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_C 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 -0.001 0.000 1.274 25 A CA 0.000 52.033 52.037 -0.006 0.000 0.836 25 A CB 0.000 18.985 19.000 -0.025 0.000 0.831 26 E N 0.867 121.055 120.200 -0.019 0.000 2.241 26 E HA 0.307 4.651 4.350 -0.010 0.000 0.263 26 E C 0.017 176.570 176.600 -0.078 0.000 0.882 26 E CA -0.485 55.914 56.400 -0.001 0.000 0.769 26 E CB 1.766 31.500 29.700 0.057 0.000 1.185 26 E HN 0.737 nan 8.360 nan 0.000 0.415 27 E N 1.529 121.670 120.200 -0.099 0.000 2.204 27 E HA -0.044 4.300 4.350 -0.010 0.000 0.194 27 E C -0.214 175.864 176.600 -0.870 0.000 0.989 27 E CA 1.058 57.197 56.400 -0.435 0.000 0.824 27 E CB 0.164 29.626 29.700 -0.397 0.000 0.756 27 E HN 0.271 nan 8.360 nan 0.000 0.477 28 F N -0.475 119.387 119.950 -0.146 0.000 2.588 28 F HA 0.333 4.856 4.527 -0.006 0.000 0.310 28 F C -2.418 173.330 175.800 -0.087 0.000 1.082 28 F CA -3.151 54.585 58.000 -0.441 0.000 0.929 28 F CB 1.347 39.777 39.000 -0.950 0.000 1.254 28 F HN -0.288 nan 8.300 nan 0.000 0.455 29 P HA 0.152 nan 4.420 nan 0.000 0.271 29 P C -0.613 176.928 177.300 0.401 0.000 1.226 29 P CA -0.151 63.036 63.100 0.145 0.000 0.765 29 P CB 0.755 32.488 31.700 0.055 0.000 0.835 30 V N 6.712 126.822 119.914 0.326 0.000 2.508 30 V HA 0.149 4.263 4.120 -0.010 0.000 0.281 30 V C -1.695 174.543 176.094 0.240 0.000 1.041 30 V CA -1.251 61.220 62.300 0.285 0.000 1.016 30 V CB 0.025 31.915 31.823 0.112 0.000 0.984 30 V HN 0.561 nan 8.190 nan 0.000 0.478 31 P HA 0.034 nan 4.420 nan 0.000 0.269 31 P C 0.135 177.604 177.300 0.282 0.000 1.209 31 P CA -0.185 63.032 63.100 0.196 0.000 0.776 31 P CB 0.277 31.989 31.700 0.020 0.000 0.876 32 N N 1.543 120.382 118.700 0.233 0.000 2.356 32 N HA -0.011 4.723 4.740 -0.010 0.000 0.252 32 N C 1.089 176.754 175.510 0.257 0.000 1.241 32 N CA 1.172 54.342 53.050 0.199 0.000 0.861 32 N CB -0.107 38.463 38.487 0.139 0.000 1.075 32 N HN 0.733 nan 8.380 nan 0.000 0.461 33 G N 2.085 110.975 108.800 0.150 0.000 2.179 33 G HA2 -0.264 3.690 3.960 -0.010 0.000 0.260 33 G HA3 -0.264 3.690 3.960 -0.010 0.000 0.260 33 G C -0.305 174.534 174.900 -0.102 0.000 0.977 33 G CA 0.032 45.147 45.100 0.025 0.000 0.641 33 G HN 0.539 nan 8.290 nan 0.000 0.533 34 F N 0.382 120.329 119.950 -0.004 0.000 2.523 34 F HA 0.719 5.240 4.527 -0.010 0.000 0.329 34 F C 0.443 176.201 175.800 -0.071 0.000 1.061 34 F CA -0.939 57.036 58.000 -0.041 0.000 0.967 34 F CB 1.702 40.678 39.000 -0.039 0.000 1.218 34 F HN 0.058 nan 8.300 nan 0.000 0.480 35 E N 0.609 120.844 120.200 0.058 0.000 2.199 35 E HA 0.369 4.713 4.350 -0.010 0.000 0.269 35 E C -1.394 175.117 176.600 -0.149 0.000 0.899 35 E CA -0.545 55.831 56.400 -0.040 0.000 0.772 35 E CB 1.834 31.495 29.700 -0.066 0.000 1.155 35 E HN 0.512 nan 8.360 nan 0.000 0.408 36 S N 2.708 118.301 115.700 -0.177 0.000 2.457 36 S HA 0.745 5.209 4.470 -0.010 0.000 0.289 36 S C -0.829 173.557 174.600 -0.357 0.000 1.163 36 S CA -0.016 58.001 58.200 -0.306 0.000 1.078 36 S CB 0.854 64.002 63.200 -0.087 0.000 0.987 36 S HN 0.602 nan 8.310 nan 0.000 0.482 37 A N 3.975 126.336 122.820 -0.765 0.000 2.567 37 A HA 0.843 5.157 4.320 -0.010 0.000 0.289 37 A C -2.132 174.842 177.584 -1.017 0.000 1.177 37 A CA -0.702 50.923 52.037 -0.688 0.000 0.694 37 A CB 0.902 19.564 19.000 -0.564 0.000 1.292 37 A HN 0.801 nan 8.150 nan 0.000 0.425 38 Y N -0.610 119.534 120.300 -0.259 0.000 2.512 38 Y HA 0.779 5.322 4.550 -0.011 0.000 0.348 38 Y C 0.180 176.213 175.900 0.221 0.000 0.990 38 Y CA -0.515 57.585 58.100 0.001 0.000 1.033 38 Y CB 2.244 40.740 38.460 0.060 0.000 1.259 38 Y HN 0.773 nan 8.280 nan 0.000 0.461 39 R N 1.579 122.367 120.500 0.480 0.000 2.574 39 R HA 0.362 4.696 4.340 -0.010 0.000 0.288 39 R C -1.472 174.970 176.300 0.237 0.000 1.004 39 R CA -0.894 55.417 56.100 0.351 0.000 0.895 39 R CB 1.698 32.210 30.300 0.353 0.000 1.191 39 R HN 0.762 nan 8.270 nan 0.000 0.444 40 E N 2.426 122.722 120.200 0.160 0.000 2.290 40 E HA 0.214 4.558 4.350 -0.010 0.000 0.277 40 E C -1.347 175.315 176.600 0.103 0.000 1.035 40 E CA -0.085 56.386 56.400 0.118 0.000 0.873 40 E CB 1.163 30.911 29.700 0.081 0.000 1.029 40 E HN 0.253 nan 8.360 nan 0.000 0.419 41 V N 5.218 125.214 119.914 0.137 0.000 2.482 41 V HA 0.163 4.277 4.120 -0.010 0.000 0.295 41 V C -0.742 175.491 176.094 0.231 0.000 1.026 41 V CA -0.876 61.517 62.300 0.155 0.000 0.856 41 V CB 1.698 33.638 31.823 0.195 0.000 1.001 41 V HN 0.839 nan 8.190 nan 0.000 0.424 42 D N 4.247 124.726 120.400 0.131 0.000 2.686 42 D HA -0.188 4.446 4.640 -0.010 0.000 0.235 42 D C 1.353 177.758 176.300 0.176 0.000 1.160 42 D CA 1.927 56.001 54.000 0.123 0.000 0.645 42 D CB -1.068 39.762 40.800 0.051 0.000 1.039 42 D HN 1.472 nan 8.370 nan 0.000 0.423 43 G N -2.372 106.500 108.800 0.120 0.000 2.162 43 G HA2 -0.271 3.683 3.960 -0.010 0.000 0.260 43 G HA3 -0.271 3.683 3.960 -0.010 0.000 0.260 43 G C 0.285 175.230 174.900 0.076 0.000 0.976 43 G CA 0.269 45.420 45.100 0.086 0.000 0.655 43 G HN 0.675 nan 8.290 nan 0.000 0.533 44 V N 0.852 120.824 119.914 0.098 0.000 2.409 44 V HA 0.461 4.575 4.120 -0.010 0.000 0.291 44 V C 0.521 176.641 176.094 0.043 0.000 1.020 44 V CA -0.972 61.330 62.300 0.003 0.000 0.848 44 V CB 1.840 33.540 31.823 -0.205 0.000 0.990 44 V HN 0.304 nan 8.190 nan 0.000 0.430 45 K N 5.667 126.097 120.400 0.050 0.000 2.292 45 K HA 0.447 4.761 4.320 -0.010 0.000 0.290 45 K C -0.912 175.812 176.600 0.207 0.000 1.083 45 K CA -0.329 56.035 56.287 0.129 0.000 0.918 45 K CB 0.270 32.823 32.500 0.088 0.000 1.089 45 K HN 0.590 nan 8.250 nan 0.000 0.473 46 L N 4.650 126.025 121.223 0.253 0.000 2.289 46 L HA 0.261 4.595 4.340 -0.010 0.000 0.285 46 L C 0.605 177.690 176.870 0.357 0.000 1.049 46 L CA -0.797 54.213 54.840 0.282 0.000 0.804 46 L CB 1.035 43.237 42.059 0.238 0.000 1.195 46 L HN 0.608 nan 8.230 nan 0.000 0.428 47 H N 3.847 123.020 119.070 0.170 0.000 2.525 47 H HA 0.375 4.925 4.556 -0.010 0.000 0.339 47 H C -1.464 173.836 175.328 -0.047 0.000 1.109 47 H CA -0.368 55.555 56.048 -0.208 0.000 1.352 47 H CB 1.252 30.898 29.762 -0.193 0.000 1.461 47 H HN 0.589 nan 8.280 nan 0.000 0.533 48 Y N 0.992 120.718 120.300 -0.957 0.000 2.638 48 Y HA 0.512 5.056 4.550 -0.009 0.000 0.335 48 Y C -2.083 173.277 175.900 -0.901 0.000 1.155 48 Y CA -1.117 56.549 58.100 -0.724 0.000 1.046 48 Y CB 0.700 38.983 38.460 -0.296 0.000 1.303 48 Y HN 0.223 nan 8.280 nan 0.000 0.460 49 V N 2.375 121.973 119.914 -0.527 0.000 2.540 49 V HA 0.590 4.704 4.120 -0.010 0.000 0.302 49 V C -0.702 175.378 176.094 -0.024 0.000 1.035 49 V CA -0.866 61.133 62.300 -0.501 0.000 0.873 49 V CB 1.555 32.750 31.823 -1.047 0.000 0.992 49 V HN 0.798 nan 8.190 nan 0.000 0.428 50 K N 2.522 122.987 120.400 0.110 0.000 2.498 50 K HA 0.821 5.135 4.320 -0.010 0.000 0.254 50 K C -0.554 176.043 176.600 -0.005 0.000 0.933 50 K CA -0.295 56.057 56.287 0.108 0.000 0.806 50 K CB 2.462 34.947 32.500 -0.026 0.000 1.301 50 K HN 0.975 nan 8.250 nan 0.000 0.432 51 G N 0.707 109.347 108.800 -0.268 0.000 2.523 51 G HA2 0.625 4.579 3.960 -0.010 0.000 0.291 51 G HA3 0.625 4.579 3.960 -0.010 0.000 0.291 51 G C -0.509 174.051 174.900 -0.566 0.000 1.450 51 G CA -0.108 44.480 45.100 -0.853 0.000 0.790 51 G HN 1.029 nan 8.290 nan 0.000 0.496 52 G N -1.067 107.439 108.800 -0.489 0.000 2.631 52 G HA2 0.353 4.307 3.960 -0.010 0.000 0.504 52 G HA3 0.353 4.307 3.960 -0.010 0.000 0.504 52 G C -0.722 174.044 174.900 -0.223 0.000 1.306 52 G CA 0.091 45.023 45.100 -0.281 0.000 0.897 52 G HN 0.922 nan 8.290 nan 0.000 0.520 53 Q N -0.967 118.700 119.800 -0.223 0.000 2.416 53 Q HA 0.643 4.977 4.340 -0.010 0.000 0.281 53 Q C 0.291 176.159 176.000 -0.220 0.000 1.067 53 Q CA 0.213 55.854 55.803 -0.270 0.000 0.809 53 Q CB 2.260 30.720 28.738 -0.463 0.000 1.418 53 Q HN 2.643 nan 8.270 nan 0.000 0.411 54 G N 1.319 110.043 108.800 -0.126 0.000 2.466 54 G HA2 -0.108 3.846 3.960 -0.010 0.000 0.316 54 G HA3 -0.108 3.846 3.960 -0.010 0.000 0.316 54 G C -2.937 171.991 174.900 0.045 0.000 1.270 54 G CA -1.234 43.843 45.100 -0.037 0.000 0.982 54 G HN 0.441 nan 8.290 nan 0.000 0.506 55 P HA 0.421 nan 4.420 nan 0.000 0.268 55 P C -0.009 177.473 177.300 0.303 0.000 1.208 55 P CA -0.380 62.848 63.100 0.213 0.000 0.777 55 P CB 0.560 32.430 31.700 0.283 0.000 0.875 56 L N 3.701 125.059 121.223 0.225 0.000 2.331 56 L HA 0.295 4.629 4.340 -0.010 0.000 0.278 56 L C -0.881 176.088 176.870 0.166 0.000 1.106 56 L CA 0.015 54.952 54.840 0.163 0.000 0.824 56 L CB 0.617 42.734 42.059 0.097 0.000 1.142 56 L HN 0.045 nan 8.230 nan 0.000 0.443 57 V N 6.646 126.593 119.914 0.055 0.000 2.487 57 V HA 0.427 4.541 4.120 -0.010 0.000 0.298 57 V C -0.033 176.032 176.094 -0.047 0.000 1.028 57 V CA -0.531 61.741 62.300 -0.046 0.000 0.860 57 V CB 1.478 33.135 31.823 -0.277 0.000 0.991 57 V HN 0.880 nan 8.190 nan 0.000 0.427 58 M N 6.210 125.811 119.600 0.002 0.000 2.180 58 M HA 0.620 5.093 4.480 -0.010 0.000 0.350 58 M C -1.615 174.611 176.300 -0.124 0.000 1.125 58 M CA -0.427 54.845 55.300 -0.047 0.000 1.031 58 M CB 1.039 33.634 32.600 -0.008 0.000 1.623 58 M HN 0.546 nan 8.290 nan 0.000 0.451 59 L N 6.047 127.124 121.223 -0.243 0.000 2.305 59 L HA 0.619 4.953 4.340 -0.010 0.000 0.284 59 L C -1.119 175.615 176.870 -0.227 0.000 1.013 59 L CA -0.994 53.489 54.840 -0.595 0.000 0.819 59 L CB 1.623 42.952 42.059 -1.217 0.000 1.227 59 L HN 0.429 nan 8.230 nan 0.000 0.417 60 V N 1.949 121.879 119.914 0.027 0.000 2.407 60 V HA 0.254 4.368 4.120 -0.010 0.000 0.291 60 V C -0.049 176.379 176.094 0.556 0.000 1.018 60 V CA -0.817 61.659 62.300 0.294 0.000 0.842 60 V CB 1.081 32.994 31.823 0.149 0.000 0.996 60 V HN 0.850 nan 8.190 nan 0.000 0.426 61 H N 2.924 122.346 119.070 0.585 0.000 2.598 61 H HA 0.805 5.355 4.556 -0.008 0.000 0.371 61 H C 0.461 175.809 175.328 0.035 0.000 1.468 61 H CA 0.306 56.529 56.048 0.292 0.000 1.454 61 H CB 0.905 30.733 29.762 0.111 0.000 1.579 61 H HN 0.694 nan 8.280 nan 0.000 0.611 62 G N -0.965 107.820 108.800 -0.025 0.000 3.251 62 G HA2 0.327 4.281 3.960 -0.010 0.000 0.248 62 G HA3 0.327 4.281 3.960 -0.010 0.000 0.248 62 G C -1.342 173.560 174.900 0.003 0.000 1.320 62 G CA -1.016 43.975 45.100 -0.182 0.000 0.982 62 G HN 0.667 nan 8.290 nan 0.000 0.575 63 F N 0.796 120.659 119.950 -0.146 0.000 2.572 63 F