0.024 0.000 1.288 273 W CB -0.842 28.537 29.460 -0.135 0.000 1.186 273 W HN 0.781 nan 8.180 nan 0.000 0.566 274 G N 1.462 110.308 108.800 0.077 0.000 2.200 274 G HA2 -0.258 3.700 3.960 -0.004 0.000 0.267 274 G HA3 -0.258 3.700 3.960 -0.004 0.000 0.267 274 G C 0.870 175.784 174.900 0.024 0.000 0.993 274 G CA 0.571 45.612 45.100 -0.098 0.000 0.701 274 G HN 1.187 nan 8.290 nan 0.000 0.524 275 G N -0.916 107.981 108.800 0.163 0.000 3.377 275 G HA2 0.340 4.297 3.960 -0.004 0.000 0.257 275 G HA3 0.340 4.297 3.960 -0.004 0.000 0.257 275 G C 0.204 175.223 174.900 0.198 0.000 1.038 275 G CA 0.463 45.708 45.100 0.243 0.000 0.809 275 G HN 0.484 nan 8.290 nan 0.000 0.526 276 N N 0.998 119.762 118.700 0.107 0.000 2.558 276 N HA 0.325 5.062 4.740 -0.004 0.000 0.242 276 N C 0.257 175.763 175.510 -0.006 0.000 0.979 276 N CA -0.463 52.615 53.050 0.046 0.000 0.931 276 N CB 1.078 39.561 38.487 -0.007 0.000 1.122 276 N HN -0.018 nan 8.380 nan 0.000 0.508 277 L N 3.450 124.684 121.223 0.018 0.000 2.872 277 L HA 0.278 4.615 4.340 -0.004 0.000 0.245 277 L C 1.748 178.535 176.870 -0.139 0.000 1.211 277 L CA -0.013 54.704 54.840 -0.205 0.000 1.013 277 L CB -0.004 41.969 42.059 -0.143 0.000 1.326 277 L HN 0.500 nan 8.230 nan 0.000 0.525 278 M N -0.173 119.407 119.600 -0.033 0.000 2.358 278 M HA -0.148 4.330 4.480 -0.004 0.000 0.264 278 M C 2.009 178.257 176.300 -0.086 0.000 1.064 278 M CA 1.587 56.898 55.300 0.019 0.000 1.093 278 M CB -0.166 32.453 32.600 0.032 0.000 1.401 278 M HN 0.413 nan 8.290 nan 0.000 0.440 279 A N -0.716 121.882 122.820 -0.369 0.000 2.308 279 A HA 0.155 4.472 4.320 -0.004 0.000 0.217 279 A C 2.004 179.448 177.584 -0.232 0.000 1.216 279 A CA 0.039 51.875 52.037 -0.335 0.000 0.864 279 A CB -0.343 18.354 19.000 -0.506 0.000 0.902 279 A HN 0.228 nan 8.150 nan 0.000 0.499 280 V N 0.603 120.315 119.914 -0.338 0.000 2.332 280 V HA -0.311 3.807 4.120 -0.004 0.000 0.248 280 V C 2.515 178.686 176.094 0.128 0.000 1.055 280 V CA 2.453 64.702 62.300 -0.085 0.000 1.038 280 V CB -0.578 30.977 31.823 -0.445 0.000 0.651 280 V HN 0.725 nan 8.190 nan 0.000 0.450 281 K N -0.077 120.438 120.400 0.192 0.000 2.009 281 K HA -0.249 4.069 4.320 -0.004 0.000 0.210 281 K C 1.771 178.436 176.600 0.108 0.000 1.049 281 K CA 2.224 58.633 56.287 0.203 0.000 0.929 281 K CB -0.210 32.399 32.500 0.182 0.000 0.714 281 K HN 0.446 nan 8.250 nan 0.000 0.440 282 D N -1.257 119.180 120.400 0.062 0.000 2.289 282 D HA -0.040 4.597 4.640 -0.004 0.000 0.207 282 D C -0.153 175.945 176.300 -0.337 0.000 0.966 282 D CA 0.906 54.816 54.000 -0.150 0.000 0.868 282 D CB 0.310 40.987 40.800 -0.205 0.000 0.943 282 D HN 0.248 nan 8.370 nan 0.000 0.514 283 Y N 0.447 120.893 120.300 0.244 0.000 2.490 283 Y HA 0.263 4.810 4.550 -0.004 0.000 0.346 283 Y C -2.281 173.897 175.900 0.464 0.000 1.023 283 Y CA -2.258 56.053 58.100 0.352 0.000 1.142 283 Y CB 1.178 39.939 38.460 0.502 0.000 1.126 283 Y HN -0.170 nan 8.280 nan 0.000 0.647 284 P HA 0.001 nan 4.420 nan 0.000 0.268 284 P C 0.183 177.669 177.300 0.309 0.000 1.205 284 P CA 0.219 63.543 63.100 0.372 0.000 0.771 284 P CB 1.726 33.599 31.700 0.289 0.000 0.858 285 V N 3.809 123.903 119.914 0.301 0.000 2.585 285 V HA -0.016 4.101 4.120 -0.004 0.000 0.296 285 V C 1.493 177.593 176.094 0.010 0.000 1.035 285 V CA 0.097 62.415 62.300 0.029 0.000 1.084 285 V CB -0.383 31.386 31.823 -0.090 0.000 0.953 285 V HN 0.614 nan 8.190 nan 0.000 0.483 286 N N 5.569 124.245 118.700 -0.040 0.000 2.895 286 N HA 0.304 5.041 4.740 -0.004 0.000 0.277 286 N C -0.910 174.568 175.510 -0.053 0.000 1.185 286 N CA -0.206 52.832 53.050 -0.020 0.000 1.106 286 N CB 0.080 38.555 38.487 -0.020 0.000 1.422 286 N HN 0.545 nan 8.380 nan 0.000 0.521 287 L N 1.975 123.171 121.223 -0.045 0.000 2.350 287 L HA 0.554 4.891 4.340 -0.004 0.000 0.260 287 L C -2.254 174.615 176.870 -0.001 0.000 1.015 287 L CA -2.250 52.560 54.840 -0.049 0.000 0.821 287 L CB 2.331 44.328 42.059 -0.104 0.000 1.370 287 L HN 0.241 nan 8.230 nan 0.000 0.416 288 P HA 0.003 nan 4.420 nan 0.000 0.264 288 P C 0.023 177.361 177.300 0.063 0.000 1.183 288 P CA -0.141 62.987 63.100 0.048 0.000 0.763 288 P CB 0.531 32.269 31.700 0.064 0.000 0.807 289 K N 2.899 123.349 120.400 0.083 0.000 2.209 289 K HA -0.123 4.194 4.320 -0.004 0.000 0.204 289 K C 1.226 177.882 176.600 0.094 0.000 1.048 289 K CA 1.200 57.550 56.287 0.105 0.000 0.940 289 K CB -0.383 32.164 32.500 0.079 0.000 0.729 289 K HN 0.566 nan 8.250 nan 0.000 0.451 290 N N 0.119 118.879 118.700 0.099 0.000 2.398 290 N HA -0.064 4.674 4.740 -0.004 0.000 0.188 290 N C 0.787 176.372 175.510 0.125 0.000 1.122 290 N CA 0.464 53.590 53.050 0.127 0.000 0.866 290 N CB 0.327 38.918 38.487 0.173 0.000 0.970 290 N HN 0.025 nan 8.380 nan 0.000 0.462 291 K N -0.240 120.208 