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 3kda_1_B DATA FIRST_RESID 25 DATA SEQUENCE AEEFPVPNGF ESAYREVDGV KLHYVKGGQG PLVMLVHGFG QTWYEWHQLM DATA SEQUENCE PELAKRFTVI APDLPGLGQS EPPKTGYSGE QVAVYLHKLA RQFSPDRPFD DATA SEQUENCE LVAHDIGIWN TYPMVVKNQA DIARLVYMEA PIPDARIYRF PAFTAQGESL DATA SEQUENCE VWHFSFFAAD DRLAETLIAG KERFFLEHFI KSHASNTEVF SERLLDLYAR DATA SEQUENCE SYAKPHSLNA SFEYYRALNE SVRQNAELAK TRLQMPTMTL AGGGAGGMGT DATA SEQUENCE FQLEQMKAYA EDVEGHVLPG cGHWLPEEcA APMNRLVIDF LSRGRHHH 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 25 A HA 0.000 nan 4.320 nan 0.000 0.244 25 A C 0.000 177.584 177.584 -0.000 0.000 1.274 25 A CA 0.000 52.035 52.037 -0.004 0.000 0.836 25 A CB 0.000 19.010 19.000 0.016 0.000 0.831 26 E N 0.681 120.874 120.200 -0.010 0.000 2.171 26 E HA 0.394 4.739 4.350 -0.007 0.000 0.271 26 E C -0.069 176.488 176.600 -0.071 0.000 0.916 26 E CA -0.477 55.928 56.400 0.008 0.000 0.774 26 E CB 1.450 31.191 29.700 0.069 0.000 1.128 26 E HN 0.456 nan 8.360 nan 0.000 0.403 27 E N 1.486 121.638 120.200 -0.080 0.000 2.208 27 E HA -0.011 4.335 4.350 -0.007 0.000 0.193 27 E C -0.237 175.856 176.600 -0.845 0.000 0.988 27 E CA 0.914 57.069 56.400 -0.409 0.000 0.828 27 E CB 0.198 29.691 29.700 -0.345 0.000 0.763 27 E HN 0.288 nan 8.360 nan 0.000 0.478 28 F N -0.425 119.443 119.950 -0.136 0.000 2.588 28 F HA 0.339 4.862 4.527 -0.007 0.000 0.310 28 F C -2.449 173.299 175.800 -0.087 0.000 1.082 28 F CA -3.095 54.651 58.000 -0.422 0.000 0.929 28 F CB 1.349 39.819 39.000 -0.883 0.000 1.254 28 F HN -0.295 nan 8.300 nan 0.000 0.455 29 P HA 0.181 nan 4.420 nan 0.000 0.276 29 P C -0.727 176.813 177.300 0.400 0.000 1.243 29 P CA -0.196 62.992 63.100 0.146 0.000 0.768 29 P CB 0.793 32.526 31.700 0.055 0.000 0.856 30 V N 6.700 126.813 119.914 0.331 0.000 2.488 30 V HA 0.185 4.301 4.120 -0.007 0.000 0.277 30 V C -1.703 174.539 176.094 0.247 0.000 1.046 30 V CA -1.352 61.131 62.300 0.306 0.000 0.986 30 V CB 0.235 32.138 31.823 0.132 0.000 0.989 30 V HN 0.569 nan 8.190 nan 0.000 0.475 31 P HA 0.024 nan 4.420 nan 0.000 0.268 31 P C 0.152 177.618 177.300 0.276 0.000 1.208 31 P CA -0.221 63.007 63.100 0.214 0.000 0.777 31 P CB 0.293 32.048 31.700 0.092 0.000 0.875 32 N N 1.365 120.201 118.700 0.227 0.000 2.356 32 N HA -0.022 4.713 4.740 -0.007 0.000 0.252 32 N C 1.120 176.778 175.510 0.247 0.000 1.241 32 N CA 1.404 54.570 53.050 0.192 0.000 0.861 32 N CB -0.090 38.479 38.487 0.136 0.000 1.075 32 N HN 0.745 nan 8.380 nan 0.000 0.461 33 G N 2.218 111.105 108.800 0.146 0.000 2.176 33 G HA2 -0.262 3.694 3.960 -0.007 0.000 0.253 33 G HA3 -0.262 3.694 3.960 -0.007 0.000 0.253 33 G C -0.290 174.549 174.900 -0.101 0.000 0.979 33 G CA 0.007 45.122 45.100 0.025 0.000 0.641 33 G HN 0.541 nan 8.290 nan 0.000 0.530 34 F N 0.895 120.845 119.950 0.000 0.000 2.556 34 F HA 0.654 5.177 4.527 -0.006 0.000 0.327 34 F C 0.448 176.209 175.800 -0.064 0.000 1.059 34 F CA -0.574 57.405 58.000 -0.036 0.000 0.953 34 F CB 1.578 40.559 39.000 -0.032 0.000 1.227 34 F HN 0.281 nan 8.300 nan 0.000 0.478 35 E N -0.161 120.082 120.200 0.071 0.000 2.248 35 E HA 0.489 4.834 4.350 -0.007 0.000 0.267 35 E C -1.365 175.148 176.600 -0.144 0.000 0.877 35 E CA -0.996 55.387 56.400 -0.028 0.000 0.759 35 E CB 1.965 31.633 29.700 -0.053 0.000 1.182 35 E HN 0.377 nan 8.360 nan 0.000 0.418 36 S N 2.095 117.697 115.700 -0.164 0.000 2.489 36 S HA 0.650 5.115 4.470 -0.007 0.000 0.277 36 S C -0.629 173.772 174.600 -0.331 0.000 1.230 36 S CA 0.129 58.162 58.200 -0.278 0.000 1.053 36 S CB 0.327 63.496 63.200 -0.051 0.000 0.955 36 S HN 0.704 nan 8.310 nan 0.000 0.488 37 A N 4.178 126.557 122.820 -0.736 0.000 2.583 37 A HA 0.843 5.159 4.320 -0.007 0.000 0.289 37 A C -2.070 174.890 177.584 -1.040 0.000 1.151 37 A CA -0.696 50.931 52.037 -0.683 0.000 0.695 37 A CB 0.932 19.581 19.000 -0.584 0.000 1.290 37 A HN 0.798 nan 8.150 nan 0.000 0.419 38 Y N -0.617 119.514 120.300 -0.282 0.000 2.512 38 Y HA 0.792 5.338 4.550 -0.007 0.000 0.348 38 Y C 0.186 176.221 175.900 0.226 0.000 0.990 38 Y CA -0.535 57.561 58.100 -0.007 0.000 1.033 38 Y CB 2.263 40.757 38.460 0.057 0.000 1.259 38 Y HN 0.777 nan 8.280 nan 0.000 0.461 39 R N 1.636 122.425 120.500 0.482 0.000 2.564 39 R HA 0.334 4.670 4.340 -0.007 0.000 0.284 39 R C -1.555 174.888 176.300 0.240 0.000 1.031 39 R CA -0.835 55.477 56.100 0.353 0.000 0.904 39 R CB 1.706 32.223 30.300 0.362 0.000 1.199 39 R HN 0.792 nan 8.270 nan 0.000 0.443 40 E N 2.503 122.800 120.200 0.162 0.000 2.290 40 E HA 0.215 4.561 4.350 -0.007 0.000 0.277 40 E C -1.322 175.341 176.600 0.106 0.000 1.035 40 E CA -0.108 56.365 56.400 0.122 0.000 0.873 40 E CB 1.139 30.889 29.700 0.083 0.000 1.029 40 E HN 0.257 nan 8.360 nan 0.000 0.419 41 V N 5.287 125.285 119.914 0.140 0.000 2.482 41 V HA 0.163 4.279 4.120 -0.007 0.000 0.295 41 V C -0.702 175.528 176.094 0.227 0.000 1.026 41 V CA -0.839 61.554 62.300 0.156 0.000 0.856 41 V CB 1.678 33.620 31.823 0.198 0.000 1.001 41 V HN 0.852 nan 8.190 nan 0.000 0.424 42 D N 4.236 124.714 120.400 0.130 0.000 2.708 42 D HA -0.184 4.452 4.640 -0.007 0.000 0.236 42 D C 1.340 177.745 176.300 0.174 0.000 1.146 42 D CA 1.959 56.032 54.000 0.121 0.000 0.662 42 D CB -1.085 39.746 40.800 0.050 0.000 1.059 42 D HN 1.470 nan 8.370 nan 0.000 0.428 43 G N -2.382 106.491 108.800 0.122 0.000 2.162 43 G HA2 -0.268 3.688 3.960 -0.007 0.000 0.260 43 G HA3 -0.268 3.688 3.960 -0.007 0.000 0.260 43 G C 0.281 175.231 174.900 0.083 0.000 0.976 43 G CA 0.254 45.408 45.100 0.089 0.000 0.655 43 G HN 0.680 nan 8.290 nan 0.000 0.533 44 V N 0.739 120.717 119.914 0.107 0.000 2.409 44 V HA 0.470 4.585 4.120 -0.007 0.000 0.291 44 V C 0.519 176.645 176.094 0.054 0.000 1.020 44 V CA -0.880 61.430 62.300 0.017 0.000 0.848 44 V CB 1.805 33.520 31.823 -0.182 0.000 0.990 44 V HN 0.334 nan 8.190 nan 0.000 0.430 45 K N 5.714 126.150 120.400 0.059 0.000 2.292 45 K HA 0.453 4.769 4.320 -0.007 0.000 0.290 45 K C -0.870 175.855 176.600 0.209 0.000 1.083 45 K CA -0.320 56.050 56.287 0.137 0.000 0.918 45 K CB 0.232 32.794 32.500 0.103 0.000 1.089 45 K HN 0.600 nan 8.250 nan 0.000 0.473 46 L N 4.558 125.932 121.223 0.252 0.000 2.312 46 L HA 0.273 4.609 4.340 -0.007 0.000 0.281 46 L C 0.569 177.647 176.870 0.348 0.000 1.070 46 L CA -0.834 54.172 54.840 0.277 0.000 0.805 46 L CB 1.047 43.248 42.059 0.237 0.000 1.174 46 L HN 0.630 nan 8.230 nan 0.000 0.434 47 H N 3.610 122.774 119.070 0.156 0.000 2.487 47 H HA 0.403 4.954 4.556 -0.007 0.000 0.333 47 H C -1.476 173.823 175.328 -0.048 0.000 1.114 47 H CA -0.409 55.506 56.048 -0.222 0.000 1.310 47 H CB 1.349 30.981 29.762 -0.217 0.000 1.462 47 H HN 0.588 nan 8.280 nan 0.000 0.516 48 Y N 0.885 120.602 120.300 -0.970 0.000 2.638 48 Y HA 0.515 5.061 4.550 -0.007 0.000 0.335 48 Y C -2.063 173.273 175.900 -0.939 0.000 1.155 48 Y CA -1.129 56.516 58.100 -0.760 0.000 1.046 48 Y CB 0.682 38.946 38.460 -0.327 0.000 1.303 48 Y HN 0.226 nan 8.280 nan 0.000 0.460 49 V N 2.183 121.764 119.914 -0.554 0.000 2.540 49 V HA 0.588 4.703 4.120 -0.007 0.000 0.302 49 V C -0.714 175.366 176.094 -0.023 0.000 1.035 49 V CA -0.866 61.123 62.300 -0.519 0.000 0.873 49 V CB 1.547 32.712 31.823 -1.095 0.000 0.992 49 V HN 0.789 nan 8.190 nan 0.000 0.428 50 K N 2.559 123.034 120.400 0.125 0.000 2.498 50 K HA 0.818 5.134 4.320 -0.007 0.000 0.254 50 K C -0.533 176.056 176.600 -0.019 0.000 0.933 50 K CA -0.283 56.077 56.287 0.122 0.000 0.806 50 K CB 2.434 34.926 32.500 -0.013 0.000 1.301 50 K HN 0.975 nan 8.250 nan 0.000 0.432 51 G N 0.748 109.341 108.800 -0.343 0.000 2.523 51 G HA2 0.621 4.577 3.960 -0.007 0.000 0.291 51 G HA3 0.621 4.577 3.960 -0.007 0.000 0.291 51 G C -0.525 173.995 174.900 -0.633 0.000 1.450 51 G CA -0.110 44.446 45.100 -0.908 0.000 0.790 51 G HN 1.027 nan 8.290 nan 0.000 0.496 52 G N -1.004 107.495 108.800 -0.502 0.000 2.631 52 G HA2 0.434 4.390 3.960 -0.007 0.000 0.504 52 G HA3 0.434 4.390 3.960 -0.007 0.000 0.504 52 G C -1.043 173.728 174.900 -0.216 0.000 1.306 52 G CA -0.161 44.769 45.100 -0.283 0.000 0.897 52 G HN 1.009 nan 8.290 nan 0.000 0.520 53 Q N -0.631 119.045 119.800 -0.207 0.000 2.456 53 Q HA 0.756 5.092 4.340 -0.007 0.000 0.284 53 Q C 0.376 176.267 176.000 -0.182 0.000 1.061 53 Q CA 0.358 56.034 55.803 -0.212 0.000 0.799 53 Q CB 1.766 30.326 28.738 -0.297 0.000 1.445 53 Q HN 2.744 nan 8.270 nan 0.000 0.411 54 G N 1.044 109.786 108.800 -0.098 0.000 2.409 54 G HA2 -0.087 3.869 3.960 -0.007 0.000 0.421 54 G HA3 -0.087 3.869 3.960 -0.007 0.000 0.421 54 G C -2.972 171.966 174.900 0.062 0.000 1.259 54 G CA -1.122 43.963 45.100 -0.025 0.000 1.011 54 G HN 0.410 nan 8.290 nan 0.000 0.497 55 P HA 0.416 nan 4.420 nan 0.000 0.267 55 P C 0.045 177.527 177.300 0.303 0.000 1.200 55 P CA -0.383 62.852 63.100 0.225 0.000 0.772 55 P CB 0.584 32.464 31.700 0.299 0.000 0.855 56 L N 4.066 125.420 121.223 0.219 0.000 2.331 56 L HA 0.385 4.721 4.340 -0.007 0.000 0.278 56 L C -0.603 176.358 176.870 0.151 0.000 1.106 56 L CA -0.136 54.796 54.840 0.153 0.000 0.824 56 L CB 0.809 42.920 42.059 0.086 0.000 1.142 56 L HN 0.120 nan 8.230 nan 0.000 0.443 57 V N 7.459 127.397 119.914 0.041 0.000 2.487 57 V HA 0.495 4.611 4.120 -0.007 0.000 0.298 57 V C -0.461 175.598 176.094 -0.059 0.000 1.028 57 V CA -0.667 61.601 62.300 -0.054 0.000 0.860 57 V CB 1.704 33.352 31.823 -0.292 0.000 0.991 57 V HN 0.938 nan 8.190 nan 0.000 0.427 58 M N 7.566 127.159 119.600 -0.011 0.000 2.238 58 M HA 0.605 5.081 4.480 -0.007 0.000 0.350 58 M C -1.773 174.445 176.300 -0.137 0.000 1.138 58 M CA -0.471 54.792 55.300 -0.062 0.000 1.040 58 M CB 1.190 33.778 32.600 -0.020 0.000 1.639 58 M HN 0.622 nan 8.290 nan 0.000 0.451 59 L N 6.023 127.091 121.223 -0.258 0.000 2.305 59 L HA 0.622 4.958 4.340 -0.007 0.000 0.284 59 L C -1.127 175.602 176.870 -0.236 0.000 1.013 59 L CA -1.001 53.475 54.840 -0.607 0.000 0.819 59 L CB 1.593 42.904 42.059 -1.246 0.000 1.227 59 L HN 0.429 nan 8.230 nan 0.000 0.417 60 V N 1.963 121.895 119.914 0.030 0.000 2.407 60 V HA 0.257 4.372 4.120 -0.007 0.000 0.291 60 V C -0.046 176.380 176.094 0.554 0.000 1.018 60 V CA -0.809 61.665 62.300 0.290 0.000 0.842 60 V CB 1.093 33.004 31.823 0.145 0.000 0.996 60 V HN 0.851 nan 8.190 nan 0.000 0.426 61 H N 2.905 122.323 119.070 0.581 0.000 2.598 61 H HA 0.803 5.355 4.556 -0.007 0.000 0.371 61 H C 0.462 175.813 175.328 0.037 0.000 1.468 61 H CA 0.286 56.511 