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 2j8u_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSHSMRYFFT SVSRPGRGEP RFIAVGYVDD TQFVRFDSDA ASQRMEPRAP DATA SEQUENCE WIEQEGPEYW DGETRAVKAH SQTHRVDLGT LRGYYNQSEA GSHTVQRMYG DATA SEQUENCE cDVGSDWRFL RGYHQYAYDG KDYIALKEDL RSWTAADMAA QTTKHKWEAA DATA SEQUENCE HVAEQLRAYL EGTcVEWLRR YLENGKETLQ RTDAPKTHMT HHAVSDHEAT DATA SEQUENCE LRcWALSFYP AEITLTWQRD GEDQTQDTEL VETRPAGDGT FQKWAAVVVP DATA SEQUENCE SGQEQRYTcH VQHEGLPKPL TLRWE 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 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.956 3.960 -0.006 0.000 0.244 1 G C 0.000 174.787 174.900 -0.188 0.000 0.946 1 G CA 0.000 45.051 45.100 -0.082 0.000 0.502 2 S N 1.618 117.164 115.700 -0.258 0.000 2.537 2 S HA 0.734 5.201 4.470 -0.006 0.000 0.275 2 S C -0.432 173.911 174.600 -0.429 0.000 1.272 2 S CA -0.426 57.648 58.200 -0.209 0.000 1.050 2 S CB 1.104 64.240 63.200 -0.107 0.000 0.961 2 S HN 0.538 nan 8.310 nan 0.000 0.496 3 H N 0.716 119.794 119.070 0.014 0.000 2.855 3 H HA 0.770 5.322 4.556 -0.006 0.000 0.363 3 H C -0.354 174.961 175.328 -0.023 0.000 1.185 3 H CA -0.717 55.317 56.048 -0.023 0.000 1.174 3 H CB 2.021 31.729 29.762 -0.089 0.000 1.857 3 H HN 0.877 nan 8.280 nan 0.000 0.565 4 S N 0.568 116.349 115.700 0.134 0.000 2.556 4 S HA 0.573 5.039 4.470 -0.006 0.000 0.271 4 S C -0.805 173.864 174.600 0.114 0.000 1.135 4 S CA -0.967 57.294 58.200 0.102 0.000 0.858 4 S CB 2.636 65.884 63.200 0.079 0.000 1.114 4 S HN 0.578 nan 8.310 nan 0.000 0.468 5 M N 2.154 121.829 119.600 0.126 0.000 2.321 5 M HA 0.614 5.090 4.480 -0.006 0.000 0.315 5 M C -1.414 174.942 176.300 0.093 0.000 1.052 5 M CA -0.431 54.954 55.300 0.142 0.000 0.936 5 M CB 1.577 34.291 32.600 0.191 0.000 1.639 5 M HN 0.766 nan 8.290 nan 0.000 0.433 6 R N 3.445 123.933 120.500 -0.019 0.000 2.686 6 R HA 0.472 4.808 4.340 -0.006 0.000 0.283 6 R C -2.093 173.892 176.300 -0.525 0.000 0.978 6 R CA -0.579 55.364 56.100 -0.263 0.000 0.897 6 R CB 2.051 32.130 30.300 -0.368 0.000 1.192 6 R HN 0.738 nan 8.270 nan 0.000 0.457 7 Y N 1.531 121.495 120.300 -0.560 0.000 2.326 7 Y HA 0.419 4.966 4.550 -0.005 0.000 0.329 7 Y C -0.550 174.767 175.900 -0.972 0.000 0.973 7 Y CA -0.626 57.052 58.100 -0.705 0.000 1.162 7 Y CB 1.547 39.575 38.460 -0.719 0.000 1.147 7 Y HN 0.393 nan 8.280 nan 0.000 0.456 8 F N 4.037 123.734 119.950 -0.422 0.000 2.427 8 F HA 0.531 5.053 4.527 -0.007 0.000 0.346 8 F C -0.822 174.607 175.800 -0.617 0.000 1.120 8 F CA -0.866 56.915 58.000 -0.366 0.000 1.033 8 F CB 0.793 39.672 39.000 -0.202 0.000 1.126 8 F HN 0.240 nan 8.300 nan 0.000 0.462 9 F N 0.999 120.931 119.950 -0.030 0.000 2.467 9 F HA 0.562 5.086 4.527 -0.005 0.000 0.336 9 F C -0.057 175.607 175.800 -0.226 0.000 1.123 9 F CA -0.789 57.091 58.000 -0.200 0.000 0.964 9 F CB 2.178 41.071 39.000 -0.179 0.000 1.136 9 F HN 0.236 nan 8.300 nan 0.000 0.447 10 T N 1.515 115.960 114.554 -0.183 0.000 2.840 10 T HA 0.475 4.821 4.350 -0.006 0.000 0.287 10 T C -0.772 173.875 174.700 -0.087 0.000 0.991 10 T CA -0.942 61.094 62.100 -0.108 0.000 0.964 10 T CB 1.206 70.016 68.868 -0.097 0.000 0.954 10 T HN 0.545 nan 8.240 nan 0.000 0.438 11 S N 1.962 117.714 115.700 0.087 0.000 2.596 11 S HA 0.710 5.176 4.470 -0.006 0.000 0.318 11 S C -0.612 174.095 174.600 0.179 0.000 1.097 11 S CA -0.737 57.607 58.200 0.240 0.000 1.080 11 S CB 1.034 64.489 63.200 0.423 0.000 0.991 11 S HN 0.420 nan 8.310 nan 0.000 0.471 12 V N 3.501 123.504 119.914 0.148 0.000 2.409 12 V HA 0.556 4.673 4.120 -0.006 0.000 0.291 12 