120.400 0.080 0.000 2.435 291 K HA 0.168 4.485 4.320 -0.004 0.000 0.199 291 K C 0.067 176.657 176.600 -0.018 0.000 1.153 291 K CA -0.358 55.957 56.287 0.046 0.000 0.974 291 K CB 0.592 33.121 32.500 0.049 0.000 0.997 291 K HN 0.114 nan 8.250 nan 0.000 0.547 292 L N 2.163 123.354 121.223 -0.053 0.000 2.290 292 L HA 0.273 4.610 4.340 -0.004 0.000 0.284 292 L C -0.803 175.916 176.870 -0.252 0.000 1.078 292 L CA -0.355 54.376 54.840 -0.182 0.000 0.815 292 L CB 1.251 43.173 42.059 -0.228 0.000 1.162 292 L HN -0.264 nan 8.230 nan 0.000 0.435 293 V N 5.903 125.580 119.914 -0.395 0.000 2.540 293 V HA 0.376 4.494 4.120 -0.004 0.000 0.302 293 V C -0.817 175.015 176.094 -0.437 0.000 1.035 293 V CA -0.606 61.396 62.300 -0.497 0.000 0.873 293 V CB 1.448 32.629 31.823 -1.071 0.000 0.992 293 V HN 0.552 nan 8.190 nan 0.000 0.428 294 Y N 1.992 122.218 120.300 -0.123 0.000 2.308 294 Y HA 0.503 5.051 4.550 -0.004 0.000 0.329 294 Y C 0.844 176.778 175.900 0.057 0.000 1.111 294 Y CA -0.158 57.938 58.100 -0.006 0.000 1.179 294 Y CB 1.854 40.310 38.460 -0.005 0.000 1.201 294 Y HN 0.552 nan 8.280 nan 0.000 0.483 295 S N 5.632 121.535 115.700 0.338 0.000 2.216 295 S HA 0.359 4.827 4.470 -0.004 0.000 0.156 295 S C -2.916 171.871 174.600 0.311 0.000 1.665 295 S CA -1.535 56.876 58.200 0.352 0.000 1.262 295 S CB 0.057 63.575 63.200 0.530 0.000 1.207 295 S HN 0.339 nan 8.310 nan 0.000 0.427 296 P HA 0.242 nan 4.420 nan 0.000 0.274 296 P C -0.786 176.613 177.300 0.166 0.000 1.237 296 P CA -0.153 62.965 63.100 0.029 0.000 0.793 296 P CB 0.566 32.021 31.700 -0.408 0.000 0.977 297 H N -1.058 117.985 119.070 -0.045 0.000 2.499 297 H HA 0.591 5.144 4.556 -0.004 0.000 0.340 297 H C -0.720 174.516 175.328 -0.153 0.000 1.148 297 H CA -1.224 54.775 56.048 -0.081 0.000 1.215 297 H CB 2.279 32.080 29.762 0.065 0.000 1.529 297 H HN 0.149 nan 8.280 nan 0.000 0.510 298 V N 3.914 123.654 119.914 -0.290 0.000 2.817 298 V HA 0.305 4.422 4.120 -0.004 0.000 0.303 298 V C -1.897 173.839 176.094 -0.598 0.000 1.151 298 V CA -0.430 61.724 62.300 -0.244 0.000 0.929 298 V CB 1.471 33.300 31.823 0.011 0.000 1.030 298 V HN 0.636 nan 8.190 nan 0.000 0.427 299 Y N 3.262 123.011 120.300 -0.919 0.000 2.665 299 Y HA 0.906 5.453 4.550 -0.004 0.000 0.336 299 Y C 0.744 175.930 175.900 -1.191 0.000 1.085 299 Y CA 0.103 57.536 58.100 -1.111 0.000 1.096 299 Y CB 2.460 39.900 38.460 -1.700 0.000 1.301 299 Y HN 0.781 nan 8.280 nan 0.000 0.493 300 G N -0.069 107.881 108.800 -1.416 0.000 3.075 300 G HA2 0.391 4.349 3.960 -0.004 0.000 0.253 300 G HA3 0.391 4.349 3.960 -0.004 0.000 0.253 300 G C -2.216 172.266 174.900 -0.696 0.000 1.353 300 G CA -1.590 42.384 45.100 -1.877 0.000 1.051 300 G HN 0.340 nan 8.290 nan 0.000 0.553 301 P HA -0.058 nan 4.420 nan 0.000 0.219 301 P C 0.712 177.904 177.300 -0.180 0.000 1.146 301 P CA 0.948 63.812 63.100 -0.393 0.000 0.808 301 P CB 0.281 31.686 31.700 -0.492 0.000 0.779 302 D N -0.811 119.460 120.400 -0.216 0.000 2.264 302 D HA -0.058 4.579 4.640 -0.004 0.000 0.208 302 D C 1.861 178.080 176.300 -0.134 0.000 0.966 302 D CA 0.775 54.685 54.000 -0.150 0.000 0.864 302 D CB 0.034 40.760 40.800 -0.124 0.000 0.933 302 D HN 0.080 nan 8.370 nan 0.000 0.499 303 V N -1.044 118.791 119.914 -0.132 0.000 2.672 303 V HA 0.023 4.140 4.120 -0.004 0.000 0.242 303 V C 0.109 176.274 176.094 0.118 0.000 1.059 303 V CA 0.343 62.557 62.300 -0.142 0.000 1.081 303 V CB 0.242 31.795 31.823 -0.450 0.000 0.752 303 V HN 0.078 nan 8.190 nan 0.000 0.472 304 Y N 0.140 120.562 120.300 0.203 0.000 2.482 304 Y HA 0.463 5.010 4.550 -0.004 0.000 0.334 304 Y C -0.431 175.534 175.900 0.109 0.000 1.091 304 Y CA -1.481 56.689 58.100 0.116 0.000 1.027 304 Y CB 1.314 39.806 38.460 0.053 0.000 1.306 304 Y HN 0.076 nan 8.280 nan 0.000 0.446 305 N N 4.704 122.914 118.700 -0.818 0.000 2.895 305 N HA 0.070 4.807 4.740 -0.004 0.000 0.277 305 N C -0.821 174.348 175.510 -0.569 0.000 1.185 305 N CA 0.047 52.804 53.050 -0.487 0.000 1.106 305 N CB 0.125 38.343 38.487 -0.448 0.000 1.422 305 N HN 0.502 nan 8.380 nan 0.000 0.521 306 Q N 2.002 121.502 119.800 -0.499 0.000 2.392 306 Q HA 0.076 4.413 4.340 -0.004 0.000 0.262 306 Q C -1.358 174.109 176.000 -0.889 0.000 1.003 306 Q CA -1.269 53.990 55.803 -0.905 0.000 0.888 306 Q CB 0.549 28.032 28.738 -2.091 0.000 1.260 306 Q HN 0.423 nan 8.270 nan 0.000 0.435 307 P HA -0.208 nan 4.420 nan 0.000 0.216 307 P C 1.019 178.030 177.300 -0.482 0.000 1.153 307 P CA 1.783 64.633 63.100 -0.417 0.000 0.858 307 P CB -0.325 31.283 31.700 -0.153 0.000 0.789 308 Y N -3.456 116.347 120.300 -0.828 0.000 2.716 308 Y HA 0.044 4.591 4.550 -0.004 0.000 0.302 308 Y C 1.442 177.225 175.900 -0.194 0.000 1.160 308 Y CA -0.010 57.666 58.100 -0.705 0.000 1.362 308 Y CB -1.537 36.183 38.460 -1.234 0.000 0.988 308 Y HN -0.208 nan 8.280 nan 0.000 0.546 309 F N 1.177 121.013 119.950 -0.190 0.000 2.754 309 F HA 0.366 4.890 4.527 -0.004 0.000 0.297 309 F C 1.742 177.243 175.800 -0.499 0.000 1.122 309 F CA -0.646 57.144 58.000 -0.349 0.000 1.400 309 F CB -0.667 38.066 39.000 -0.445 0.000 1.117 309 F HN 0.102 nan 8.300 nan 0.000 0.587 310 G N 0.242 108.988 108.800 -0.089 0.000 2.563 310 G HA2 0.392 4.350 3.960 -0.004 0.000 0.283 310 G HA3 0.392 4.350 3.960 -0.004 0.000 0.283 310 G C -2.589 172.295 174.900 -0.027 0.000 1.309 310 G CA -1.258 43.784 45.100 -0.096 0.000 1.022 310 G HN -0.136 nan 8.290 nan 0.000 0.501 311 P HA 0.261 nan 4.420 nan 0.000 0.269 311 P C 0.419 177.748 177.300 0.050 0.000 1.209 311 P CA 1.168 64.276 63.100 0.014 0.000 0.776 311 P CB 1.007 32.707 31.700 -0.000 0.000 0.876 312 A N 1.649 124.511 122.820 0.069 0.000 2.771 312 A HA -0.244 4.074 4.320 -0.004 0.000 0.294 312 A C 0.958 178.600 177.584 0.097 0.000 1.500 312 A CA 1.503 53.586 52.037 0.075 0.000 0.829 312 A CB -2.067 16.964 19.000 0.052 0.000 0.998 312 A HN 0.613 nan 8.150 nan 0.000 0.526 313 K N -1.666 118.813 120.400 0.131 0.000 2.447 313 K HA 0.420 4.737 4.320 -0.004 0.000 0.205 313 K C 1.174 177.893 176.600 0.197 0.000 1.059 313 K CA 0.690 57.080 56.287 0.171 0.000 1.065 313 K CB 0.601 33.220 32.500 0.200 0.000 0.885 313 K HN 1.595 nan 8.250 nan 0.000 0.545 314 G N 1.862 110.771 108.800 0.182 0.000 2.205 314 G HA2 -0.223 3.734 3.960 -0.004 0.000 0.180 314 G HA3 -0.223 3.734 3.960 -0.004 0.000 0.180 314 G C -0.307 174.700 174.900 0.177 0.000 1.004 314 G CA -0.585 44.608 45.100 0.154 0.000 0.670 314 G HN 0.274 nan 8.290 nan 0.000 0.496 315 F N 3.327 123.325 119.950 0.080 0.000 2.443 315 F HA 0.591 5.115 4.527 -0.004 0.000 0.353 315 F C -0.977 174.865 175.800 0.071 0.000 1.101 315 F CA -1.421 56.637 58.000 0.097 0.000 1.226 315 F CB 1.506 40.599 39.000 0.155 0.000 1.140 315 F HN -0.066 nan 8.300 nan 0.000 0.557 316 P HA 0.068 nan 4.420 nan 0.000 0.268 316 P C 0.025 177.106 177.300 -0.365 0.000 1.329 316 P CA 0.343 62.904 63.100 -0.899 0.000 0.899 316 P CB 0.238 31.332 31.700 -1.009 0.000 1.378 317 D N 1.247 121.541 120.400 -0.177 0.000 2.269 317 D HA -0.100 4.537 4.640 -0.004 0.000 0.208 317 D C 1.445 177.678 176.300 -0.111 0.000 0.963 317 D CA 0.780 54.714 54.000 -0.111 0.000 0.864 317 D CB -0.117 40.657 40.800 -0.043 0.000 0.936 317 D HN 0.307 nan 8.370 nan 0.000 0.505 318 N N 1.899 120.547 118.700 -0.086 0.000 2.309 318 N HA -0.148 4.590 4.740 -0.004 0.000 0.182 318 N C 2.085 177.428 175.510 -0.279 0.000 1.018 318 N CA 0.396 53.394 53.050 -0.087 0.000 0.876 318 N CB -0.970 37.532 38.487 0.025 0.000 0.972 318 N HN 0.263 nan 8.380 nan 0.000 0.434 319 L N 0.596 121.547 121.223 -0.453 0.000 1.978 319 L HA -0.161 4.177 4.340 -0.004 0.000 0.218 319 L C -0.330 175.731 176.870 -1.347 0.000 1.075 319 L CA 1.982 56.184 54.840 -1.063 0.000 0.767 319 L CB -2.013 39.200 42.059 -1.410 0.000 0.890 319 L HN 0.155 nan 8.230 nan 0.000 0.434 320 P HA -0.243 nan 4.420 nan 0.000 0.218 320 P C 1.057 178.191 177.300 -0.277 0.000 1.154 320 P CA 2.023 64.807 63.100 -0.526 0.000 0.872 320 P CB -0.020 31.683 31.700 0.004 0.000 0.790 321 D N -1.508 118.784 120.400 -0.180 0.000 2.183 321 D HA -0.074 4.563 4.640 -0.004 0.000 0.203 321 D C 1.790 178.106 176.300 0.026 0.000 0.969 321 D CA 0.642 54.659 54.000 0.029 0.000 0.842 321 D CB -0.506 40.346 40.800 0.086 0.000 0.957 321 D HN 0.069 nan 8.370 nan 0.000 0.484 322 I N -0.420 119.998 120.570 -0.254 0.000 2.202 322 I HA -0.189 3.978 4.170 -0.004 0.000 0.242 322 I C 1.769 177.615 176.117 -0.452 0.000 1.091 322 I CA 0.559 61.622 61.300 -0.395 0.000 1.368 322 I CB -0.306 37.256 38.000 -0.730 0.000 1.058 322 I HN 0.203 nan 8.210 nan 0.000 0.410 323 W N 0.467 121.461 121.300 -0.510 0.000 2.358 323 W HA -0.219 4.438 4.660 -0.004 0.000 0.303 323 W C 2.634 178.588 176.519 -0.942 0.000 1.208 323 W CA 0.765 57.577 57.345 -0.888 0.000 1.274 323 W CB -1.452 27.172 29.460 -1.392 0.000 1.138 323 W HN 0.198 nan 8.180 nan 0.000 0.515 324 Y N 0.582 120.689 120.300 -0.322 0.000 2.128 324 Y HA -0.308 4.240 4.550 -0.004 0.000 0.284 324 Y C 2.903 178.680 175.900 -0.205 0.000 1.154 324 Y CA 2.501 60.547 58.100 -0.091 0.000 1.149 324 Y CB -0.856 37.611 38.460 0.012 0.000 0.976 324 Y HN -0.054 nan 8.280 nan 0.000 0.505 325 H N -1.731 117.201 119.070 -0.231 0.000 2.363 325 H HA -0.107 4.447 4.556 -0.004 0.000 0.301 325 H C 2.112 177.308 175.328 -0.220 0.000 1.074 325 H CA 1.969 57.750 56.048 -0.445 0.000 1.354 325 H CB -0.466 28.570 29.762 -1.209 0.000 1.397 325 H HN 0.609 nan 8.280 nan 0.000 0.516 326 H N -0.772 118.246 119.070 -0.087 0.000 2.353 326 H HA -0.122 4.431 4.556 -0.004 0.000 0.300 326 H C 1.272 176.747 175.328 0.244 0.000 