56.048 0.295 0.000 1.454 61 H CB 0.888 30.717 29.762 0.111 0.000 1.579 61 H HN 0.691 nan 8.280 nan 0.000 0.611 62 G N -0.974 107.820 108.800 -0.010 0.000 3.251 62 G HA2 0.331 4.287 3.960 -0.007 0.000 0.248 62 G HA3 0.331 4.287 3.960 -0.007 0.000 0.248 62 G C -1.339 173.574 174.900 0.022 0.000 1.320 62 G CA -1.034 43.962 45.100 -0.174 0.000 0.982 62 G HN 0.662 nan 8.290 nan 0.000 0.575 63 F N 0.697 120.564 119.950 -0.139 0.000 2.518 63 F HA 0.416 4.938 4.527 -0.008 0.000 0.359 63 F C 1.370 177.161 175.800 -0.015 0.000 1.118 63 F CA 1.493 59.468 58.000 -0.043 0.000 1.287 63 F CB 0.948 39.977 39.000 0.048 0.000 1.132 63 F HN 1.181 nan 8.300 nan 0.000 0.587 64 G N 3.416 111.449 108.800 -1.278 0.000 2.199 64 G HA2 -0.234 3.722 3.960 -0.007 0.000 0.254 64 G HA3 -0.234 3.722 3.960 -0.007 0.000 0.254 64 G C 0.025 174.432 174.900 -0.821 0.000 0.982 64 G CA 0.413 44.767 45.100 -1.242 0.000 0.632 64 G HN 0.765 nan 8.290 nan 0.000 0.529 65 Q N -1.129 118.347 119.800 -0.540 0.000 3.146 65 Q HA 0.760 5.096 4.340 -0.007 0.000 0.318 65 Q C 0.139 175.836 176.000 -0.505 0.000 0.992 65 Q CA -0.319 55.131 55.803 -0.589 0.000 0.809 65 Q CB 1.899 30.260 28.738 -0.627 0.000 1.490 65 Q HN 0.628 nan 8.270 nan 0.000 0.493 66 T N -3.897 110.244 114.554 -0.689 0.000 2.647 66 T HA 0.222 4.567 4.350 -0.007 0.000 0.295 66 T C 0.464 174.732 174.700 -0.720 0.000 1.126 66 T CA -0.739 60.724 62.100 -1.060 0.000 1.040 66 T CB -0.046 68.448 68.868 -0.623 0.000 1.472 66 T HN 0.936 nan 8.240 nan 0.000 0.500 67 W N 0.022 121.167 121.300 -0.258 0.000 2.341 67 W HA -0.237 4.419 4.660 -0.006 0.000 0.283 67 W C 1.335 177.901 176.519 0.078 0.000 1.215 67 W CA 1.248 58.669 57.345 0.126 0.000 1.211 67 W CB -1.220 28.331 29.460 0.152 0.000 1.131 67 W HN 0.714 nan 8.180 nan 0.000 0.552 68 Y N 3.763 123.114 120.300 -1.583 0.000 2.384 68 Y HA -0.253 4.293 4.550 -0.007 0.000 0.289 68 Y C 2.662 178.246 175.900 -0.526 0.000 1.152 68 Y CA 2.558 59.696 58.100 -1.604 0.000 1.258 68 Y CB -0.648 36.617 38.460 -1.992 0.000 0.979 68 Y HN 0.325 nan 8.280 nan 0.000 0.549 69 E N -1.784 118.155 120.200 -0.435 0.000 2.265 69 E HA -0.249 4.097 4.350 -0.007 0.000 0.196 69 E C 1.186 177.474 176.600 -0.520 0.000 0.996 69 E CA 1.581 57.716 56.400 -0.442 0.000 0.832 69 E CB -0.909 28.462 29.700 -0.548 0.000 0.756 69 E HN 0.638 nan 8.360 nan 0.000 0.491 70 W N 1.636 122.869 121.300 -0.112 0.000 3.290 70 W HA 0.118 4.774 4.660 -0.006 0.000 0.287 70 W C 1.990 178.412 176.519 -0.162 0.000 1.288 70 W CA -0.035 57.259 57.345 -0.085 0.000 1.725 70 W CB -0.026 29.463 29.460 0.049 0.000 1.103 70 W HN 0.276 nan 8.180 nan 0.000 0.670 71 H N -0.069 118.893 119.070 -0.179 0.000 2.489 71 H HA -0.072 4.480 4.556 -0.007 0.000 0.293 71 H C 1.203 176.450 175.328 -0.135 0.000 1.066 71 H CA 1.340 57.279 56.048 -0.182 0.000 1.305 71 H CB -0.306 29.179 29.762 -0.462 0.000 1.386 71 H HN 0.319 nan 8.280 nan 0.000 0.551 72 Q N 0.078 119.490 119.800 -0.648 0.000 2.163 72 Q HA 0.020 4.356 4.340 -0.007 0.000 0.198 72 Q C 2.409 178.331 176.000 -0.131 0.000 0.954 72 Q CA 0.695 56.264 55.803 -0.389 0.000 0.851 72 Q CB 0.212 28.686 28.738 -0.440 0.000 0.928 72 Q HN 0.310 nan 8.270 nan 0.000 0.459 73 L N 0.289 121.479 121.223 -0.055 0.000 2.109 73 L HA -0.054 4.282 4.340 -0.007 0.000 0.207 73 L C 2.025 178.935 176.870 0.066 0.000 1.086 73 L CA 1.449 56.314 54.840 0.042 0.000 0.760 73 L CB -0.191 41.951 42.059 0.138 0.000 0.910 73 L HN 0.169 nan 8.230 nan 0.000 0.437 74 M N -0.186 119.446 119.600 0.054 0.000 2.082 74 M HA -0.167 4.309 4.480 -0.007 0.000 0.258 74 M C -0.322 176.121 176.300 0.239 0.000 1.069 74 M CA 2.346 57.686 55.300 0.066 0.000 1.102 74 M CB -1.480 30.975 32.600 -0.242 0.000 1.336 74 M HN 0.175 nan 8.290 nan 0.000 0.404 75 P HA -0.128 nan 4.420 nan 0.000 0.217 75 P C 0.717 178.145 177.300 0.212 0.000 1.150 75 P CA 1.232 64.516 63.100 0.306 0.000 0.832 75 P CB -0.121 31.699 31.700 0.200 0.000 0.787 76 E N -0.370 119.916 120.200 0.144 0.000 2.047 76 E HA -0.095 4.250 4.350 -0.007 0.000 0.191 76 E C 2.054 178.741 176.600 0.145 0.000 0.987 76 E CA 0.822 57.291 56.400 0.115 0.000 0.799 76 E CB -0.722 29.023 29.700 0.075 0.000 0.752 76 E HN 0.212 nan 8.360 nan 0.000 0.449 77 L N 0.693 122.018 121.223 0.170 0.000 2.131 77 L HA -0.128 4.208 4.340 -0.007 0.000 0.210 77 L C 2.433 179.475 176.870 0.286 0.000 1.092 77 L CA 0.740 55.721 54.840 0.234 0.000 0.759 77 L CB -0.361 41.791 42.059 0.156 0.000 0.903 77 L HN 0.160 nan 8.230 nan 0.000 0.435 78 A N -0.430 122.538 122.820 0.247 0.000 2.172 78 A HA -0.130 4.186 4.320 -0.007 0.000 0.216 78 A C 2.089 179.721 177.584 0.080 0.000 1.154 78 A CA 0.912 53.044 52.037 0.158 0.000 0.701 78 A CB -0.222 18.854 19.000 0.127 0.000 0.789 78 A HN 0.261 nan 8.150 nan 0.000 0.465 79 K N -0.124 120.345 120.400 0.115 0.000 2.217 79 K HA -0.053 4.263 4.320 -0.007 0.000 0.202 79 K C 1.366 178.048 176.600 0.136 0.000 1.051 79 K CA 1.107 57.457 56.287 0.104 0.000 0.952 79 K CB -0.061 32.498 32.500 0.099 0.000 0.736 79 K HN 0.590 nan 8.250 nan 0.000 0.453 80 R N -1.242 119.294 120.500 0.060 0.000 2.453 80 R HA 0.252 4.588 4.340 -0.007 0.000 0.233 80 R C -0.084 175.926 176.300 -0.483 0.000 0.895 80 R CA -0.051 55.949 56.100 -0.166 0.000 1.028 80 R CB 0.691 30.785 30.300 -0.343 0.000 1.255 80 R HN -0.049 nan 8.270 nan 0.000 0.571 81 F N -0.182 119.799 119.950 0.052 0.000 2.613 81 F HA 0.328 4.851 4.527 -0.007 0.000 0.314 81 F C 0.069 175.850 175.800 -0.031 0.000 1.075 81 F CA -1.021 56.993 58.000 0.023 0.000 0.945 81 F CB 1.875 40.890 39.000 0.025 0.000 1.310 81 F HN -0.346 nan 8.300 nan 0.000 0.467 82 T N 2.440 117.088 114.554 0.155 0.000 2.761 82 T HA 0.482 4.828 4.350 -0.007 0.000 0.296 82 T C -0.432 174.300 174.700 0.053 0.000 0.934 82 T CA -0.324 61.792 62.100 0.026 0.000 1.091 82 T CB 0.545 69.396 68.868 -0.028 0.000 0.896 82 T HN 0.270 nan 8.240 nan 0.000 0.515 83 V N 5.418 125.354 119.914 0.036 0.000 2.417 83 V HA 0.541 4.657 4.120 -0.007 0.000 0.291 83 V C -0.091 176.033 176.094 0.050 0.000 1.024 83 V CA -0.864 61.487 62.300 0.086 0.000 0.861 83 V CB 1.604 33.578 31.823 0.252 0.000 0.985 83 V HN 0.814 nan 8.190 nan 0.000 0.436 84 I N 3.976 124.521 120.570 -0.042 0.000 2.466 84 I HA 0.811 4.977 4.170 -0.007 0.000 0.289 84 I C -0.149 175.944 176.117 -0.041 0.000 1.026 84 I CA -0.612 60.635 61.300 -0.089 0.000 1.078 84 I CB 1.596 39.425 38.000 -0.285 0.000 1.249 84 I HN 0.698 nan 8.210 nan 0.000 0.429 85 A N 9.468 132.309 122.820 0.034 0.000 2.431 85 A HA 0.698 5.014 4.320 -0.007 0.000 0.318 85 A C -2.834 174.866 177.584 0.193 0.000 1.330 85 A CA -1.431 50.691 52.037 0.141 0.000 0.804 85 A CB 0.432 19.618 19.000 0.309 0.000 1.135 85 A HN 0.439 nan 8.150 nan 0.000 0.483 86 P HA 0.310 nan 4.420 nan 0.000 0.279 86 P C -1.064 176.481 177.300 0.407 0.000 1.252 86 P CA -0.268 62.974 63.100 0.236 0.000 0.811 86 P CB 1.248 33.057 31.700 0.182 0.000 1.035 87 D N 1.372 122.017 120.400 0.408 0.000 2.308 87 D HA 0.241 4.876 4.640 -0.007 0.000 0.251 87 D C 0.599 177.168 176.300 0.449 0.000 1.127 87 D CA -0.137 54.198 54.000 0.559 0.000 0.876 87 D CB 0.598 41.709 40.800 0.519 0.000 1.176 87 D HN 0.248 nan 8.370 nan 0.000 0.446 88 L N 3.381 124.884 121.223 0.467 0.000 2.483 88 L HA 0.094 4.430 4.340 -0.007 0.000 0.276 88 L C -1.898 175.153 176.870 0.301 0.000 1.213 88 L CA -1.365 53.608 54.840 0.222 0.000 0.843 88 L CB -0.084 41.964 42.059 -0.019 0.000 1.107 88 L HN 0.105 nan 8.230 nan 0.000 0.487 89 P HA -0.041 nan 4.420 nan 0.000 0.260 89 P C 0.719 178.188 177.300 0.282 0.000 1.172 89 P CA 1.201 64.379 63.100 0.130 0.000 0.760 89 P CB 0.582 32.216 31.700 -0.110 0.000 0.773 90 G N 2.076 111.028 108.800 0.252 0.000 2.253 90 G HA2 -0.232 3.724 3.960 -0.007 0.000 0.251 90 G HA3 -0.232 3.724 3.960 -0.007 0.000 0.251 90 G C -0.027 175.106 174.900 0.388 0.000 0.998 90 G CA -0.157 45.158 45.100 0.358 0.000 0.621 90 G HN 0.460 nan 8.290 nan 0.000 0.524 91 L N -0.084 121.362 121.223 0.371 0.000 2.332 91 L HA 0.668 5.004 4.340 -0.007 0.000 0.269 91 L C 1.819 178.879 176.870 0.318 0.000 1.016 91 L CA -0.363 54.669 54.840 0.319 0.000 0.809 91 L CB 0.985 43.265 42.059 0.367 0.000 1.280 91 L HN 0.958 nan 8.230 nan 0.000 0.447 92 G N 0.922 109.876 108.800 0.256 0.000 2.651 92 G HA2 -0.367 3.589 3.960 -0.007 0.000 0.315 92 G HA3 -0.367 3.589 3.960 -0.007 0.000 0.315 92 G C 0.377 175.449 174.900 0.288 0.000 1.258 92 G CA 0.664 45.944 45.100 0.299 0.000 1.002 92 G HN 0.719 nan 8.290 nan 0.000 0.551 93 Q N 0.265 120.244 119.800 0.298 0.000 2.188 93 Q HA 0.438 4.774 4.340 -0.007 0.000 0.212 93 Q C 0.323 176.533 176.000 0.349 0.000 0.846 93 Q CA 0.101 56.042 55.803 0.229 0.000 0.989 93 Q CB 0.807 29.501 28.738 -0.073 0.000 1.114 93 Q HN 0.320 nan 8.270 nan 0.000 0.488 94 S N 1.328 117.239 115.700 0.351 0.000 2.525 94 S HA 0.167 4.632 4.470 -0.007 0.000 0.278 94 S C -0.072 174.649 174.600 0.202 0.000 1.234 94 S CA -0.526 57.853 58.200 0.298 0.000 1.058 94 S CB 1.025 64.391 63.200 0.277 0.000 0.983 94 S HN 0.211 nan 8.310 nan 0.000 0.495 95 E N 2.533 122.797 120.200 0.106 0.000 2.404 95 E HA 0.116 4.462 4.350 -0.007 0.000 0.261 95 E C -2.257 174.323 176.600 -0.033 0.000 1.074 95 E CA -1.470 54.923 56.400 -0.012 0.000 0.917 95 E CB 0.015 29.691 29.700 -0.040 0.000 0.965 95 E HN 0.284 nan 8.360 nan 0.000 0.433 96 P HA 0.037 nan 4.420 nan 0.000 0.270 96 P C -2.438 174.725 177.300 -0.228 0.000 1.223 96 P CA -0.949 62.115 63.100 -0.060 0.000 0.785 96 P CB -0.132 31.583 31.700 0.026 0.000 0.923 97 P HA 0.098 nan 4.420 nan 0.000 0.272 97 P C 0.062 177.246 177.300 -0.194 0.000 1.223 97 P CA 0.182 63.005 63.100 -0.461 0.000 0.784 97 P CB 0.986 32.366 31.700 -0.533 0.000 0.923 98 K N 0.375 120.780 120.400 0.007 0.000 2.323 98 K HA 0.004 4.320 4.320 -0.007 0.000 0.197 98 K C 1.797 178.440 176.600 0.071 0.000 1.043 98 K CA 1.203 57.522 56.287 0.053 0.000 0.997 98 K CB -0.067 32.487 32.500 0.090 0.000 0.807 98 K HN 0.607 nan 8.250 nan 0.000 0.497 99 T N -1.869 112.758 114.554 0.122 0.000 2.818 99 T HA 0.220 4.566 4.350 -0.007 0.000 0.246 99 T C 1.063 175.790 174.700 0.044 0.000 1.036 99 T CA 0.572 62.718 62.100 0.076 0.000 1.160 99 T CB 0.149 69.057 68.868 0.066 0.000 0.869 99 T HN 0.191 nan 8.240 nan 0.000 0.419 100 G N -1.067 107.740 108.800 0.013 0.000 2.342 100 G HA2 0.448 4.404 3.960 -0.007 0.000 0.297 100 G HA3 0.448 4.404 3.960 -0.007 0.000 0.297 100 