V C 0.469 176.634 176.094 0.118 0.000 1.020 12 V CA -0.760 61.606 62.300 0.109 0.000 0.848 12 V CB 1.485 33.340 31.823 0.054 0.000 0.990 12 V HN 1.062 nan 8.190 nan 0.000 0.430 13 S N 5.447 121.226 115.700 0.130 0.000 2.549 13 S HA 0.497 4.963 4.470 -0.006 0.000 0.279 13 S C -0.094 174.553 174.600 0.079 0.000 1.321 13 S CA -0.618 57.656 58.200 0.122 0.000 1.054 13 S CB 0.455 63.753 63.200 0.163 0.000 0.899 13 S HN 0.705 nan 8.310 nan 0.000 0.497 14 R N 3.193 123.734 120.500 0.067 0.000 2.358 14 R HA 0.309 4.645 4.340 -0.006 0.000 0.309 14 R C -2.228 174.096 176.300 0.040 0.000 1.026 14 R CA -1.909 54.217 56.100 0.042 0.000 0.909 14 R CB 1.135 31.457 30.300 0.036 0.000 1.153 14 R HN 0.471 nan 8.270 nan 0.000 0.515 15 P HA -0.096 nan 4.420 nan 0.000 0.218 15 P C 1.300 178.614 177.300 0.023 0.000 1.149 15 P CA 0.902 64.022 63.100 0.033 0.000 0.817 15 P CB 0.368 32.086 31.700 0.030 0.000 0.785 16 G N -0.927 107.883 108.800 0.016 0.000 2.484 16 G HA2 -0.087 3.870 3.960 -0.006 0.000 0.218 16 G HA3 -0.087 3.870 3.960 -0.006 0.000 0.218 16 G C 0.949 175.857 174.900 0.013 0.000 1.130 16 G CA 0.264 45.370 45.100 0.011 0.000 0.784 16 G HN 0.221 nan 8.290 nan 0.000 0.543 17 R N -1.513 118.997 120.500 0.018 0.000 2.893 17 R HA 0.458 4.794 4.340 -0.006 0.000 0.245 17 R C 1.525 177.839 176.300 0.024 0.000 1.192 17 R CA -0.169 55.943 56.100 0.019 0.000 1.077 17 R CB 0.825 31.136 30.300 0.019 0.000 1.253 17 R HN 0.027 nan 8.270 nan 0.000 0.505 18 G N 0.081 108.895 108.800 0.023 0.000 2.411 18 G HA2 -0.081 3.875 3.960 -0.006 0.000 0.213 18 G HA3 -0.081 3.875 3.960 -0.006 0.000 0.213 18 G C 0.081 175.000 174.900 0.032 0.000 1.166 18 G CA 0.397 45.511 45.100 0.024 0.000 0.802 18 G HN 0.459 nan 8.290 nan 0.000 0.533 19 E N 0.725 120.948 120.200 0.038 0.000 2.212 19 E HA 0.342 4.689 4.350 -0.006 0.000 0.268 19 E C -2.593 174.047 176.600 0.066 0.000 0.902 19 E CA -2.156 54.274 56.400 0.051 0.000 0.779 19 E CB 2.658 32.388 29.700 0.050 0.000 1.172 19 E HN 0.052 nan 8.360 nan 0.000 0.409 20 P HA 0.142 nan 4.420 nan 0.000 0.275 20 P C -0.702 176.683 177.300 0.142 0.000 1.228 20 P CA -0.524 62.643 63.100 0.112 0.000 0.786 20 P CB 0.779 32.560 31.700 0.134 0.000 0.927 21 R N 2.188 122.769 120.500 0.134 0.000 2.389 21 R HA 0.413 4.750 4.340 -0.006 0.000 0.295 21 R C -1.283 175.160 176.300 0.238 0.000 1.075 21 R CA -0.083 56.101 56.100 0.141 0.000 1.005 21 R CB -0.531 29.814 30.300 0.074 0.000 0.987 21 R HN 0.434 nan 8.270 nan 0.000 0.452 22 F N 5.872 125.880 119.950 0.096 0.000 2.518 22 F HA 0.558 5.086 4.527 0.002 0.000 0.323 22 F C -1.262 174.623 175.800 0.142 0.000 1.129 22 F CA -0.899 57.195 58.000 0.157 0.000 0.920 22 F CB 1.075 40.223 39.000 0.246 0.000 1.160 22 F HN 0.405 nan 8.300 nan 0.000 0.440 23 I N 5.622 125.891 120.570 -0.502 0.000 2.466 23 I HA 0.685 4.851 4.170 -0.006 0.000 0.289 23 I C -0.895 174.893 176.117 -0.547 0.000 1.026 23 I CA -0.897 60.184 61.300 -0.365 0.000 1.078 23 I CB 2.006 39.895 38.000 -0.185 0.000 1.249 23 I HN 0.731 nan 8.210 nan 0.000 0.429 24 A N 6.438 129.082 122.820 -0.293 0.000 2.335 24 A HA 0.835 5.152 4.320 -0.006 0.000 0.304 24 A C -0.782 176.699 177.584 -0.173 0.000 1.118 24 A CA -0.581 51.277 52.037 -0.299 0.000 0.757 24 A CB 1.398 20.382 19.000 -0.027 0.000 1.188 24 A HN 0.566 nan 8.150 nan 0.000 0.460 25 V N 0.176 119.968 119.914 -0.203 0.000 2.680 25 V HA 0.976 5.092 4.120 -0.006 0.000 0.309 25 V C 0.206 176.244 176.094 -0.094 0.000 1.052 25 V CA -0.231 62.010 62.300 -0.098 0.000 0.908 25 V CB 1.504 33.353 31.823 0.043 0.000 1.001 25 