HA 0.416 4.938 4.527 -0.008 0.000 0.370 63 F C 1.358 177.143 175.800 -0.025 0.000 1.103 63 F CA 1.466 59.438 58.000 -0.047 0.000 1.286 63 F CB 0.921 39.952 39.000 0.051 0.000 1.105 63 F HN 1.199 nan 8.300 nan 0.000 0.583 64 G N 3.471 111.468 108.800 -1.338 0.000 2.199 64 G HA2 -0.228 3.726 3.960 -0.010 0.000 0.254 64 G HA3 -0.228 3.726 3.960 -0.010 0.000 0.254 64 G C 0.011 174.411 174.900 -0.834 0.000 0.982 64 G CA 0.388 44.714 45.100 -1.291 0.000 0.632 64 G HN 0.767 nan 8.290 nan 0.000 0.529 65 Q N -1.116 118.352 119.800 -0.554 0.000 2.991 65 Q HA 0.754 5.088 4.340 -0.010 0.000 0.322 65 Q C 0.104 175.805 176.000 -0.498 0.000 0.978 65 Q CA -0.317 55.127 55.803 -0.597 0.000 0.787 65 Q CB 1.933 30.284 28.738 -0.644 0.000 1.492 65 Q HN 0.629 nan 8.270 nan 0.000 0.498 66 T N -3.902 110.249 114.554 -0.673 0.000 2.647 66 T HA 0.231 4.575 4.350 -0.010 0.000 0.295 66 T C 0.517 174.790 174.700 -0.712 0.000 1.126 66 T CA -0.730 60.744 62.100 -1.042 0.000 1.040 66 T CB -0.020 68.487 68.868 -0.602 0.000 1.472 66 T HN 0.936 nan 8.240 nan 0.000 0.500 67 W N 0.022 121.169 121.300 -0.255 0.000 2.331 67 W HA -0.242 4.411 4.660 -0.011 0.000 0.291 67 W C 1.348 177.919 176.519 0.088 0.000 1.214 67 W CA 1.271 58.696 57.345 0.132 0.000 1.228 67 W CB -1.231 28.328 29.460 0.165 0.000 1.135 67 W HN 0.709 nan 8.180 nan 0.000 0.537 68 Y N 3.768 123.111 120.300 -1.594 0.000 2.384 68 Y HA -0.257 4.288 4.550 -0.008 0.000 0.289 68 Y C 2.669 178.247 175.900 -0.538 0.000 1.152 68 Y CA 2.544 59.663 58.100 -1.636 0.000 1.258 68 Y CB -0.677 36.582 38.460 -2.002 0.000 0.979 68 Y HN 0.334 nan 8.280 nan 0.000 0.549 69 E N -1.801 118.132 120.200 -0.446 0.000 2.267 69 E HA -0.251 4.093 4.350 -0.010 0.000 0.197 69 E C 1.179 177.457 176.600 -0.536 0.000 0.998 69 E CA 1.601 57.722 56.400 -0.465 0.000 0.830 69 E CB -0.917 28.436 29.700 -0.579 0.000 0.751 69 E HN 0.636 nan 8.360 nan 0.000 0.491 70 W N 1.626 122.864 121.300 -0.103 0.000 3.290 70 W HA 0.124 4.778 4.660 -0.009 0.000 0.287 70 W C 2.010 178.441 176.519 -0.147 0.000 1.288 70 W CA -0.042 57.259 57.345 -0.073 0.000 1.725 70 W CB -0.031 29.466 29.460 0.061 0.000 1.103 70 W HN 0.272 nan 8.180 nan 0.000 0.670 71 H N -0.028 118.940 119.070 -0.171 0.000 2.489 71 H HA -0.091 4.460 4.556 -0.008 0.000 0.293 71 H C 1.198 176.445 175.328 -0.135 0.000 1.066 71 H CA 1.427 57.370 56.048 -0.176 0.000 1.305 71 H CB -0.356 29.128 29.762 -0.465 0.000 1.386 71 H HN 0.313 nan 8.280 nan 0.000 0.551 72 Q N 0.109 119.508 119.800 -0.668 0.000 2.212 72 Q HA 0.016 4.350 4.340 -0.010 0.000 0.199 72 Q C 2.402 178.322 176.000 -0.134 0.000 0.950 72 Q CA 0.706 56.272 55.803 -0.395 0.000 0.863 72 Q CB 0.205 28.672 28.738 -0.451 0.000 0.944 72 Q HN 0.312 nan 8.270 nan 0.000 0.465 73 L N 0.182 121.372 121.223 -0.056 0.000 2.131 73 L HA -0.037 4.297 4.340 -0.010 0.000 0.206 73 L C 2.007 178.916 176.870 0.066 0.000 1.087 73 L CA 1.442 56.306 54.840 0.041 0.000 0.767 73 L CB -0.202 41.940 42.059 0.138 0.000 0.917 73 L HN 0.158 nan 8.230 nan 0.000 0.441 74 M N -0.131 119.504 119.600 0.058 0.000 2.082 74 M HA -0.171 4.303 4.480 -0.010 0.000 0.258 74 M C -0.303 176.139 176.300 0.235 0.000 1.069 74 M CA 2.380 57.725 55.300 0.074 0.000 1.102 74 M CB -1.502 30.983 32.600 -0.193 0.000 1.336 74 M HN 0.172 nan 8.290 nan 0.000 0.404 75 P HA -0.140 nan 4.420 nan 0.000 0.217 75 P C 0.713 178.143 177.300 0.217 0.000 1.150 75 P CA 1.252 64.540 63.100 0.315 0.000 0.832 75 P CB -0.158 31.666 31.700 0.207 0.000 0.787 76 E N -0.368 119.919 120.200 0.146 0.000 2.047 76 E HA -0.100 4.244 4.350 -0.010 0.000 0.191 76 E C 2.089 178.772 176.600 0.139 0.000 0.987 76 E CA 0.815 57.283 56.400 0.114 0.000 0.799 76 E CB -0.779 28.965 29.700 0.074 0.000 0.752 76 E HN 0.222 nan 8.360 nan 0.000 0.449 77 L N 0.792 122.111 121.223 0.160 0.000 2.083 77 L HA -0.133 4.201 4.340 -0.010 0.000 0.209 77 L C 2.487 179.519 176.870 0.269 0.000 1.083 77 L CA 0.815 55.782 54.840 0.211 0.000 0.752 77 L CB -0.386 41.754 42.059 0.134 0.000 0.899 77 L HN 0.163 nan 8.230 nan 0.000 0.433 78 A N -0.365 122.600 122.820 0.242 0.000 2.172 78 A HA -0.171 4.143 4.320 -0.010 0.000 0.216 78 A C 2.129 179.760 177.584 0.079 0.000 1.154 78 A CA 1.107 53.240 52.037 0.160 0.000 0.701 78 A CB -0.301 18.781 19.000 0.138 0.000 0.789 78 A HN 0.344 nan 8.150 nan 0.000 0.465 79 K N -0.802 119.665 120.400 0.111 0.000 2.365 79 K HA -0.018 4.296 4.320 -0.010 0.000 0.199 79 K C 1.483 178.152 176.600 0.114 0.000 1.045 79 K CA 1.024 57.368 56.287 0.095 0.000 0.962 79 K CB 0.034 32.591 32.500 0.094 0.000 0.759 79 K HN 0.476 nan 8.250 nan 0.000 0.469 80 R N -1.339 119.195 120.500 0.057 0.000 2.513 80 R HA 0.217 4.551 4.340 -0.010 0.000 0.245 80 R C -0.312 175.714 176.300 -0.456 0.000 0.908 80 R CA -0.060 55.947 56.100 -0.156 0.000 1.023 80 R CB 0.738 30.824 30.300 -0.357 0.000 1.338 80 R HN -0.072 nan 8.270 nan 0.000 0.575 81 F N -0.185 119.785 119.950 0.034 0.000 2.613 81 F HA 0.328 4.849 4.527 -0.010 0.000 0.314 81 F C 0.046 175.823 175.800 -0.038 0.000 1.075 81 F CA -1.013 56.995 58.000 0.012 0.000 0.945 81 F CB 1.935 40.944 39.000 0.014 0.000 1.310 81 F HN -0.348 nan 8.300 nan 0.000 0.467 82 T N 2.536 117.182 114.554 0.152 0.000 2.761 82 T HA 0.460 4.804 4.350 -0.010 0.000 0.296 82 T C -0.391 174.342 174.700 0.055 0.000 0.934 82 T CA -0.317 61.799 62.100 0.026 0.000 1.091 82 T CB 0.418 69.270 68.868 -0.027 0.000 0.896 82 T HN 0.259 nan 8.240 nan 0.000 0.515 83 V N 5.582 125.522 119.914 0.043 0.000 2.398 83 V HA 0.533 4.647 4.120 -0.010 0.000 0.286 83 V C -0.008 176.111 176.094 0.043 0.000 1.026 83 V CA -0.865 61.484 62.300 0.082 0.000 0.868 83 V CB 1.542 33.502 31.823 0.229 0.000 0.982 83 V HN 0.808 nan 8.190 nan 0.000 0.443 84 I N 3.964 124.513 120.570 -0.035 0.000 2.466 84 I HA 0.808 4.972 4.170 -0.010 0.000 0.289 84 I C -0.122 175.982 176.117 -0.023 0.000 1.026 84 I CA -0.604 60.652 61.300 -0.073 0.000 1.078 84 I CB 1.579 39.435 38.000 -0.239 0.000 1.249 84 I HN 0.696 nan 8.210 nan 0.000 0.429 85 A N 9.420 132.269 122.820 0.049 0.000 2.431 85 A HA 0.703 5.017 4.320 -0.010 0.000 0.318 85 A C -2.837 174.872 177.584 0.208 0.000 1.330 85 A CA -1.427 50.704 52.037 0.157 0.000 0.804 85 A CB 0.425 19.620 19.000 0.325 0.000 1.135 85 A HN 0.439 nan 8.150 nan 0.000 0.483 86 P HA 0.322 nan 4.420 nan 0.000 0.282 86 P C -1.069 176.482 177.300 0.419 0.000 1.259 86 P CA -0.278 62.973 63.100 0.251 0.000 0.826 86 P CB 1.229 33.049 31.700 0.201 0.000 1.064 87 D N 1.302 121.953 120.400 0.418 0.000 2.308 87 D HA 0.245 4.879 4.640 -0.010 0.000 0.251 87 D C 0.580 177.157 176.300 0.462 0.000 1.127 87 D CA -0.148 54.190 54.000 0.563 0.000 0.876 87 D CB 0.539 41.652 40.800 0.522 0.000 1.176 87 D HN 0.246 nan 8.370 nan 0.000 0.446 88 L N 3.532 125.052 121.223 0.495 0.000 2.506 88 L HA 0.073 4.407 4.340 -0.010 0.000 0.281 88 L C -1.884 175.170 176.870 0.306 0.000 1.228 88 L CA -1.292 53.689 54.840 0.235 0.000 0.850 88 L CB -0.107 41.947 42.059 -0.007 0.000 1.110 88 L HN 0.117 nan 8.230 nan 0.000 0.496 89 P HA -0.043 nan 4.420 nan 0.000 0.260 89 P C 0.725 178.192 177.300 0.278 0.000 1.172 89 P CA 1.216 64.394 63.100 0.131 0.000 0.760 89 P CB 0.578 32.217 31.700 -0.102 0.000 0.773 90 G N 2.086 111.035 108.800 0.248 0.000 2.253 90 G HA2 -0.233 3.721 3.960 -0.010 0.000 0.251 90 G HA3 -0.233 3.721 3.960 -0.010 0.000 0.251 90 G C -0.025 175.109 174.900 0.389 0.000 0.998 90 G CA -0.170 45.144 45.100 0.356 0.000 0.621 90 G HN 0.460 nan 8.290 nan 0.000 0.524 91 L N -0.036 121.411 121.223 0.373 0.000 2.332 91 L HA 0.661 4.995 4.340 -0.010 0.000 0.269 91 L C 1.803 178.865 176.870 0.321 0.000 1.016 91 L CA -0.325 54.710 54.840 0.325 0.000 0.809 91 L CB 1.010 43.297 42.059 0.380 0.000 1.280 91 L HN 0.965 nan 8.230 nan 0.000 0.447 92 G N 0.986 109.942 108.800 0.260 0.000 2.634 92 G HA2 -0.367 3.587 3.960 -0.010 0.000 0.309 92 G HA3 -0.367 3.587 3.960 -0.010 0.000 0.309 92 G C 0.347 175.420 174.900 0.288 0.000 1.265 92 G CA 0.610 45.891 45.100 0.303 0.000 0.998 92 G HN 0.713 nan 8.290 nan 0.000 0.551 93 Q N 0.334 120.310 119.800 0.295 0.000 2.188 93 Q HA 0.452 4.786 4.340 -0.010 0.000 0.212 93 Q C 0.327 176.539 176.000 0.353 0.000 0.846 93 Q CA 0.117 56.057 55.803 0.228 0.000 0.989 93 Q CB 0.751 29.446 28.738 -0.073 0.000 1.114 93 Q HN 0.323 nan 8.270 nan 0.000 0.488 94 S N 1.186 117.098 115.700 0.354 0.000 2.554 94 S HA 0.181 4.645 4.470 -0.010 0.000 0.278 94 S C -0.110 174.610 174.600 0.199 0.000 1.242 94 S CA -0.590 57.790 58.200 0.300 0.000 1.051 94 S CB 1.072 64.440 63.200 0.280 0.000 0.986 94 S HN 0.220 nan 8.310 nan 0.000 0.502 95 E N 2.486 122.745 120.200 0.099 0.000 2.404 95 E HA 0.111 4.455 4.350 -0.010 0.000 0.261 95 E C -2.275 174.301 176.600 -0.039 0.000 1.074 95 E CA -1.469 54.916 56.400 -0.025 0.000 0.917 95 E CB 0.011 29.677 29.700 -0.056 0.000 0.965 95 E HN 0.278 nan 8.360 nan 0.000 0.433 96 P HA 0.014 nan 4.420 nan 0.000 0.269 96 P C -2.416 174.751 177.300 -0.221 0.000 1.215 96 P CA -0.844 62.223 63.100 -0.056 0.000 0.780 96 P CB -0.114 31.602 31.700 0.027 0.000 0.898 97 P HA 0.105 nan 4.420 nan 0.000 0.272 97 P C 0.082 177.263 177.300 -0.199 0.000 1.223 97 P CA 0.148 62.976 63.100 -0.454 0.000 0.784 97 P CB 1.069 32.460 31.700 -0.514 0.000 0.923 98 K N 0.279 120.679 120.400 0.001 0.000 2.284 98 K HA -0.004 4.310 4.320 -0.010 0.000 0.198 98 K C 1.888 178.529 176.600 0.067 0.000 1.048 98 K CA 1.303 57.620 56.287 0.050 0.000 0.987 98 K CB -0.115 32.440 32.500 0.092 0.000 0.800 98 K HN 0.606 nan 8.250 nan 0.000 0.486 99 T N -1.861 112.766 114.554 0.122 0.000 2.755 99 T HA 0.203 4.547 4.350 -0.010 0.000 0.251 99 T C 1.072 175.795 174.700 0.037 0.000 1.044 99 T CA 0.621 62.764 62.100 0.071 0.000 1.154 99 T CB 0.074 68.977 68.868 0.058 0.000 0.866 99 T HN 0.204 nan 8.240 nan 0.000 0.416 100 G N -1.081 107.720 108.800 0.002 0.000 2.342 100 G HA2 0.440 4.394 3.960 -0.010 0.000 0.297 100 G HA3 0.440 4.394 3.960 -0.010 0.000 0.297 100 G C -1.172 173.650 174.900 -0.131 0.000 1.313 100 G CA -0.677 44.413 45.100 -0.017 0.000 0.830 100 G HN 0.167 nan 8.290 nan 0.000 0.506 101 Y N 0.927 121.214 120.300 -0.022 0.000 2.467 101 Y HA 0.354 4.898 4.550 -0.011 0.000 0.250 101 Y C 2.008 177.934 175.900 0.043 0.000 1.155 101 Y CA 0.171 58.204 58.100 -0.112 0.000 1.249 101 Y CB 0.632 38.886 38.460 -0.342 0.000 1.146 