1.090 326 H CA 1.760 57.882 56.048 0.123 0.000 1.327 326 H CB 0.234 30.178 29.762 0.304 0.000 1.383 326 H HN 0.400 nan 8.280 nan 0.000 0.508 327 F N -4.755 115.335 119.950 0.235 0.000 2.801 327 F HA 0.384 4.909 4.527 -0.004 0.000 0.381 327 F C 2.012 177.807 175.800 -0.009 0.000 0.861 327 F CA 0.245 58.288 58.000 0.072 0.000 1.039 327 F CB -0.187 38.868 39.000 0.091 0.000 1.041 327 F HN -0.107 nan 8.300 nan 0.000 0.596 328 G N 1.602 110.151 108.800 -0.419 0.000 2.450 328 G HA2 -0.313 3.644 3.960 -0.004 0.000 0.220 328 G HA3 -0.313 3.644 3.960 -0.004 0.000 0.220 328 G C 1.430 176.316 174.900 -0.023 0.000 1.130 328 G CA 1.470 46.616 45.100 0.077 0.000 0.760 328 G HN 0.690 nan 8.290 nan 0.000 0.557 329 Y N 0.554 120.511 120.300 -0.571 0.000 2.483 329 Y HA 0.109 4.657 4.550 -0.004 0.000 0.291 329 Y C 2.166 177.989 175.900 -0.129 0.000 1.143 329 Y CA 0.539 58.291 58.100 -0.580 0.000 1.289 329 Y CB -0.572 37.438 38.460 -0.751 0.000 0.983 329 Y HN 0.014 nan 8.280 nan 0.000 0.556 330 V N 1.030 120.404 119.914 -0.900 0.000 2.515 330 V HA -0.219 3.898 4.120 -0.004 0.000 0.250 330 V C 2.538 178.612 176.094 -0.035 0.000 1.058 330 V CA 2.262 64.207 62.300 -0.591 0.000 1.064 330 V CB -0.512 30.983 31.823 -0.547 0.000 0.675 330 V HN 0.500 nan 8.190 nan 0.000 0.461 331 K N -0.232 120.204 120.400 0.059 0.000 2.121 331 K HA 0.088 4.405 4.320 -0.004 0.000 0.203 331 K C 2.100 178.708 176.600 0.013 0.000 1.041 331 K CA 0.593 56.925 56.287 0.075 0.000 0.969 331 K CB 0.004 32.508 32.500 0.006 0.000 0.799 331 K HN 0.327 nan 8.250 nan 0.000 0.456 332 L N 0.821 122.076 121.223 0.053 0.000 2.141 332 L HA -0.090 4.247 4.340 -0.004 0.000 0.209 332 L C 2.530 179.475 176.870 0.125 0.000 1.094 332 L CA 1.309 56.208 54.840 0.099 0.000 0.763 332 L CB -0.182 42.051 42.059 0.290 0.000 0.908 332 L HN 0.401 nan 8.230 nan 0.000 0.437 333 E N 0.227 120.505 120.200 0.130 0.000 2.175 333 E HA -0.018 4.329 4.350 -0.004 0.000 0.195 333 E C 2.175 178.835 176.600 0.100 0.000 0.934 333 E CA 0.120 56.612 56.400 0.152 0.000 0.870 333 E CB 0.263 30.107 29.700 0.241 0.000 0.838 333 E HN 0.399 nan 8.360 nan 0.000 0.474 334 L N -0.149 121.128 121.223 0.089 0.000 2.509 334 L HA 0.267 4.605 4.340 -0.004 0.000 0.222 334 L C 1.387 178.218 176.870 -0.066 0.000 1.123 334 L CA 0.581 55.463 54.840 0.070 0.000 0.856 334 L CB 0.264 42.456 42.059 0.221 0.000 0.985 334 L HN 0.446 nan 8.230 nan 0.000 0.456 335 G N -0.726 108.055 108.800 -0.031 0.000 2.136 335 G HA2 -0.310 3.648 3.960 -0.004 0.000 0.242 335 G HA3 -0.310 3.648 3.960 -0.004 0.000 0.242 335 G C -0.072 174.760 174.900 -0.113 0.000 0.989 335 G CA -0.251 44.795 45.100 -0.090 0.000 0.682 335 G HN 0.272 nan 8.290 nan 0.000 0.522 336 Y N 0.498 120.829 120.300 0.051 0.000 2.354 336 Y HA 0.594 5.142 4.550 -0.004 0.000 0.322 336 Y C 1.241 177.191 175.900 0.083 0.000 1.253 336 Y CA 0.107 58.268 58.100 0.102 0.000 1.272 336 Y CB 1.415 40.016 38.460 0.234 0.000 1.255 336 Y HN 0.167 nan 8.280 nan 0.000 0.500 337 S N 1.565 117.417 115.700 0.253 0.000 2.515 337 S HA 0.244 4.711 4.470 -0.004 0.000 0.285 337 S C -0.889 173.827 174.600 0.193 0.000 1.265 337 S CA -0.463 57.827 58.200 0.150 0.000 1.079 337 S CB -0.628 62.606 63.200 0.057 0.000 0.877 337 S HN 0.433 nan 8.310 nan 0.000 0.493 338 V N 6.823 126.880 119.914 0.240 0.000 2.409 338 V HA 0.406 4.523 4.120 -0.004 0.000 0.290 338 V C -0.539 175.765 176.094 0.349 0.000 1.017 338 V CA -0.702 61.799 62.300 0.334 0.000 0.841 338 V CB 1.791 33.928 31.823 0.523 0.000 1.003 338 V HN 0.725 nan 8.190 nan 0.000 0.426 339 V N 6.493 126.571 119.914 0.274 0.000 2.326 339 V HA 0.432 4.549 4.120 -0.004 0.000 0.281 339 V C 0.220 176.556 176.094 0.404 0.000 1.015 339 V CA -0.490 62.032 62.300 0.371 0.000 0.823 339 V CB 1.625 33.722 31.823 0.456 0.000 1.009 339 V HN 0.710 nan 8.190 nan 0.000 0.436 340 I N 4.112 124.878 120.570 0.326 0.000 2.662 340 I HA 0.062 4.229 4.170 -0.004 0.000 0.285 340 I C 1.595 177.987 176.117 0.457 0.000 1.161 340 I CA 0.796 62.227 61.300 0.217 0.000 1.415 340 I CB 0.845 38.828 38.000 -0.028 0.000 1.385 340 I HN 0.757 nan 8.210 nan 0.000 0.552 341 G N 5.775 114.824 108.800 0.416 0.000 2.662 341 G HA2 0.103 4.060 3.960 -0.004 0.000 0.212 341 G HA3 0.103 4.060 3.960 -0.004 0.000 0.212 341 G C 0.374 175.376 174.900 0.170 0.000 1.141 341 G CA 0.069 45.425 45.100 0.425 0.000 0.797 341 G HN 0.644 nan 8.290 nan 0.000 0.531 342 E N -0.663 119.462 120.200 -0.126 0.000 2.304 342 E HA 0.506 4.853 4.350 -0.004 0.000 0.277 342 E C -1.668 174.795 176.600 -0.228 0.000 0.898 342 E CA -0.817 55.474 56.400 -0.182 0.000 0.764 342 E CB 2.459 31.820 29.700 -0.566 0.000 1.216 342 E HN 0.186 nan 8.360 nan 0.000 0.419 343 F N -0.223 119.457 119.950 -0.450 0.000 2.678 343 F HA 0.887 5.411 4.527 -0.004 0.000 