V HN 1.303 nan 8.190 nan 0.000 0.431 26 G N 2.363 110.958 108.800 -0.341 0.000 2.416 26 G HA2 0.663 4.619 3.960 -0.006 0.000 0.324 26 G HA3 0.663 4.619 3.960 -0.006 0.000 0.324 26 G C -1.784 172.887 174.900 -0.382 0.000 1.194 26 G CA -0.544 44.176 45.100 -0.632 0.000 0.922 26 G HN 0.653 nan 8.290 nan 0.000 0.467 27 Y N 1.034 121.330 120.300 -0.006 0.000 2.376 27 Y HA 0.448 4.994 4.550 -0.007 0.000 0.340 27 Y C -0.061 176.031 175.900 0.320 0.000 0.965 27 Y CA -0.730 57.533 58.100 0.270 0.000 1.078 27 Y CB 2.834 41.458 38.460 0.274 0.000 1.193 27 Y HN 0.334 nan 8.280 nan 0.000 0.452 28 V N 5.037 125.243 119.914 0.486 0.000 2.328 28 V HA 0.243 4.359 4.120 -0.006 0.000 0.278 28 V C -0.087 176.199 176.094 0.319 0.000 1.021 28 V CA -0.530 61.939 62.300 0.282 0.000 0.838 28 V CB 0.512 32.398 31.823 0.104 0.000 0.999 28 V HN 0.993 nan 8.190 nan 0.000 0.447 29 D N 3.455 124.009 120.400 0.257 0.000 4.344 29 D HA -0.227 4.410 4.640 -0.006 0.000 0.144 29 D C 0.524 176.988 176.300 0.273 0.000 0.730 29 D CA 1.959 56.092 54.000 0.221 0.000 1.156 29 D CB -0.381 40.555 40.800 0.226 0.000 0.570 29 D HN 0.687 nan 8.370 nan 0.000 0.533 30 D N 0.681 121.285 120.400 0.340 0.000 2.538 30 D HA 0.191 4.827 4.640 -0.006 0.000 0.231 30 D C -0.442 176.258 176.300 0.668 0.000 1.229 30 D CA 0.335 54.594 54.000 0.432 0.000 0.828 30 D CB 0.688 41.613 40.800 0.209 0.000 1.035 30 D HN 0.066 nan 8.370 nan 0.000 0.495 31 T N 0.773 115.689 114.554 0.604 0.000 2.809 31 T HA 0.222 4.568 4.350 -0.006 0.000 0.284 31 T C -0.081 174.766 174.700 0.246 0.000 0.992 31 T CA -0.557 61.811 62.100 0.447 0.000 0.957 31 T CB 2.694 71.835 68.868 0.455 0.000 0.942 31 T HN -0.089 nan 8.240 nan 0.000 0.439 32 Q N 2.380 122.110 119.800 -0.117 0.000 2.314 32 Q HA 0.372 4.708 4.340 -0.006 0.000 0.258 32 Q C -0.181 175.706 176.000 -0.189 0.000 0.954 32 Q CA -0.276 55.201 55.803 -0.543 0.000 0.890 32 Q CB 0.387 28.695 28.738 -0.718 0.000 1.210 32 Q HN 0.863 nan 8.270 nan 0.000 0.410 33 F N 2.398 122.122 119.950 -0.378 0.000 2.747 33 F HA 0.309 4.833 4.527 -0.005 0.000 0.305 33 F C -0.427 175.224 175.800 -0.248 0.000 1.065 33 F CA -0.479 57.260 58.000 -0.435 0.000 1.230 33 F CB 0.533 39.113 39.000 -0.699 0.000 1.027 33 F HN 0.194 nan 8.300 nan 0.000 0.607 34 V N 0.906 120.306 119.914 -0.856 0.000 2.962 34 V HA 0.855 4.972 4.120 -0.006 0.000 0.313 34 V C -0.783 175.136 176.094 -0.292 0.000 1.099 34 V CA -1.069 60.961 62.300 -0.449 0.000 0.971 34 V CB 1.750 33.323 31.823 -0.418 0.000 1.028 34 V HN 0.598 nan 8.190 nan 0.000 0.430 35 R N 2.245 122.685 120.500 -0.099 0.000 2.774 35 R HA 0.880 5.216 4.340 -0.006 0.000 0.272 35 R C -2.098 174.281 176.300 0.133 0.000 1.000 35 R CA -0.661 55.417 56.100 -0.037 0.000 0.906 35 R CB 2.171 32.422 30.300 -0.081 0.000 1.227 35 R HN 0.870 nan 8.270 nan 0.000 0.468 36 F N 1.308 121.240 119.950 -0.030 0.000 2.605 36 F HA 0.406 4.926 4.527 -0.011 0.000 0.320 36 F C -1.866 173.965 175.800 0.052 0.000 1.159 36 F CA -0.641 57.387 58.000 0.047 0.000 0.999 36 F CB 2.303 41.388 39.000 0.143 0.000 1.258 36 F HN 0.799 nan 8.300 nan 0.000 0.464 37 D N 2.272 122.328 120.400 -0.573 0.000 2.505 37 D HA 0.293 4.929 4.640 -0.006 0.000 0.249 37 D C 0.523 176.495 176.300 -0.547 0.000 1.082 37 D CA -0.066 53.702 54.000 -0.387 0.000 0.839 37 D CB 2.175 42.841 40.800 -0.224 0.000 1.317 37 D HN 0.431 nan 8.370 nan 0.000 0.497 38 S N 2.096 117.683 115.700 -0.189 0.000 2.447 38 S HA -0.116 4.350 4.470 -0.006 0.000 0.233 38 S C 0.764 175.321 174.600 -0.072 0.000 1.006 38 S CA 0.695 58.860 58.200 -0.058 