G C -1.212 173.623 174.900 -0.108 0.000 1.313 100 G CA -0.694 44.407 45.100 0.001 0.000 0.830 100 G HN 0.167 nan 8.290 nan 0.000 0.506 101 Y N 0.914 121.201 120.300 -0.021 0.000 2.467 101 Y HA 0.351 4.897 4.550 -0.006 0.000 0.250 101 Y C 2.004 177.928 175.900 0.041 0.000 1.155 101 Y CA 0.148 58.181 58.100 -0.113 0.000 1.249 101 Y CB 0.632 38.879 38.460 -0.355 0.000 1.146 101 Y HN 0.579 nan 8.280 nan 0.000 0.524 102 S N -0.473 115.339 115.700 0.186 0.000 2.584 102 S HA 0.145 4.611 4.470 -0.007 0.000 0.270 102 S C 1.751 176.467 174.600 0.193 0.000 1.346 102 S CA -0.033 58.265 58.200 0.163 0.000 1.018 102 S CB 1.282 64.546 63.200 0.106 0.000 0.899 102 S HN 0.435 nan 8.310 nan 0.000 0.542 103 G N 0.368 109.276 108.800 0.180 0.000 2.440 103 G HA2 -0.212 3.744 3.960 -0.007 0.000 0.218 103 G HA3 -0.212 3.744 3.960 -0.007 0.000 0.218 103 G C 1.218 176.217 174.900 0.166 0.000 1.154 103 G CA 0.929 46.153 45.100 0.207 0.000 0.767 103 G HN 0.886 nan 8.290 nan 0.000 0.552 104 E N -0.067 120.204 120.200 0.119 0.000 2.110 104 E HA -0.142 4.204 4.350 -0.007 0.000 0.193 104 E C 2.596 179.235 176.600 0.065 0.000 0.988 104 E CA 0.991 57.437 56.400 0.077 0.000 0.804 104 E CB -0.048 29.683 29.700 0.052 0.000 0.745 104 E HN 0.584 nan 8.360 nan 0.000 0.458 105 Q N -0.343 119.505 119.800 0.081 0.000 2.046 105 Q HA -0.130 4.206 4.340 -0.007 0.000 0.200 105 Q C 2.292 178.366 176.000 0.122 0.000 0.975 105 Q CA 1.581 57.421 55.803 0.062 0.000 0.836 105 Q CB 0.122 28.907 28.738 0.078 0.000 0.896 105 Q HN 0.197 nan 8.270 nan 0.000 0.428 106 V N 0.921 120.970 119.914 0.225 0.000 2.427 106 V HA -0.227 3.888 4.120 -0.007 0.000 0.248 106 V C 2.226 178.500 176.094 0.300 0.000 1.051 106 V CA 1.583 64.096 62.300 0.355 0.000 1.048 106 V CB -0.929 31.113 31.823 0.365 0.000 0.666 106 V HN 0.384 nan 8.190 nan 0.000 0.456 107 A N -0.039 122.903 122.820 0.203 0.000 1.978 107 A HA -0.173 4.143 4.320 -0.007 0.000 0.220 107 A C 2.399 180.072 177.584 0.148 0.000 1.170 107 A CA 2.027 54.168 52.037 0.173 0.000 0.636 107 A CB -0.653 18.422 19.000 0.125 0.000 0.810 107 A HN 0.351 nan 8.150 nan 0.000 0.448 108 V N -1.358 118.588 119.914 0.054 0.000 2.332 108 V HA -0.316 3.800 4.120 -0.007 0.000 0.248 108 V C 2.360 178.450 176.094 -0.006 0.000 1.055 108 V CA 2.158 64.444 62.300 -0.023 0.000 1.038 108 V CB -1.095 30.610 31.823 -0.197 0.000 0.651 108 V HN 0.683 nan 8.190 nan 0.000 0.450 109 Y N -0.127 120.226 120.300 0.090 0.000 2.181 109 Y HA -0.153 4.393 4.550 -0.007 0.000 0.288 109 Y C 2.266 178.211 175.900 0.076 0.000 1.146 109 Y CA 1.431 59.575 58.100 0.073 0.000 1.164 109 Y CB -0.548 37.955 38.460 0.071 0.000 0.982 109 Y HN 0.148 nan 8.280 nan 0.000 0.515 110 L N -1.326 120.056 121.223 0.266 0.000 2.109 110 L HA -0.202 4.134 4.340 -0.007 0.000 0.207 110 L C 2.554 179.513 176.870 0.149 0.000 1.086 110 L CA 1.411 56.363 54.840 0.187 0.000 0.760 110 L CB -0.713 41.465 42.059 0.198 0.000 0.910 110 L HN 0.403 nan 8.230 nan 0.000 0.437 111 H N 1.258 120.389 119.070 0.101 0.000 2.321 111 H HA -0.155 4.397 4.556 -0.007 0.000 0.300 111 H C 2.094 177.434 175.328 0.021 0.000 1.087 111 H CA 1.667 57.780 56.048 0.108 0.000 1.319 111 H CB 0.320 30.153 29.762 0.118 0.000 1.379 111 H HN 0.248 nan 8.280 nan 0.000 0.501 112 K N 0.182 120.538 120.400 -0.073 0.000 2.057 112 K HA -0.140 4.176 4.320 -0.007 0.000 0.207 112 K C 2.354 178.845 176.600 -0.183 0.000 1.049 112 K CA 1.089 57.277 56.287 -0.165 0.000 0.931 112 K CB -0.128 32.336 32.500 -0.060 0.000 0.714 112 K HN 0.127 nan 8.250 nan 0.000 0.440 113 L N 1.282 122.447 121.223 -0.097 0.000 1.989 113 L HA -0.208 4.128 4.340 -0.007 0.000 0.211 113 L C 2.246 179.000 176.870 -0.194 0.000 1.071 113 L CA 2.074 56.847 54.840 -0.112 0.000 0.749 113 L CB -0.762 41.287 42.059 -0.017 0.000 0.890 113 L HN 0.147 nan 8.230 nan 0.000 0.431 114 A N -0.716 121.929 122.820 -0.292 0.000 1.908 114 A HA -0.196 4.120 4.320 -0.007 0.000 0.218 114 A C 2.247 179.561 177.584 -0.450 0.000 1.181 114 A CA 1.616 53.337 52.037 -0.527 0.000 0.627 114 A CB -0.553 17.701 19.000 -1.244 0.000 0.818 114 A HN 0.466 nan 8.150 nan 0.000 0.445 115 R N -0.352 119.897 120.500 -0.417 0.000 2.280 115 R HA 0.004 4.340 4.340 -0.007 0.000 0.207 115 R C 1.752 177.898 176.300 -0.257 0.000 1.043 115 R CA 0.561 56.490 56.100 -0.286 0.000 1.006 115 R CB -0.334 29.768 30.300 -0.330 0.000 0.885 115 R HN 0.613 nan 8.270 nan 0.000 0.467 116 Q N -0.755 118.826 119.800 -0.365 0.000 2.230 116 Q HA -0.011 4.325 4.340 -0.007 0.000 0.202 116 Q C 1.258 176.906 176.000 -0.586 0.000 0.963 116 Q CA 1.119 56.617 55.803 -0.508 0.000 0.866 116 Q CB 0.059 28.380 28.738 -0.695 0.000 0.931 116 Q HN 0.300 nan 8.270 nan 0.000 0.452 117 F N -1.104 118.740 119.950 -0.176 0.000 2.717 117 F HA 0.183 4.706 4.527 -0.007 0.000 0.295 117 F C 1.185 176.919 175.800 -0.110 0.000 1.117 117 F CA 0.000 57.911 58.000 -0.148 0.000 1.361 117 F CB 0.622 39.504 39.000 -0.196 0.000 1.112 117 F HN -0.260 nan 8.300 nan 0.000 0.594 118 S N 1.400 117.110 115.700 0.017 0.000 2.204 118 S HA 0.271 4.737 4.470 -0.007 0.000 0.178 118 S C -1.869 172.750 174.600 0.030 0.000 1.493 118 S CA -1.142 57.086 58.200 0.046 0.000 1.266 118 S CB 0.223 63.480 63.200 0.095 0.000 1.232 118 S HN -0.128 nan 8.310 nan 0.000 0.406 119 P HA 0.139 nan 4.420 nan 0.000 0.225 119 P C 0.018 177.331 177.300 0.021 0.000 1.156 119 P CA 0.786 63.877 63.100 -0.017 0.000 0.787 119 P CB 0.213 31.887 31.700 -0.044 0.000 0.802 120 D N -0.959 119.463 120.400 0.036 0.000 2.469 120 D HA 0.163 4.798 4.640 -0.007 0.000 0.213 120 D C 0.675 177.007 176.300 0.054 0.000 1.135 120 D CA 0.180 54.203 54.000 0.038 0.000 0.834 120 D CB 0.964 41.779 40.800 0.025 0.000 1.009 120 D HN 0.209 nan 8.370 nan 0.000 0.507 121 R N 0.478 121.026 120.500 0.081 0.000 2.740 121 R HA 0.462 4.798 4.340 -0.007 0.000 0.273 121 R C -2.875 173.507 176.300 0.137 0.000 0.998 121 R CA -1.686 54.468 56.100 0.091 0.000 0.900 121 R CB 1.772 32.125 30.300 0.087 0.000 1.223 121 R HN -0.193 nan 8.270 nan 0.000 0.466 122 P HA 0.140 nan 4.420 nan 0.000 0.272 122 P C -1.009 176.375 177.300 0.139 0.000 1.230 122 P CA -0.152 62.983 63.100 0.059 0.000 0.788 122 P CB 0.342 32.028 31.700 -0.023 0.000 0.949 123 F N -1.410 118.565 119.950 0.041 0.000 2.611 123 F HA 0.690 5.213 4.527 -0.007 0.000 0.324 123 F C -0.456 175.348 175.800 0.007 0.000 1.061 123 F CA -1.272 56.747 58.000 0.032 0.000 0.954 123 F CB 0.845 39.862 39.000 0.028 0.000 1.301 123 F HN 0.022 nan 8.300 nan 0.000 0.482 124 D N 1.358 121.839 120.400 0.135 0.000 2.253 124 D HA 0.517 5.152 4.640 -0.007 0.000 0.249 124 D C -1.263 175.092 176.300 0.092 0.000 1.049 124 D CA -0.056 53.939 54.000 -0.009 0.000 0.929 124 D CB 2.124 42.846 40.800 -0.131 0.000 1.176 124 D HN 0.604 nan 8.370 nan 0.000 0.437 125 L N 1.345 122.574 121.223 0.011 0.000 2.410 125 L HA 0.496 4.832 4.340 -0.007 0.000 0.270 125 L C -1.568 175.304 176.870 0.003 0.000 0.983 125 L CA -0.618 54.261 54.840 0.065 0.000 0.822 125 L CB 2.013 44.137 42.059 0.108 0.000 1.285 125 L HN 0.129 nan 8.230 nan 0.000 0.409 126 V N 4.202 124.091 119.914 -0.041 0.000 2.531 126 V HA 0.964 5.080 4.120 -0.007 0.000 0.301 126 V C -0.236 175.871 176.094 0.022 0.000 1.034 126 V CA -0.169 62.093 62.300 -0.064 0.000 0.865 126 V CB 1.315 32.956 31.823 -0.304 0.000 0.995 126 V HN 0.999 nan 8.190 nan 0.000 0.424 127 A N 3.128 126.105 122.820 0.262 0.000 2.475 127 A HA 0.811 5.127 4.320 -0.007 0.000 0.301 127 A C -1.240 176.563 177.584 0.365 0.000 1.059 127 A CA -0.559 51.670 52.037 0.320 0.000 0.710 127 A CB 1.615 20.779 19.000 0.273 0.000 1.288 127 A HN 1.008 nan 8.150 nan 0.000 0.408 128 H N 1.082 120.294 119.070 0.236 0.000 2.589 128 H HA 0.477 5.028 4.556 -0.007 0.000 0.351 128 H C 0.198 175.474 175.328 -0.086 0.000 1.074 128 H CA 0.394 56.491 56.048 0.082 0.000 1.203 128 H CB 1.298 31.110 29.762 0.084 0.000 1.558 128 H HN 1.069 nan 8.280 nan 0.000 0.522 129 D N 1.966 122.296 120.400 -0.116 0.000 3.639 129 D HA -0.342 4.294 4.640 -0.007 0.000 0.162 129 D C 1.504 177.468 176.300 -0.561 0.000 1.054 129 D CA 2.810 56.615 54.000 -0.326 0.000 1.085 129 D CB -0.859 39.658 40.800 -0.472 0.000 0.547 129 D HN 0.644 nan 8.370 nan 0.000 0.595 130 I N -1.722 118.380 120.570 -0.781 0.000 2.916 130 I HA 0.177 4.342 4.170 -0.007 0.000 0.267 130 I C 2.014 177.803 176.117 -0.547 0.000 1.263 130 I CA 1.285 61.913 61.300 -1.119 0.000 1.471 130 I CB -0.924 36.373 38.000 -1.173 0.000 1.089 130 I HN 0.332 nan 8.210 nan 0.000 0.468 131 G N 2.231 110.815 108.800 -0.359 0.000 2.475 131 G HA2 -0.194 3.762 3.960 -0.007 0.000 0.220 131 G HA3 -0.194 3.762 3.960 -0.007 0.000 0.220 131 G C 1.599 176.437 174.900 -0.104 0.000 1.125 131 G CA 1.130 46.135 45.100 -0.159 0.000 0.755 131 G HN 0.520 nan 8.290 nan 0.000 0.565 132 I N -0.715 119.714 120.570 -0.236 0.000 2.202 132 I HA -0.133 4.032 4.170 -0.007 0.000 0.242 132 I C 2.576 178.701 176.117 0.014 0.000 1.091 132 I CA 0.786 61.851 61.300 -0.392 0.000 1.368 132 I CB -0.274 37.403 38.000 -0.539 0.000 1.058 132 I HN 0.184 nan 8.210 nan 0.000 0.410 133 W N 1.236 122.435 121.300 -0.168 0.000 2.342 133 W HA -0.166 4.489 4.660 -0.008 0.000 0.297 133 W C 2.159 178.693 176.519 0.025 0.000 1.213 133 W CA 0.700 57.998 57.345 -0.078 0.000 1.251 133 W CB -1.385 28.002 29.460 -0.122 0.000 1.136 133 W HN 0.194 nan 8.180 nan 0.000 0.526 134 N N -0.814 118.031 118.700 0.241 0.000 2.398 134 N HA -0.023 4.712 4.740 -0.007 0.000 0.188 134 N C 1.341 176.974 175.510 0.205 0.000 1.122 134 N CA 1.497 54.676 53.050 0.215 0.000 0.866 134 N CB 0.067 38.638 38.487 0.140 0.000 0.970 134 N HN 0.307 nan 8.380 nan 0.000 0.462 135 T N -4.140 110.548 114.554 0.225 0.000 2.989 135 T HA -0.003 4.343 4.350 -0.007 0.000 0.250 135 T C 1.761 176.632 174.700 0.286 0.000 0.981 135 T CA -0.276 61.980 62.100 0.259 0.000 0.980 135 T CB -0.462 68.595 68.868 0.315 0.000 1.133 135 T HN 0.052 nan 8.240 nan 0.000 0.489 136 Y N 4.205 124.648 120.300 0.239 0.000 2.102 136 Y HA -0.034 4.512 4.550 -0.007 0.000 0.280 136 Y C -1.135 174.850 175.900 0.140 0.000 1.178 136 Y CA 1.673 59.913 58.100 0.234 0.000 1.146 136 Y CB -1.392 37.170 38.460 0.170 0.000 0.968 136 Y HN 0.215 nan 8.280 nan 0.000 0.504 137 P HA -0.217 nan 4.420 nan 0.000 0.216 137 P C 1.618 178.797 177.300 -0.201 0.000 1.150 137 P CA 2.644 65.614 63.100 -0.216 0.000 0.837 137 P CB -0.405 31.290 31.700 -0.008 0.000 