101 Y HN 0.573 nan 8.280 nan 0.000 0.524 102 S N -0.446 115.364 115.700 0.182 0.000 2.584 102 S HA 0.155 4.619 4.470 -0.010 0.000 0.270 102 S C 1.744 176.458 174.600 0.190 0.000 1.346 102 S CA -0.044 58.252 58.200 0.161 0.000 1.018 102 S CB 1.332 64.594 63.200 0.103 0.000 0.899 102 S HN 0.436 nan 8.310 nan 0.000 0.542 103 G N 0.467 109.375 108.800 0.180 0.000 2.440 103 G HA2 -0.216 3.738 3.960 -0.010 0.000 0.218 103 G HA3 -0.216 3.738 3.960 -0.010 0.000 0.218 103 G C 1.209 176.207 174.900 0.163 0.000 1.154 103 G CA 0.939 46.163 45.100 0.207 0.000 0.767 103 G HN 0.890 nan 8.290 nan 0.000 0.552 104 E N -0.049 120.221 120.200 0.116 0.000 2.077 104 E HA -0.149 4.195 4.350 -0.010 0.000 0.193 104 E C 2.587 179.224 176.600 0.061 0.000 0.989 104 E CA 1.056 57.501 56.400 0.074 0.000 0.800 104 E CB -0.059 29.671 29.700 0.050 0.000 0.746 104 E HN 0.586 nan 8.360 nan 0.000 0.452 105 Q N -0.358 119.487 119.800 0.075 0.000 2.046 105 Q HA -0.124 4.210 4.340 -0.010 0.000 0.200 105 Q C 2.288 178.355 176.000 0.112 0.000 0.975 105 Q CA 1.562 57.397 55.803 0.054 0.000 0.836 105 Q CB 0.145 28.925 28.738 0.070 0.000 0.896 105 Q HN 0.202 nan 8.270 nan 0.000 0.428 106 V N 0.885 120.929 119.914 0.216 0.000 2.515 106 V HA -0.213 3.901 4.120 -0.010 0.000 0.250 106 V C 2.204 178.474 176.094 0.294 0.000 1.058 106 V CA 1.551 64.060 62.300 0.348 0.000 1.064 106 V CB -0.891 31.151 31.823 0.365 0.000 0.675 106 V HN 0.373 nan 8.190 nan 0.000 0.461 107 A N -0.012 122.926 122.820 0.197 0.000 1.978 107 A HA -0.156 4.158 4.320 -0.010 0.000 0.220 107 A C 2.392 180.062 177.584 0.143 0.000 1.170 107 A CA 1.938 54.076 52.037 0.168 0.000 0.636 107 A CB -0.606 18.466 19.000 0.120 0.000 0.810 107 A HN 0.351 nan 8.150 nan 0.000 0.448 108 V N -1.326 118.617 119.914 0.049 0.000 2.287 108 V HA -0.314 3.800 4.120 -0.010 0.000 0.248 108 V C 2.357 178.443 176.094 -0.013 0.000 1.053 108 V CA 2.137 64.420 62.300 -0.029 0.000 1.027 108 V CB -1.119 30.582 31.823 -0.202 0.000 0.646 108 V HN 0.679 nan 8.190 nan 0.000 0.447 109 Y N -0.074 120.278 120.300 0.086 0.000 2.181 109 Y HA -0.156 4.388 4.550 -0.009 0.000 0.288 109 Y C 2.280 178.224 175.900 0.072 0.000 1.146 109 Y CA 1.433 59.575 58.100 0.069 0.000 1.164 109 Y CB -0.568 37.934 38.460 0.070 0.000 0.982 109 Y HN 0.144 nan 8.280 nan 0.000 0.515 110 L N -1.292 120.089 121.223 0.264 0.000 2.109 110 L HA -0.210 4.124 4.340 -0.010 0.000 0.207 110 L C 2.559 179.516 176.870 0.145 0.000 1.086 110 L CA 1.476 56.429 54.840 0.187 0.000 0.760 110 L CB -0.744 41.435 42.059 0.199 0.000 0.910 110 L HN 0.407 nan 8.230 nan 0.000 0.437 111 H N 1.265 120.392 119.070 0.094 0.000 2.321 111 H HA -0.158 4.392 4.556 -0.010 0.000 0.300 111 H C 2.096 177.429 175.328 0.007 0.000 1.087 111 H CA 1.666 57.772 56.048 0.096 0.000 1.319 111 H CB 0.321 30.148 29.762 0.108 0.000 1.379 111 H HN 0.258 nan 8.280 nan 0.000 0.501 112 K N 0.156 120.509 120.400 -0.079 0.000 2.057 112 K HA -0.134 4.180 4.320 -0.010 0.000 0.207 112 K C 2.355 178.832 176.600 -0.206 0.000 1.049 112 K CA 1.047 57.230 56.287 -0.172 0.000 0.931 112 K CB -0.122 32.339 32.500 -0.066 0.000 0.714 112 K HN 0.128 nan 8.250 nan 0.000 0.440 113 L N 1.292 122.443 121.223 -0.121 0.000 1.989 113 L HA -0.197 4.137 4.340 -0.010 0.000 0.211 113 L C 2.243 178.956 176.870 -0.262 0.000 1.071 113 L CA 2.055 56.802 54.840 -0.155 0.000 0.749 113 L CB -0.760 41.280 42.059 -0.032 0.000 0.890 113 L HN 0.139 nan 8.230 nan 0.000 0.431 114 A N -0.697 121.932 122.820 -0.318 0.000 1.908 114 A HA -0.196 4.118 4.320 -0.010 0.000 0.218 114 A C 2.274 179.554 177.584 -0.506 0.000 1.181 114 A CA 1.598 53.305 52.037 -0.549 0.000 0.627 114 A CB -0.555 17.720 19.000 -1.208 0.000 0.818 114 A HN 0.462 nan 8.150 nan 0.000 0.445 115 R N -0.383 119.841 120.500 -0.461 0.000 2.235 115 R HA -0.032 4.301 4.340 -0.010 0.000 0.213 115 R C 1.920 178.043 176.300 -0.296 0.000 1.059 115 R CA 0.756 56.663 56.100 -0.323 0.000 0.997 115 R CB -0.438 29.652 30.300 -0.349 0.000 0.884 115 R HN 0.611 nan 8.270 nan 0.000 0.462 116 Q N -0.587 118.957 119.800 -0.426 0.000 2.167 116 Q HA -0.056 4.278 4.340 -0.010 0.000 0.202 116 Q C 1.413 177.049 176.000 -0.606 0.000 0.970 116 Q CA 1.228 56.692 55.803 -0.565 0.000 0.855 116 Q CB -0.042 28.211 28.738 -0.808 0.000 0.911 116 Q HN 0.312 nan 8.270 nan 0.000 0.438 117 F N -1.151 118.687 119.950 -0.187 0.000 2.731 117 F HA 0.194 4.715 4.527 -0.010 0.000 0.298 117 F C 1.097 176.824 175.800 -0.120 0.000 1.106 117 F CA -0.067 57.838 58.000 -0.159 0.000 1.329 117 F CB 0.586 39.460 39.000 -0.210 0.000 1.100 117 F HN -0.258 nan 8.300 nan 0.000 0.592 118 S N 1.381 117.078 115.700 -0.004 0.000 2.235 118 S HA 0.269 4.733 4.470 -0.010 0.000 0.152 118 S C -1.858 172.752 174.600 0.017 0.000 1.649 118 S CA -1.096 57.124 58.200 0.033 0.000 1.277 118 S CB 0.301 63.551 63.200 0.083 0.000 1.299 118 S HN -0.132 nan 8.310 nan 0.000 0.388 119 P HA 0.120 nan 4.420 nan 0.000 0.225 119 P C 0.065 177.374 177.300 0.016 0.000 1.156 119 P CA 0.856 63.942 63.100 -0.024 0.000 0.787 119 P CB 0.217 31.890 31.700 -0.045 0.000 0.802 120 D N -1.257 119.163 120.400 0.032 0.000 2.503 120 D HA 0.143 4.777 4.640 -0.010 0.000 0.218 120 D C 0.531 176.862 176.300 0.051 0.000 1.183 120 D CA 0.147 54.168 54.000 0.036 0.000 0.827 120 D CB 0.972 41.786 40.800 0.023 0.000 1.034 120 D HN 0.081 nan 8.370 nan 0.000 0.510 121 R N 0.641 121.187 120.500 0.078 0.000 2.740 121 R HA 0.476 4.810 4.340 -0.010 0.000 0.273 121 R C -2.815 173.566 176.300 0.136 0.000 0.998 121 R CA -1.804 54.349 56.100 0.088 0.000 0.900 121 R CB 1.015 31.366 30.300 0.086 0.000 1.223 121 R HN -0.176 nan 8.270 nan 0.000 0.466 122 P HA 0.230 nan 4.420 nan 0.000 0.272 122 P C -0.765 176.621 177.300 0.144 0.000 1.230 122 P CA -0.130 63.008 63.100 0.063 0.000 0.788 122 P CB 0.324 32.010 31.700 -0.024 0.000 0.949 123 F N -1.590 118.384 119.950 0.040 0.000 2.611 123 F HA 0.693 5.214 4.527 -0.010 0.000 0.324 123 F C -0.517 175.290 175.800 0.011 0.000 1.061 123 F CA -1.261 56.760 58.000 0.034 0.000 0.954 123 F CB 0.842 39.860 39.000 0.030 0.000 1.301 123 F HN 0.021 nan 8.300 nan 0.000 0.482 124 D N 1.283 121.769 120.400 0.144 0.000 2.229 124 D HA 0.532 5.166 4.640 -0.010 0.000 0.249 124 D C -1.300 175.055 176.300 0.091 0.000 1.027 124 D CA -0.071 53.925 54.000 -0.006 0.000 0.923 124 D CB 2.143 42.870 40.800 -0.122 0.000 1.174 124 D HN 0.612 nan 8.370 nan 0.000 0.443 125 L N 1.291 122.519 121.223 0.009 0.000 2.410 125 L HA 0.497 4.831 4.340 -0.010 0.000 0.270 125 L C -1.595 175.275 176.870 0.001 0.000 0.983 125 L CA -0.607 54.270 54.840 0.063 0.000 0.822 125 L CB 1.996 44.116 42.059 0.102 0.000 1.285 125 L HN 0.133 nan 8.230 nan 0.000 0.409 126 V N 4.201 124.088 119.914 -0.044 0.000 2.487 126 V HA 0.971 5.085 4.120 -0.010 0.000 0.298 126 V C -0.221 175.880 176.094 0.011 0.000 1.028 126 V CA -0.147 62.109 62.300 -0.072 0.000 0.860 126 V CB 1.320 32.951 31.823 -0.320 0.000 0.991 126 V HN 1.001 nan 8.190 nan 0.000 0.427 127 A N 3.094 126.067 122.820 0.254 0.000 2.515 127 A HA 0.815 5.129 4.320 -0.010 0.000 0.298 127 A C -1.272 176.535 177.584 0.373 0.000 1.059 127 A CA -0.563 51.666 52.037 0.320 0.000 0.698 127 A CB 1.646 20.806 19.000 0.267 0.000 1.289 127 A HN 1.010 nan 8.150 nan 0.000 0.404 128 H N 0.915 120.133 119.070 0.247 0.000 2.589 128 H HA 0.480 5.030 4.556 -0.011 0.000 0.351 128 H C 0.215 175.493 175.328 -0.083 0.000 1.074 128 H CA 0.382 56.483 56.048 0.088 0.000 1.203 128 H CB 1.297 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 1.887 122.266 120.400 -0.034 0.000 3.639 129 D HA -0.343 4.291 4.640 -0.010 0.000 0.162 129 D C 1.481 177.456 176.300 -0.542 0.000 1.054 129 D CA 2.794 56.636 54.000 -0.264 0.000 1.085 129 D CB -0.838 39.725 40.800 -0.394 0.000 0.547 129 D HN 0.642 nan 8.370 nan 0.000 0.595 130 I N -1.722 118.381 120.570 -0.778 0.000 3.083 130 I HA 0.180 4.344 4.170 -0.010 0.000 0.273 130 I C 1.967 177.750 176.117 -0.558 0.000 1.297 130 I CA 1.289 61.905 61.300 -1.140 0.000 1.452 130 I CB -0.904 36.384 38.000 -1.187 0.000 1.078 130 I HN 0.323 nan 8.210 nan 0.000 0.484 131 G N 2.124 110.708 108.800 -0.359 0.000 2.450 131 G HA2 -0.159 3.795 3.960 -0.010 0.000 0.220 131 G HA3 -0.159 3.795 3.960 -0.010 0.000 0.220 131 G C 1.589 176.427 174.900 -0.103 0.000 1.130 131 G CA 0.976 45.979 45.100 -0.162 0.000 0.760 131 G HN 0.512 nan 8.290 nan 0.000 0.557 132 I N -0.630 119.800 120.570 -0.233 0.000 2.202 132 I HA -0.143 4.021 4.170 -0.010 0.000 0.242 132 I C 2.571 178.693 176.117 0.008 0.000 1.091 132 I CA 0.811 61.875 61.300 -0.394 0.000 1.368 132 I CB -0.279 37.392 38.000 -0.548 0.000 1.058 132 I HN 0.178 nan 8.210 nan 0.000 0.410 133 W N 1.254 122.452 121.300 -0.170 0.000 2.342 133 W HA -0.173 4.482 4.660 -0.009 0.000 0.297 133 W C 2.162 178.693 176.519 0.020 0.000 1.213 133 W CA 0.728 58.024 57.345 -0.082 0.000 1.251 133 W CB -1.406 27.980 29.460 -0.124 0.000 1.136 133 W HN 0.200 nan 8.180 nan 0.000 0.526 134 N N -0.816 118.026 118.700 0.237 0.000 2.398 134 N HA -0.023 4.711 4.740 -0.010 0.000 0.188 134 N C 1.329 176.960 175.510 0.202 0.000 1.122 134 N CA 1.495 54.672 53.050 0.212 0.000 0.866 134 N CB 0.067 38.637 38.487 0.139 0.000 0.970 134 N HN 0.312 nan 8.380 nan 0.000 0.462 135 T N -4.246 110.440 114.554 0.220 0.000 2.980 135 T HA -0.001 4.343 4.350 -0.010 0.000 0.252 135 T C 1.739 176.606 174.700 0.278 0.000 0.962 135 T CA -0.292 61.959 62.100 0.252 0.000 0.932 135 T CB -0.452 68.599 68.868 0.304 0.000 1.188 135 T HN 0.056 nan 8.240 nan 0.000 0.500 136 Y N 4.165 124.600 120.300 0.225 0.000 2.102 136 Y HA -0.011 4.533 4.550 -0.010 0.000 0.280 136 Y C -1.143 174.838 175.900 0.135 0.000 1.178 136 Y CA 1.595 59.829 58.100 0.224 0.000 1.146 136 Y CB -1.364 37.188 38.460 0.153 0.000 0.968 136 Y HN 0.210 nan 8.280 nan 0.000 0.504 137 P HA -0.218 nan 4.420 nan 0.000 0.216 137 P C 1.643 178.823 177.300 -0.201 0.000 1.150 137 P CA 2.658 65.632 63.100 -0.210 0.000 0.837 137 P CB -0.414 31.285 31.700 -0.002 0.000 0.786 138 M N -2.712 116.829 119.600 -0.099 0.000 2.319 138 M HA -0.018 4.456 4.480 -0.010 0.000 0.265 138 M C 1.548 177.738 176.300 -0.184 0.000 1.068 138 M CA 1.799 57.008 55.300 -0.150 0.000 1.118 138 M CB -1.607 30.964 32.600 -0.048 0.000 1.395 138 M HN -0.312 nan 8.290 nan 0.000 0.435 139 V N -0.280 119.553 119.914 -0.136 