0.000 0.957 38 S CB 0.019 63.329 63.200 0.183 0.000 0.773 38 S HN 0.438 nan 8.310 nan 0.000 0.507 39 D N 1.799 122.150 120.400 -0.083 0.000 2.349 39 D HA 0.477 5.113 4.640 -0.006 0.000 0.214 39 D C 0.612 176.859 176.300 -0.088 0.000 1.063 39 D CA 0.306 54.270 54.000 -0.061 0.000 0.847 39 D CB 0.350 41.128 40.800 -0.036 0.000 0.933 39 D HN 0.576 nan 8.370 nan 0.000 0.513 40 A N 0.439 123.171 122.820 -0.147 0.000 2.386 40 A HA 0.552 4.868 4.320 -0.006 0.000 0.248 40 A C 1.560 179.081 177.584 -0.106 0.000 1.082 40 A CA 0.215 52.168 52.037 -0.140 0.000 0.789 40 A CB 0.668 19.548 19.000 -0.201 0.000 1.025 40 A HN 0.158 nan 8.150 nan 0.000 0.490 41 A N 1.047 123.822 122.820 -0.076 0.000 1.929 41 A HA -0.011 4.306 4.320 -0.006 0.000 0.216 41 A C 2.370 179.931 177.584 -0.039 0.000 1.176 41 A CA 2.077 54.084 52.037 -0.049 0.000 0.628 41 A CB -0.963 18.013 19.000 -0.040 0.000 0.816 41 A HN 1.559 nan 8.150 nan 0.000 0.444 42 S N -1.897 113.775 115.700 -0.048 0.000 2.387 42 S HA -0.132 4.334 4.470 -0.006 0.000 0.226 42 S C 0.896 175.506 174.600 0.017 0.000 1.026 42 S CA 1.044 59.231 58.200 -0.022 0.000 0.972 42 S CB -0.267 62.913 63.200 -0.034 0.000 0.814 42 S HN 0.518 nan 8.310 nan 0.000 0.477 43 Q N 0.377 120.176 119.800 -0.001 0.000 2.475 43 Q HA -0.133 4.203 4.340 -0.006 0.000 0.280 43 Q C -0.415 175.793 176.000 0.346 0.000 1.234 43 Q CA 0.907 56.777 55.803 0.110 0.000 0.873 43 Q CB -1.462 27.347 28.738 0.119 0.000 1.256 43 Q HN 0.741 nan 8.270 nan 0.000 0.475 44 R N -0.726 119.960 120.500 0.310 0.000 2.867 44 R HA 0.585 4.921 4.340 -0.006 0.000 0.268 44 R C -0.088 176.464 176.300 0.420 0.000 1.014 44 R CA -1.266 55.030 56.100 0.326 0.000 0.946 44 R CB 0.873 31.251 30.300 0.130 0.000 1.208 44 R HN 0.081 nan 8.270 nan 0.000 0.477 45 M N 1.884 121.680 119.600 0.326 0.000 2.219 45 M HA 0.093 4.569 4.480 -0.006 0.000 0.353 45 M C -0.874 175.515 176.300 0.148 0.000 1.304 45 M CA 0.945 56.440 55.300 0.324 0.000 1.115 45 M CB 0.431 33.233 32.600 0.336 0.000 1.664 45 M HN 0.341 nan 8.290 nan 0.000 0.459 46 E N 7.020 127.274 120.200 0.091 0.000 2.187 46 E HA 0.455 4.801 4.350 -0.006 0.000 0.268 46 E C -2.508 174.040 176.600 -0.088 0.000 0.896 46 E CA -2.098 54.236 56.400 -0.109 0.000 0.766 46 E CB 1.018 30.668 29.700 -0.084 0.000 1.142 46 E HN 0.474 nan 8.360 nan 0.000 0.408 47 P HA 0.111 nan 4.420 nan 0.000 0.276 47 P C -0.160 177.076 177.300 -0.107 0.000 1.230 47 P CA -0.311 62.764 63.100 -0.041 0.000 0.776 47 P CB 1.210 32.849 31.700 -0.101 0.000 0.888 48 R N 1.194 121.616 120.500 -0.129 0.000 2.435 48 R HA 0.342 4.678 4.340 -0.006 0.000 0.221 48 R C 0.761 176.946 176.300 -0.193 0.000 0.885 48 R CA -0.018 55.985 56.100 -0.162 0.000 1.018 48 R CB -0.132 30.056 30.300 -0.187 0.000 1.259 48 R HN 0.510 nan 8.270 nan 0.000 0.597 49 A N 1.906 124.546 122.820 -0.301 0.000 2.306 49 A HA 0.578 4.894 4.320 -0.006 0.000 0.330 49 A C -1.838 175.502 177.584 -0.406 0.000 1.146 49 A CA -1.374 50.385 52.037 -0.464 0.000 0.827 49 A CB 1.009 19.382 19.000 -1.045 0.000 1.178 49 A HN -0.142 nan 8.150 nan 0.000 0.490 50 P HA -0.097 nan 4.420 nan 0.000 0.219 50 P C 1.281 178.557 177.300 -0.041 0.000 1.150 50 P CA 1.244 64.289 63.100 -0.093 0.000 0.814 50 P CB -0.051 31.661 31.700 0.020 0.000 0.787 51 W N -1.039 120.283 121.300 0.037 0.000 2.678 51 W HA 0.149 4.805 4.660 -0.006 0.000 0.256 51 W C 1.140 177.681 176.519 0.036 0.000 1.280 51 W CA -0.097 57.264 57.345 0.027 0.000 1.345 51 W CB -1.204 28.253 29.460 -0.004 0.000 1.118 51 W HN -0.113 nan 8.180 nan 0.000 0.629 52 I N 1.906 122.322 