0.786 138 M N -2.765 116.775 119.600 -0.099 0.000 2.349 138 M HA -0.005 4.471 4.480 -0.007 0.000 0.266 138 M C 1.572 177.762 176.300 -0.183 0.000 1.076 138 M CA 1.766 56.977 55.300 -0.150 0.000 1.126 138 M CB -1.625 30.944 32.600 -0.052 0.000 1.392 138 M HN -0.316 nan 8.290 nan 0.000 0.440 139 V N -0.208 119.627 119.914 -0.132 0.000 2.307 139 V HA -0.160 3.956 4.120 -0.007 0.000 0.245 139 V C 2.490 178.469 176.094 -0.192 0.000 1.045 139 V CA 1.695 63.912 62.300 -0.138 0.000 1.024 139 V CB -0.661 31.121 31.823 -0.068 0.000 0.651 139 V HN 0.517 nan 8.190 nan 0.000 0.449 140 V N -0.343 119.387 119.914 -0.308 0.000 2.548 140 V HA -0.150 3.966 4.120 -0.007 0.000 0.249 140 V C 2.308 178.297 176.094 -0.174 0.000 1.055 140 V CA 1.840 63.989 62.300 -0.250 0.000 1.065 140 V CB -0.353 31.242 31.823 -0.380 0.000 0.681 140 V HN 0.537 nan 8.190 nan 0.000 0.462 141 K N 0.319 120.603 120.400 -0.194 0.000 2.365 141 K HA 0.114 4.430 4.320 -0.007 0.000 0.197 141 K C 0.278 176.788 176.600 -0.151 0.000 1.042 141 K CA 0.571 56.768 56.287 -0.150 0.000 0.987 141 K CB 0.061 32.471 32.500 -0.149 0.000 0.779 141 K HN 0.480 nan 8.250 nan 0.000 0.484 142 N N 1.199 119.790 118.700 -0.181 0.000 2.646 142 N HA 0.071 4.807 4.740 -0.007 0.000 0.303 142 N C 0.113 175.556 175.510 -0.112 0.000 1.921 142 N CA -0.006 52.954 53.050 -0.151 0.000 0.872 142 N CB 1.174 39.502 38.487 -0.264 0.000 1.327 142 N HN 0.124 nan 8.380 nan 0.000 0.492 143 Q N 0.550 120.294 119.800 -0.094 0.000 2.181 143 Q HA -0.084 4.252 4.340 -0.007 0.000 0.205 143 Q C 1.891 177.842 176.000 -0.081 0.000 0.980 143 Q CA 1.527 57.278 55.803 -0.087 0.000 0.862 143 Q CB 0.044 28.746 28.738 -0.060 0.000 0.905 143 Q HN 0.475 nan 8.270 nan 0.000 0.429 144 A N 1.247 124.035 122.820 -0.053 0.000 2.067 144 A HA -0.168 4.148 4.320 -0.007 0.000 0.219 144 A C 1.243 178.799 177.584 -0.046 0.000 1.158 144 A CA 1.443 53.458 52.037 -0.037 0.000 0.661 144 A CB -0.104 18.889 19.000 -0.012 0.000 0.801 144 A HN 0.198 nan 8.150 nan 0.000 0.452 145 D N -0.536 119.829 120.400 -0.058 0.000 2.347 145 D HA 0.076 4.711 4.640 -0.007 0.000 0.213 145 D C 0.112 176.182 176.300 -0.384 0.000 0.985 145 D CA 0.451 54.406 54.000 -0.076 0.000 0.879 145 D CB 0.180 41.056 40.800 0.126 0.000 0.919 145 D HN 0.264 nan 8.370 nan 0.000 0.526 146 I N 1.096 121.457 120.570 -0.348 0.000 2.359 146 I HA 0.285 4.451 4.170 -0.007 0.000 0.284 146 I C 1.173 177.148 176.117 -0.236 0.000 1.018 146 I CA -0.723 60.314 61.300 -0.439 0.000 1.173 146 I CB 0.842 38.640 38.000 -0.338 0.000 1.326 146 I HN -0.217 nan 8.210 nan 0.000 0.462 147 A N 7.883 130.583 122.820 -0.201 0.000 1.872 147 A HA 0.099 4.415 4.320 -0.007 0.000 0.214 147 A C 1.074 178.610 177.584 -0.081 0.000 1.187 147 A CA 1.022 53.001 52.037 -0.097 0.000 0.614 147 A CB 0.286 19.261 19.000 -0.042 0.000 0.826 147 A HN 0.675 nan 8.150 nan 0.000 0.442 148 R N -2.240 118.211 120.500 -0.082 0.000 2.740 148 R HA 0.655 4.991 4.340 -0.007 0.000 0.273 148 R C -2.123 174.177 176.300 0.000 0.000 0.998 148 R CA -0.745 55.344 56.100 -0.019 0.000 0.900 148 R CB 1.670 31.937 30.300 -0.055 0.000 1.223 148 R HN 0.244 nan 8.270 nan 0.000 0.466 149 L N 1.057 122.328 121.223 0.081 0.000 2.436 149 L HA 0.545 4.880 4.340 -0.007 0.000 0.268 149 L C -1.662 175.178 176.870 -0.050 0.000 0.974 149 L CA -0.608 54.192 54.840 -0.066 0.000 0.826 149 L CB 2.440 44.362 42.059 -0.228 0.000 1.291 149 L HN 0.400 nan 8.230 nan 0.000 0.406 150 V N 5.363 125.238 119.914 -0.065 0.000 2.483 150 V HA 0.509 4.624 4.120 -0.007 0.000 0.297 150 V C -1.198 174.980 176.094 0.139 0.000 1.027 150 V CA -0.546 61.726 62.300 -0.047 0.000 0.855 150 V CB 1.455 33.265 31.823 -0.022 0.000 0.995 150 V HN 0.528 nan 8.190 nan 0.000 0.424 151 Y N 5.493 125.790 120.300 -0.005 0.000 2.364 151 Y HA 0.776 5.322 4.550 -0.006 0.000 0.340 151 Y C 0.129 176.055 175.900 0.043 0.000 0.975 151 Y CA -1.739 56.386 58.100 0.042 0.000 1.089 151 Y CB 2.168 40.652 38.460 0.040 0.000 1.192 151 Y HN 0.721 nan 8.280 nan 0.000 0.454 152 M N 1.475 121.198 119.600 0.204 0.000 2.386 152 M HA 0.568 5.044 4.480 -0.007 0.000 0.293 152 M C -0.666 175.714 176.300 0.133 0.000 1.120 152 M CA -0.765 54.602 55.300 0.112 0.000 0.909 152 M CB 2.599 35.207 32.600 0.012 0.000 1.661 152 M HN 0.513 nan 8.290 nan 0.000 0.452 153 E N 0.731 121.001 120.200 0.117 0.000 2.246 153 E HA -0.117 4.228 4.350 -0.007 0.000 0.211 153 E C -1.155 175.561 176.600 0.193 0.000 1.278 153 E CA 1.333 57.822 56.400 0.149 0.000 0.694 153 E CB -1.376 28.343 29.700 0.031 0.000 1.166 153 E HN 1.069 nan 8.360 nan 0.000 0.370 154 A N 0.096 123.016 122.820 0.166 0.000 2.586 154 A HA 0.557 4.873 4.320 -0.007 0.000 0.298 154 A C -2.898 174.840 177.584 0.256 0.000 1.013 154 A CA -1.061 51.080 52.037 0.173 0.000 0.707 154 A CB 1.352 20.385 19.000 0.054 0.000 1.276 154 A HN -0.031 nan 8.150 nan 0.000 0.414 155 P HA 0.434 nan 4.420 nan 0.000 0.275 155 P C -0.303 177.138 177.300 0.236 0.000 1.227 155 P CA 0.064 63.397 63.100 0.388 0.000 0.781 155 P CB 0.430 32.326 31.700 0.326 0.000 0.906 156 I N 4.420 124.999 120.570 0.016 0.000 2.648 156 I HA 0.025 4.191 4.170 -0.007 0.000 0.284 156 I C -1.833 174.133 176.117 -0.253 0.000 1.153 156 I CA -1.770 59.386 61.300 -0.240 0.000 1.426 156 I CB -0.074 37.499 38.000 -0.712 0.000 1.381 156 I HN 0.132 nan 8.210 nan 0.000 0.571 157 P HA 0.056 nan 4.420 nan 0.000 0.264 157 P C -1.417 175.747 177.300 -0.227 0.000 1.229 157 P CA 0.200 63.023 63.100 -0.462 0.000 0.780 157 P CB 0.272 31.590 31.700 -0.637 0.000 0.808 158 D N 1.758 122.057 120.400 -0.167 0.000 2.768 158 D HA 0.317 4.953 4.640 -0.007 0.000 0.327 158 D C 0.573 176.779 176.300 -0.157 0.000 1.302 158 D CA -0.873 53.089 54.000 -0.062 0.000 0.897 158 D CB -0.008 40.851 40.800 0.099 0.000 1.420 158 D HN 0.040 nan 8.370 nan 0.000 0.494 159 A N -0.441 122.354 122.820 -0.042 0.000 2.125 159 A HA -0.118 4.198 4.320 -0.007 0.000 0.219 159 A C 1.895 179.464 177.584 -0.024 0.000 1.156 159 A CA 1.259 53.285 52.037 -0.019 0.000 0.671 159 A CB -0.754 18.355 19.000 0.181 0.000 0.794 159 A HN 0.486 nan 8.150 nan 0.000 0.459 160 R N 0.006 120.541 120.500 0.059 0.000 2.159 160 R HA -0.135 4.201 4.340 -0.007 0.000 0.237 160 R C 2.006 178.426 176.300 0.199 0.000 1.131 160 R CA 1.577 57.786 56.100 0.182 0.000 0.982 160 R CB -0.754 29.778 30.300 0.385 0.000 0.868 160 R HN 0.863 nan 8.270 nan 0.000 0.453 161 I N -2.370 118.220 120.570 0.033 0.000 2.567 161 I HA -0.198 3.968 4.170 -0.007 0.000 0.257 161 I C 0.860 177.062 176.117 0.142 0.000 1.184 161 I CA 1.341 62.706 61.300 0.107 0.000 1.451 161 I CB -0.283 37.665 38.000 -0.087 0.000 1.089 161 I HN -0.005 nan 8.210 nan 0.000 0.441 162 Y N 1.681 122.113 120.300 0.221 0.000 2.529 162 Y HA 0.193 4.738 4.550 -0.007 0.000 0.290 162 Y C 2.160 178.141 175.900 0.134 0.000 1.177 162 Y CA 0.099 58.294 58.100 0.159 0.000 1.305 162 Y CB -0.596 37.928 38.460 0.106 0.000 1.047 162 Y HN 0.174 nan 8.280 nan 0.000 0.522 163 R N -1.189 119.445 120.500 0.223 0.000 2.312 163 R HA 0.135 4.471 4.340 -0.007 0.000 0.205 163 R C -0.332 175.960 176.300 -0.015 0.000 0.904 163 R CA -0.181 55.965 56.100 0.076 0.000 1.052 163 R CB 0.049 30.347 30.300 -0.004 0.000 1.014 163 R HN 0.096 nan 8.270 nan 0.000 0.503 164 F N 3.159 123.100 119.950 -0.016 0.000 2.518 164 F HA 0.132 4.655 4.527 -0.007 0.000 0.359 164 F C -1.261 174.526 175.800 -0.023 0.000 1.118 164 F CA -1.879 56.078 58.000 -0.073 0.000 1.287 164 F CB 0.256 39.151 39.000 -0.176 0.000 1.132 164 F HN -0.087 nan 8.300 nan 0.000 0.587 165 P HA 0.213 nan 4.420 nan 0.000 0.282 165 P C -0.351 177.034 177.300 0.142 0.000 1.249 165 P CA -0.374 62.792 63.100 0.110 0.000 0.806 165 P CB 1.534 33.270 31.700 0.060 0.000 0.984 166 A N 2.119 125.029 122.820 0.150 0.000 2.066 166 A HA 0.079 4.395 4.320 -0.007 0.000 0.218 166 A C 0.461 178.191 177.584 0.242 0.000 1.157 166 A CA 1.066 53.210 52.037 0.178 0.000 0.670 166 A CB -0.594 18.485 19.000 0.132 0.000 0.804 166 A HN 0.567 nan 8.150 nan 0.000 0.453 167 F N -0.961 118.995 119.950 0.010 0.000 2.650 167 F HA 0.473 4.996 4.527 -0.007 0.000 0.310 167 F C -0.378 175.415 175.800 -0.011 0.000 1.112 167 F CA -0.195 57.790 58.000 -0.026 0.000 0.986 167 F CB 1.296 40.261 39.000 -0.057 0.000 1.285 167 F HN 0.050 nan 8.300 nan 0.000 0.440 168 T N 1.118 115.252 114.554 -0.700 0.000 2.916 168 T HA 0.677 5.023 4.350 -0.007 0.000 0.292 168 T C 0.610 174.918 174.700 -0.652 0.000 1.064 168 T CA -0.253 61.556 62.100 -0.484 0.000 1.011 168 T CB 1.637 70.343 68.868 -0.269 0.000 1.152 168 T HN 0.985 nan 8.240 nan 0.000 0.510 169 A N 0.260 122.882 122.820 -0.330 0.000 2.178 169 A HA 0.038 4.354 4.320 -0.007 0.000 0.218 169 A C 1.346 178.793 177.584 -0.228 0.000 1.157 169 A CA 0.985 52.880 52.037 -0.237 0.000 0.689 169 A CB -0.722 18.206 19.000 -0.120 0.000 0.787 169 A HN 0.746 nan 8.150 nan 0.000 0.465 170 Q N -0.704 118.941 119.800 -0.258 0.000 2.302 170 Q HA 0.466 4.801 4.340 -0.007 0.000 0.332 170 Q C 0.804 176.661 176.000 -0.238 0.000 0.913 170 Q CA 0.483 56.170 55.803 -0.193 0.000 1.098 170 Q CB 0.292 28.953 28.738 -0.129 0.000 1.236 170 Q HN 0.721 nan 8.270 nan 0.000 0.436 171 G N 1.305 109.863 108.800 -0.403 0.000 2.539 171 G HA2 -0.347 3.609 3.960 -0.007 0.000 0.256 171 G HA3 -0.347 3.609 3.960 -0.007 0.000 0.256 171 G C -0.342 174.384 174.900 -0.290 0.000 1.233 171 G CA -0.205 44.704 45.100 -0.319 0.000 0.936 171 G HN 0.595 nan 8.290 nan 0.000 0.571 172 E N 0.353 120.535 120.200 -0.029 0.000 2.442 172 E HA 0.436 4.782 4.350 -0.007 0.000 0.262 172 E C 0.838 177.495 176.600 0.094 0.000 1.004 172 E CA 0.238 56.676 56.400 0.063 0.000 0.928 172 E CB 0.685 30.476 29.700 0.151 0.000 0.937 172 E HN 1.144 nan 8.360 nan 0.000 0.446 173 S N 3.320 119.164 115.700 0.240 0.000 2.681 173 S HA 0.174 4.639 4.470 -0.007 0.000 0.270 173 S C 1.117 175.817 174.600 0.167 0.000 1.209 173 S CA -0.881 57.418 58.200 0.164 0.000 0.988 173 S CB 0.791 64.096 63.200 0.176 0.000 1.006 173 S HN 0.676 nan 8.310 nan 0.000 0.558 174 L N 0.191 121.432 121.223 0.031 0.000 2.093 174 L HA -0.004 4.332 4.340 -0.007 0.000 0.208 174 L C 1.550 178.353 176.870 -0.113 0.000 1.085 174 L CA 1.223 56.036 54.840 -0.046 0.000 0.755 174 L CB -0.319 41.687 42.059 -0.088 0.000 0.904 174 L HN 0.802 nan 8.230 nan 0.000 0.435 175 V N -5.030 114.675 119.914 -0.349 0.000 2.991 175 V HA 0.035 4.151 4.120 -0.007 0.000 0.355 175 V