0.000 2.307 139 V HA -0.150 3.964 4.120 -0.010 0.000 0.245 139 V C 2.480 178.458 176.094 -0.194 0.000 1.045 139 V CA 1.644 63.860 62.300 -0.140 0.000 1.024 139 V CB -0.655 31.124 31.823 -0.073 0.000 0.651 139 V HN 0.512 nan 8.190 nan 0.000 0.449 140 V N -0.339 119.387 119.914 -0.314 0.000 2.667 140 V HA -0.144 3.970 4.120 -0.010 0.000 0.252 140 V C 2.294 178.281 176.094 -0.178 0.000 1.065 140 V CA 1.818 63.962 62.300 -0.260 0.000 1.083 140 V CB -0.360 31.215 31.823 -0.412 0.000 0.692 140 V HN 0.528 nan 8.190 nan 0.000 0.468 141 K N 0.233 120.515 120.400 -0.197 0.000 2.418 141 K HA 0.127 4.441 4.320 -0.010 0.000 0.195 141 K C 0.252 176.761 176.600 -0.152 0.000 1.035 141 K CA 0.464 56.660 56.287 -0.153 0.000 1.003 141 K CB 0.095 32.502 32.500 -0.155 0.000 0.793 141 K HN 0.469 nan 8.250 nan 0.000 0.494 142 N N 1.155 119.748 118.700 -0.178 0.000 2.646 142 N HA 0.068 4.802 4.740 -0.010 0.000 0.303 142 N C 0.155 175.602 175.510 -0.105 0.000 1.921 142 N CA 0.002 52.965 53.050 -0.145 0.000 0.872 142 N CB 1.157 39.491 38.487 -0.255 0.000 1.327 142 N HN 0.117 nan 8.380 nan 0.000 0.492 143 Q N 0.534 120.280 119.800 -0.090 0.000 2.181 143 Q HA -0.084 4.250 4.340 -0.010 0.000 0.205 143 Q C 1.873 177.826 176.000 -0.079 0.000 0.980 143 Q CA 1.571 57.323 55.803 -0.085 0.000 0.862 143 Q CB 0.044 28.747 28.738 -0.059 0.000 0.905 143 Q HN 0.463 nan 8.270 nan 0.000 0.429 144 A N 1.237 124.027 122.820 -0.051 0.000 2.067 144 A HA -0.164 4.150 4.320 -0.010 0.000 0.219 144 A C 1.225 178.781 177.584 -0.046 0.000 1.158 144 A CA 1.412 53.427 52.037 -0.037 0.000 0.661 144 A CB -0.104 18.889 19.000 -0.011 0.000 0.801 144 A HN 0.196 nan 8.150 nan 0.000 0.452 145 D N -0.526 119.841 120.400 -0.056 0.000 2.347 145 D HA 0.073 4.707 4.640 -0.010 0.000 0.213 145 D C 0.090 176.156 176.300 -0.390 0.000 0.985 145 D CA 0.483 54.439 54.000 -0.073 0.000 0.879 145 D CB 0.189 41.072 40.800 0.138 0.000 0.919 145 D HN 0.261 nan 8.370 nan 0.000 0.526 146 I N 1.005 121.367 120.570 -0.347 0.000 2.359 146 I HA 0.288 4.452 4.170 -0.010 0.000 0.284 146 I C 1.153 177.127 176.117 -0.238 0.000 1.018 146 I CA -0.758 60.276 61.300 -0.442 0.000 1.173 146 I CB 0.875 38.672 38.000 -0.339 0.000 1.326 146 I HN -0.219 nan 8.210 nan 0.000 0.462 147 A N 7.893 130.590 122.820 -0.203 0.000 1.854 147 A HA 0.081 4.395 4.320 -0.010 0.000 0.214 147 A C 1.025 178.561 177.584 -0.080 0.000 1.192 147 A CA 1.078 53.056 52.037 -0.098 0.000 0.611 147 A CB 0.249 19.223 19.000 -0.044 0.000 0.832 147 A HN 0.688 nan 8.150 nan 0.000 0.442 148 R N -2.385 118.067 120.500 -0.080 0.000 2.707 148 R HA 0.664 4.998 4.340 -0.010 0.000 0.272 148 R C -2.036 174.266 176.300 0.004 0.000 1.011 148 R CA -0.731 55.360 56.100 -0.016 0.000 0.893 148 R CB 1.693 31.958 30.300 -0.060 0.000 1.233 148 R HN 0.244 nan 8.270 nan 0.000 0.464 149 L N 1.122 122.396 121.223 0.084 0.000 2.436 149 L HA 0.580 4.914 4.340 -0.010 0.000 0.268 149 L C -1.648 175.194 176.870 -0.047 0.000 0.974 149 L CA -0.622 54.180 54.840 -0.063 0.000 0.826 149 L CB 2.465 44.387 42.059 -0.229 0.000 1.291 149 L HN 0.428 nan 8.230 nan 0.000 0.406 150 V N 5.380 125.254 119.914 -0.066 0.000 2.444 150 V HA 0.504 4.618 4.120 -0.010 0.000 0.294 150 V C -1.160 175.012 176.094 0.129 0.000 1.022 150 V CA -0.558 61.711 62.300 -0.051 0.000 0.850 150 V CB 1.390 33.198 31.823 -0.025 0.000 0.992 150 V HN 0.531 nan 8.190 nan 0.000 0.426 151 Y N 5.441 125.738 120.300 -0.005 0.000 2.393 151 Y HA 0.792 5.336 4.550 -0.010 0.000 0.341 151 Y C 0.142 176.065 175.900 0.039 0.000 0.988 151 Y CA -1.766 56.359 58.100 0.042 0.000 1.078 151 Y CB 2.164 40.650 38.460 0.044 0.000 1.203 151 Y HN 0.726 nan 8.280 nan 0.000 0.453 152 M N 1.358 121.077 119.600 0.199 0.000 2.378 152 M HA 0.557 5.031 4.480 -0.010 0.000 0.289 152 M C -0.721 175.646 176.300 0.111 0.000 1.136 152 M CA -0.758 54.599 55.300 0.095 0.000 0.917 152 M CB 2.645 35.234 32.600 -0.019 0.000 1.669 152 M HN 0.520 nan 8.290 nan 0.000 0.461 153 E N 0.688 120.951 120.200 0.105 0.000 2.246 153 E HA -0.117 4.227 4.350 -0.010 0.000 0.211 153 E C -1.133 175.594 176.600 0.210 0.000 1.278 153 E CA 1.346 57.835 56.400 0.149 0.000 0.694 153 E CB -1.386 28.324 29.700 0.016 0.000 1.166 153 E HN 1.075 nan 8.360 nan 0.000 0.370 154 A N 0.043 122.968 122.820 0.175 0.000 2.571 154 A HA 0.557 4.871 4.320 -0.010 0.000 0.296 154 A C -2.897 174.841 177.584 0.256 0.000 1.005 154 A CA -1.063 51.082 52.037 0.180 0.000 0.682 154 A CB 1.342 20.387 19.000 0.077 0.000 1.292 154 A HN -0.032 nan 8.150 nan 0.000 0.420 155 P HA 0.421 nan 4.420 nan 0.000 0.275 155 P C -0.273 177.172 177.300 0.241 0.000 1.227 155 P CA 0.079 63.411 63.100 0.386 0.000 0.781 155 P CB 0.391 32.283 31.700 0.319 0.000 0.906 156 I N 4.364 124.948 120.570 0.024 0.000 2.710 156 I HA 0.012 4.176 4.170 -0.010 0.000 0.286 156 I C -1.826 174.137 176.117 -0.256 0.000 1.181 156 I CA -1.706 59.452 61.300 -0.238 0.000 1.430 156 I CB -0.139 37.438 38.000 -0.705 0.000 1.367 156 I HN 0.126 nan 8.210 nan 0.000 0.577 157 P HA 0.057 nan 4.420 nan 0.000 0.264 157 P C -1.371 175.788 177.300 -0.235 0.000 1.229 157 P CA 0.210 63.028 63.100 -0.471 0.000 0.780 157 P CB 0.269 31.579 31.700 -0.649 0.000 0.808 158 D N 1.738 122.036 120.400 -0.171 0.000 2.768 158 D HA 0.320 4.954 4.640 -0.010 0.000 0.327 158 D C 0.570 176.775 176.300 -0.157 0.000 1.302 158 D CA -0.880 53.082 54.000 -0.064 0.000 0.897 158 D CB -0.006 40.852 40.800 0.097 0.000 1.420 158 D HN 0.037 nan 8.370 nan 0.000 0.494 159 A N -0.451 122.346 122.820 -0.039 0.000 2.125 159 A HA -0.116 4.198 4.320 -0.010 0.000 0.219 159 A C 1.888 179.464 177.584 -0.013 0.000 1.156 159 A CA 1.232 53.260 52.037 -0.016 0.000 0.671 159 A CB -0.759 18.358 19.000 0.195 0.000 0.794 159 A HN 0.486 nan 8.150 nan 0.000 0.459 160 R N 0.005 120.548 120.500 0.071 0.000 2.159 160 R HA -0.141 4.193 4.340 -0.010 0.000 0.237 160 R C 2.008 178.454 176.300 0.243 0.000 1.131 160 R CA 1.600 57.825 56.100 0.208 0.000 0.982 160 R CB -0.753 29.785 30.300 0.396 0.000 0.868 160 R HN 0.864 nan 8.270 nan 0.000 0.453 161 I N -2.405 118.198 120.570 0.055 0.000 2.614 161 I HA -0.192 3.972 4.170 -0.010 0.000 0.258 161 I C 0.871 177.073 176.117 0.141 0.000 1.189 161 I CA 1.319 62.684 61.300 0.107 0.000 1.462 161 I CB -0.289 37.649 38.000 -0.103 0.000 1.092 161 I HN -0.010 nan 8.210 nan 0.000 0.442 162 Y N 1.684 122.124 120.300 0.233 0.000 2.578 162 Y HA 0.177 4.721 4.550 -0.010 0.000 0.297 162 Y C 2.191 178.182 175.900 0.152 0.000 1.176 162 Y CA 0.147 58.349 58.100 0.170 0.000 1.315 162 Y CB -0.645 37.883 38.460 0.113 0.000 1.031 162 Y HN 0.177 nan 8.280 nan 0.000 0.524 163 R N -1.212 119.440 120.500 0.254 0.000 2.290 163 R HA 0.135 4.469 4.340 -0.010 0.000 0.197 163 R C -0.300 176.010 176.300 0.018 0.000 0.913 163 R CA -0.190 55.973 56.100 0.106 0.000 1.040 163 R CB 0.064 30.379 30.300 0.025 0.000 0.992 163 R HN 0.111 nan 8.270 nan 0.000 0.500 164 F N 3.169 123.119 119.950 -0.002 0.000 2.518 164 F HA 0.122 4.643 4.527 -0.010 0.000 0.359 164 F C -1.257 174.533 175.800 -0.016 0.000 1.118 164 F CA -1.838 56.126 58.000 -0.061 0.000 1.287 164 F CB 0.247 39.148 39.000 -0.165 0.000 1.132 164 F HN -0.078 nan 8.300 nan 0.000 0.587 165 P HA 0.211 nan 4.420 nan 0.000 0.281 165 P C -0.389 176.997 177.300 0.144 0.000 1.249 165 P CA -0.391 62.775 63.100 0.110 0.000 0.810 165 P CB 1.542 33.277 31.700 0.058 0.000 1.008 166 A N 1.935 124.847 122.820 0.152 0.000 2.067 166 A HA 0.141 4.455 4.320 -0.010 0.000 0.217 166 A C 0.408 178.140 177.584 0.246 0.000 1.156 166 A CA 0.931 53.077 52.037 0.181 0.000 0.683 166 A CB -0.561 18.519 19.000 0.133 0.000 0.808 166 A HN 0.560 nan 8.150 nan 0.000 0.455 167 F N -1.100 118.855 119.950 0.010 0.000 2.665 167 F HA 0.482 5.003 4.527 -0.011 0.000 0.308 167 F C -0.384 175.408 175.800 -0.013 0.000 1.112 167 F CA -0.140 57.844 58.000 -0.027 0.000 0.972 167 F CB 1.321 40.286 39.000 -0.058 0.000 1.295 167 F HN 0.055 nan 8.300 nan 0.000 0.440 168 T N 0.712 114.851 114.554 -0.691 0.000 2.887 168 T HA 0.679 5.023 4.350 -0.010 0.000 0.292 168 T C 0.492 174.816 174.700 -0.627 0.000 1.087 168 T CA -0.240 61.578 62.100 -0.469 0.000 1.009 168 T CB 1.540 70.246 68.868 -0.271 0.000 1.203 168 T HN 0.998 nan 8.240 nan 0.000 0.518 169 A N -0.076 122.552 122.820 -0.318 0.000 2.178 169 A HA 0.055 4.369 4.320 -0.010 0.000 0.218 169 A C 1.523 178.970 177.584 -0.228 0.000 1.157 169 A CA 0.852 52.749 52.037 -0.232 0.000 0.689 169 A CB -0.644 18.284 19.000 -0.121 0.000 0.787 169 A HN 0.787 nan 8.150 nan 0.000 0.465 170 Q N -0.470 119.176 119.800 -0.257 0.000 2.404 170 Q HA 0.389 4.723 4.340 -0.010 0.000 0.368 170 Q C 0.862 176.714 176.000 -0.246 0.000 0.939 170 Q CA 0.106 55.791 55.803 -0.196 0.000 1.099 170 Q CB 0.205 28.863 28.738 -0.132 0.000 1.284 170 Q HN 0.715 nan 8.270 nan 0.000 0.421 171 G N 2.494 111.046 108.800 -0.413 0.000 2.528 171 G HA2 -0.351 3.603 3.960 -0.010 0.000 0.262 171 G HA3 -0.351 3.603 3.960 -0.010 0.000 0.262 171 G C -0.151 174.558 174.900 -0.319 0.000 1.200 171 G CA 0.010 44.909 45.100 -0.336 0.000 0.951 171 G HN 0.615 nan 8.290 nan 0.000 0.566 172 E N 0.491 120.669 120.200 -0.036 0.000 2.442 172 E HA 0.443 4.787 4.350 -0.010 0.000 0.262 172 E C 0.841 177.488 176.600 0.079 0.000 1.004 172 E CA 0.189 56.624 56.400 0.059 0.000 0.928 172 E CB 0.712 30.508 29.700 0.161 0.000 0.937 172 E HN 1.088 nan 8.360 nan 0.000 0.446 173 S N 3.206 119.038 115.700 0.219 0.000 2.681 173 S HA 0.164 4.628 4.470 -0.010 0.000 0.270 173 S C 1.111 175.816 174.600 0.174 0.000 1.209 173 S CA -0.858 57.439 58.200 0.161 0.000 0.988 173 S CB 0.748 64.053 63.200 0.175 0.000 1.006 173 S HN 0.667 nan 8.310 nan 0.000 0.558 174 L N 0.171 121.420 121.223 0.044 0.000 2.056 174 L HA 0.002 4.336 4.340 -0.010 0.000 0.207 174 L C 1.611 178.448 176.870 -0.055 0.000 1.078 174 L CA 1.203 56.030 54.840 -0.022 0.000 0.749 174 L CB -0.332 41.698 42.059 -0.048 0.000 0.901 174 L HN 0.800 nan 8.230 nan 0.000 0.433 175 V N -4.815 114.925 119.914 -0.290 0.000 2.991 175 V HA 0.036 4.150 4.120 -0.010 0.000 0.355 175 V C 1.385 177.063 176.094 -0.693 0.000 1.384 175 V CA -0.786 60.979 62.300 -0.891 0.000 1.171 175 V CB -0.498 30.224 31.823 -1.836 0.000 1.190 175 V HN 0.507 nan 8.190 nan 0.000 0.540 176 W N 1.878 123.049 121.300 -0.215 0.000 2.364 176 W HA -0.200 4.454 4.660 -0.011 