120.570 -0.257 0.000 3.251 52 I HA -0.067 4.099 4.170 -0.006 0.000 0.277 52 I C 2.091 178.326 176.117 0.198 0.000 1.268 52 I CA 1.099 62.342 61.300 -0.097 0.000 1.449 52 I CB -0.339 37.505 38.000 -0.260 0.000 1.083 52 I HN -0.104 nan 8.210 nan 0.000 0.464 53 E N 0.178 120.488 120.200 0.182 0.000 2.338 53 E HA -0.228 4.118 4.350 -0.006 0.000 0.197 53 E C 1.658 178.417 176.600 0.264 0.000 1.007 53 E CA 0.828 57.386 56.400 0.264 0.000 0.849 53 E CB -0.066 29.704 29.700 0.117 0.000 0.774 53 E HN 0.713 nan 8.360 nan 0.000 0.506 54 Q N 0.795 120.716 119.800 0.202 0.000 2.482 54 Q HA 0.027 4.363 4.340 -0.006 0.000 0.209 54 Q C 0.071 176.164 176.000 0.155 0.000 0.961 54 Q CA 0.362 56.265 55.803 0.167 0.000 0.945 54 Q CB 0.157 28.979 28.738 0.140 0.000 1.012 54 Q HN 0.024 nan 8.270 nan 0.000 0.515 55 E N 1.663 121.952 120.200 0.149 0.000 2.366 55 E HA 0.259 4.605 4.350 -0.006 0.000 0.266 55 E C 0.225 176.954 176.600 0.215 0.000 1.051 55 E CA 0.216 56.641 56.400 0.042 0.000 0.884 55 E CB 1.034 30.491 29.700 -0.404 0.000 1.006 55 E HN 0.339 nan 8.360 nan 0.000 0.417 56 G N 1.813 110.729 108.800 0.193 0.000 2.563 56 G HA2 0.200 4.156 3.960 -0.006 0.000 0.283 56 G HA3 0.200 4.156 3.960 -0.006 0.000 0.283 56 G C -1.676 173.436 174.900 0.353 0.000 1.309 56 G CA -0.910 44.343 45.100 0.256 0.000 1.022 56 G HN 0.286 nan 8.290 nan 0.000 0.501 57 P HA -0.019 nan 4.420 nan 0.000 0.220 57 P C 1.631 179.082 177.300 0.252 0.000 1.148 57 P CA 0.710 63.998 63.100 0.313 0.000 0.803 57 P CB 0.291 32.114 31.700 0.205 0.000 0.782 58 E N -1.205 119.118 120.200 0.205 0.000 2.085 58 E HA -0.224 4.122 4.350 -0.006 0.000 0.194 58 E C 1.938 178.636 176.600 0.163 0.000 0.994 58 E CA 1.302 57.803 56.400 0.168 0.000 0.801 58 E CB -0.784 29.015 29.700 0.165 0.000 0.743 58 E HN 0.374 nan 8.360 nan 0.000 0.453 59 Y N -0.441 119.877 120.300 0.030 0.000 2.163 59 Y HA -0.208 4.340 4.550 -0.004 0.000 0.288 59 Y C 2.070 177.882 175.900 -0.147 0.000 1.136 59 Y CA 1.683 59.712 58.100 -0.117 0.000 1.147 59 Y CB -0.608 37.700 38.460 -0.254 0.000 0.987 59 Y HN 0.012 nan 8.280 nan 0.000 0.509 60 W N 0.683 122.064 121.300 0.136 0.000 2.381 60 W HA -0.124 4.531 4.660 -0.008 0.000 0.301 60 W C 1.956 178.451 176.519 -0.040 0.000 1.205 60 W CA 1.090 58.451 57.345 0.027 0.000 1.285 60 W CB -0.336 29.202 29.460 0.129 0.000 1.133 60 W HN 0.064 nan 8.180 nan 0.000 0.521 61 D N -0.735 119.791 120.400 0.211 0.000 2.178 61 D HA -0.088 4.548 4.640 -0.006 0.000 0.202 61 D C 2.382 178.696 176.300 0.023 0.000 0.974 61 D CA 1.641 55.708 54.000 0.111 0.000 0.841 61 D CB -0.880 39.983 40.800 0.105 0.000 0.953 61 D HN 0.165 nan 8.370 nan 0.000 0.478 62 G N 0.406 109.188 108.800 -0.031 0.000 2.403 62 G HA2 -0.185 3.772 3.960 -0.006 0.000 0.216 62 G HA3 -0.185 3.772 3.960 -0.006 0.000 0.216 62 G C 1.488 176.288 174.900 -0.167 0.000 1.154 62 G CA 0.249 45.294 45.100 -0.091 0.000 0.784 62 G HN 0.117 nan 8.290 nan 0.000 0.538 63 E N 0.503 120.537 120.200 -0.276 0.000 2.216 63 E HA -0.042 4.304 4.350 -0.006 0.000 0.192 63 E C 2.668 179.176 176.600 -0.154 0.000 0.988 63 E CA 0.869 57.089 56.400 -0.301 0.000 0.834 63 E CB -0.326 29.058 29.700 -0.528 0.000 0.772 63 E HN 0.311 nan 8.360 nan 0.000 0.479 64 T N 1.731 116.246 114.554 -0.065 0.000 2.737 64 T HA -0.146 4.201 4.350 -0.006 0.000 0.265 64 T C 1.919 176.549 174.700 -0.116 0.000 1.038 64 T CA 1.594 63.662 62.100 -0.054 0.000 1.144 64 T CB -0.139 68.761 68.868 0.054 0.000 0.866 64 T HN 0.317 nan 8.240 nan 0.000 0.434 65 R N 1.499 121.955 120.500 -0.074 0.000 2.189 65 R HA 0.256 