C 1.379 177.044 176.094 -0.715 0.000 1.384 175 V CA -0.784 60.945 62.300 -0.952 0.000 1.171 175 V CB -0.501 30.213 31.823 -1.848 0.000 1.190 175 V HN 0.498 nan 8.190 nan 0.000 0.540 176 W N 1.878 123.039 121.300 -0.232 0.000 2.364 176 W HA -0.198 4.458 4.660 -0.005 0.000 0.281 176 W C 1.890 178.352 176.519 -0.095 0.000 1.219 176 W CA 1.589 58.871 57.345 -0.105 0.000 1.220 176 W CB -1.354 28.110 29.460 0.007 0.000 1.127 176 W HN 0.731 nan 8.180 nan 0.000 0.556 177 H N -0.962 117.597 119.070 -0.852 0.000 2.518 177 H HA -0.154 4.398 4.556 -0.007 0.000 0.289 177 H C 1.697 176.650 175.328 -0.624 0.000 1.051 177 H CA 1.000 56.417 56.048 -1.052 0.000 1.280 177 H CB -1.359 27.549 29.762 -1.424 0.000 1.380 177 H HN -0.012 nan 8.280 nan 0.000 0.566 178 F N 2.226 121.697 119.950 -0.798 0.000 2.095 178 F HA -0.161 4.362 4.527 -0.007 0.000 0.298 178 F C 2.813 178.567 175.800 -0.076 0.000 1.104 178 F CA 1.045 58.866 58.000 -0.298 0.000 1.232 178 F CB -0.906 38.003 39.000 -0.151 0.000 0.987 178 F HN 0.178 nan 8.300 nan 0.000 0.475 179 S N -0.206 115.604 115.700 0.185 0.000 2.368 179 S HA -0.149 4.317 4.470 -0.007 0.000 0.224 179 S C 1.924 176.661 174.600 0.227 0.000 1.029 179 S CA 0.699 59.021 58.200 0.204 0.000 0.988 179 S CB -0.616 62.712 63.200 0.212 0.000 0.838 179 S HN 0.283 nan 8.310 nan 0.000 0.462 180 F N 2.262 122.226 119.950 0.024 0.000 2.069 180 F HA -0.107 4.417 4.527 -0.006 0.000 0.298 180 F C 1.669 177.469 175.800 0.001 0.000 1.113 180 F CA 1.141 59.155 58.000 0.023 0.000 1.214 180 F CB -0.822 38.193 39.000 0.025 0.000 0.978 180 F HN 0.162 nan 8.300 nan 0.000 0.474 181 F N 0.398 120.137 119.950 -0.351 0.000 2.325 181 F HA 0.093 4.615 4.527 -0.008 0.000 0.299 181 F C 2.579 178.247 175.800 -0.219 0.000 1.090 181 F CA 0.657 58.275 58.000 -0.637 0.000 1.392 181 F CB -1.913 36.655 39.000 -0.721 0.000 1.053 181 F HN 0.086 nan 8.300 nan 0.000 0.521 182 A N -0.130 122.783 122.820 0.155 0.000 2.169 182 A HA 0.434 4.750 4.320 -0.007 0.000 0.212 182 A C 1.530 179.173 177.584 0.098 0.000 1.153 182 A CA 0.460 52.591 52.037 0.158 0.000 0.756 182 A CB -0.978 18.129 19.000 0.178 0.000 0.813 182 A HN 0.127 nan 8.150 nan 0.000 0.471 183 A N 0.814 123.685 122.820 0.084 0.000 2.520 183 A HA 0.368 4.684 4.320 -0.007 0.000 0.235 183 A C -0.137 177.476 177.584 0.050 0.000 1.065 183 A CA -0.252 51.834 52.037 0.082 0.000 0.764 183 A CB 0.021 19.094 19.000 0.122 0.000 1.002 183 A HN 0.411 nan 8.150 nan 0.000 0.502 184 D N 0.311 120.741 120.400 0.051 0.000 2.349 184 D HA 0.207 4.843 4.640 -0.007 0.000 0.239 184 D C 0.246 176.565 176.300 0.032 0.000 1.315 184 D CA 0.784 54.808 54.000 0.039 0.000 0.937 184 D CB 0.183 41.005 40.800 0.038 0.000 1.133 184 D HN 0.582 nan 8.370 nan 0.000 0.489 185 D N -0.245 120.171 120.400 0.027 0.000 3.041 185 D HA -0.225 4.411 4.640 -0.007 0.000 0.220 185 D C -0.370 175.941 176.300 0.018 0.000 1.157 185 D CA 0.635 54.650 54.000 0.024 0.000 0.876 185 D CB -0.711 40.106 40.800 0.028 0.000 1.107 185 D HN 0.489 nan 8.370 nan 0.000 0.422 186 R N -1.507 119.000 120.500 0.011 0.000 3.405 186 R HA -0.257 4.079 4.340 -0.007 0.000 0.258 186 R C 1.512 177.799 176.300 -0.021 0.000 1.030 186 R CA 0.849 56.948 56.100 -0.002 0.000 0.691 186 R CB -1.950 28.356 30.300 0.011 0.000 1.093 186 R HN 0.355 nan 8.270 nan 0.000 0.448 187 L N 0.496 121.707 121.223 -0.020 0.000 1.989 187 L HA -0.191 4.145 4.340 -0.007 0.000 0.211 187 L C 2.443 179.280 176.870 -0.055 0.000 1.071 187 L CA 2.657 57.508 54.840 0.019 0.000 0.749 187 L CB -0.521 41.596 42.059 0.098 0.000 0.890 187 L HN 0.409 nan 8.230 nan 0.000 0.431 188 A N -1.070 121.537 122.820 -0.355 0.000 1.877 188 A HA -0.257 4.059 4.320 -0.007 0.000 0.216 188 A C 2.335 179.659 177.584 -0.433 0.000 1.186 188 A CA 1.752 53.276 52.037 -0.856 0.000 0.620 188 A CB -0.827 17.042 19.000 -1.885 0.000 0.822 188 A HN 0.629 nan 8.150 nan 0.000 0.443 189 E N -0.785 119.311 120.200 -0.173 0.000 2.085 189 E HA -0.171 4.174 4.350 -0.007 0.000 0.194 189 E C 1.963 178.565 176.600 0.004 0.000 0.994 189 E CA 1.711 58.151 56.400 0.066 0.000 0.801 189 E CB -0.126 29.634 29.700 0.101 0.000 0.743 189 E HN 0.579 nan 8.360 nan 0.000 0.453 190 T N 1.308 115.858 114.554 -0.006 0.000 2.821 190 T HA -0.094 4.252 4.350 -0.007 0.000 0.267 190 T C 1.859 176.576 174.700 0.029 0.000 1.046 190 T CA 0.896 63.003 62.100 0.013 0.000 1.139 190 T CB -0.071 68.809 68.868 0.019 0.000 0.871 190 T HN 0.159 nan 8.240 nan 0.000 0.454 191 L N -0.067 121.184 121.223 0.047 0.000 2.109 191 L HA 0.128 4.464 4.340 -0.007 0.000 0.207 191 L C 2.248 179.171 176.870 0.087 0.000 1.086 191 L CA 1.107 56.004 54.840 0.095 0.000 0.760 191 L CB -0.391 41.790 42.059 0.203 0.000 0.910 191 L HN 0.266 nan 8.230 nan 0.000 0.437 192 I N -0.149 120.442 120.570 0.035 0.000 3.030 192 I HA 0.016 4.181 4.170 -0.007 0.000 0.270 192 I C 1.401 177.543 176.117 0.042 0.000 1.211 192 I CA -0.261 61.063 61.300 0.041 0.000 1.479 192 I CB -0.061 37.888 38.000 -0.084 0.000 1.105 192 I HN 0.045 nan 8.210 nan 0.000 0.447 193 A N 1.154 123.979 122.820 0.007 0.000 2.566 193 A HA 0.326 4.642 4.320 -0.007 0.000 0.245 193 A C 1.471 179.063 177.584 0.012 0.000 1.056 193 A CA 0.876 52.905 52.037 -0.014 0.000 0.757 193 A CB -0.585 18.404 19.000 -0.018 0.000 0.979 193 A HN 0.727 nan 8.150 nan 0.000 0.508 194 G N 1.958 110.762 108.800 0.007 0.000 2.199 194 G HA2 -0.266 3.690 3.960 -0.007 0.000 0.254 194 G HA3 -0.266 3.690 3.960 -0.007 0.000 0.254 194 G C 0.464 175.403 174.900 0.066 0.000 0.982 194 G CA 0.830 45.944 45.100 0.025 0.000 0.632 194 G HN 0.896 nan 8.290 nan 0.000 0.529 195 K N -0.082 120.388 120.400 0.115 0.000 2.706 195 K HA 0.398 4.714 4.320 -0.007 0.000 0.203 195 K C 1.186 177.995 176.600 0.349 0.000 1.102 195 K CA 0.154 56.575 56.287 0.224 0.000 1.058 195 K CB 0.710 33.355 32.500 0.242 0.000 0.779 195 K HN 0.245 nan 8.250 nan 0.000 0.483 196 E N 0.720 121.059 120.200 0.231 0.000 2.077 196 E HA -0.194 4.152 4.350 -0.007 0.000 0.193 196 E C 1.813 178.686 176.600 0.456 0.000 0.989 196 E CA 1.045 57.618 56.400 0.289 0.000 0.800 196 E CB 0.062 29.739 29.700 -0.038 0.000 0.746 196 E HN 0.091 nan 8.360 nan 0.000 0.452 197 R N 0.314 121.005 120.500 0.319 0.000 2.075 197 R HA -0.088 4.248 4.340 -0.007 0.000 0.232 197 R C 1.950 178.409 176.300 0.266 0.000 1.126 197 R CA 1.192 57.448 56.100 0.259 0.000 0.963 197 R CB -0.833 29.575 30.300 0.180 0.000 0.858 197 R HN 0.293 nan 8.270 nan 0.000 0.435 198 F N 0.023 120.091 119.950 0.195 0.000 2.102 198 F HA -0.132 4.394 4.527 -0.002 0.000 0.298 198 F C 1.829 177.790 175.800 0.269 0.000 1.105 198 F CA 1.675 59.794 58.000 0.198 0.000 1.239 198 F CB -0.692 38.421 39.000 0.187 0.000 0.991 198 F HN 0.114 nan 8.300 nan 0.000 0.474 199 F N 0.464 120.516 119.950 0.171 0.000 2.134 199 F HA -0.154 4.368 4.527 -0.009 0.000 0.299 199 F C 1.996 177.872 175.800 0.127 0.000 1.097 199 F CA 1.634 59.713 58.000 0.132 0.000 1.264 199 F CB -0.777 38.467 39.000 0.405 0.000 1.001 199 F HN 0.094 nan 8.300 nan 0.000 0.479 200 L N 0.783 122.043 121.223 0.062 0.000 2.093 200 L HA -0.153 4.183 4.340 -0.007 0.000 0.208 200 L C 2.384 179.087 176.870 -0.279 0.000 1.085 200 L CA 2.097 56.813 54.840 -0.207 0.000 0.755 200 L CB -1.033 40.852 42.059 -0.292 0.000 0.904 200 L HN 0.371 nan 8.230 nan 0.000 0.435 201 E N -1.603 118.475 120.200 -0.202 0.000 2.077 201 E HA -0.337 4.008 4.350 -0.007 0.000 0.193 201 E C 2.198 178.640 176.600 -0.264 0.000 0.989 201 E CA 1.443 57.713 56.400 -0.217 0.000 0.800 201 E CB -0.191 29.444 29.700 -0.108 0.000 0.746 201 E HN 0.722 nan 8.360 nan 0.000 0.452 202 H N -0.811 118.019 119.070 -0.400 0.000 2.321 202 H HA -0.145 4.408 4.556 -0.005 0.000 0.300 202 H C 1.791 176.957 175.328 -0.270 0.000 1.087 202 H CA 2.048 57.886 56.048 -0.350 0.000 1.319 202 H CB -0.392 29.104 29.762 -0.443 0.000 1.379 202 H HN 0.270 nan 8.280 nan 0.000 0.501 203 F N 0.454 120.115 119.950 -0.482 0.000 2.102 203 F HA -0.158 4.364 4.527 -0.008 0.000 0.298 203 F C 2.178 177.898 175.800 -0.133 0.000 1.105 203 F CA 1.769 59.565 58.000 -0.340 0.000 1.239 203 F CB -0.331 38.386 39.000 -0.472 0.000 0.991 203 F HN 0.190 nan 8.300 nan 0.000 0.474 204 I N 0.223 120.671 120.570 -0.203 0.000 2.142 204 I HA -0.315 3.851 4.170 -0.007 0.000 0.240 204 I C 2.324 178.229 176.117 -0.353 0.000 1.078 204 I CA 1.568 62.564 61.300 -0.507 0.000 1.343 204 I CB -0.535 36.687 38.000 -1.298 0.000 1.046 204 I HN 0.097 nan 8.210 nan 0.000 0.405 205 K N 0.656 120.825 120.400 -0.385 0.000 2.097 205 K HA -0.142 4.174 4.320 -0.007 0.000 0.206 205 K C 2.198 178.672 176.600 -0.210 0.000 1.049 205 K CA 1.770 57.917 56.287 -0.234 0.000 0.933 205 K CB -0.231 32.155 32.500 -0.189 0.000 0.717 205 K HN 0.386 nan 8.250 nan 0.000 0.442 206 S N 0.153 115.619 115.700 -0.390 0.000 2.474 206 S HA -0.136 4.330 4.470 -0.007 0.000 0.235 206 S C 1.195 175.517 174.600 -0.463 0.000 0.997 206 S CA 0.979 58.902 58.200 -0.463 0.000 0.949 206 S CB -0.298 62.488 63.200 -0.690 0.000 0.766 206 S HN 0.386 nan 8.310 nan 0.000 0.517 207 H N 0.854 119.795 119.070 -0.216 0.000 2.542 207 H HA 0.675 5.227 4.556 -0.007 0.000 0.283 207 H C 0.528 175.894 175.328 0.064 0.000 1.059 207 H CA 0.285 56.236 56.048 -0.161 0.000 1.162 207 H CB 0.524 30.059 29.762 -0.379 0.000 1.539 207 H HN 0.558 nan 8.280 nan 0.000 0.543 208 A N -0.400 122.554 122.820 0.223 0.000 2.320 208 A HA 0.496 4.812 4.320 -0.007 0.000 0.334 208 A C 0.971 178.639 177.584 0.140 0.000 1.147 208 A CA -0.248 51.971 52.037 0.303 0.000 0.820 208 A CB 1.509 20.740 19.000 0.385 0.000 1.218 208 A HN 0.240 nan 8.150 nan 0.000 0.482 209 S N 0.634 116.418 115.700 0.140 0.000 2.444 209 S HA -0.025 4.441 4.470 -0.007 0.000 0.223 209 S C 0.875 175.524 174.600 0.082 0.000 1.054 209 S CA 0.624 58.871 58.200 0.079 0.000 0.947 209 S CB -0.252 62.983 63.200 0.058 0.000 0.850 209 S HN 0.736 nan 8.310 nan 0.000 0.527 210 N N 2.182 120.944 118.700 0.103 0.000 2.968 210 N HA 0.131 4.867 4.740 -0.007 0.000 0.271 210 N C 0.911 176.491 175.510 0.117 0.000 1.174 210 N CA 0.434 53.529 53.050 0.075 0.000 1.096 210 N CB 0.576 39.087 38.487 0.039 0.000 1.403 210 N HN 0.521 nan 8.380 nan 0.000 0.522 211 T N -1.221 113.406 114.554 0.121 0.000 2.962 211 T HA -0.050 4.296 4.350 -0.007 0.000 0.270 211 T C 1.014 175.806 174.700 0.152 0.000 1.088 211 T CA 0.962 63.169 62.100 0.178 0.000 1.127 211 T CB -0.084 68.842 68.868 0.096 