0.000 0.281 176 W C 1.915 178.379 176.519 -0.092 0.000 1.219 176 W CA 1.599 58.886 57.345 -0.096 0.000 1.220 176 W CB -1.398 28.073 29.460 0.018 0.000 1.127 176 W HN 0.728 nan 8.180 nan 0.000 0.556 177 H N -0.822 117.735 119.070 -0.855 0.000 2.518 177 H HA -0.173 4.378 4.556 -0.009 0.000 0.289 177 H C 1.711 176.649 175.328 -0.649 0.000 1.051 177 H CA 1.106 56.514 56.048 -1.067 0.000 1.280 177 H CB -1.411 27.494 29.762 -1.429 0.000 1.380 177 H HN -0.005 nan 8.280 nan 0.000 0.566 178 F N 2.224 121.683 119.950 -0.818 0.000 2.095 178 F HA -0.171 4.349 4.527 -0.011 0.000 0.298 178 F C 2.838 178.584 175.800 -0.091 0.000 1.104 178 F CA 1.098 58.908 58.000 -0.316 0.000 1.232 178 F CB -0.960 37.944 39.000 -0.159 0.000 0.987 178 F HN 0.178 nan 8.300 nan 0.000 0.475 179 S N -0.190 115.617 115.700 0.179 0.000 2.368 179 S HA -0.154 4.310 4.470 -0.010 0.000 0.224 179 S C 1.923 176.657 174.600 0.223 0.000 1.029 179 S CA 0.755 59.075 58.200 0.200 0.000 0.988 179 S CB -0.631 62.695 63.200 0.211 0.000 0.838 179 S HN 0.294 nan 8.310 nan 0.000 0.462 180 F N 2.200 122.161 119.950 0.018 0.000 2.095 180 F HA -0.090 4.430 4.527 -0.011 0.000 0.298 180 F C 1.654 177.456 175.800 0.004 0.000 1.104 180 F CA 1.091 59.106 58.000 0.024 0.000 1.232 180 F CB -0.785 38.231 39.000 0.027 0.000 0.987 180 F HN 0.156 nan 8.300 nan 0.000 0.475 181 F N 0.430 120.163 119.950 -0.363 0.000 2.259 181 F HA 0.106 4.627 4.527 -0.010 0.000 0.298 181 F C 2.597 178.257 175.800 -0.233 0.000 1.088 181 F CA 0.663 58.275 58.000 -0.647 0.000 1.358 181 F CB -1.892 36.681 39.000 -0.711 0.000 1.040 181 F HN 0.086 nan 8.300 nan 0.000 0.505 182 A N -0.099 122.809 122.820 0.147 0.000 2.169 182 A HA 0.417 4.731 4.320 -0.010 0.000 0.212 182 A C 1.532 179.172 177.584 0.093 0.000 1.153 182 A CA 0.478 52.605 52.037 0.149 0.000 0.756 182 A CB -0.990 18.111 19.000 0.169 0.000 0.813 182 A HN 0.127 nan 8.150 nan 0.000 0.471 183 A N 1.337 124.207 122.820 0.082 0.000 2.520 183 A HA 0.397 4.711 4.320 -0.010 0.000 0.235 183 A C 0.317 177.929 177.584 0.047 0.000 1.065 183 A CA 0.181 52.266 52.037 0.080 0.000 0.764 183 A CB -0.059 19.015 19.000 0.123 0.000 1.002 183 A HN 0.604 nan 8.150 nan 0.000 0.502 184 D N -0.104 120.325 120.400 0.048 0.000 2.440 184 D HA 0.338 4.972 4.640 -0.010 0.000 0.269 184 D C -0.120 176.198 176.300 0.030 0.000 1.249 184 D CA 0.139 54.160 54.000 0.035 0.000 1.055 184 D CB 0.080 40.901 40.800 0.035 0.000 1.104 184 D HN 0.502 nan 8.370 nan 0.000 0.561 185 D N -1.985 118.430 120.400 0.025 0.000 3.076 185 D HA -0.193 4.441 4.640 -0.010 0.000 0.218 185 D C -0.394 175.917 176.300 0.017 0.000 1.156 185 D CA 0.755 54.769 54.000 0.023 0.000 0.921 185 D CB -0.552 40.265 40.800 0.028 0.000 1.113 185 D HN 0.457 nan 8.370 nan 0.000 0.418 186 R N -1.458 119.048 120.500 0.010 0.000 3.405 186 R HA -0.236 4.098 4.340 -0.010 0.000 0.258 186 R C 1.483 177.771 176.300 -0.019 0.000 1.030 186 R CA 0.901 57.000 56.100 -0.002 0.000 0.691 186 R CB -2.157 28.149 30.300 0.010 0.000 1.093 186 R HN 0.447 nan 8.270 nan 0.000 0.448 187 L N 0.194 121.407 121.223 -0.017 0.000 1.990 187 L HA -0.173 4.161 4.340 -0.010 0.000 0.213 187 L C 2.306 179.148 176.870 -0.046 0.000 1.072 187 L CA 2.729 57.583 54.840 0.023 0.000 0.755 187 L CB -0.530 41.590 42.059 0.101 0.000 0.889 187 L HN 0.404 nan 8.230 nan 0.000 0.432 188 A N -0.873 121.746 122.820 -0.335 0.000 1.877 188 A HA -0.217 4.097 4.320 -0.010 0.000 0.216 188 A C 2.104 179.452 177.584 -0.392 0.000 1.186 188 A CA 1.768 53.314 52.037 -0.819 0.000 0.620 188 A CB -0.721 17.144 19.000 -1.892 0.000 0.822 188 A HN 0.567 nan 8.150 nan 0.000 0.443 189 E N -0.465 119.666 120.200 -0.115 0.000 2.077 189 E HA -0.107 4.237 4.350 -0.010 0.000 0.193 189 E C 2.060 178.664 176.600 0.007 0.000 0.989 189 E CA 1.786 58.225 56.400 0.065 0.000 0.800 189 E CB -0.510 29.235 29.700 0.075 0.000 0.746 189 E HN 0.590 nan 8.360 nan 0.000 0.452 190 T N 0.779 115.332 114.554 -0.002 0.000 2.788 190 T HA -0.067 4.277 4.350 -0.010 0.000 0.268 190 T C 1.775 176.495 174.700 0.033 0.000 1.044 190 T CA 0.825 62.935 62.100 0.016 0.000 1.139 190 T CB -0.118 68.763 68.868 0.022 0.000 0.867 190 T HN 0.080 nan 8.240 nan 0.000 0.454 191 L N -0.181 121.075 121.223 0.054 0.000 2.179 191 L HA 0.165 4.499 4.340 -0.010 0.000 0.208 191 L C 2.216 179.143 176.870 0.094 0.000 1.096 191 L CA 1.013 55.914 54.840 0.101 0.000 0.779 191 L CB -0.332 41.851 42.059 0.207 0.000 0.922 191 L HN 0.263 nan 8.230 nan 0.000 0.443 192 I N -0.246 120.350 120.570 0.042 0.000 3.035 192 I HA 0.032 4.196 4.170 -0.010 0.000 0.271 192 I C 1.402 177.541 176.117 0.038 0.000 1.190 192 I CA -0.246 61.080 61.300 0.042 0.000 1.472 192 I CB -0.005 37.947 38.000 -0.081 0.000 1.116 192 I HN 0.037 nan 8.210 nan 0.000 0.443 193 A N 1.033 123.855 122.820 0.003 0.000 2.546 193 A HA 0.349 4.663 4.320 -0.010 0.000 0.243 193 A C 1.456 179.044 177.584 0.008 0.000 1.063 193 A CA 0.831 52.855 52.037 -0.022 0.000 0.757 193 A CB -0.487 18.496 19.000 -0.028 0.000 0.991 193 A HN 0.714 nan 8.150 nan 0.000 0.503 194 G N 1.793 110.594 108.800 0.002 0.000 2.225 194 G HA2 -0.270 3.684 3.960 -0.010 0.000 0.254 194 G HA3 -0.270 3.684 3.960 -0.010 0.000 0.254 194 G C 0.467 175.405 174.900 0.063 0.000 0.988 194 G CA 0.856 45.969 45.100 0.022 0.000 0.625 194 G HN 0.894 nan 8.290 nan 0.000 0.527 195 K N -0.068 120.399 120.400 0.111 0.000 2.706 195 K HA 0.389 4.703 4.320 -0.010 0.000 0.203 195 K C 1.133 177.935 176.600 0.336 0.000 1.102 195 K CA 0.124 56.542 56.287 0.219 0.000 1.058 195 K CB 0.713 33.356 32.500 0.237 0.000 0.779 195 K HN 0.248 nan 8.250 nan 0.000 0.483 196 E N 0.699 121.032 120.200 0.223 0.000 2.106 196 E HA -0.182 4.162 4.350 -0.010 0.000 0.192 196 E C 1.815 178.686 176.600 0.452 0.000 0.984 196 E CA 0.980 57.549 56.400 0.281 0.000 0.806 196 E CB 0.071 29.747 29.700 -0.039 0.000 0.750 196 E HN 0.088 nan 8.360 nan 0.000 0.458 197 R N 0.303 120.993 120.500 0.316 0.000 2.075 197 R HA -0.079 4.255 4.340 -0.010 0.000 0.232 197 R C 1.923 178.383 176.300 0.267 0.000 1.126 197 R CA 1.118 57.373 56.100 0.257 0.000 0.963 197 R CB -0.810 29.598 30.300 0.179 0.000 0.858 197 R HN 0.284 nan 8.270 nan 0.000 0.435 198 F N 0.022 120.091 119.950 0.198 0.000 2.102 198 F HA -0.128 4.392 4.527 -0.012 0.000 0.298 198 F C 1.823 177.787 175.800 0.274 0.000 1.105 198 F CA 1.685 59.806 58.000 0.201 0.000 1.239 198 F CB -0.693 38.420 39.000 0.188 0.000 0.991 198 F HN 0.114 nan 8.300 nan 0.000 0.474 199 F N 0.390 120.445 119.950 0.175 0.000 2.134 199 F HA -0.142 4.378 4.527 -0.011 0.000 0.299 199 F C 1.994 177.880 175.800 0.143 0.000 1.097 199 F CA 1.577 59.661 58.000 0.140 0.000 1.264 199 F CB -0.756 38.486 39.000 0.403 0.000 1.001 199 F HN 0.082 nan 8.300 nan 0.000 0.479 200 L N 0.821 122.102 121.223 0.098 0.000 2.083 200 L HA -0.163 4.171 4.340 -0.010 0.000 0.209 200 L C 2.386 179.103 176.870 -0.254 0.000 1.083 200 L CA 2.103 56.846 54.840 -0.162 0.000 0.752 200 L CB -1.004 40.917 42.059 -0.229 0.000 0.899 200 L HN 0.370 nan 8.230 nan 0.000 0.433 201 E N -1.645 118.444 120.200 -0.185 0.000 2.077 201 E HA -0.333 4.011 4.350 -0.010 0.000 0.193 201 E C 2.190 178.639 176.600 -0.252 0.000 0.989 201 E CA 1.422 57.699 56.400 -0.205 0.000 0.800 201 E CB -0.178 29.461 29.700 -0.101 0.000 0.746 201 E HN 0.717 nan 8.360 nan 0.000 0.452 202 H N -0.811 118.028 119.070 -0.384 0.000 2.326 202 H HA -0.145 4.404 4.556 -0.011 0.000 0.301 202 H C 1.789 176.962 175.328 -0.259 0.000 1.081 202 H CA 2.063 57.908 56.048 -0.339 0.000 1.334 202 H CB -0.397 29.104 29.762 -0.435 0.000 1.385 202 H HN 0.267 nan 8.280 nan 0.000 0.504 203 F N 0.438 120.112 119.950 -0.461 0.000 2.095 203 F HA -0.166 4.355 4.527 -0.011 0.000 0.298 203 F C 2.174 177.904 175.800 -0.118 0.000 1.104 203 F CA 1.763 59.568 58.000 -0.324 0.000 1.232 203 F CB -0.331 38.388 39.000 -0.468 0.000 0.987 203 F HN 0.195 nan 8.300 nan 0.000 0.475 204 I N 0.168 120.619 120.570 -0.199 0.000 2.163 204 I HA -0.305 3.859 4.170 -0.010 0.000 0.240 204 I C 2.324 178.233 176.117 -0.346 0.000 1.081 204 I CA 1.518 62.511 61.300 -0.511 0.000 1.353 204 I CB -0.511 36.708 38.000 -1.302 0.000 1.054 204 I HN 0.083 nan 8.210 nan 0.000 0.407 205 K N 0.649 120.823 120.400 -0.377 0.000 2.097 205 K HA -0.142 4.172 4.320 -0.010 0.000 0.206 205 K C 2.198 178.677 176.600 -0.201 0.000 1.049 205 K CA 1.779 57.929 56.287 -0.229 0.000 0.933 205 K CB -0.217 32.169 32.500 -0.189 0.000 0.717 205 K HN 0.387 nan 8.250 nan 0.000 0.442 206 S N 0.129 115.611 115.700 -0.365 0.000 2.447 206 S HA -0.131 4.333 4.470 -0.010 0.000 0.233 206 S C 1.214 175.551 174.600 -0.439 0.000 1.006 206 S CA 0.958 58.898 58.200 -0.434 0.000 0.957 206 S CB -0.302 62.516 63.200 -0.636 0.000 0.773 206 S HN 0.382 nan 8.310 nan 0.000 0.507 207 H N 0.978 119.922 119.070 -0.208 0.000 2.520 207 H HA 0.680 5.230 4.556 -0.011 0.000 0.284 207 H C 0.545 175.917 175.328 0.073 0.000 1.037 207 H CA 0.300 56.258 56.048 -0.150 0.000 1.168 207 H CB 0.455 29.996 29.762 -0.367 0.000 1.497 207 H HN 0.565 nan 8.280 nan 0.000 0.547 208 A N -0.616 122.340 122.820 0.226 0.000 2.337 208 A HA 0.548 4.862 4.320 -0.010 0.000 0.331 208 A C 0.621 178.290 177.584 0.141 0.000 1.137 208 A CA -0.491 51.730 52.037 0.307 0.000 0.807 208 A CB 1.439 20.666 19.000 0.379 0.000 1.250 208 A HN 0.243 nan 8.150 nan 0.000 0.468 209 S N 0.150 115.934 115.700 0.140 0.000 2.510 209 S HA 0.022 4.486 4.470 -0.010 0.000 0.230 209 S C 0.980 175.629 174.600 0.081 0.000 1.066 209 S CA 0.350 58.597 58.200 0.078 0.000 0.941 209 S CB -0.127 63.107 63.200 0.057 0.000 0.829 209 S HN 0.755 nan 8.310 nan 0.000 0.530 210 N N 2.657 121.420 118.700 0.105 0.000 3.034 210 N HA 0.099 4.833 4.740 -0.010 0.000 0.265 210 N C 0.897 176.479 175.510 0.119 0.000 1.166 210 N CA 0.111 53.207 53.050 0.077 0.000 1.081 210 N CB 0.432 38.945 38.487 0.044 0.000 1.378 210 N HN 0.352 nan 8.380 nan 0.000 0.520 211 T N -0.940 113.686 114.554 0.119 0.000 2.995 211 T HA -0.168 4.175 4.350 -0.010 0.000 0.269 211 T C 1.229 176.016 174.700 0.145 0.000 1.091 211 T CA 1.072 63.275 62.100 0.172 0.000 1.128 211 T CB -0.193 68.729 68.868 0.091 0.000 0.891 211 T HN 0.636 nan 8.240 nan 0.000 0.492 212 E N 2.100 122.333 120.200 0.056 0.000 2.418 212 E HA -0.052 4.292 4.350 -0.010 0.000 0.197 212 E C 2.112 178.686 176.600 -0.043 0.000 1.026 212 