4.592 4.340 -0.006 0.000 0.223 65 R C 2.412 178.659 176.300 -0.088 0.000 1.092 65 R CA 1.103 57.160 56.100 -0.072 0.000 0.989 65 R CB -0.406 29.868 30.300 -0.043 0.000 0.876 65 R HN 0.321 nan 8.270 nan 0.000 0.457 66 A N 1.302 124.068 122.820 -0.090 0.000 1.874 66 A HA -0.020 4.296 4.320 -0.006 0.000 0.214 66 A C 2.257 179.872 177.584 0.051 0.000 1.189 66 A CA 1.103 53.120 52.037 -0.032 0.000 0.615 66 A CB -0.614 18.355 19.000 -0.052 0.000 0.830 66 A HN 0.178 nan 8.150 nan 0.000 0.443 67 V N 0.103 119.955 119.914 -0.103 0.000 2.626 67 V HA -0.195 3.921 4.120 -0.006 0.000 0.252 67 V C 2.277 178.197 176.094 -0.289 0.000 1.067 67 V CA 2.373 64.579 62.300 -0.158 0.000 1.081 67 V CB -0.566 31.049 31.823 -0.346 0.000 0.686 67 V HN 0.578 nan 8.190 nan 0.000 0.468 68 K N -0.100 120.097 120.400 -0.339 0.000 2.097 68 K HA -0.066 4.250 4.320 -0.006 0.000 0.205 68 K C 2.218 178.709 176.600 -0.182 0.000 1.050 68 K CA 1.381 57.519 56.287 -0.249 0.000 0.938 68 K CB -0.342 32.073 32.500 -0.142 0.000 0.718 68 K HN 0.553 nan 8.250 nan 0.000 0.442 69 A N 0.967 123.698 122.820 -0.147 0.000 1.930 69 A HA -0.160 4.156 4.320 -0.006 0.000 0.217 69 A C 1.785 179.218 177.584 -0.252 0.000 1.175 69 A CA 1.155 53.085 52.037 -0.178 0.000 0.627 69 A CB -0.622 18.274 19.000 -0.174 0.000 0.815 69 A HN 0.291 nan 8.150 nan 0.000 0.443 70 H N -0.823 118.096 119.070 -0.251 0.000 2.353 70 H HA -0.104 4.448 4.556 -0.006 0.000 0.300 70 H C 2.633 177.725 175.328 -0.392 0.000 1.090 70 H CA 1.687 57.576 56.048 -0.265 0.000 1.327 70 H CB -0.120 29.595 29.762 -0.078 0.000 1.383 70 H HN 0.574 nan 8.280 nan 0.000 0.508 71 S N 0.314 115.668 115.700 -0.577 0.000 2.368 71 S HA -0.192 4.274 4.470 -0.006 0.000 0.225 71 S C 2.186 176.528 174.600 -0.430 0.000 1.030 71 S CA 1.605 59.154 58.200 -1.085 0.000 0.999 71 S CB 0.019 62.752 63.200 -0.778 0.000 0.844 71 S HN 0.303 nan 8.310 nan 0.000 0.459 72 Q N 0.744 120.380 119.800 -0.272 0.000 2.119 72 Q HA -0.035 4.302 4.340 -0.006 0.000 0.201 72 Q C 2.002 177.903 176.000 -0.165 0.000 0.972 72 Q CA 2.317 58.021 55.803 -0.166 0.000 0.847 72 Q CB -1.028 27.628 28.738 -0.136 0.000 0.903 72 Q HN 0.572 nan 8.270 nan 0.000 0.433 73 T N -0.513 113.890 114.554 -0.252 0.000 2.708 73 T HA -0.149 4.197 4.350 -0.006 0.000 0.266 73 T C 1.202 175.772 174.700 -0.216 0.000 1.037 73 T CA 1.838 63.766 62.100 -0.286 0.000 1.146 73 T CB -0.435 68.156 68.868 -0.462 0.000 0.865 73 T HN 0.548 nan 8.240 nan 0.000 0.435 74 H N -0.005 119.063 119.070 -0.003 0.000 2.529 74 H HA 0.201 4.753 4.556 -0.007 0.000 0.277 74 H C 2.470 177.854 175.328 0.094 0.000 0.999 74 H CA 0.614 56.732 56.048 0.117 0.000 1.256 74 H CB 0.113 30.046 29.762 0.285 0.000 1.402 74 H HN 0.143 nan 8.280 nan 0.000 0.566 75 R N 0.623 121.190 120.500 0.111 0.000 2.075 75 R HA -0.097 4.240 4.340 -0.006 0.000 0.232 75 R C 1.695 178.017 176.300 0.037 0.000 1.126 75 R CA 1.151 57.298 56.100 0.078 0.000 0.963 75 R CB -0.094 30.224 30.300 0.030 0.000 0.858 75 R HN 0.160 nan 8.270 nan 0.000 0.435 76 V N 1.463 121.373 119.914 -0.007 0.000 2.427 76 V HA -0.197 3.919 4.120 -0.006 0.000 0.248 76 V C 1.537 177.600 176.094 -0.052 0.000 1.051 76 V CA 1.916 64.192 62.300 -0.041 0.000 1.048 76 V CB -0.474 31.310 31.823 -0.065 0.000 0.666 76 V HN 0.327 nan 8.190 nan 0.000 0.456 77 D N 0.277 120.668 120.400 -0.014 0.000 2.149 77 D HA -0.143 4.493 4.640 -0.006 0.000 0.198 77 D C 2.094 178.366 176.300 -0.047 0.000 0.990 77 D CA 1.148 55.135 54.000 -0.021 0.000 0.839 77 D CB -0.280 40.588 40.800 0.114 0.000 0.948 77 D HN 0.336 nan 8.370 nan 