0.000 0.883 211 T HN 0.413 nan 8.240 nan 0.000 0.493 212 E N 1.281 121.515 120.200 0.056 0.000 2.482 212 E HA 0.027 4.373 4.350 -0.007 0.000 0.196 212 E C 2.289 178.859 176.600 -0.049 0.000 1.047 212 E CA 0.672 57.082 56.400 0.017 0.000 0.869 212 E CB -0.097 29.607 29.700 0.006 0.000 0.836 212 E HN 0.665 nan 8.360 nan 0.000 0.520 213 V N -1.494 118.332 119.914 -0.147 0.000 2.913 213 V HA -0.099 4.016 4.120 -0.007 0.000 0.260 213 V C 0.873 176.690 176.094 -0.462 0.000 1.098 213 V CA 0.934 63.037 62.300 -0.328 0.000 1.121 213 V CB -0.750 30.793 31.823 -0.467 0.000 0.714 213 V HN 0.004 nan 8.190 nan 0.000 0.487 214 F N 3.421 123.341 119.950 -0.050 0.000 2.626 214 F HA 0.482 5.005 4.527 -0.006 0.000 0.353 214 F C 1.329 177.103 175.800 -0.043 0.000 1.230 214 F CA -0.295 57.664 58.000 -0.068 0.000 1.298 214 F CB -0.586 38.331 39.000 -0.140 0.000 1.670 214 F HN 0.230 nan 8.300 nan 0.000 0.633 215 S N -0.151 115.579 115.700 0.050 0.000 2.576 215 S HA 0.051 4.517 4.470 -0.007 0.000 0.272 215 S C 1.384 176.018 174.600 0.057 0.000 1.352 215 S CA -0.772 57.450 58.200 0.038 0.000 1.021 215 S CB 0.997 64.200 63.200 0.005 0.000 0.887 215 S HN 0.486 nan 8.310 nan 0.000 0.542 216 E N 1.299 121.522 120.200 0.038 0.000 2.118 216 E HA -0.206 4.139 4.350 -0.007 0.000 0.195 216 E C 2.080 178.692 176.600 0.020 0.000 0.992 216 E CA 1.262 57.683 56.400 0.034 0.000 0.804 216 E CB -0.388 29.329 29.700 0.028 0.000 0.741 216 E HN 0.805 nan 8.360 nan 0.000 0.458 217 R N 0.578 121.081 120.500 0.005 0.000 2.073 217 R HA -0.144 4.192 4.340 -0.007 0.000 0.234 217 R C 2.451 178.733 176.300 -0.031 0.000 1.134 217 R CA 1.116 57.204 56.100 -0.021 0.000 0.952 217 R CB -0.288 29.996 30.300 -0.026 0.000 0.850 217 R HN 0.136 nan 8.270 nan 0.000 0.433 218 L N 1.107 122.332 121.223 0.004 0.000 2.056 218 L HA -0.074 4.262 4.340 -0.007 0.000 0.207 218 L C 2.055 178.968 176.870 0.072 0.000 1.078 218 L CA 1.520 56.373 54.840 0.021 0.000 0.749 218 L CB -0.348 41.763 42.059 0.086 0.000 0.901 218 L HN 0.230 nan 8.230 nan 0.000 0.433 219 L N -0.647 120.644 121.223 0.114 0.000 2.083 219 L HA -0.216 4.119 4.340 -0.007 0.000 0.209 219 L C 2.222 179.123 176.870 0.052 0.000 1.083 219 L CA 1.202 56.103 54.840 0.103 0.000 0.752 219 L CB -0.857 41.235 42.059 0.055 0.000 0.899 219 L HN 0.269 nan 8.230 nan 0.000 0.433 220 D N 0.179 120.584 120.400 0.009 0.000 2.123 220 D HA -0.175 4.460 4.640 -0.007 0.000 0.196 220 D C 2.386 178.637 176.300 -0.082 0.000 0.992 220 D CA 1.206 55.192 54.000 -0.023 0.000 0.833 220 D CB -0.197 40.576 40.800 -0.045 0.000 0.954 220 D HN 0.243 nan 8.370 nan 0.000 0.455 221 L N -0.392 120.735 121.223 -0.160 0.000 2.017 221 L HA -0.225 4.111 4.340 -0.007 0.000 0.208 221 L C 2.465 179.194 176.870 -0.235 0.000 1.073 221 L CA 1.137 55.768 54.840 -0.347 0.000 0.745 221 L CB -0.428 41.345 42.059 -0.476 0.000 0.894 221 L HN 0.081 nan 8.230 nan 0.000 0.432 222 Y N -0.396 119.929 120.300 0.042 0.000 2.242 222 Y HA -0.178 4.367 4.550 -0.007 0.000 0.291 222 Y C 2.574 178.481 175.900 0.011 0.000 1.137 222 Y CA 0.942 59.085 58.100 0.072 0.000 1.181 222 Y CB -0.831 37.576 38.460 -0.088 0.000 0.989 222 Y HN 0.127 nan 8.280 nan 0.000 0.527 223 A N 0.873 123.789 122.820 0.159 0.000 1.930 223 A HA -0.209 4.107 4.320 -0.007 0.000 0.217 223 A C 2.307 180.021 177.584 0.216 0.000 1.175 223 A CA 1.793 53.978 52.037 0.247 0.000 0.627 223 A CB -0.666 18.448 19.000 0.190 0.000 0.815 223 A HN 0.566 nan 8.150 nan 0.000 0.443 224 R N -0.819 119.712 120.500 0.052 0.000 2.148 224 R HA -0.033 4.303 4.340 -0.007 0.000 0.227 224 R C 2.172 178.457 176.300 -0.025 0.000 1.103 224 R CA 1.728 57.814 56.100 -0.023 0.000 0.983 224 R CB -0.634 29.604 30.300 -0.105 0.000 0.874 224 R HN 0.356 nan 8.270 nan 0.000 0.451 225 S N 0.917 116.629 115.700 0.020 0.000 2.345 225 S HA -0.184 4.282 4.470 -0.007 0.000 0.219 225 S C 1.834 176.490 174.600 0.092 0.000 1.031 225 S CA 0.861 59.100 58.200 0.064 0.000 0.984 225 S CB -0.393 62.943 63.200 0.226 0.000 0.874 225 S HN 0.711 nan 8.310 nan 0.000 0.451 226 Y N 0.357 120.623 120.300 -0.056 0.000 2.561 226 Y HA 0.477 5.022 4.550 -0.008 0.000 0.291 226 Y C 1.909 177.724 175.900 -0.142 0.000 1.141 226 Y CA 0.472 58.496 58.100 -0.127 0.000 1.303 226 Y CB -0.371 37.971 38.460 -0.196 0.000 1.015 226 Y HN 0.278 nan 8.280 nan 0.000 0.547 227 A N 1.267 123.914 122.820 -0.289 0.000 2.119 227 A HA 0.023 4.338 4.320 -0.007 0.000 0.216 227 A C 1.064 178.493 177.584 -0.258 0.000 1.152 227 A CA -0.096 51.727 52.037 -0.357 0.000 0.708 227 A CB -0.391 18.509 19.000 -0.167 0.000 0.805 227 A HN 0.405 nan 8.150 nan 0.000 0.460 228 K N 0.577 120.839 120.400 -0.230 0.000 2.491 228 K HA 0.044 4.360 4.320 -0.007 0.000 0.279 228 K C -1.889 174.527 176.600 -0.305 0.000 1.026 228 K CA -0.906 55.226 56.287 -0.258 0.000 1.070 228 K CB 0.380 32.666 32.500 -0.355 0.000 0.887 228 K HN 0.058 nan 8.250 nan 0.000 0.481 229 P HA -0.244 nan 4.420 nan 0.000 0.216 229 P C 1.122 178.353 177.300 -0.115 0.000 1.154 229 P CA 1.419 64.438 63.100 -0.134 0.000 0.865 229 P CB -0.080 31.590 31.700 -0.050 0.000 0.789 230 H N -2.047 117.000 119.070 -0.039 0.000 2.457 230 H HA 0.084 4.636 4.556 -0.007 0.000 0.294 230 H C 1.319 176.636 175.328 -0.018 0.000 1.064 230 H CA 1.330 57.369 56.048 -0.016 0.000 1.330 230 H CB -0.685 29.086 29.762 0.015 0.000 1.395 230 H HN 0.032 nan 8.280 nan 0.000 0.541 231 S N 0.845 116.289 115.700 -0.427 0.000 2.395 231 S HA -0.027 4.439 4.470 -0.007 0.000 0.225 231 S C 2.170 176.637 174.600 -0.221 0.000 1.027 231 S CA 0.522 58.593 58.200 -0.215 0.000 0.965 231 S CB -0.158 62.893 63.200 -0.248 0.000 0.812 231 S HN 0.212 nan 8.310 nan 0.000 0.482 232 L N 3.271 124.292 121.223 -0.338 0.000 2.017 232 L HA -0.073 4.263 4.340 -0.007 0.000 0.208 232 L C 2.053 178.607 176.870 -0.527 0.000 1.073 232 L CA 1.720 56.259 54.840 -0.501 0.000 0.745 232 L CB -0.896 40.900 42.059 -0.438 0.000 0.894 232 L HN 0.335 nan 8.230 nan 0.000 0.432 233 N N -0.386 118.162 118.700 -0.254 0.000 2.084 233 N HA -0.229 4.507 4.740 -0.007 0.000 0.190 233 N C 1.805 177.187 175.510 -0.214 0.000 1.030 233 N CA 1.583 54.539 53.050 -0.158 0.000 0.849 233 N CB -0.027 38.428 38.487 -0.052 0.000 1.012 233 N HN 0.464 nan 8.380 nan 0.000 0.423 234 A N 0.682 123.424 122.820 -0.130 0.000 1.917 234 A HA -0.139 4.177 4.320 -0.007 0.000 0.219 234 A C 2.505 180.036 177.584 -0.088 0.000 1.182 234 A CA 1.996 53.968 52.037 -0.109 0.000 0.633 234 A CB -0.929 18.219 19.000 0.246 0.000 0.819 234 A HN 0.457 nan 8.150 nan 0.000 0.448 235 S N -0.636 115.016 115.700 -0.080 0.000 2.365 235 S HA -0.168 4.298 4.470 -0.007 0.000 0.225 235 S C 1.514 176.194 174.600 0.133 0.000 1.039 235 S CA 1.844 60.075 58.200 0.051 0.000 1.033 235 S CB -0.515 62.516 63.200 -0.282 0.000 0.887 235 S HN 0.578 nan 8.310 nan 0.000 0.447 236 F N 1.476 121.433 119.950 0.011 0.000 2.512 236 F HA 0.171 4.694 4.527 -0.007 0.000 0.296 236 F C 2.293 178.100 175.800 0.013 0.000 1.110 236 F CA -0.103 57.880 58.000 -0.028 0.000 1.446 236 F CB -0.751 38.108 39.000 -0.236 0.000 1.092 236 F HN 0.096 nan 8.300 nan 0.000 0.554 237 E N -0.318 119.799 120.200 -0.138 0.000 2.153 237 E HA -0.212 4.134 4.350 -0.007 0.000 0.194 237 E C 2.076 178.503 176.600 -0.288 0.000 0.988 237 E CA 1.139 57.265 56.400 -0.458 0.000 0.811 237 E CB -0.629 28.242 29.700 -1.382 0.000 0.746 237 E HN 0.438 nan 8.360 nan 0.000 0.466 238 Y N -0.213 120.066 120.300 -0.036 0.000 2.207 238 Y HA -0.230 4.315 4.550 -0.007 0.000 0.287 238 Y C 2.129 178.046 175.900 0.028 0.000 1.156 238 Y CA 1.355 59.502 58.100 0.079 0.000 1.182 238 Y CB -0.671 37.799 38.460 0.017 0.000 0.979 238 Y HN 0.158 nan 8.280 nan 0.000 0.521 239 Y N -1.060 119.434 120.300 0.324 0.000 2.337 239 Y HA -0.087 4.460 4.550 -0.006 0.000 0.293 239 Y C 2.296 178.258 175.900 0.104 0.000 1.123 239 Y CA 0.784 59.019 58.100 0.226 0.000 1.201 239 Y CB -0.328 38.296 38.460 0.273 0.000 1.011 239 Y HN -0.107 nan 8.280 nan 0.000 0.545 240 R N -0.103 120.528 120.500 0.218 0.000 2.189 240 R HA -0.040 4.296 4.340 -0.007 0.000 0.223 240 R C 1.952 178.299 176.300 0.078 0.000 1.092 240 R CA 0.939 57.109 56.100 0.117 0.000 0.989 240 R CB -0.221 30.121 30.300 0.070 0.000 0.876 240 R HN 0.249 nan 8.270 nan 0.000 0.457 241 A N 0.285 123.151 122.820 0.076 0.000 2.308 241 A HA 0.054 4.370 4.320 -0.007 0.000 0.217 241 A C 1.694 179.281 177.584 0.005 0.000 1.216 241 A CA -0.099 51.978 52.037 0.066 0.000 0.864 241 A CB 0.008 19.080 19.000 0.119 0.000 0.902 241 A HN 0.170 nan 8.150 nan 0.000 0.499 242 L N 0.744 121.931 121.223 -0.062 0.000 2.012 242 L HA -0.178 4.158 4.340 -0.007 0.000 0.210 242 L C 1.733 178.498 176.870 -0.175 0.000 1.073 242 L CA 2.402 57.082 54.840 -0.268 0.000 0.748 242 L CB -0.918 40.882 42.059 -0.432 0.000 0.891 242 L HN 0.505 nan 8.230 nan 0.000 0.431 243 N N -0.930 117.747 118.700 -0.039 0.000 2.166 243 N HA -0.234 4.502 4.740 -0.007 0.000 0.186 243 N C 1.753 177.281 175.510 0.030 0.000 1.019 243 N CA 1.152 54.227 53.050 0.043 0.000 0.856 243 N CB -0.115 38.426 38.487 0.089 0.000 0.993 243 N HN 0.520 nan 8.380 nan 0.000 0.426 244 E N 0.679 120.891 120.200 0.019 0.000 2.077 244 E HA -0.159 4.187 4.350 -0.007 0.000 0.193 244 E C 1.550 178.159 176.600 0.016 0.000 0.989 244 E CA 1.162 57.579 56.400 0.029 0.000 0.800 244 E CB 0.117 29.842 29.700 0.042 0.000 0.746 244 E HN 0.215 nan 8.360 nan 0.000 0.452 245 S N 0.036 115.723 115.700 -0.022 0.000 2.370 245 S HA -0.157 4.309 4.470 -0.007 0.000 0.226 245 S C 2.041 176.612 174.600 -0.047 0.000 1.033 245 S CA 1.195 59.371 58.200 -0.040 0.000 1.011 245 S CB -0.248 62.876 63.200 -0.127 0.000 0.852 245 S HN 0.164 nan 8.310 nan 0.000 0.457 246 V N 2.173 122.037 119.914 -0.084 0.000 2.287 246 V HA -0.231 3.885 4.120 -0.007 0.000 0.248 246 V C 2.493 178.610 176.094 0.037 0.000 1.053 246 V CA 1.789 64.063 62.300 -0.042 0.000 1.027 246 V CB -0.638 31.175 31.823 -0.015 0.000 0.646 246 V HN 0.410 nan 8.190 nan 0.000 0.447 247 R N -0.461 120.070 120.500 0.052 0.000 2.081 247 R HA -0.192 4.144 4.340 -0.007 0.000 0.235 247 R C 2.416 178.754 176.300 0.063 0.000 1.131 247 R CA 1.646 57.783 56.100 0.062 0.000 0.960 247 R CB -0.363 29.971 30.300 0.055 0.000 0.856 247 R HN 0.622 nan 8.270 nan 0.000 0.436 248 Q N 0.276 120.113 119.800 0.061 0.000 2.050 248 Q HA -0.126 4.210 4.340 -0.007 0.000 0.202 248 Q C 1.741 177.807 176.000 0.109 0.000 0.980 248 Q