0.308 343 F C -0.328 175.173 175.800 -0.499 0.000 1.118 343 F CA -0.656 56.968 58.000 -0.627 0.000 0.959 343 F CB 1.473 40.302 39.000 -0.285 0.000 1.305 343 F HN 0.594 nan 8.300 nan 0.000 0.443 344 G N -0.508 108.164 108.800 -0.212 0.000 2.315 344 G HA2 0.714 4.671 3.960 -0.004 0.000 0.294 344 G HA3 0.714 4.671 3.960 -0.004 0.000 0.294 344 G C -1.049 173.971 174.900 0.200 0.000 1.300 344 G CA 0.053 44.937 45.100 -0.360 0.000 0.843 344 G HN 2.252 nan 8.290 nan 0.000 0.527 345 G N -1.440 107.490 108.800 0.217 0.000 2.316 345 G HA2 0.463 4.421 3.960 -0.004 0.000 0.296 345 G HA3 0.463 4.421 3.960 -0.004 0.000 0.296 345 G C 0.094 175.097 174.900 0.172 0.000 1.399 345 G CA 0.060 45.264 45.100 0.173 0.000 0.833 345 G HN 0.695 nan 8.290 nan 0.000 0.565 346 K N -1.016 119.422 120.400 0.063 0.000 2.362 346 K HA 0.035 4.352 4.320 -0.004 0.000 0.200 346 K C 0.675 177.246 176.600 -0.048 0.000 1.046 346 K CA 0.715 56.993 56.287 -0.015 0.000 0.952 346 K CB -0.113 32.345 32.500 -0.070 0.000 0.753 346 K HN 0.605 nan 8.250 nan 0.000 0.466 347 Y N 0.144 120.358 120.300 -0.144 0.000 3.589 347 Y HA -0.322 4.225 4.550 -0.004 0.000 0.218 347 Y C 0.726 176.303 175.900 -0.538 0.000 1.234 347 Y CA 0.900 58.870 58.100 -0.217 0.000 1.576 347 Y CB -1.646 36.730 38.460 -0.139 0.000 1.487 347 Y HN 0.375 nan 8.280 nan 0.000 0.616 348 G N -0.593 107.926 108.800 -0.468 0.000 2.217 348 G HA2 -0.339 3.618 3.960 -0.004 0.000 0.246 348 G HA3 -0.339 3.618 3.960 -0.004 0.000 0.246 348 G C -0.046 174.560 174.900 -0.491 0.000 0.990 348 G CA 0.106 44.910 45.100 -0.493 0.000 0.627 348 G HN 0.804 nan 8.290 nan 0.000 0.522 349 H N 0.239 119.131 119.070 -0.298 0.000 3.014 349 H HA 0.455 5.008 4.556 -0.004 0.000 0.266 349 H C 1.383 176.587 175.328 -0.207 0.000 1.455 349 H CA 0.470 56.293 56.048 -0.374 0.000 1.402 349 H CB 0.503 29.703 29.762 -0.936 0.000 1.626 349 H HN 1.109 nan 8.280 nan 0.000 0.520 350 G N 2.392 111.177 108.800 -0.025 0.000 2.198 350 G HA2 -0.210 3.748 3.960 -0.004 0.000 0.260 350 G HA3 -0.210 3.748 3.960 -0.004 0.000 0.260 350 G C 0.438 175.311 174.900 -0.045 0.000 1.025 350 G CA 0.170 45.261 45.100 -0.014 0.000 0.769 350 G HN 0.964 nan 8.290 nan 0.000 0.507 351 G N -1.584 107.166 108.800 -0.083 0.000 2.949 351 G HA2 0.563 4.521 3.960 -0.004 0.000 0.285 351 G HA3 0.563 4.521 3.960 -0.004 0.000 0.285 351 G C -0.928 173.907 174.900 -0.110 0.000 1.395 351 G CA 0.008 45.052 45.100 -0.093 0.000 0.901 351 G HN 0.224 nan 8.290 nan 0.000 0.519 352 D N 0.626 120.957 120.400 -0.116 0.000 2.531 352 D HA 0.039 4.676 4.640 -0.004 0.000 0.239 352 D C -0.877 175.344 176.300 -0.132 0.000 1.144 352 D CA -0.976 52.948 54.000 -0.126 0.000 0.869 352 D CB 1.796 42.506 40.800 -0.150 0.000 1.160 352 D HN -0.024 nan 8.370 nan 0.000 0.484 353 P HA -0.090 nan 4.420 nan 0.000 0.220 353 P C 1.032 178.278 177.300 -0.091 0.000 1.148 353 P CA 0.726 63.755 63.100 -0.119 0.000 0.803 353 P CB 0.255 31.901 31.700 -0.088 0.000 0.782 354 R N -0.215 120.239 120.500 -0.076 0.000 2.293 354 R HA -0.122 4.215 4.340 -0.004 0.000 0.219 354 R C 1.893 178.250 176.300 0.096 0.000 1.091 354 R CA 1.072 57.182 56.100 0.017 0.000 1.004 354 R CB -0.660 29.530 30.300 -0.183 0.000 0.865 354 R HN 0.211 nan 8.270 nan 0.000 0.469 355 D N -0.032 120.356 120.400 -0.019 0.000 2.117 355 D HA -0.121 4.517 4.640 -0.004 0.000 0.197 355 D C 1.669 178.038 176.300 0.115 0.000 0.987 355 D CA 0.841 54.882 54.000 0.068 0.000 0.829 355 D CB 0.241 41.035 40.800 -0.010 0.000 0.961 355 D HN -0.095 nan 8.370 nan 0.000 0.460 356 V N 0.701 120.509 119.914 -0.177 0.000 2.252 356 V HA -0.270 3.848 4.120 -0.004 0.000 0.249 356 V C 2.335 178.360 176.094 -0.115 0.000 1.056 356 V CA 1.224 63.225 62.300 -0.499 0.000 1.022 356 V CB -0.463 30.981 31.823 -0.633 0.000 0.641 356 V HN 0.315 nan 8.190 nan 0.000 0.445 357 I N -1.012 119.564 120.570 0.010 0.000 2.264 357 I HA -0.250 3.917 4.170 -0.004 0.000 0.248 357 I C 2.139 178.340 176.117 0.141 0.000 1.111 357 I CA 1.349 62.693 61.300 0.075 0.000 1.382 357 I CB -1.296 36.780 38.000 0.127 0.000 1.060 357 I HN 0.622 nan 8.210 nan 0.000 0.418 358 W N 1.705 123.072 121.300 0.113 0.000 2.409 358 W HA -0.165 4.492 4.660 -0.005 0.000 0.299 358 W C 2.578 179.229 176.519 0.220 0.000 1.203 358 W CA 1.230 58.678 57.345 0.172 0.000 1.298 358 W CB -0.234 29.327 29.460 0.168 0.000 1.127 358 W HN 0.137 nan 8.180 nan 0.000 0.528 359 Q N 0.058 120.033 119.800 0.290 0.000 2.123 359 Q HA -0.179 4.158 4.340 -0.004 0.000 0.199 359 Q C 1.911 177.933 176.000 0.036 0.000 0.966 359 Q CA 1.360 57.212 55.803 0.081 0.000 0.845 359 Q CB -0.446 28.583 28.738 0.486 0.000 0.907 359 Q HN 0.305 nan 8.270 nan 0.000 0.439 360 N N 1.110 119.895 118.700 0.142 0.000 2.069 360 N HA -0.179 4.559 4.740 -0.004 0.000 0.191 360 N C 