E CA 0.940 57.351 56.400 0.018 0.000 0.862 212 E CB -0.604 29.099 29.700 0.004 0.000 0.799 212 E HN 0.589 nan 8.360 nan 0.000 0.518 213 V N -1.392 118.442 119.914 -0.132 0.000 2.913 213 V HA -0.041 4.073 4.120 -0.010 0.000 0.260 213 V C 0.692 176.512 176.094 -0.457 0.000 1.098 213 V CA 0.662 62.774 62.300 -0.313 0.000 1.121 213 V CB -1.073 30.480 31.823 -0.451 0.000 0.714 213 V HN 0.069 nan 8.190 nan 0.000 0.487 214 F N 3.375 123.293 119.950 -0.054 0.000 2.605 214 F HA 0.488 5.008 4.527 -0.012 0.000 0.352 214 F C 1.311 177.084 175.800 -0.045 0.000 1.236 214 F CA -0.269 57.688 58.000 -0.072 0.000 1.267 214 F CB -0.478 38.434 39.000 -0.147 0.000 1.632 214 F HN 0.230 nan 8.300 nan 0.000 0.639 215 S N -0.041 115.688 115.700 0.049 0.000 2.589 215 S HA 0.072 4.535 4.470 -0.010 0.000 0.265 215 S C 1.363 175.998 174.600 0.058 0.000 1.342 215 S CA -0.782 57.440 58.200 0.037 0.000 1.005 215 S CB 1.014 64.217 63.200 0.004 0.000 0.909 215 S HN 0.491 nan 8.310 nan 0.000 0.555 216 E N 1.209 121.433 120.200 0.040 0.000 2.118 216 E HA -0.200 4.144 4.350 -0.010 0.000 0.195 216 E C 2.091 178.704 176.600 0.023 0.000 0.992 216 E CA 1.215 57.636 56.400 0.036 0.000 0.804 216 E CB -0.378 29.340 29.700 0.030 0.000 0.741 216 E HN 0.806 nan 8.360 nan 0.000 0.458 217 R N 0.642 121.147 120.500 0.008 0.000 2.073 217 R HA -0.145 4.189 4.340 -0.010 0.000 0.234 217 R C 2.447 178.733 176.300 -0.023 0.000 1.134 217 R CA 1.144 57.234 56.100 -0.016 0.000 0.952 217 R CB -0.299 29.988 30.300 -0.022 0.000 0.850 217 R HN 0.137 nan 8.270 nan 0.000 0.433 218 L N 1.118 122.348 121.223 0.012 0.000 2.056 218 L HA -0.065 4.269 4.340 -0.010 0.000 0.207 218 L C 2.057 178.980 176.870 0.088 0.000 1.078 218 L CA 1.514 56.374 54.840 0.034 0.000 0.749 218 L CB -0.349 41.765 42.059 0.092 0.000 0.901 218 L HN 0.240 nan 8.230 nan 0.000 0.433 219 L N -0.604 120.693 121.223 0.123 0.000 2.083 219 L HA -0.219 4.115 4.340 -0.010 0.000 0.209 219 L C 2.213 179.119 176.870 0.059 0.000 1.083 219 L CA 1.210 56.115 54.840 0.109 0.000 0.752 219 L CB -0.849 41.245 42.059 0.059 0.000 0.899 219 L HN 0.273 nan 8.230 nan 0.000 0.433 220 D N 0.131 120.539 120.400 0.015 0.000 2.123 220 D HA -0.165 4.469 4.640 -0.010 0.000 0.196 220 D C 2.389 178.644 176.300 -0.075 0.000 0.992 220 D CA 1.187 55.176 54.000 -0.018 0.000 0.833 220 D CB -0.172 40.605 40.800 -0.040 0.000 0.954 220 D HN 0.252 nan 8.370 nan 0.000 0.455 221 L N -0.394 120.739 121.223 -0.150 0.000 2.017 221 L HA -0.219 4.115 4.340 -0.010 0.000 0.208 221 L C 2.463 179.201 176.870 -0.219 0.000 1.073 221 L CA 1.116 55.756 54.840 -0.333 0.000 0.745 221 L CB -0.462 41.319 42.059 -0.463 0.000 0.894 221 L HN 0.073 nan 8.230 nan 0.000 0.432 222 Y N -0.304 120.028 120.300 0.053 0.000 2.200 222 Y HA -0.166 4.380 4.550 -0.007 0.000 0.290 222 Y C 2.595 178.499 175.900 0.008 0.000 1.137 222 Y CA 0.921 59.062 58.100 0.069 0.000 1.163 222 Y CB -0.840 37.566 38.460 -0.091 0.000 0.988 222 Y HN 0.117 nan 8.280 nan 0.000 0.518 223 A N 0.972 123.889 122.820 0.160 0.000 1.902 223 A HA -0.208 4.106 4.320 -0.010 0.000 0.217 223 A C 2.333 180.053 177.584 0.227 0.000 1.181 223 A CA 1.821 54.011 52.037 0.255 0.000 0.623 223 A CB -0.660 18.460 19.000 0.200 0.000 0.818 223 A HN 0.556 nan 8.150 nan 0.000 0.443 224 R N -0.761 119.775 120.500 0.060 0.000 2.152 224 R HA -0.053 4.281 4.340 -0.010 0.000 0.232 224 R C 2.200 178.489 176.300 -0.020 0.000 1.117 224 R CA 1.709 57.799 56.100 -0.017 0.000 0.981 224 R CB -0.686 29.554 30.300 -0.100 0.000 0.870 224 R HN 0.381 nan 8.270 nan 0.000 0.451 225 S N 1.196 116.912 115.700 0.026 0.000 2.345 225 S HA -0.187 4.277 4.470 -0.010 0.000 0.219 225 S C 1.861 176.519 174.600 0.097 0.000 1.031 225 S CA 0.919 59.158 58.200 0.065 0.000 0.984 225 S CB -0.405 62.926 63.200 0.220 0.000 0.874 225 S HN 0.705 nan 8.310 nan 0.000 0.451 226 Y N 0.360 120.628 120.300 -0.055 0.000 2.583 226 Y HA 0.456 4.999 4.550 -0.012 0.000 0.293 226 Y C 1.882 177.697 175.900 -0.142 0.000 1.157 226 Y CA 0.459 58.485 58.100 -0.123 0.000 1.315 226 Y CB -0.362 37.986 38.460 -0.185 0.000 1.021 226 Y HN 0.280 nan 8.280 nan 0.000 0.536 227 A N 1.223 123.882 122.820 -0.268 0.000 2.167 227 A HA 0.033 4.347 4.320 -0.010 0.000 0.214 227 A C 1.035 178.470 177.584 -0.249 0.000 1.151 227 A CA -0.136 51.700 52.037 -0.335 0.000 0.735 227 A CB -0.372 18.529 19.000 -0.165 0.000 0.802 227 A HN 0.412 nan 8.150 nan 0.000 0.467 228 K N 0.563 120.826 120.400 -0.229 0.000 2.472 228 K HA 0.067 4.381 4.320 -0.010 0.000 0.280 228 K C -1.931 174.482 176.600 -0.313 0.000 1.028 228 K CA -1.004 55.124 56.287 -0.265 0.000 1.045 228 K CB 0.391 32.669 32.500 -0.370 0.000 0.902 228 K HN 0.035 nan 8.250 nan 0.000 0.478 229 P HA -0.230 nan 4.420 nan 0.000 0.216 229 P C 1.054 178.282 177.300 -0.120 0.000 1.150 229 P CA 1.348 64.364 63.100 -0.140 0.000 0.843 229 P CB -0.048 31.619 31.700 -0.053 0.000 0.787 230 H N -2.254 116.792 119.070 -0.039 0.000 2.457 230 H HA 0.119 4.669 4.556 -0.010 0.000 0.294 230 H C 1.294 176.613 175.328 -0.014 0.000 1.064 230 H CA 1.211 57.251 56.048 -0.014 0.000 1.330 230 H CB -0.633 29.138 29.762 0.016 0.000 1.395 230 H HN 0.025 nan 8.280 nan 0.000 0.541 231 S N 0.891 116.349 115.700 -0.403 0.000 2.406 231 S HA -0.028 4.436 4.470 -0.010 0.000 0.224 231 S C 2.171 176.644 174.600 -0.212 0.000 1.030 231 S CA 0.523 58.609 58.200 -0.190 0.000 0.958 231 S CB -0.154 62.912 63.200 -0.223 0.000 0.811 231 S HN 0.217 nan 8.310 nan 0.000 0.489 232 L N 3.232 124.251 121.223 -0.340 0.000 2.017 232 L HA -0.071 4.263 4.340 -0.010 0.000 0.208 232 L C 2.049 178.575 176.870 -0.573 0.000 1.073 232 L CA 1.716 56.239 54.840 -0.527 0.000 0.745 232 L CB -0.832 40.951 42.059 -0.460 0.000 0.894 232 L HN 0.331 nan 8.230 nan 0.000 0.432 233 N N -0.368 118.164 118.700 -0.280 0.000 2.084 233 N HA -0.222 4.512 4.740 -0.010 0.000 0.190 233 N C 1.811 177.181 175.510 -0.233 0.000 1.030 233 N CA 1.531 54.472 53.050 -0.182 0.000 0.849 233 N CB -0.031 38.418 38.487 -0.063 0.000 1.012 233 N HN 0.468 nan 8.380 nan 0.000 0.423 234 A N 0.683 123.423 122.820 -0.134 0.000 1.908 234 A HA -0.130 4.184 4.320 -0.010 0.000 0.218 234 A C 2.499 180.038 177.584 -0.075 0.000 1.181 234 A CA 1.960 53.934 52.037 -0.104 0.000 0.627 234 A CB -0.891 18.271 19.000 0.270 0.000 0.818 234 A HN 0.454 nan 8.150 nan 0.000 0.445 235 S N -0.567 115.095 115.700 -0.064 0.000 2.365 235 S HA -0.165 4.299 4.470 -0.010 0.000 0.225 235 S C 1.528 176.215 174.600 0.146 0.000 1.039 235 S CA 1.824 60.070 58.200 0.076 0.000 1.033 235 S CB -0.521 62.543 63.200 -0.227 0.000 0.887 235 S HN 0.577 nan 8.310 nan 0.000 0.447 236 F N 1.531 121.473 119.950 -0.014 0.000 2.367 236 F HA 0.155 4.676 4.527 -0.010 0.000 0.298 236 F C 2.310 178.115 175.800 0.008 0.000 1.094 236 F CA -0.060 57.907 58.000 -0.055 0.000 1.409 236 F CB -0.805 38.034 39.000 -0.268 0.000 1.064 236 F HN 0.099 nan 8.300 nan 0.000 0.528 237 E N -0.346 119.768 120.200 -0.143 0.000 2.204 237 E HA -0.214 4.130 4.350 -0.010 0.000 0.195 237 E C 2.067 178.492 176.600 -0.291 0.000 0.990 237 E CA 1.124 57.241 56.400 -0.472 0.000 0.821 237 E CB -0.633 28.214 29.700 -1.420 0.000 0.750 237 E HN 0.446 nan 8.360 nan 0.000 0.477 238 Y N -0.319 119.963 120.300 -0.030 0.000 2.224 238 Y HA -0.216 4.328 4.550 -0.010 0.000 0.289 238 Y C 2.066 177.975 175.900 0.015 0.000 1.146 238 Y CA 1.258 59.404 58.100 0.077 0.000 1.182 238 Y CB -0.588 37.882 38.460 0.017 0.000 0.983 238 Y HN 0.152 nan 8.280 nan 0.000 0.524 239 Y N -1.051 119.437 120.300 0.314 0.000 2.337 239 Y HA -0.070 4.474 4.550 -0.010 0.000 0.293 239 Y C 2.244 178.199 175.900 0.092 0.000 1.123 239 Y CA 0.723 58.950 58.100 0.211 0.000 1.201 239 Y CB -0.303 38.313 38.460 0.260 0.000 1.011 239 Y HN -0.114 nan 8.280 nan 0.000 0.545 240 R N -0.083 120.543 120.500 0.211 0.000 2.237 240 R HA -0.029 4.305 4.340 -0.010 0.000 0.219 240 R C 1.929 178.272 176.300 0.072 0.000 1.080 240 R CA 0.924 57.090 56.100 0.110 0.000 0.995 240 R CB -0.207 30.132 30.300 0.066 0.000 0.875 240 R HN 0.249 nan 8.270 nan 0.000 0.462 241 A N 0.305 123.167 122.820 0.071 0.000 2.308 241 A HA 0.059 4.373 4.320 -0.010 0.000 0.217 241 A C 1.709 179.294 177.584 0.001 0.000 1.216 241 A CA -0.124 51.951 52.037 0.064 0.000 0.864 241 A CB 0.030 19.102 19.000 0.120 0.000 0.902 241 A HN 0.170 nan 8.150 nan 0.000 0.499 242 L N 0.816 121.998 121.223 -0.068 0.000 2.012 242 L HA -0.185 4.149 4.340 -0.010 0.000 0.210 242 L C 1.718 178.480 176.870 -0.180 0.000 1.073 242 L CA 2.421 57.097 54.840 -0.273 0.000 0.748 242 L CB -0.937 40.858 42.059 -0.439 0.000 0.891 242 L HN 0.506 nan 8.230 nan 0.000 0.431 243 N N -0.936 117.738 118.700 -0.044 0.000 2.166 243 N HA -0.230 4.504 4.740 -0.010 0.000 0.186 243 N C 1.756 177.281 175.510 0.025 0.000 1.019 243 N CA 1.141 54.214 53.050 0.038 0.000 0.856 243 N CB -0.121 38.418 38.487 0.086 0.000 0.993 243 N HN 0.523 nan 8.380 nan 0.000 0.426 244 E N 0.671 120.881 120.200 0.016 0.000 2.077 244 E HA -0.152 4.191 4.350 -0.010 0.000 0.193 244 E C 1.515 178.124 176.600 0.014 0.000 0.989 244 E CA 1.111 57.527 56.400 0.027 0.000 0.800 244 E CB 0.126 29.850 29.700 0.040 0.000 0.746 244 E HN 0.219 nan 8.360 nan 0.000 0.452 245 S N 0.024 115.709 115.700 -0.025 0.000 2.368 245 S HA -0.144 4.320 4.470 -0.010 0.000 0.225 245 S C 2.037 176.605 174.600 -0.053 0.000 1.030 245 S CA 1.140 59.313 58.200 -0.044 0.000 0.999 245 S CB -0.203 62.918 63.200 -0.131 0.000 0.844 245 S HN 0.160 nan 8.310 nan 0.000 0.459 246 V N 2.185 122.045 119.914 -0.089 0.000 2.287 246 V HA -0.224 3.890 4.120 -0.010 0.000 0.248 246 V C 2.487 178.601 176.094 0.034 0.000 1.053 246 V CA 1.770 64.041 62.300 -0.048 0.000 1.027 246 V CB -0.627 31.183 31.823 -0.021 0.000 0.646 246 V HN 0.407 nan 8.190 nan 0.000 0.447 247 R N -0.504 120.025 120.500 0.049 0.000 2.081 247 R HA -0.179 4.155 4.340 -0.010 0.000 0.235 247 R C 2.419 178.756 176.300 0.061 0.000 1.131 247 R CA 1.560 57.696 56.100 0.060 0.000 0.960 247 R CB -0.351 29.982 30.300 0.054 0.000 0.856 247 R HN 0.617 nan 8.270 nan 0.000 0.436 248 Q N 0.350 120.185 119.800 0.059 0.000 2.061 248 Q HA -0.136 4.198 4.340 -0.010 0.000 0.204 248 Q C 1.739 177.805 176.000 0.110 0.000 0.984 248 Q CA 1.399 57.246 55.803 0.074 0.000 0.846 248 Q CB -0.111 28.671 28.738 0.073 0.000 0.902 248 Q HN 0.303 nan 8.270 nan 0.000 0.421 