CA 1.332 57.179 55.803 0.074 0.000 0.840 248 Q CB -0.095 28.688 28.738 0.074 0.000 0.898 248 Q HN 0.306 nan 8.270 nan 0.000 0.424 249 N N 0.468 119.250 118.700 0.136 0.000 2.309 249 N HA -0.083 4.653 4.740 -0.007 0.000 0.182 249 N C 1.517 177.142 175.510 0.191 0.000 1.018 249 N CA 1.099 54.288 53.050 0.232 0.000 0.876 249 N CB -0.308 38.309 38.487 0.216 0.000 0.972 249 N HN 0.245 nan 8.380 nan 0.000 0.434 250 A N 1.489 124.381 122.820 0.119 0.000 1.940 250 A HA -0.161 4.155 4.320 -0.007 0.000 0.219 250 A C 2.015 179.645 177.584 0.077 0.000 1.176 250 A CA 1.313 53.403 52.037 0.089 0.000 0.631 250 A CB -0.174 18.869 19.000 0.072 0.000 0.814 250 A HN 0.181 nan 8.150 nan 0.000 0.446 251 E N 0.157 120.405 120.200 0.080 0.000 2.051 251 E HA -0.049 4.297 4.350 -0.007 0.000 0.189 251 E C 2.106 178.751 176.600 0.075 0.000 0.979 251 E CA 0.818 57.255 56.400 0.062 0.000 0.803 251 E CB -0.621 29.109 29.700 0.050 0.000 0.761 251 E HN 0.660 nan 8.360 nan 0.000 0.451 252 L N 0.925 122.214 121.223 0.110 0.000 2.127 252 L HA -0.109 4.227 4.340 -0.007 0.000 0.211 252 L C 2.364 179.332 176.870 0.163 0.000 1.089 252 L CA 1.102 56.012 54.840 0.116 0.000 0.757 252 L CB -0.572 41.561 42.059 0.124 0.000 0.899 252 L HN 0.042 nan 8.230 nan 0.000 0.434 253 A N -0.615 122.334 122.820 0.215 0.000 2.239 253 A HA -0.090 4.226 4.320 -0.007 0.000 0.209 253 A C 1.972 179.575 177.584 0.032 0.000 1.171 253 A CA 0.665 52.803 52.037 0.169 0.000 0.768 253 A CB -0.271 18.755 19.000 0.043 0.000 0.790 253 A HN 0.196 nan 8.150 nan 0.000 0.478 254 K N 0.339 120.761 120.400 0.036 0.000 2.442 254 K HA -0.058 4.258 4.320 -0.007 0.000 0.199 254 K C -0.231 176.374 176.600 0.007 0.000 1.044 254 K CA 0.830 57.122 56.287 0.008 0.000 0.941 254 K CB -0.409 32.099 32.500 0.013 0.000 0.759 254 K HN 0.413 nan 8.250 nan 0.000 0.472 255 T N 1.860 116.431 114.554 0.029 0.000 2.815 255 T HA 0.285 4.631 4.350 -0.007 0.000 0.289 255 T C 0.027 174.758 174.700 0.052 0.000 1.000 255 T CA -0.676 61.440 62.100 0.026 0.000 0.958 255 T CB 1.901 70.780 68.868 0.019 0.000 0.944 255 T HN -0.019 nan 8.240 nan 0.000 0.442 256 R N 2.081 122.601 120.500 0.033 0.000 2.594 256 R HA 0.327 4.662 4.340 -0.007 0.000 0.272 256 R C 0.043 176.385 176.300 0.070 0.000 1.074 256 R CA -0.460 55.673 56.100 0.056 0.000 1.105 256 R CB 0.530 30.844 30.300 0.024 0.000 1.008 256 R HN 0.539 nan 8.270 nan 0.000 0.472 257 L N 3.035 124.323 121.223 0.108 0.000 2.380 257 L HA 0.031 4.366 4.340 -0.007 0.000 0.273 257 L C 1.271 178.166 176.870 0.041 0.000 1.138 257 L CA 0.040 54.924 54.840 0.074 0.000 0.832 257 L CB 0.793 42.911 42.059 0.099 0.000 1.124 257 L HN 0.495 nan 8.230 nan 0.000 0.454 258 Q N 2.356 122.166 119.800 0.016 0.000 2.246 258 Q HA 0.180 4.516 4.340 -0.007 0.000 0.222 258 Q C 0.183 176.186 176.000 0.006 0.000 0.851 258 Q CA 0.107 55.916 55.803 0.011 0.000 0.945 258 Q CB 0.745 29.485 28.738 0.003 0.000 1.122 258 Q HN 0.638 nan 8.270 nan 0.000 0.508 259 M N 0.403 120.001 119.600 -0.002 0.000 2.291 259 M HA 0.513 4.989 4.480 -0.007 0.000 0.324 259 M C -2.580 173.738 176.300 0.030 0.000 1.148 259 M CA -1.934 53.363 55.300 -0.005 0.000 1.104 259 M CB -0.121 32.457 32.600 -0.036 0.000 1.483 259 M HN -0.326 nan 8.290 nan 0.000 0.467 260 P HA 0.178 nan 4.420 nan 0.000 0.267 260 P C -0.706 176.762 177.300 0.279 0.000 1.209 260 P CA 0.331 63.518 63.100 0.145 0.000 0.763 260 P CB 0.296 32.028 31.700 0.054 0.000 0.816 261 T N 0.829 115.539 114.554 0.260 0.000 2.907 261 T HA 0.769 5.115 4.350 -0.007 0.000 0.292 261 T C -0.737 173.867 174.700 -0.161 0.000 1.043 261 T CA -0.907 61.246 62.100 0.088 0.000 1.003 261 T CB 1.369 70.217 68.868 -0.033 0.000 1.084 261 T HN 0.322 nan 8.240 nan 0.000 0.483 262 M N 2.981 122.284 119.600 -0.496 0.000 2.393 262 M HA 0.543 5.019 4.480 -0.007 0.000 0.299 262 M C -0.886 175.257 176.300 -0.263 0.000 1.103 262 M CA -0.459 54.478 55.300 -0.605 0.000 0.910 262 M CB 2.276 34.111 32.600 -1.275 0.000 1.659 262 M HN 1.043 nan 8.290 nan 0.000 0.445 263 T N 2.967 117.440 114.554 -0.136 0.000 2.855 263 T HA 0.756 5.102 4.350 -0.007 0.000 0.281 263 T C -0.724 173.985 174.700 0.015 0.000 1.007 263 T CA -0.809 61.281 62.100 -0.018 0.000 1.009 263 T CB 1.240 70.117 68.868 0.015 0.000 0.983 263 T HN 0.666 nan 8.240 nan 0.000 0.455 264 L N 1.607 122.858 121.223 0.046 0.000 2.370 264 L HA 0.882 5.217 4.340 -0.007 0.000 0.266 264 L C -0.200 176.699 176.870 0.049 0.000 1.002 264 L CA -1.316 53.556 54.840 0.052 0.000 0.818 264 L CB 2.062 44.133 42.059 0.020 0.000 1.325 264 L HN 1.032 nan 8.230 nan 0.000 0.418 265 A N 0.881 123.731 122.820 0.051 0.000 2.572 265 A HA 0.797 5.113 4.320 -0.007 0.000 0.295 265 A C -0.430 177.177 177.584 0.038 0.000 1.072 265 A CA -0.349 51.721 52.037 0.055 0.000 0.691 265 A CB 1.667 20.723 19.000 0.093 0.000 1.291 265 A HN 0.741 nan 8.150 nan 0.000 0.404 266 G N -0.388 108.430 108.800 0.030 0.000 2.415 266 G HA2 0.454 4.410 3.960 -0.007 0.000 0.269 266 G HA3 0.454 4.410 3.960 -0.007 0.000 0.269 266 G C 0.771 175.696 174.900 0.041 0.000 1.209 266 G CA 0.261 45.377 45.100 0.027 0.000 0.835 266 G HN 1.469 nan 8.290 nan 0.000 0.534 267 G N 0.756 109.577 108.800 0.035 0.000 2.986 267 G HA2 0.415 4.370 3.960 -0.007 0.000 0.213 267 G HA3 0.415 4.370 3.960 -0.007 0.000 0.213 267 G C 0.818 175.734 174.900 0.027 0.000 1.156 267 G CA 0.612 45.733 45.100 0.034 0.000 0.763 267 G HN 0.921 nan 8.290 nan 0.000 0.547 268 G N -0.206 108.609 108.800 0.026 0.000 2.532 268 G HA2 0.530 4.486 3.960 -0.007 0.000 0.291 268 G HA3 0.530 4.486 3.960 -0.007 0.000 0.291 268 G C 0.252 175.161 174.900 0.014 0.000 1.349 268 G CA -0.012 45.100 45.100 0.020 0.000 1.038 268 G HN 0.494 nan 8.290 nan 0.000 0.518 269 A N -1.598 121.225 122.820 0.005 0.000 2.546 269 A HA 0.489 4.805 4.320 -0.007 0.000 0.243 269 A C 1.558 179.133 177.584 -0.015 0.000 1.063 269 A CA 1.389 53.416 52.037 -0.016 0.000 0.757 269 A CB -0.584 18.401 19.000 -0.026 0.000 0.991 269 A HN 2.536 nan 8.150 nan 0.000 0.503 270 G N 1.561 110.333 108.800 -0.046 0.000 2.195 270 G HA2 -0.003 3.953 3.960 -0.007 0.000 0.246 270 G HA3 -0.003 3.953 3.960 -0.007 0.000 0.246 270 G C 0.867 175.769 174.900 0.004 0.000 0.984 270 G CA 0.436 45.505 45.100 -0.051 0.000 0.633 270 G HN 1.932 nan 8.290 nan 0.000 0.525 271 G N -0.963 107.850 108.800 0.021 0.000 2.502 271 G HA2 0.564 4.520 3.960 -0.007 0.000 0.305 271 G HA3 0.564 4.520 3.960 -0.007 0.000 0.305 271 G C 1.003 175.941 174.900 0.064 0.000 1.190 271 G CA -0.112 45.016 45.100 0.047 0.000 0.933 271 G HN 0.031 nan 8.290 nan 0.000 0.503 272 M N 0.591 120.251 119.600 0.100 0.000 2.506 272 M HA 0.149 4.624 4.480 -0.007 0.000 0.260 272 M C 1.874 178.279 176.300 0.175 0.000 1.104 272 M CA 0.835 56.225 55.300 0.150 0.000 1.112 272 M CB -1.322 31.405 32.600 0.212 0.000 1.401 272 M HN 0.990 nan 8.290 nan 0.000 0.473 273 G N 1.598 110.472 108.800 0.123 0.000 2.596 273 G HA2 -0.400 3.555 3.960 -0.007 0.000 0.295 273 G HA3 -0.400 3.555 3.960 -0.007 0.000 0.295 273 G C 0.785 175.760 174.900 0.126 0.000 1.240 273 G CA 1.424 46.587 45.100 0.106 0.000 0.985 273 G HN 0.439 nan 8.290 nan 0.000 0.555 274 T N -1.583 113.036 114.554 0.109 0.000 3.051 274 T HA 0.103 4.449 4.350 -0.007 0.000 0.269 274 T C 2.028 176.793 174.700 0.108 0.000 1.127 274 T CA 1.833 63.982 62.100 0.082 0.000 1.107 274 T CB -0.135 68.762 68.868 0.048 0.000 0.898 274 T HN 0.887 nan 8.240 nan 0.000 0.517 275 F N 2.046 122.025 119.950 0.048 0.000 2.126 275 F HA -0.063 4.460 4.527 -0.006 0.000 0.299 275 F C 2.511 178.360 175.800 0.081 0.000 1.096 275 F CA 1.585 59.626 58.000 0.068 0.000 1.255 275 F CB -0.438 38.637 39.000 0.126 0.000 0.997 275 F HN 0.147 nan 8.300 nan 0.000 0.479 276 Q N 0.465 120.402 119.800 0.229 0.000 2.030 276 Q HA -0.231 4.105 4.340 -0.007 0.000 0.204 276 Q C 2.117 178.106 176.000 -0.019 0.000 0.986 276 Q CA 2.357 58.245 55.803 0.142 0.000 0.843 276 Q CB -0.758 28.078 28.738 0.164 0.000 0.904 276 Q HN 0.520 nan 8.270 nan 0.000 0.420 277 L N 0.377 121.586 121.223 -0.022 0.000 2.056 277 L HA -0.124 4.212 4.340 -0.007 0.000 0.207 277 L C 1.902 178.717 176.870 -0.091 0.000 1.078 277 L CA 1.869 56.679 54.840 -0.051 0.000 0.749 277 L CB -0.613 41.414 42.059 -0.053 0.000 0.901 277 L HN 0.194 nan 8.230 nan 0.000 0.433 278 E N -0.264 119.854 120.200 -0.136 0.000 2.085 278 E HA -0.300 4.045 4.350 -0.007 0.000 0.194 278 E C 2.074 178.546 176.600 -0.213 0.000 0.994 278 E CA 1.535 57.837 56.400 -0.163 0.000 0.801 278 E CB -0.322 29.278 29.700 -0.167 0.000 0.743 278 E HN 0.714 nan 8.360 nan 0.000 0.453 279 Q N -0.211 119.358 119.800 -0.386 0.000 2.079 279 Q HA -0.138 4.198 4.340 -0.007 0.000 0.200 279 Q C 2.137 178.134 176.000 -0.005 0.000 0.974 279 Q CA 1.307 56.932 55.803 -0.297 0.000 0.840 279 Q CB -0.057 28.357 28.738 -0.539 0.000 0.898 279 Q HN 0.114 nan 8.270 nan 0.000 0.430 280 M N 0.907 120.494 119.600 -0.022 0.000 2.213 280 M HA -0.126 4.349 4.480 -0.007 0.000 0.263 280 M C 1.541 177.905 176.300 0.107 0.000 1.062 280 M CA 1.625 56.971 55.300 0.077 0.000 1.105 280 M CB 0.042 32.665 32.600 0.039 0.000 1.385 280 M HN 0.040 nan 8.290 nan 0.000 0.417 281 K N -0.619 119.799 120.400 0.031 0.000 2.211 281 K HA -0.095 4.221 4.320 -0.007 0.000 0.204 281 K C 1.775 178.386 176.600 0.018 0.000 1.047 281 K CA 1.283 57.578 56.287 0.014 0.000 0.935 281 K CB -0.359 32.129 32.500 -0.021 0.000 0.728 281 K HN 0.457 nan 8.250 nan 0.000 0.452 282 A N -0.216 122.619 122.820 0.024 0.000 2.119 282 A HA -0.084 4.231 4.320 -0.007 0.000 0.217 282 A C 1.249 178.732 177.584 -0.169 0.000 1.153 282 A CA 0.959 52.947 52.037 -0.080 0.000 0.692 282 A CB -0.206 18.713 19.000 -0.136 0.000 0.799 282 A HN 0.286 nan 8.150 nan 0.000 0.458 283 Y N -1.488 118.808 120.300 -0.007 0.000 2.498 283 Y HA 0.541 5.087 4.550 -0.007 0.000 0.259 283 Y C 1.016 176.948 175.900 0.054 0.000 1.086 283 Y CA 0.277 58.398 58.100 0.035 0.000 1.287 283 Y CB 0.468 38.944 38.460 0.027 0.000 1.146 283 Y HN 0.266 nan 8.280 nan 0.000 0.523 284 A N -0.123 122.793 122.820 0.160 0.000 2.422 284 A HA 0.402 4.718 4.320 -0.007 0.000 0.302 284 A C 0.678 178.294 177.584 0.054 0.000 1.041 284 A CA -0.519 51.579 52.037 0.101 0.000 0.708 284 A CB 1.396 20.448 19.000 0.086 0.000 1.257 284 A HN 0.078 nan 8.150 nan 0.000 0.414 285 E N 0.841 121.065 120.200 0.041 0.000 2.112 285 E HA -0.109 4.237 4.350 -0.007 0.000 0.190 285 E C -0.630 175.986 