1.605 177.119 175.510 0.007 0.000 1.031 360 N CA 1.250 54.349 53.050 0.081 0.000 0.852 360 N CB -0.195 38.343 38.487 0.085 0.000 1.018 360 N HN 0.036 nan 8.380 nan 0.000 0.423 361 K N 1.144 121.536 120.400 -0.014 0.000 2.025 361 K HA -0.011 4.307 4.320 -0.004 0.000 0.207 361 K C 1.899 178.560 176.600 0.102 0.000 1.049 361 K CA 0.615 56.927 56.287 0.043 0.000 0.933 361 K CB -0.758 31.749 32.500 0.011 0.000 0.714 361 K HN 0.131 nan 8.250 nan 0.000 0.438 362 L N 0.019 121.136 121.223 -0.178 0.000 2.046 362 L HA -0.083 4.254 4.340 -0.004 0.000 0.208 362 L C 1.935 178.606 176.870 -0.332 0.000 1.077 362 L CA 1.515 55.959 54.840 -0.659 0.000 0.747 362 L CB -0.556 40.695 42.059 -1.347 0.000 0.896 362 L HN 0.030 nan 8.230 nan 0.000 0.432 363 V N 0.079 119.859 119.914 -0.224 0.000 2.358 363 V HA -0.272 3.846 4.120 -0.004 0.000 0.246 363 V C 2.308 178.372 176.094 -0.051 0.000 1.047 363 V CA 1.884 64.094 62.300 -0.149 0.000 1.035 363 V CB -0.821 30.931 31.823 -0.119 0.000 0.658 363 V HN 0.464 nan 8.190 nan 0.000 0.452 364 D N -1.056 119.349 120.400 0.009 0.000 2.133 364 D HA -0.269 4.369 4.640 -0.004 0.000 0.192 364 D C 1.691 178.064 176.300 0.122 0.000 1.001 364 D CA 1.796 55.830 54.000 0.056 0.000 0.844 364 D CB -0.334 40.518 40.800 0.087 0.000 0.944 364 D HN 0.693 nan 8.370 nan 0.000 0.447 365 W N 0.664 121.962 121.300 -0.005 0.000 2.388 365 W HA -0.040 4.618 4.660 -0.005 0.000 0.294 365 W C 2.270 178.831 176.519 0.069 0.000 1.212 365 W CA 0.999 58.390 57.345 0.076 0.000 1.271 365 W CB -0.180 29.402 29.460 0.202 0.000 1.126 365 W HN -0.116 nan 8.180 nan 0.000 0.535 366 M N -0.228 119.421 119.600 0.082 0.000 2.200 366 M HA -0.152 4.325 4.480 -0.004 0.000 0.265 366 M C 1.934 178.210 176.300 -0.041 0.000 1.066 366 M CA 1.514 56.803 55.300 -0.018 0.000 1.127 366 M CB -0.497 32.066 32.600 -0.061 0.000 1.379 366 M HN -0.014 nan 8.290 nan 0.000 0.420 367 I N -0.095 120.442 120.570 -0.056 0.000 2.133 367 I HA -0.267 3.901 4.170 -0.004 0.000 0.238 367 I C 2.476 178.547 176.117 -0.075 0.000 1.074 367 I CA 1.405 62.671 61.300 -0.057 0.000 1.342 367 I CB -0.557 37.410 38.000 -0.054 0.000 1.053 367 I HN 0.251 nan 8.210 nan 0.000 0.404 368 E N 1.802 121.954 120.200 -0.080 0.000 2.108 368 E HA -0.261 4.086 4.350 -0.004 0.000 0.203 368 E C 1.482 177.989 176.600 -0.155 0.000 1.022 368 E CA 1.844 58.188 56.400 -0.094 0.000 0.823 368 E CB -0.161 29.499 29.700 -0.067 0.000 0.744 368 E HN 0.421 nan 8.360 nan 0.000 0.456 369 N N 0.091 118.633 118.700 -0.262 0.000 2.235 369 N HA 0.055 4.793 4.740 -0.004 0.000 0.209 369 N C -0.551 174.746 175.510 -0.356 0.000 1.122 369 N CA 0.297 53.159 53.050 -0.314 0.000 0.845 369 N CB 0.493 38.705 38.487 -0.459 0.000 1.004 369 N HN 0.153 nan 8.380 nan 0.000 0.499 370 K N 0.354 120.628 120.400 -0.211 0.000 3.117 370 K HA -0.167 4.151 4.320 -0.004 0.000 0.269 370 K C -1.010 175.433 176.600 -0.261 0.000 1.098 370 K CA 0.459 56.640 56.287 -0.176 0.000 0.785 370 K CB -1.968 30.430 32.500 -0.170 0.000 1.242 370 K HN 0.139 nan 8.250 nan 0.000 0.491 371 F N 0.767 120.662 119.950 -0.092 0.000 2.566 371 F HA 0.050 4.574 4.527 -0.004 0.000 0.349 371 F C 1.870 177.727 175.800 0.095 0.000 1.245 371 F CA -0.545 57.460 58.000 0.008 0.000 1.169 371 F CB 0.055 39.042 39.000 -0.022 0.000 1.470 371 F HN 0.279 nan 8.300 nan 0.000 0.634 372 C N -1.947 117.523 119.300 0.283 0.000 2.906 372 C HA 0.318 4.775 4.460 -0.004 0.000 0.274 372 C C 0.059 175.381 174.990 0.554 0.000 1.257 372 C CA -0.456 58.783 59.018 0.368 0.000 1.695 372 C CB -0.835 27.092 27.740 0.313 0.000 1.958 372 C HN 0.436 nan 8.230 nan 0.000 0.619 373 D N 1.493 122.170 120.400 0.461 0.000 2.391 373 D HA 0.682 5.320 4.640 -0.004 0.000 0.245 373 D C -0.575 175.952 176.300 0.378 0.000 1.069 373 D CA 0.249 54.424 54.000 0.293 0.000 0.831 373 D CB 1.766 42.685 40.800 0.198 0.000 1.204 373 D HN 0.577 nan 8.370 nan 0.000 0.503 374 F N -0.861 119.178 119.950 0.149 0.000 2.741 374 F HA 0.657 5.182 4.527 -0.004 0.000 0.311 374 F C -2.024 173.781 175.800 0.007 0.000 1.149 374 F CA -1.421 56.723 58.000 0.240 0.000 0.930 374 F CB 1.070 40.287 39.000 0.361 0.000 1.312 374 F HN 0.023 nan 8.300 nan 0.000 0.450 375 F N 1.861 122.174 119.950 0.605 0.000 2.507 375 F HA 0.426 4.951 4.527 -0.004 0.000 0.328 375 F C -0.884 175.207 175.800 0.486 0.000 1.136 375 F CA -0.940 57.326 58.000 0.444 0.000 0.930 375 F CB 1.540 40.696 39.000 0.259 0.000 1.166 375 F HN 0.620 nan 8.300 nan 0.000 0.436 376 Y N 3.747 124.259 120.300 0.354 0.000 2.309 376 Y HA 0.172 4.719 4.550 -0.004 0.000 0.327 376 Y C -0.651 175.284 175.900 0.059 0.000 1.172 376 Y CA -0.792 57.238 58.100 -0.117 0.000 1.280 376 Y CB 0.906 39.266 38.460 -0.167 0.000 1.234 376 Y HN 0.630 nan 8.280 nan 0.000 0.512 377 W N 7.993 128.958 121.300 -0.559 0.000 2.278 377 W HA 0.489 5.146 4.660 -0.005 0.000 0.317 377 W C -1.304 175.107 176.519 -0.180 0.000 1.030 377 W CA -0.440 56.807 57.345 -0.163 0.000 1.334 377 W CB 1.000 30.433 29.460 -0.045 0.000 1.215 377 W HN 0.750 nan 8.180 nan 0.000 0.405 378 S N 4.383 120.008 115.700 -0.125 0.000 2.671 378 S HA 0.291 4.759 4.470 -0.004 0.000 0.277 378 S C 0.341 174.926 174.600 -0.025 0.000 1.165 378 S CA -0.841 57.175 58.200 -0.306 0.000 0.822 378 S CB 1.738 64.460 63.200 -0.796 0.000 1.150 378 S HN 0.695 nan 8.310 nan 0.000 0.479 379 W N 2.011 123.161 121.300 -0.250 0.000 2.354 379 W HA -0.078 4.579 4.660 -0.004 0.000 0.315 379 W C -0.363 175.942 176.519 -0.358 0.000 1.206 379 W CA 1.470 58.631 57.345 -0.307 0.000 1.290 379 W CB -0.560 28.656 29.460 -0.406 0.000 1.152 379 W HN 0.707 nan 8.180 nan 0.000 0.489 380 N N 1.896 120.319 118.700 -0.461 0.000 2.407 380 N HA -0.063 4.674 4.740 -0.004 0.000 0.250 380 N C -1.491 173.604 175.510 -0.692 0.000 1.236 380 N CA -0.244 52.347 53.050 -0.765 0.000 0.879 380 N CB -0.137 37.919 38.487 -0.719 0.000 1.088 380 N HN 0.085 nan 8.380 nan 0.000 0.450 381 P HA -0.052 nan 4.420 nan 0.000 0.227 381 P C -0.282 176.886 177.300 -0.219 0.000 1.161 381 P CA 0.815 63.600 63.100 -0.526 0.000 0.788 381 P CB 0.144 31.412 31.700 -0.720 0.000 0.822 382 D N -0.053 120.255 120.400 -0.154 0.000 3.008 382 D HA 0.048 4.686 4.640 -0.004 0.000 0.242 382 D C -0.356 176.188 176.300 0.407 0.000 1.222 382 D CA -0.257 53.842 54.000 0.165 0.000 0.883 382 D CB -0.599 40.382 40.800 0.302 0.000 1.110 382 D HN -0.089 nan 8.370 nan 0.000 0.455 383 S N -0.660 115.246 115.700 0.343 0.000 2.566 383 S HA 0.509 4.977 4.470 -0.004 0.000 0.324 383 S C 1.459 176.172 174.600 0.189 0.000 1.081 383 S CA -0.375 58.050 58.200 0.374 0.000 1.105 383 S CB 1.038 64.554 63.200 0.525 0.000 0.981 383 S HN 0.288 nan 8.310 nan 0.000 0.464 384 G N 3.670 112.543 108.800 0.122 0.000 2.529 384 G HA2 -0.284 3.674 3.960 -0.004 0.000 0.219 384 G HA3 -0.284 3.674 3.960 -0.004 0.000 0.219 384 G C 0.691 175.600 174.900 0.015 0.000 1.177 384 G CA 1.737 46.870 45.100 0.054 0.000 0.773 384 G HN 0.814 nan 8.290 nan 0.000 0.573 385 D N -0.818 119.565 120.400 -0.029 0.000 2.348 385 D HA 0.064 4.702 4.640 -0.004 0.000 0.211 385 D C 2.162 178.440 176.300 -0.037 0.000 0.998 385 D CA 1.236 55.198 54.000 -0.063 0.000 0.873 385 D CB -0.083 40.637 40.800 -0.134 0.000 0.925 385 D HN 0.480 nan 8.370 nan 0.000 0.524 386 T N -3.744 110.832 114.554 0.037 0.000 2.969 386 T HA 0.429 4.776 4.350 -0.004 0.000 0.250 386 T C 1.427 176.204 174.700 0.128 0.000 1.021 386 T CA 0.083 62.240 62.100 0.096 0.000 1.003 386 T CB -0.023 68.976 68.868 0.218 0.000 1.040 386 T HN 0.307 nan 8.240 nan 0.000 0.492 387 G N 0.634 109.511 108.800 0.128 0.000 2.598 387 G HA2 0.260 4.218 3.960 -0.004 0.000 0.269 387 G HA3 0.260 4.218 3.960 -0.004 0.000 0.269 387 G C 0.133 175.120 174.900 0.144 0.000 1.289 387 G CA -0.229 44.948 45.100 0.128 0.000 0.926 387 G HN 1.433 nan 8.290 nan 0.000 0.567 388 G N -2.950 105.926 108.800 0.125 0.000 2.782 388 G HA2 0.642 4.599 3.960 -0.004 0.000 0.304 388 G HA3 0.642 4.599 3.960 -0.004 0.000 0.304 388 G C 0.787 175.765 174.900 0.130 0.000 1.315 388 G CA 0.086 45.230 45.100 0.073 0.000 0.791 388 G HN 0.946 nan 8.290 nan 0.000 0.519 389 I N -0.071 120.483 120.570 -0.027 0.000 2.406 389 I HA 0.123 4.290 4.170 -0.004 0.000 0.249 389 I C 0.884 176.836 176.117 -0.274 0.000 1.122 389 I CA 0.586 61.849 61.300 -0.062 0.000 1.431 389 I CB -0.099 37.878 38.000 -0.038 0.000 1.087 389 I HN 0.041 nan 8.210 nan 0.000 0.424 390 L N 1.092 121.922 121.223 -0.655 0.000 2.417 390 L HA 0.101 4.439 4.340 -0.004 0.000 0.268 390 L C 0.454 176.974 176.870 -0.583 0.000 1.158 390 L CA -0.063 54.330 54.840 -0.744 0.000 0.819 390 L CB 0.374 41.814 42.059 -1.033 0.000 1.112 390 L HN 0.198 nan 8.230 nan 0.000 0.458 391 Q N 0.829 120.201 119.800 -0.714 0.000 2.407 391 Q HA 0.005 4.342 4.340 -0.004 0.000 0.214 391 Q C 0.189 175.887 176.000 -0.502 0.000 1.043 391 Q CA -0.733 54.639 55.803 -0.718 0.000 0.983 391 Q CB 0.674 28.846 28.738 -0.942 0.000 1.211 391 Q HN 0.504 nan 8.270 nan 0.000 0.564 392 D N 1.081 121.286 120.400 -0.326 0.000 2.311 392 D HA -0.153 4.484 4.640 -0.004 0.000 0.212 392 D C 1.043 177.247 176.300 -0.160 0.000 0.972 392 D CA 1.103 54.959 54.000 -0.239 0.000 0.887 392 D CB -0.195 40.554 40.800 -0.085 0.000 0.915 392 D HN 0.539 nan 8.370 nan 0.000 0.497 393 D N -1.360 118.937 120.400 -0.172 0.000 2.378 393 D HA -0.185 4.452 4.640 -0.004 0.000 0.227 393 D C 0.402 176.746 176.300 0.074 0.000 1.012 393 D CA -0.093 53.880 54.000 -0.046 0.000 0.905 393 D CB -0.746 39.997 40.800 -0.094 0.000 0.895 393 D HN 0.306 nan 8.370 nan 0.000 0.532 394 W N -0.837 120.349 121.300 -0.190 0.000 