249 N N 0.436 119.216 118.700 0.134 0.000 2.309 249 N HA -0.090 4.644 4.740 -0.010 0.000 0.182 249 N C 1.486 177.112 175.510 0.192 0.000 1.018 249 N CA 1.100 54.286 53.050 0.227 0.000 0.876 249 N CB -0.308 38.294 38.487 0.193 0.000 0.972 249 N HN 0.251 nan 8.380 nan 0.000 0.434 250 A N 1.228 124.120 122.820 0.120 0.000 1.978 250 A HA -0.145 4.169 4.320 -0.010 0.000 0.220 250 A C 2.054 179.686 177.584 0.080 0.000 1.170 250 A CA 1.260 53.351 52.037 0.090 0.000 0.636 250 A CB -0.144 18.899 19.000 0.072 0.000 0.810 250 A HN 0.118 nan 8.150 nan 0.000 0.448 251 E N 0.082 120.332 120.200 0.084 0.000 2.033 251 E HA -0.033 4.311 4.350 -0.010 0.000 0.189 251 E C 2.091 178.740 176.600 0.082 0.000 0.979 251 E CA 0.837 57.277 56.400 0.067 0.000 0.802 251 E CB -0.599 29.133 29.700 0.054 0.000 0.763 251 E HN 0.654 nan 8.360 nan 0.000 0.449 252 L N 0.794 122.089 121.223 0.119 0.000 2.127 252 L HA -0.108 4.226 4.340 -0.010 0.000 0.211 252 L C 2.236 179.214 176.870 0.180 0.000 1.089 252 L CA 1.089 56.004 54.840 0.125 0.000 0.757 252 L CB -0.494 41.644 42.059 0.131 0.000 0.899 252 L HN 0.020 nan 8.230 nan 0.000 0.434 253 A N -0.446 122.513 122.820 0.233 0.000 2.235 253 A HA -0.081 4.233 4.320 -0.010 0.000 0.208 253 A C 2.054 179.663 177.584 0.043 0.000 1.172 253 A CA 0.597 52.752 52.037 0.197 0.000 0.786 253 A CB -0.344 18.706 19.000 0.084 0.000 0.804 253 A HN 0.297 nan 8.150 nan 0.000 0.479 254 K N -0.429 119.998 120.400 0.045 0.000 2.515 254 K HA -0.036 4.278 4.320 -0.010 0.000 0.196 254 K C 0.424 177.032 176.600 0.012 0.000 1.038 254 K CA 0.996 57.290 56.287 0.012 0.000 0.967 254 K CB -0.003 32.506 32.500 0.016 0.000 0.780 254 K HN 0.354 nan 8.250 nan 0.000 0.483 255 T N 0.283 114.857 114.554 0.033 0.000 2.841 255 T HA 0.301 4.645 4.350 -0.010 0.000 0.285 255 T C -0.818 173.915 174.700 0.056 0.000 0.991 255 T CA -0.893 61.225 62.100 0.029 0.000 0.966 255 T CB 0.956 69.835 68.868 0.019 0.000 0.962 255 T HN -0.003 nan 8.240 nan 0.000 0.438 256 R N 3.368 123.891 120.500 0.039 0.000 2.539 256 R HA 0.445 4.779 4.340 -0.010 0.000 0.275 256 R C 0.067 176.411 176.300 0.072 0.000 1.077 256 R CA -0.559 55.580 56.100 0.065 0.000 1.097 256 R CB 0.590 30.909 30.300 0.031 0.000 1.018 256 R HN 0.598 nan 8.270 nan 0.000 0.483 257 L N 2.990 124.280 121.223 0.111 0.000 2.453 257 L HA -0.004 4.330 4.340 -0.010 0.000 0.272 257 L C 1.205 178.100 176.870 0.041 0.000 1.182 257 L CA 0.103 54.987 54.840 0.073 0.000 0.858 257 L CB 0.661 42.778 42.059 0.097 0.000 1.120 257 L HN 0.530 nan 8.230 nan 0.000 0.474 258 Q N 2.272 122.082 119.800 0.016 0.000 2.246 258 Q HA 0.176 4.510 4.340 -0.010 0.000 0.222 258 Q C 0.220 176.224 176.000 0.007 0.000 0.851 258 Q CA 0.144 55.953 55.803 0.011 0.000 0.945 258 Q CB 0.699 29.439 28.738 0.003 0.000 1.122 258 Q HN 0.643 nan 8.270 nan 0.000 0.508 259 M N 0.379 119.978 119.600 -0.001 0.000 2.291 259 M HA 0.512 4.986 4.480 -0.010 0.000 0.324 259 M C -2.580 173.738 176.300 0.031 0.000 1.148 259 M CA -1.984 53.314 55.300 -0.003 0.000 1.104 259 M CB -0.141 32.438 32.600 -0.034 0.000 1.483 259 M HN -0.327 nan 8.290 nan 0.000 0.467 260 P HA 0.222 nan 4.420 nan 0.000 0.267 260 P C -0.974 176.490 177.300 0.272 0.000 1.205 260 P CA 0.373 63.564 63.100 0.152 0.000 0.765 260 P CB 0.408 32.155 31.700 0.078 0.000 0.828 261 T N 3.700 118.402 114.554 0.246 0.000 2.893 261 T HA 0.666 5.010 4.350 -0.010 0.000 0.291 261 T C -0.562 174.032 174.700 -0.177 0.000 1.028 261 T CA -0.535 61.605 62.100 0.067 0.000 0.995 261 T CB 1.220 70.068 68.868 -0.033 0.000 1.051 261 T HN 0.322 nan 8.240 nan 0.000 0.470 262 M N 2.866 122.169 119.600 -0.494 0.000 2.393 262 M HA 0.571 5.045 4.480 -0.010 0.000 0.299 262 M C -0.828 175.319 176.300 -0.254 0.000 1.103 262 M CA -0.515 54.428 55.300 -0.594 0.000 0.910 262 M CB 1.944 33.800 32.600 -1.241 0.000 1.659 262 M HN 0.783 nan 8.290 nan 0.000 0.445 263 T N 2.906 117.383 114.554 -0.129 0.000 2.855 263 T HA 0.747 5.091 4.350 -0.010 0.000 0.281 263 T C -0.716 173.995 174.700 0.019 0.000 1.007 263 T CA -0.827 61.266 62.100 -0.012 0.000 1.009 263 T CB 1.267 70.150 68.868 0.026 0.000 0.983 263 T HN 0.668 nan 8.240 nan 0.000 0.455 264 L N 1.615 122.864 121.223 0.045 0.000 2.362 264 L HA 0.880 5.214 4.340 -0.010 0.000 0.271 264 L C -0.174 176.722 176.870 0.044 0.000 1.002 264 L CA -1.286 53.583 54.840 0.048 0.000 0.818 264 L CB 2.021 44.087 42.059 0.012 0.000 1.298 264 L HN 1.036 nan 8.230 nan 0.000 0.420 265 A N 0.957 123.805 122.820 0.048 0.000 2.572 265 A HA 0.801 5.115 4.320 -0.010 0.000 0.295 265 A C -0.437 177.168 177.584 0.035 0.000 1.072 265 A CA -0.351 51.717 52.037 0.051 0.000 0.691 265 A CB 1.659 20.715 19.000 0.093 0.000 1.291 265 A HN 0.738 nan 8.150 nan 0.000 0.404 266 G N -0.444 108.373 108.800 0.027 0.000 2.415 266 G HA2 0.455 4.409 3.960 -0.010 0.000 0.269 266 G HA3 0.455 4.409 3.960 -0.010 0.000 0.269 266 G C 0.771 175.695 174.900 0.039 0.000 1.209 266 G CA 0.264 45.380 45.100 0.026 0.000 0.835 266 G HN 1.467 nan 8.290 nan 0.000 0.534 267 G N 0.789 109.610 108.800 0.034 0.000 2.887 267 G HA2 0.406 4.360 3.960 -0.010 0.000 0.211 267 G HA3 0.406 4.360 3.960 -0.010 0.000 0.211 267 G C 0.840 175.755 174.900 0.025 0.000 1.152 267 G CA 0.612 45.731 45.100 0.033 0.000 0.769 267 G HN 0.922 nan 8.290 nan 0.000 0.541 268 G N -0.179 108.636 108.800 0.024 0.000 2.525 268 G HA2 0.522 4.476 3.960 -0.010 0.000 0.287 268 G HA3 0.522 4.476 3.960 -0.010 0.000 0.287 268 G C 0.303 175.209 174.900 0.011 0.000 1.350 268 G CA 0.014 45.125 45.100 0.018 0.000 1.039 268 G HN 0.509 nan 8.290 nan 0.000 0.513 269 A N -1.559 121.262 122.820 0.001 0.000 2.546 269 A HA 0.488 4.802 4.320 -0.010 0.000 0.243 269 A C 1.567 179.139 177.584 -0.020 0.000 1.063 269 A CA 1.414 53.439 52.037 -0.020 0.000 0.757 269 A CB -0.581 18.401 19.000 -0.030 0.000 0.991 269 A HN 2.539 nan 8.150 nan 0.000 0.503 270 G N 1.567 110.336 108.800 -0.051 0.000 2.213 270 G HA2 0.003 3.957 3.960 -0.010 0.000 0.236 270 G HA3 0.003 3.957 3.960 -0.010 0.000 0.236 270 G C 0.880 175.780 174.900 -0.001 0.000 0.991 270 G CA 0.386 45.450 45.100 -0.060 0.000 0.629 270 G HN 1.937 nan 8.290 nan 0.000 0.517 271 G N -0.821 107.990 108.800 0.018 0.000 2.528 271 G HA2 0.557 4.511 3.960 -0.010 0.000 0.289 271 G HA3 0.557 4.511 3.960 -0.010 0.000 0.289 271 G C 1.020 175.957 174.900 0.062 0.000 1.192 271 G CA -0.081 45.047 45.100 0.046 0.000 0.921 271 G HN 0.042 nan 8.290 nan 0.000 0.512 272 M N 0.622 120.281 119.600 0.098 0.000 2.558 272 M HA 0.150 4.624 4.480 -0.010 0.000 0.255 272 M C 1.858 178.259 176.300 0.168 0.000 1.113 272 M CA 0.829 56.215 55.300 0.143 0.000 1.097 272 M CB -1.280 31.442 32.600 0.203 0.000 1.426 272 M HN 0.984 nan 8.290 nan 0.000 0.488 273 G N 1.685 110.557 108.800 0.119 0.000 2.582 273 G HA2 -0.400 3.554 3.960 -0.010 0.000 0.288 273 G HA3 -0.400 3.554 3.960 -0.010 0.000 0.288 273 G C 0.784 175.760 174.900 0.126 0.000 1.247 273 G CA 1.412 46.574 45.100 0.103 0.000 0.972 273 G HN 0.439 nan 8.290 nan 0.000 0.557 274 T N -1.600 113.020 114.554 0.109 0.000 3.072 274 T HA 0.108 4.452 4.350 -0.010 0.000 0.266 274 T C 2.030 176.799 174.700 0.114 0.000 1.127 274 T CA 1.814 63.965 62.100 0.084 0.000 1.107 274 T CB -0.129 68.769 68.868 0.049 0.000 0.910 274 T HN 0.899 nan 8.240 nan 0.000 0.513 275 F N 2.109 122.085 119.950 0.044 0.000 2.161 275 F HA -0.072 4.449 4.527 -0.010 0.000 0.300 275 F C 2.488 178.337 175.800 0.082 0.000 1.089 275 F CA 1.588 59.626 58.000 0.064 0.000 1.282 275 F CB -0.474 38.593 39.000 0.111 0.000 1.010 275 F HN 0.146 nan 8.300 nan 0.000 0.485 276 Q N 0.474 120.439 119.800 0.275 0.000 2.002 276 Q HA -0.234 4.100 4.340 -0.010 0.000 0.204 276 Q C 2.128 178.138 176.000 0.017 0.000 0.988 276 Q CA 2.390 58.303 55.803 0.184 0.000 0.843 276 Q CB -0.794 28.054 28.738 0.183 0.000 0.908 276 Q HN 0.519 nan 8.270 nan 0.000 0.420 277 L N 0.407 121.631 121.223 0.001 0.000 2.056 277 L HA -0.133 4.201 4.340 -0.010 0.000 0.207 277 L C 1.902 178.727 176.870 -0.074 0.000 1.078 277 L CA 1.871 56.691 54.840 -0.034 0.000 0.749 277 L CB -0.619 41.415 42.059 -0.041 0.000 0.901 277 L HN 0.199 nan 8.230 nan 0.000 0.433 278 E N -0.267 119.862 120.200 -0.119 0.000 2.085 278 E HA -0.304 4.040 4.350 -0.010 0.000 0.194 278 E C 2.080 178.558 176.600 -0.204 0.000 0.994 278 E CA 1.560 57.868 56.400 -0.154 0.000 0.801 278 E CB -0.354 29.249 29.700 -0.163 0.000 0.743 278 E HN 0.713 nan 8.360 nan 0.000 0.453 279 Q N -0.265 119.318 119.800 -0.363 0.000 2.079 279 Q HA -0.129 4.205 4.340 -0.010 0.000 0.200 279 Q C 2.120 178.131 176.000 0.019 0.000 0.974 279 Q CA 1.260 56.903 55.803 -0.268 0.000 0.840 279 Q CB -0.051 28.398 28.738 -0.482 0.000 0.898 279 Q HN 0.119 nan 8.270 nan 0.000 0.430 280 M N 0.880 120.484 119.600 0.008 0.000 2.213 280 M HA -0.118 4.355 4.480 -0.010 0.000 0.263 280 M C 1.529 177.901 176.300 0.120 0.000 1.062 280 M CA 1.619 56.981 55.300 0.103 0.000 1.105 280 M CB 0.054 32.691 32.600 0.062 0.000 1.385 280 M HN 0.032 nan 8.290 nan 0.000 0.417 281 K N -0.585 119.839 120.400 0.039 0.000 2.152 281 K HA -0.092 4.222 4.320 -0.010 0.000 0.206 281 K C 1.787 178.396 176.600 0.015 0.000 1.048 281 K CA 1.298 57.595 56.287 0.017 0.000 0.933 281 K CB -0.359 32.129 32.500 -0.019 0.000 0.721 281 K HN 0.458 nan 8.250 nan 0.000 0.447 282 A N -0.209 122.618 122.820 0.011 0.000 2.119 282 A HA -0.086 4.228 4.320 -0.010 0.000 0.217 282 A C 1.277 178.742 177.584 -0.199 0.000 1.153 282 A CA 0.968 52.941 52.037 -0.106 0.000 0.692 282 A CB -0.226 18.668 19.000 -0.176 0.000 0.799 282 A HN 0.288 nan 8.150 nan 0.000 0.458 283 Y N -1.419 118.880 120.300 -0.003 0.000 2.498 283 Y HA 0.536 5.080 4.550 -0.010 0.000 0.259 283 Y C 1.055 176.991 175.900 0.060 0.000 1.086 283 Y CA 0.305 58.430 58.100 0.041 0.000 1.287 283 Y CB 0.431 38.911 38.460 0.034 0.000 1.146 283 Y HN 0.268 nan 8.280 nan 0.000 0.523 284 A N -0.062 122.857 122.820 0.164 0.000 2.393 284 A HA 0.392 4.706 4.320 -0.010 0.000 0.306 284 A C 0.707 178.324 177.584 0.055 0.000 1.050 284 A CA -0.523 51.577 52.037 0.104 0.000 0.724 284 A CB 1.361 20.415 19.000 0.089 0.000 1.248 284 A HN 0.094 nan 8.150 nan 0.000 0.424 285 E N 0.869 121.094 120.200 0.042 0.000 2.158 285 E HA -0.107 4.237 4.350 -0.010 0.000 0.191 285 E C -0.676 175.940 176.600 0.026 0.000 0.982 285 E CA 0.949 57.365 56.400 0.026 0.000 