176.600 0.026 0.000 0.979 285 E CA 0.995 57.410 56.400 0.025 0.000 0.814 285 E CB 0.301 30.013 29.700 0.020 0.000 0.762 285 E HN 0.640 nan 8.360 nan 0.000 0.460 286 D N 0.548 120.969 120.400 0.035 0.000 2.438 286 D HA 0.208 4.844 4.640 -0.007 0.000 0.257 286 D C -1.578 174.754 176.300 0.055 0.000 1.148 286 D CA -0.454 53.573 54.000 0.045 0.000 0.902 286 D CB 0.733 41.564 40.800 0.053 0.000 1.062 286 D HN -0.112 nan 8.370 nan 0.000 0.518 287 V N 3.563 123.496 119.914 0.032 0.000 2.686 287 V HA 0.569 4.685 4.120 -0.007 0.000 0.306 287 V C -1.268 174.810 176.094 -0.027 0.000 1.065 287 V CA -0.673 61.629 62.300 0.004 0.000 0.894 287 V CB 1.935 33.754 31.823 -0.008 0.000 1.004 287 V HN 0.521 nan 8.190 nan 0.000 0.424 288 E N 4.854 125.013 120.200 -0.069 0.000 2.212 288 E HA 0.839 5.185 4.350 -0.007 0.000 0.268 288 E C -0.324 176.131 176.600 -0.242 0.000 0.902 288 E CA -0.869 55.448 56.400 -0.139 0.000 0.779 288 E CB 2.345 31.992 29.700 -0.089 0.000 1.172 288 E HN 0.865 nan 8.360 nan 0.000 0.409 289 G N 1.745 110.347 108.800 -0.329 0.000 2.519 289 G HA2 0.485 4.441 3.960 -0.007 0.000 0.307 289 G HA3 0.485 4.441 3.960 -0.007 0.000 0.307 289 G C -1.227 173.342 174.900 -0.552 0.000 1.266 289 G CA -0.532 44.384 45.100 -0.307 0.000 0.970 289 G HN 0.555 nan 8.290 nan 0.000 0.481 290 H N -0.107 118.941 119.070 -0.036 0.000 2.771 290 H HA 0.459 5.010 4.556 -0.007 0.000 0.361 290 H C -1.149 174.173 175.328 -0.009 0.000 1.108 290 H CA -0.452 55.583 56.048 -0.021 0.000 1.201 290 H CB 2.489 32.233 29.762 -0.029 0.000 1.681 290 H HN 0.291 nan 8.280 nan 0.000 0.534 291 V N 4.209 124.189 119.914 0.110 0.000 2.384 291 V HA 0.161 4.277 4.120 -0.007 0.000 0.287 291 V C -0.294 175.839 176.094 0.066 0.000 1.020 291 V CA -0.734 61.610 62.300 0.073 0.000 0.850 291 V CB 1.476 33.331 31.823 0.052 0.000 0.987 291 V HN 0.381 nan 8.190 nan 0.000 0.436 292 L N 8.490 129.741 121.223 0.047 0.000 2.257 292 L HA 0.490 4.826 4.340 -0.007 0.000 0.290 292 L C -2.289 174.595 176.870 0.022 0.000 1.044 292 L CA -1.518 53.338 54.840 0.027 0.000 0.810 292 L CB 0.913 42.976 42.059 0.007 0.000 1.193 292 L HN 0.411 nan 8.230 nan 0.000 0.425 293 P HA 0.227 nan 4.420 nan 0.000 0.271 293 P C 0.804 178.113 177.300 0.015 0.000 1.216 293 P CA 0.117 63.228 63.100 0.018 0.000 0.776 293 P CB 0.852 32.561 31.700 0.015 0.000 0.881 294 G N 1.032 109.842 108.800 0.017 0.000 2.153 294 G HA2 -0.235 3.721 3.960 -0.007 0.000 0.252 294 G HA3 -0.235 3.721 3.960 -0.007 0.000 0.252 294 G C -0.098 174.818 174.900 0.025 0.000 0.994 294 G CA -0.014 45.097 45.100 0.018 0.000 0.698 294 G HN 0.685 nan 8.290 nan 0.000 0.521 295 c N -0.419 118.198 118.600 0.028 0.000 2.498 295 c HA 0.876 5.442 4.570 -0.007 0.000 0.316 295 c C 1.338 175.455 174.090 0.046 0.000 1.209 295 c CA -0.138 56.215 56.329 0.039 0.000 1.518 295 c CB 1.303 43.824 42.510 0.019 0.000 2.147 295 c HN 0.698 nan 8.230 nan 0.000 0.483 296 G N 0.322 109.168 108.800 0.077 0.000 3.182 296 G HA2 0.184 4.139 3.960 -0.007 0.000 0.167 296 G HA3 0.184 4.139 3.960 -0.007 0.000 0.167 296 G C 0.771 175.686 174.900 0.025 0.000 1.537 296 G CA 0.382 45.522 45.100 0.067 0.000 1.046 296 G HN 0.831 nan 8.290 nan 0.000 0.580 297 H N -1.006 117.943 119.070 -0.202 0.000 2.436 297 H HA 0.043 4.595 4.556 -0.007 0.000 0.294 297 H C 0.542 175.637 175.328 -0.388 0.000 1.048 297 H CA 0.509 56.285 56.048 -0.454 0.000 1.353 297 H CB -0.007 29.189 29.762 -0.943 0.000 1.414 297 H HN 0.378 nan 8.280 nan 0.000 0.536 298 W N 1.765 123.094 121.300 0.049 0.000 1.705 298 W HA 0.271 4.927 4.660 -0.008 0.000 0.361 298 W C 0.595 177.068 176.519 -0.077 0.000 0.690 298 W CA -0.481 56.882 57.345 0.031 0.000 1.989 298 W CB -0.068 29.555 29.460 0.271 0.000 1.903 298 W HN 0.109 nan 8.180 nan 0.000 0.364 299 L N 1.801 122.939 121.223 -0.143 0.000 2.043 299 L HA -0.184 4.152 4.340 -0.007 0.000 0.212 299 L C -0.213 176.579 176.870 -0.130 0.000 1.075 299 L CA 1.392 56.144 54.840 -0.146 0.000 0.752 299 L CB -1.705 40.221 42.059 -0.221 0.000 0.891 299 L HN 0.036 nan 8.230 nan 0.000 0.432 300 P HA -0.148 nan 4.420 nan 0.000 0.218 300 P C 1.153 178.356 177.300 -0.161 0.000 1.149 300 P CA 1.344 64.332 63.100 -0.187 0.000 0.817 300 P CB 0.146 31.647 31.700 -0.332 0.000 0.785 301 E N -1.032 119.097 120.200 -0.119 0.000 2.201 301 E HA -0.024 4.321 4.350 -0.007 0.000 0.193 301 E C 1.877 178.374 176.600 -0.173 0.000 0.957 301 E CA 0.456 56.741 56.400 -0.192 0.000 0.858 301 E CB -0.231 29.287 29.700 -0.304 0.000 0.816 301 E HN 0.295 nan 8.360 nan 0.000 0.475 302 E N -0.537 119.631 120.200 -0.053 0.000 2.152 302 E HA -0.041 4.305 4.350 -0.007 0.000 0.192 302 E C 0.151 176.730 176.600 -0.035 0.000 0.983 302 E CA 0.666 57.056 56.400 -0.016 0.000 0.818 302 E CB 0.284 30.047 29.700 0.106 0.000 0.758 302 E HN 0.167 nan 8.360 nan 0.000 0.467 303 c N 0.352 118.925 118.600 -0.044 0.000 3.246 303 c HA 0.464 5.030 4.570 -0.007 0.000 0.204 303 c C 1.440 175.495 174.090 -0.059 0.000 1.879 303 c CA -0.797 55.506 56.329 -0.044 0.000 1.318 303 c CB -0.229 42.264 42.510 -0.028 0.000 2.288 303 c HN 0.396 nan 8.230 nan 0.000 0.530 304 A N 1.403 124.177 122.820 -0.076 0.000 1.892 304 A HA -0.040 4.276 4.320 -0.007 0.000 0.218 304 A C 2.334 179.883 177.584 -0.058 0.000 1.188 304 A CA 2.540 54.528 52.037 -0.082 0.000 0.631 304 A CB -0.639 18.295 19.000 -0.110 0.000 0.822 304 A HN 0.829 nan 8.150 nan 0.000 0.447 305 A N 0.022 122.812 122.820 -0.050 0.000 1.845 305 A HA -0.056 4.260 4.320 -0.007 0.000 0.215 305 A C 0.507 178.070 177.584 -0.036 0.000 1.195 305 A CA 1.846 53.861 52.037 -0.037 0.000 0.616 305 A CB -1.642 17.339 19.000 -0.031 0.000 0.832 305 A HN 0.517 nan 8.150 nan 0.000 0.443 306 P HA -0.150 nan 4.420 nan 0.000 0.217 306 P C 1.853 179.119 177.300 -0.058 0.000 1.151 306 P CA 1.313 64.384 63.100 -0.048 0.000 0.828 306 P CB -0.223 31.450 31.700 -0.045 0.000 0.788 307 M N -0.331 119.239 119.600 -0.050 0.000 2.086 307 M HA -0.143 4.333 4.480 -0.007 0.000 0.261 307 M C 1.609 177.895 176.300 -0.024 0.000 1.067 307 M CA 1.893 57.166 55.300 -0.044 0.000 1.116 307 M CB -0.539 32.035 32.600 -0.044 0.000 1.348 307 M HN -0.150 nan 8.290 nan 0.000 0.407 308 N N 0.443 119.133 118.700 -0.016 0.000 2.120 308 N HA -0.192 4.544 4.740 -0.007 0.000 0.188 308 N C 1.685 177.193 175.510 -0.002 0.000 1.024 308 N CA 1.269 54.320 53.050 0.001 0.000 0.852 308 N CB -0.641 37.844 38.487 -0.005 0.000 1.003 308 N HN 0.261 nan 8.380 nan 0.000 0.424 309 R N 1.289 121.779 120.500 -0.017 0.000 2.083 309 R HA 0.050 4.386 4.340 -0.007 0.000 0.237 309 R C 2.106 178.394 176.300 -0.021 0.000 1.137 309 R CA 1.153 57.243 56.100 -0.016 0.000 0.951 309 R CB -0.969 29.315 30.300 -0.026 0.000 0.851 309 R HN 0.249 nan 8.270 nan 0.000 0.434 310 L N -0.427 120.763 121.223 -0.056 0.000 2.042 310 L HA -0.184 4.152 4.340 -0.007 0.000 0.210 310 L C 2.367 179.241 176.870 0.007 0.000 1.076 310 L CA 1.350 56.140 54.840 -0.083 0.000 0.749 310 L CB -0.472 41.469 42.059 -0.197 0.000 0.893 310 L HN 0.047 nan 8.230 nan 0.000 0.432 311 V N -0.033 119.888 119.914 0.011 0.000 2.307 311 V HA -0.284 3.832 4.120 -0.007 0.000 0.245 311 V C 2.289 178.420 176.094 0.062 0.000 1.045 311 V CA 1.833 64.160 62.300 0.045 0.000 1.024 311 V CB -0.320 31.513 31.823 0.016 0.000 0.651 311 V HN 0.301 nan 8.190 nan 0.000 0.449 312 I N 0.241 120.834 120.570 0.037 0.000 2.163 312 I HA -0.254 3.912 4.170 -0.007 0.000 0.243 312 I C 2.309 178.451 176.117 0.041 0.000 1.085 312 I CA 1.725 63.050 61.300 0.041 0.000 1.347 312 I CB -0.517 37.505 38.000 0.037 0.000 1.044 312 I HN 0.318 nan 8.210 nan 0.000 0.408 313 D N 0.462 120.891 120.400 0.048 0.000 2.117 313 D HA -0.207 4.429 4.640 -0.007 0.000 0.197 313 D C 1.927 178.277 176.300 0.083 0.000 0.987 313 D CA 1.293 55.323 54.000 0.050 0.000 0.829 313 D CB -0.366 40.465 40.800 0.053 0.000 0.961 313 D HN 0.246 nan 8.370 nan 0.000 0.460 314 F N 1.113 121.055 119.950 -0.013 0.000 2.146 314 F HA -0.064 4.459 4.527 -0.007 0.000 0.298 314 F C 2.079 177.875 175.800 -0.005 0.000 1.096 314 F CA 1.061 59.061 58.000 0.000 0.000 1.275 314 F CB -0.172 38.830 39.000 0.003 0.000 1.008 314 F HN -0.113 nan 8.300 nan 0.000 0.480 315 L N -0.917 120.308 121.223 0.004 0.000 2.217 315 L HA -0.130 4.206 4.340 -0.007 0.000 0.211 315 L C 2.172 179.067 176.870 0.041 0.000 1.107 315 L CA 0.982 55.766 54.840 -0.093 0.000 0.783 315 L CB -0.747 41.170 42.059 -0.236 0.000 0.919 315 L HN 0.009 nan 8.230 nan 0.000 0.442 316 S N -0.485 115.205 115.700 -0.017 0.000 2.561 316 S HA 0.007 4.472 4.470 -0.007 0.000 0.225 316 S C 1.841 176.407 174.600 -0.058 0.000 0.977 316 S CA 0.354 58.426 58.200 -0.213 0.000 0.926 316 S CB -0.121 62.868 63.200 -0.352 0.000 0.769 316 S HN 0.365 nan 8.310 nan 0.000 0.533 317 R N 1.049 121.511 120.500 -0.063 0.000 2.189 317 R HA 0.049 4.385 4.340 -0.007 0.000 0.218 317 R C 1.360 177.664 176.300 0.006 0.000 1.074 317 R CA 0.623 56.695 56.100 -0.047 0.000 0.991 317 R CB -0.140 30.059 30.300 -0.168 0.000 0.883 317 R HN 0.326 nan 8.270 nan 0.000 0.457 318 G N 0.418 109.240 108.800 0.037 0.000 2.531 318 G HA2 0.288 4.244 3.960 -0.007 0.000 0.313 318 G HA3 0.288 4.244 3.960 -0.007 0.000 0.313 318 G C -0.690 174.344 174.900 0.223 0.000 1.238 318 G CA -0.817 44.338 45.100 0.092 0.000 0.994 318 G HN 0.111 nan 8.290 nan 0.000 0.493 319 R N 0.813 121.404 120.500 0.152 0.000 2.537 319 R HA 0.218 4.554 4.340 -0.007 0.000 0.281 319 R C 0.104 176.476 176.300 0.120 0.000 0.988 319 R CA 0.499 56.665 56.100 0.109 0.000 1.077 319 R CB 0.005 30.348 30.300 0.070 0.000 0.932 319 R HN 0.858 nan 8.270 nan 0.000 0.409 320 H N -0.209 118.759 119.070 -0.170 0.000 3.003 320 H HA 0.084 4.636 4.556 -0.007 0.000 0.327 320 H C -1.294 173.735 175.328 -0.498 0.000 1.353 320 H CA -0.897 54.837 56.048 -0.522 0.000 1.142 320 H CB 0.944 30.144 29.762 -0.937 0.000 1.864 320 H HN 0.703 nan 8.280 nan 0.000 0.529 321 H N 1.780 120.546 119.070 -0.507 0.000 2.886 321 H HA 0.146 4.698 4.556 -0.007 0.000 0.329 321 H C -0.882 174.189 175.328 -0.428 0.000 1.044 321 H CA 0.614 56.452 56.048 -0.350 0.000 1.456 321 H CB 0.444 30.079 29.762 -0.213 0.000 1.464 321 H HN 0.639 nan 8.280 nan 0.000 0.573 322 H N 0.000 118.590 119.070 -0.799 0.000 2.539 322 H HA 0.000 4.552 4.556 -0.007 0.000 0.296 322 H CA 0.000 55.713 56.048 -0.558 0.000 1.023 322 H CB 0.000 29.537 29.762 -0.375 0.000 1.292 322 H HN 0.000 nan 8.280 nan 0.000 0.496