0.000 0.460 78 L N 0.206 121.454 121.223 0.041 0.000 2.046 78 L HA -0.084 4.253 4.340 -0.006 0.000 0.208 78 L C 2.497 179.350 176.870 -0.029 0.000 1.077 78 L CA 1.521 56.398 54.840 0.062 0.000 0.747 78 L CB -0.512 41.627 42.059 0.132 0.000 0.896 78 L HN 0.106 nan 8.230 nan 0.000 0.432 79 G N -1.427 107.339 108.800 -0.057 0.000 2.421 79 G HA2 -0.167 3.789 3.960 -0.006 0.000 0.217 79 G HA3 -0.167 3.789 3.960 -0.006 0.000 0.217 79 G C 1.554 176.331 174.900 -0.206 0.000 1.143 79 G CA 1.037 46.079 45.100 -0.097 0.000 0.784 79 G HN 0.312 nan 8.290 nan 0.000 0.541 80 T N 1.294 115.676 114.554 -0.287 0.000 2.857 80 T HA 0.032 4.378 4.350 -0.006 0.000 0.266 80 T C 2.374 176.585 174.700 -0.815 0.000 1.048 80 T CA 0.580 62.355 62.100 -0.541 0.000 1.139 80 T CB -0.099 68.471 68.868 -0.497 0.000 0.874 80 T HN 0.132 nan 8.240 nan 0.000 0.455 81 L N 1.104 122.003 121.223 -0.540 0.000 2.109 81 L HA 0.041 4.377 4.340 -0.006 0.000 0.207 81 L C 2.914 179.626 176.870 -0.264 0.000 1.086 81 L CA 0.902 55.449 54.840 -0.489 0.000 0.760 81 L CB -0.434 41.163 42.059 -0.770 0.000 0.910 81 L HN 0.235 nan 8.230 nan 0.000 0.437 82 R N 0.362 120.736 120.500 -0.209 0.000 2.148 82 R HA -0.081 4.256 4.340 -0.006 0.000 0.227 82 R C 1.935 178.196 176.300 -0.065 0.000 1.103 82 R CA 1.479 57.518 56.100 -0.101 0.000 0.983 82 R CB -0.640 29.602 30.300 -0.096 0.000 0.874 82 R HN 0.277 nan 8.270 nan 0.000 0.451 83 G N -0.044 108.661 108.800 -0.159 0.000 2.430 83 G HA2 -0.174 3.783 3.960 -0.006 0.000 0.216 83 G HA3 -0.174 3.783 3.960 -0.006 0.000 0.216 83 G C 0.743 175.611 174.900 -0.054 0.000 1.146 83 G CA 0.048 45.071 45.100 -0.128 0.000 0.793 83 G HN 0.215 nan 8.290 nan 0.000 0.537 84 Y N 0.131 120.328 120.300 -0.172 0.000 2.163 84 Y HA 0.007 4.557 4.550 0.001 0.000 0.288 84 Y C 2.074 177.776 175.900 -0.330 0.000 1.136 84 Y CA 0.150 58.066 58.100 -0.308 0.000 1.147 84 Y CB -0.714 37.452 38.460 -0.490 0.000 0.987 84 Y HN 0.291 nan 8.280 nan 0.000 0.509 85 Y N 0.011 120.378 120.300 0.112 0.000 2.461 85 Y HA 0.135 4.680 4.550 -0.008 0.000 0.277 85 Y C 0.341 176.279 175.900 0.064 0.000 1.182 85 Y CA -0.399 57.755 58.100 0.091 0.000 1.276 85 Y CB -0.534 37.999 38.460 0.123 0.000 1.087 85 Y HN 0.075 nan 8.280 nan 0.000 0.519 86 N N 1.837 120.622 118.700 0.140 0.000 2.714 86 N HA -0.223 4.513 4.740 -0.006 0.000 0.253 86 N C -0.805 174.766 175.510 0.102 0.000 1.024 86 N CA 0.746 53.851 53.050 0.092 0.000 0.726 86 N CB -1.201 37.331 38.487 0.075 0.000 0.908 86 N HN 0.554 nan 8.380 nan 0.000 0.542 87 Q N -0.193 119.666 119.800 0.097 0.000 2.257 87 Q HA 0.501 4.837 4.340 -0.006 0.000 0.262 87 Q C 0.457 176.509 176.000 0.087 0.000 0.997 87 Q CA -0.738 55.127 55.803 0.103 0.000 0.873 87 Q CB 1.320 30.111 28.738 0.088 0.000 1.312 87 Q HN 0.413 nan 8.270 nan 0.000 0.450 88 S N 0.362 116.129 115.700 0.112 0.000 2.600 88 S HA 0.083 4.549 4.470 -0.006 0.000 0.265 88 S C 0.390 175.062 174.600 0.120 0.000 1.325 88 S CA -0.500 57.757 58.200 0.094 0.000 1.002 88 S CB 0.747 63.996 63.200 0.081 0.000 0.921 88 S HN 0.675 nan 8.310 nan 0.000 0.554 89 E N 0.305 120.556 120.200 0.086 0.000 2.489 89 E HA 0.132 4.478 4.350 -0.006 0.000 0.193 89 E C 1.705 178.356 176.600 0.086 0.000 1.057 89 E CA 0.395 56.848 56.400 0.088 0.000 0.866 89 E CB -0.110 29.622 29.700 0.055 0.000 0.916 89 E HN 0.780 nan 8.360 nan 0.000 0.500 90 A N 1.286 124.151 122.820 0.075 0.000 2.123 90 A HA 0.139 4.455 4.320 -0.006 0.000 0.214 90 A C 1.355 178.961 177.584 0.036 0.000 1.152 90 A CA 0.619 52.685 52.037 0.048 0.000 0.728 90 A CB 0.050 19.072 