3.520 394 W HA -0.299 4.359 4.660 -0.004 0.000 0.305 394 W C 0.721 177.108 176.519 -0.219 0.000 1.150 394 W CA 1.046 58.267 57.345 -0.208 0.000 0.656 394 W CB -2.070 27.326 29.460 -0.107 0.000 2.198 394 W HN 0.139 nan 8.180 nan 0.000 1.417 395 T N -4.030 110.480 114.554 -0.073 0.000 3.254 395 T HA 0.081 4.429 4.350 -0.004 0.000 0.267 395 T C 0.653 175.249 174.700 -0.173 0.000 0.946 395 T CA 0.772 62.823 62.100 -0.081 0.000 0.991 395 T CB 0.473 69.310 68.868 -0.052 0.000 1.205 395 T HN -0.161 nan 8.240 nan 0.000 0.494 396 T N 3.847 118.249 114.554 -0.254 0.000 2.909 396 T HA 0.674 5.021 4.350 -0.004 0.000 0.286 396 T C 0.110 174.563 174.700 -0.411 0.000 1.002 396 T CA -0.633 61.287 62.100 -0.299 0.000 1.074 396 T CB 0.886 69.557 68.868 -0.327 0.000 0.984 396 T HN 0.400 nan 8.240 nan 0.000 0.495 397 I N -1.491 118.869 120.570 -0.350 0.000 2.664 397 I HA 0.551 4.718 4.170 -0.004 0.000 0.308 397 I C -0.825 175.103 176.117 -0.314 0.000 0.984 397 I CA -1.359 59.728 61.300 -0.355 0.000 1.213 397 I CB 1.052 38.890 38.000 -0.269 0.000 1.379 397 I HN 0.646 nan 8.210 nan 0.000 0.501 398 W N 3.792 124.999 121.300 -0.155 0.000 2.659 398 W HA 0.209 4.866 4.660 -0.004 0.000 0.342 398 W C 1.330 177.849 176.519 -0.000 0.000 1.287 398 W CA -0.079 57.209 57.345 -0.096 0.000 1.460 398 W CB 0.446 29.873 29.460 -0.055 0.000 1.503 398 W HN 0.699 nan 8.180 nan 0.000 0.483 399 E N 1.753 122.083 120.200 0.217 0.000 2.077 399 E HA -0.276 4.072 4.350 -0.004 0.000 0.193 399 E C 1.912 178.639 176.600 0.212 0.000 0.989 399 E CA 2.144 58.662 56.400 0.197 0.000 0.800 399 E CB 0.141 29.916 29.700 0.126 0.000 0.746 399 E HN 0.513 nan 8.360 nan 0.000 0.452 400 D N 0.243 120.792 120.400 0.249 0.000 2.117 400 D HA -0.219 4.418 4.640 -0.004 0.000 0.198 400 D C 1.804 178.045 176.300 -0.098 0.000 0.982 400 D CA 1.151 55.274 54.000 0.205 0.000 0.828 400 D CB -0.491 40.544 40.800 0.392 0.000 0.967 400 D HN 0.169 nan 8.370 nan 0.000 0.464 401 K N -0.624 119.660 120.400 -0.193 0.000 2.026 401 K HA -0.220 4.097 4.320 -0.004 0.000 0.208 401 K C 2.291 178.652 176.600 -0.399 0.000 1.048 401 K CA 0.866 56.720 56.287 -0.721 0.000 0.929 401 K CB -0.401 31.948 32.500 -0.252 0.000 0.713 401 K HN 0.174 nan 8.250 nan 0.000 0.439 402 Y N 1.884 122.058 120.300 -0.210 0.000 2.224 402 Y HA -0.164 4.384 4.550 -0.004 0.000 0.289 402 Y C 1.737 177.544 175.900 -0.155 0.000 1.146 402 Y CA 1.647 59.656 58.100 -0.152 0.000 1.182 402 Y CB -0.236 38.199 38.460 -0.041 0.000 0.983 402 Y HN 0.196 nan 8.280 nan 0.000 0.524 403 N N 0.529 119.076 118.700 -0.254 0.000 2.216 403 N HA -0.174 4.563 4.740 -0.004 0.000 0.183 403 N C 1.596 176.925 175.510 -0.303 0.000 1.017 403 N CA 1.323 54.196 53.050 -0.294 0.000 0.861 403 N CB -0.662 37.785 38.487 -0.067 0.000 0.986 403 N HN 0.474 nan 8.380 nan 0.000 0.428 404 N N 0.861 119.401 118.700 -0.266 0.000 2.084 404 N HA -0.113 4.624 4.740 -0.004 0.000 0.190 404 N C 1.610 176.957 175.510 -0.271 0.000 1.030 404 N CA 0.704 53.628 53.050 -0.210 0.000 0.849 404 N CB -0.375 38.007 38.487 -0.174 0.000 1.012 404 N HN 0.073 nan 8.380 nan 0.000 0.423 405 L N 1.398 122.404 121.223 -0.363 0.000 2.083 405 L HA -0.047 4.291 4.340 -0.004 0.000 0.209 405 L C 2.075 178.692 176.870 -0.420 0.000 1.083 405 L CA 1.749 56.375 54.840 -0.356 0.000 0.752 405 L CB -0.821 40.998 42.059 -0.400 0.000 0.899 405 L HN 0.216 nan 8.230 nan 0.000 0.433 406 K N -0.501 119.546 120.400 -0.589 0.000 2.280 406 K HA -0.173 4.144 4.320 -0.004 0.000 0.202 406 K C 2.042 178.396 176.600 -0.410 0.000 1.047 406 K CA 0.909 56.829 56.287 -0.612 0.000 0.942 406 K CB -0.026 31.970 32.500 -0.840 0.000 0.739 406 K HN 0.382 nan 8.250 nan 0.000 0.457 407 R N 0.306 120.613 120.500 -0.322 0.000 2.159 407 R HA -0.114 4.223 4.340 -0.004 0.000 0.237 407 R C 2.201 178.351 176.300 -0.250 0.000 1.131 407 R CA 1.007 56.967 56.100 -0.234 0.000 0.982 407 R CB -0.292 29.908 30.300 -0.168 0.000 0.868 407 R HN 0.249 nan 8.270 nan 0.000 0.453 408 L N 0.159 121.191 121.223 -0.318 0.000 2.217 408 L HA -0.059 4.278 4.340 -0.004 0.000 0.211 408 L C 1.959 178.558 176.870 -0.452 0.000 1.107 408 L CA 0.974 55.619 54.840 -0.326 0.000 0.783 408 L CB -0.106 41.679 42.059 -0.457 0.000 0.919 408 L HN 0.209 nan 8.230 nan 0.000 0.442 409 M N -0.724 118.508 119.600 -0.612 0.000 2.633 409 M HA 0.071 4.549 4.480 -0.004 0.000 0.226 409 M C -0.611 175.426 176.300 -0.438 0.000 1.137 409 M CA 0.268 54.972 55.300 -0.992 0.000 1.020 409 M CB -0.232 31.830 32.600 -0.897 0.000 1.675 409 M HN 0.124 nan 8.290 nan 0.000 0.500 410 D N 0.000 120.239 120.400 -0.269 0.000 6.856 410 D HA 0.000 4.637 4.640 -0.004 0.000 0.175 410 D CA 0.000 53.930 54.000 -0.116 0.000 0.868 410 D CB 0.000 40.787 40.800 -0.021 0.000 0.688 410 D HN 0.000 nan 8.370 nan 0.000 0.683