0.823 285 E CB 0.316 30.028 29.700 0.021 0.000 0.766 285 E HN 0.624 nan 8.360 nan 0.000 0.468 286 D N 0.515 120.937 120.400 0.036 0.000 2.438 286 D HA 0.211 4.845 4.640 -0.010 0.000 0.257 286 D C -1.650 174.681 176.300 0.052 0.000 1.148 286 D CA -0.435 53.591 54.000 0.045 0.000 0.902 286 D CB 0.799 41.631 40.800 0.054 0.000 1.062 286 D HN -0.116 nan 8.370 nan 0.000 0.518 287 V N 3.184 123.116 119.914 0.029 0.000 2.638 287 V HA 0.493 4.607 4.120 -0.010 0.000 0.306 287 V C -1.131 174.945 176.094 -0.029 0.000 1.052 287 V CA -0.691 61.609 62.300 -0.000 0.000 0.885 287 V CB 1.992 33.809 31.823 -0.009 0.000 0.999 287 V HN 0.481 nan 8.190 nan 0.000 0.424 288 E N 4.557 124.713 120.200 -0.072 0.000 2.171 288 E HA 0.747 5.091 4.350 -0.010 0.000 0.271 288 E C -0.447 176.013 176.600 -0.233 0.000 0.916 288 E CA -0.500 55.820 56.400 -0.133 0.000 0.774 288 E CB 1.957 31.620 29.700 -0.062 0.000 1.128 288 E HN 0.906 nan 8.360 nan 0.000 0.403 289 G N 3.193 111.804 108.800 -0.315 0.000 2.482 289 G HA2 0.456 4.410 3.960 -0.010 0.000 0.317 289 G HA3 0.456 4.410 3.960 -0.010 0.000 0.317 289 G C -1.256 173.332 174.900 -0.519 0.000 1.241 289 G CA -0.413 44.514 45.100 -0.288 0.000 0.967 289 G HN 0.574 nan 8.290 nan 0.000 0.482 290 H N 0.137 119.186 119.070 -0.035 0.000 2.679 290 H HA 0.451 5.001 4.556 -0.010 0.000 0.360 290 H C -1.120 174.203 175.328 -0.008 0.000 1.105 290 H CA -0.450 55.585 56.048 -0.020 0.000 1.196 290 H CB 2.514 32.259 29.762 -0.028 0.000 1.636 290 H HN 0.285 nan 8.280 nan 0.000 0.531 291 V N 4.293 124.273 119.914 0.109 0.000 2.384 291 V HA 0.162 4.276 4.120 -0.010 0.000 0.287 291 V C -0.300 175.834 176.094 0.066 0.000 1.020 291 V CA -0.742 61.602 62.300 0.073 0.000 0.850 291 V CB 1.483 33.337 31.823 0.052 0.000 0.987 291 V HN 0.381 nan 8.190 nan 0.000 0.436 292 L N 8.796 130.046 121.223 0.046 0.000 2.257 292 L HA 0.474 4.808 4.340 -0.010 0.000 0.290 292 L C -2.014 174.870 176.870 0.023 0.000 1.044 292 L CA -1.564 53.292 54.840 0.027 0.000 0.810 292 L CB 1.102 43.165 42.059 0.007 0.000 1.193 292 L HN 0.422 nan 8.230 nan 0.000 0.425 293 P HA 0.142 nan 4.420 nan 0.000 0.271 293 P C 0.736 178.045 177.300 0.015 0.000 1.216 293 P CA 0.183 63.294 63.100 0.018 0.000 0.776 293 P CB 1.106 32.816 31.700 0.016 0.000 0.881 294 G N 1.289 110.099 108.800 0.017 0.000 2.153 294 G HA2 -0.221 3.733 3.960 -0.010 0.000 0.252 294 G HA3 -0.221 3.733 3.960 -0.010 0.000 0.252 294 G C -0.071 174.845 174.900 0.026 0.000 0.994 294 G CA 0.033 45.144 45.100 0.018 0.000 0.698 294 G HN 0.719 nan 8.290 nan 0.000 0.521 295 c N -0.361 118.256 118.600 0.028 0.000 2.498 295 c HA 0.877 5.441 4.570 -0.010 0.000 0.316 295 c C 1.353 175.471 174.090 0.046 0.000 1.209 295 c CA -0.113 56.239 56.329 0.039 0.000 1.518 295 c CB 1.287 43.809 42.510 0.020 0.000 2.147 295 c HN 0.696 nan 8.230 nan 0.000 0.483 296 G N 0.293 109.139 108.800 0.077 0.000 3.182 296 G HA2 0.180 4.134 3.960 -0.010 0.000 0.167 296 G HA3 0.180 4.134 3.960 -0.010 0.000 0.167 296 G C 0.771 175.686 174.900 0.025 0.000 1.537 296 G CA 0.366 45.506 45.100 0.068 0.000 1.046 296 G HN 0.831 nan 8.290 nan 0.000 0.580 297 H N -1.020 117.930 119.070 -0.201 0.000 2.428 297 H HA 0.038 4.587 4.556 -0.011 0.000 0.296 297 H C 0.529 175.625 175.328 -0.387 0.000 1.062 297 H CA 0.546 56.320 56.048 -0.457 0.000 1.350 297 H CB -0.005 29.194 29.762 -0.938 0.000 1.403 297 H HN 0.376 nan 8.280 nan 0.000 0.533 298 W N 1.726 123.058 121.300 0.053 0.000 1.705 298 W HA 0.271 4.927 4.660 -0.006 0.000 0.361 298 W C 0.592 177.081 176.519 -0.050 0.000 0.690 298 W CA -0.492 56.881 57.345 0.047 0.000 1.989 298 W CB -0.028 29.597 29.460 0.275 0.000 1.903 298 W HN 0.105 nan 8.180 nan 0.000 0.364 299 L N 1.788 122.943 121.223 -0.113 0.000 2.043 299 L HA -0.188 4.146 4.340 -0.010 0.000 0.212 299 L C -0.223 176.581 176.870 -0.110 0.000 1.075 299 L CA 1.443 56.204 54.840 -0.131 0.000 0.752 299 L CB -1.721 40.207 42.059 -0.219 0.000 0.891 299 L HN 0.040 nan 8.230 nan 0.000 0.432 300 P HA -0.140 nan 4.420 nan 0.000 0.218 300 P C 1.142 178.351 177.300 -0.152 0.000 1.149 300 P CA 1.291 64.292 63.100 -0.165 0.000 0.817 300 P CB 0.154 31.675 31.700 -0.298 0.000 0.785 301 E N -0.837 119.297 120.200 -0.110 0.000 2.127 301 E HA -0.040 4.304 4.350 -0.010 0.000 0.191 301 E C 1.904 178.406 176.600 -0.163 0.000 0.964 301 E CA 0.641 56.927 56.400 -0.190 0.000 0.832 301 E CB -0.393 29.106 29.700 -0.335 0.000 0.790 301 E HN 0.300 nan 8.360 nan 0.000 0.465 302 E N -0.613 119.561 120.200 -0.043 0.000 2.152 302 E HA -0.037 4.307 4.350 -0.010 0.000 0.192 302 E C 0.094 176.677 176.600 -0.028 0.000 0.983 302 E CA 0.709 57.103 56.400 -0.009 0.000 0.818 302 E CB 0.245 30.012 29.700 0.113 0.000 0.758 302 E HN 0.167 nan 8.360 nan 0.000 0.467 303 c N 0.435 119.013 118.600 -0.037 0.000 3.370 303 c HA 0.476 5.040 4.570 -0.010 0.000 0.190 303 c C 1.442 175.499 174.090 -0.055 0.000 1.647 303 c CA -0.812 55.493 56.329 -0.039 0.000 1.277 303 c CB -0.240 42.255 42.510 -0.024 0.000 2.037 303 c HN 0.397 nan 8.230 nan 0.000 0.537 304 A N 1.410 124.186 122.820 -0.072 0.000 1.892 304 A HA -0.026 4.288 4.320 -0.010 0.000 0.218 304 A C 2.334 179.884 177.584 -0.056 0.000 1.188 304 A CA 2.479 54.468 52.037 -0.080 0.000 0.631 304 A CB -0.617 18.319 19.000 -0.108 0.000 0.822 304 A HN 0.816 nan 8.150 nan 0.000 0.447 305 A N 0.058 122.849 122.820 -0.048 0.000 1.845 305 A HA -0.065 4.249 4.320 -0.010 0.000 0.215 305 A C 0.526 178.089 177.584 -0.034 0.000 1.195 305 A CA 1.837 53.853 52.037 -0.036 0.000 0.616 305 A CB -1.621 17.361 19.000 -0.030 0.000 0.832 305 A HN 0.522 nan 8.150 nan 0.000 0.443 306 P HA -0.140 nan 4.420 nan 0.000 0.219 306 P C 1.830 179.096 177.300 -0.057 0.000 1.150 306 P CA 1.288 64.359 63.100 -0.047 0.000 0.814 306 P CB -0.194 31.480 31.700 -0.044 0.000 0.787 307 M N -0.227 119.344 119.600 -0.049 0.000 2.099 307 M HA -0.122 4.352 4.480 -0.010 0.000 0.262 307 M C 1.596 177.883 176.300 -0.023 0.000 1.067 307 M CA 1.827 57.101 55.300 -0.044 0.000 1.124 307 M CB -0.506 32.069 32.600 -0.042 0.000 1.353 307 M HN -0.157 nan 8.290 nan 0.000 0.410 308 N N 0.515 119.206 118.700 -0.015 0.000 2.120 308 N HA -0.186 4.548 4.740 -0.010 0.000 0.188 308 N C 1.696 177.206 175.510 -0.001 0.000 1.024 308 N CA 1.211 54.263 53.050 0.002 0.000 0.852 308 N CB -0.636 37.849 38.487 -0.004 0.000 1.003 308 N HN 0.266 nan 8.380 nan 0.000 0.424 309 R N 1.284 121.775 120.500 -0.016 0.000 2.073 309 R HA 0.063 4.397 4.340 -0.010 0.000 0.234 309 R C 2.098 178.386 176.300 -0.019 0.000 1.134 309 R CA 1.131 57.222 56.100 -0.015 0.000 0.952 309 R CB -0.949 29.337 30.300 -0.024 0.000 0.850 309 R HN 0.241 nan 8.270 nan 0.000 0.433 310 L N -0.441 120.749 121.223 -0.055 0.000 2.046 310 L HA -0.165 4.169 4.340 -0.010 0.000 0.208 310 L C 2.356 179.231 176.870 0.008 0.000 1.077 310 L CA 1.220 56.010 54.840 -0.083 0.000 0.747 310 L CB -0.438 41.499 42.059 -0.205 0.000 0.896 310 L HN 0.039 nan 8.230 nan 0.000 0.432 311 V N -0.013 119.908 119.914 0.012 0.000 2.307 311 V HA -0.284 3.830 4.120 -0.010 0.000 0.245 311 V C 2.288 178.418 176.094 0.061 0.000 1.045 311 V CA 1.834 64.161 62.300 0.045 0.000 1.024 311 V CB -0.293 31.539 31.823 0.015 0.000 0.651 311 V HN 0.296 nan 8.190 nan 0.000 0.449 312 I N 0.197 120.788 120.570 0.035 0.000 2.163 312 I HA -0.250 3.914 4.170 -0.010 0.000 0.243 312 I C 2.293 178.437 176.117 0.046 0.000 1.085 312 I CA 1.685 63.007 61.300 0.037 0.000 1.347 312 I CB -0.481 37.539 38.000 0.034 0.000 1.044 312 I HN 0.324 nan 8.210 nan 0.000 0.408 313 D N 0.428 120.862 120.400 0.056 0.000 2.117 313 D HA -0.204 4.430 4.640 -0.010 0.000 0.197 313 D C 1.926 178.285 176.300 0.099 0.000 0.987 313 D CA 1.273 55.311 54.000 0.063 0.000 0.829 313 D CB -0.367 40.470 40.800 0.062 0.000 0.961 313 D HN 0.236 nan 8.370 nan 0.000 0.460 314 F N 1.198 121.146 119.950 -0.003 0.000 2.134 314 F HA -0.078 4.443 4.527 -0.010 0.000 0.299 314 F C 2.093 177.898 175.800 0.008 0.000 1.097 314 F CA 1.089 59.095 58.000 0.010 0.000 1.264 314 F CB -0.209 38.795 39.000 0.007 0.000 1.001 314 F HN -0.113 nan 8.300 nan 0.000 0.479 315 L N -0.889 120.341 121.223 0.011 0.000 2.217 315 L HA -0.144 4.190 4.340 -0.010 0.000 0.211 315 L C 2.162 179.076 176.870 0.072 0.000 1.107 315 L CA 1.029 55.816 54.840 -0.089 0.000 0.783 315 L CB -0.759 41.148 42.059 -0.252 0.000 0.919 315 L HN 0.020 nan 8.230 nan 0.000 0.442 316 S N -0.513 115.207 115.700 0.033 0.000 2.607 316 S HA 0.008 4.472 4.470 -0.010 0.000 0.224 316 S C 1.831 176.472 174.600 0.068 0.000 0.969 316 S CA 0.336 58.494 58.200 -0.071 0.000 0.927 316 S CB -0.110 62.942 63.200 -0.247 0.000 0.772 316 S HN 0.369 nan 8.310 nan 0.000 0.533 317 R N 1.075 121.569 120.500 -0.010 0.000 2.189 317 R HA 0.061 4.395 4.340 -0.010 0.000 0.218 317 R C 1.348 177.659 176.300 0.017 0.000 1.074 317 R CA 0.593 56.680 56.100 -0.022 0.000 0.991 317 R CB -0.128 30.078 30.300 -0.156 0.000 0.883 317 R HN 0.305 nan 8.270 nan 0.000 0.457 318 G N 0.470 109.300 108.800 0.050 0.000 2.502 318 G HA2 0.206 4.160 3.960 -0.010 0.000 0.305 318 G HA3 0.206 4.160 3.960 -0.010 0.000 0.305 318 G C -0.872 174.141 174.900 0.187 0.000 1.190 318 G CA -0.721 44.432 45.100 0.088 0.000 0.933 318 G HN 0.108 nan 8.290 nan 0.000 0.503 319 R N 0.542 121.098 120.500 0.094 0.000 2.538 319 R HA 0.141 4.475 4.340 -0.010 0.000 0.282 319 R C -0.052 176.240 176.300 -0.012 0.000 1.009 319 R CA 0.214 56.317 56.100 0.006 0.000 1.063 319 R CB -0.017 30.280 30.300 -0.005 0.000 0.945 319 R HN 0.897 nan 8.270 nan 0.000 0.414 320 H N 1.371 120.277 119.070 -0.273 0.000 2.960 320 H HA 0.154 4.704 4.556 -0.010 0.000 0.323 320 H C -1.232 173.760 175.328 -0.560 0.000 1.326 320 H CA -0.925 54.762 56.048 -0.602 0.000 1.124 320 H CB 0.758 29.882 29.762 -1.064 0.000 1.853 320 H HN 0.671 nan 8.280 nan 0.000 0.536 321 H N 0.757 119.531 119.070 -0.494 0.000 2.652 321 H HA 0.208 4.758 4.556 -0.010 0.000 0.349 321 H C -0.899 174.218 175.328 -0.351 0.000 1.099 321 H CA 0.293 56.138 56.048 -0.338 0.000 1.417 321 H CB 0.637 30.278 29.762 -0.201 0.000 1.457 321 H HN 0.648 nan 8.280 nan 0.000 0.568 322 H N 0.000 118.639 119.070 -0.719 0.000 2.539 322 H HA 0.000 4.550 4.556 -0.010 0.000 0.296 322 H CA 0.000 55.819 56.048 -0.382 0.000 1.023 322 H CB 0.000 29.578 29.762 -0.307 0.000 1.292 322 H HN 0.000 nan 8.280 nan 0.000 0.496