19.000 0.035 0.000 0.814 90 A HN 0.191 nan 8.150 nan 0.000 0.464 91 G N -0.468 108.368 108.800 0.061 0.000 2.367 91 G HA2 0.434 4.391 3.960 -0.006 0.000 0.314 91 G HA3 0.434 4.391 3.960 -0.006 0.000 0.314 91 G C -0.194 174.632 174.900 -0.123 0.000 1.130 91 G CA 0.108 45.181 45.100 -0.046 0.000 0.864 91 G HN 0.172 nan 8.290 nan 0.000 0.486 92 S N 0.599 116.156 115.700 -0.239 0.000 2.565 92 S HA 0.519 4.985 4.470 -0.006 0.000 0.274 92 S C -0.494 173.816 174.600 -0.483 0.000 1.309 92 S CA -0.465 57.617 58.200 -0.197 0.000 1.043 92 S CB 0.264 63.396 63.200 -0.113 0.000 0.939 92 S HN 0.626 nan 8.310 nan 0.000 0.504 93 H N 0.722 119.786 119.070 -0.010 0.000 2.851 93 H HA 0.462 5.013 4.556 -0.007 0.000 0.372 93 H C -0.707 174.601 175.328 -0.033 0.000 1.158 93 H CA -0.627 55.374 56.048 -0.078 0.000 1.159 93 H CB 1.947 31.693 29.762 -0.026 0.000 1.757 93 H HN 0.482 nan 8.280 nan 0.000 0.546 94 T N 2.193 116.747 114.554 -0.000 0.000 2.792 94 T HA 0.436 4.783 4.350 -0.006 0.000 0.280 94 T C -0.600 174.171 174.700 0.117 0.000 0.990 94 T CA -0.733 61.394 62.100 0.045 0.000 0.960 94 T CB 0.983 69.844 68.868 -0.010 0.000 0.939 94 T HN 0.221 nan 8.240 nan 0.000 0.439 95 V N 4.235 124.275 119.914 0.209 0.000 2.357 95 V HA 0.396 4.512 4.120 -0.006 0.000 0.284 95 V C -0.152 176.047 176.094 0.176 0.000 1.018 95 V CA -0.798 61.669 62.300 0.278 0.000 0.841 95 V CB 1.392 33.417 31.823 0.338 0.000 0.991 95 V HN 0.818 nan 8.190 nan 0.000 0.437 96 Q N 4.006 123.910 119.800 0.173 0.000 2.293 96 Q HA 0.642 4.978 4.340 -0.006 0.000 0.261 96 Q C -0.477 175.562 176.000 0.065 0.000 0.960 96 Q CA -0.568 55.299 55.803 0.105 0.000 0.882 96 Q CB 2.708 31.507 28.738 0.101 0.000 1.275 96 Q HN 0.628 nan 8.270 nan 0.000 0.445 97 R N 2.924 123.419 120.500 -0.008 0.000 2.628 97 R HA 0.561 4.897 4.340 -0.006 0.000 0.288 97 R C -1.624 174.707 176.300 0.051 0.000 0.980 97 R CA -0.550 55.443 56.100 -0.180 0.000 0.891 97 R CB 1.530 31.606 30.300 -0.374 0.000 1.188 97 R HN 0.576 nan 8.270 nan 0.000 0.450 98 M N 5.415 125.007 119.600 -0.013 0.000 2.326 98 M HA 0.325 4.801 4.480 -0.006 0.000 0.292 98 M C -2.105 174.262 176.300 0.111 0.000 1.081 98 M CA -0.674 54.617 55.300 -0.015 0.000 0.919 98 M CB 1.863 34.454 32.600 -0.016 0.000 1.634 98 M HN 0.721 nan 8.290 nan 0.000 0.451 99 Y N 1.871 122.271 120.300 0.165 0.000 2.562 99 Y HA 0.942 5.487 4.550 -0.008 0.000 0.345 99 Y C -0.578 175.530 175.900 0.347 0.000 1.045 99 Y CA -0.585 57.709 58.100 0.323 0.000 1.028 99 Y CB 1.370 40.117 38.460 0.478 0.000 1.297 99 Y HN 0.885 nan 8.280 nan 0.000 0.463 100 G N -0.356 108.846 108.800 0.671 0.000 2.321 100 G HA2 0.488 4.444 3.960 -0.006 0.000 0.296 100 G HA3 0.488 4.444 3.960 -0.006 0.000 0.296 100 G C -1.648 173.559 174.900 0.510 0.000 1.287 100 G CA -0.421 45.000 45.100 0.535 0.000 0.846 100 G HN 1.617 nan 8.290 nan 0.000 0.508 101 c N -0.902 117.924 118.600 0.376 0.000 2.898 101 c HA 0.909 5.475 4.570 -0.006 0.000 0.304 101 c C -1.365 172.840 174.090 0.191 0.000 1.237 101 c CA -1.164 55.349 56.329 0.307 0.000 1.529 101 c CB 1.724 44.433 42.510 0.331 0.000 2.021 101 c HN 0.693 nan 8.230 nan 0.000 0.474 102 D N 1.162 121.586 120.400 0.040 0.000 2.350 102 D HA 0.650 5.286 4.640 -0.006 0.000 0.245 102 D C -0.100 176.147 176.300 -0.088 0.000 1.036 102 D CA -0.079 53.920 54.000 -0.001 0.000 0.848 102 D CB 2.133 42.941 40.800 0.014 0.000 1.307 102 D HN 0.892 nan 8.370 nan 0.000 0.469 103 V N -1.036 118.874 119.914 -0.006 0.000 2.919 103 V HA 0.974 5.091 4.120 -0.006 0.000 0.316 103 V C 0.674 176.799 176.094 0.051 0.000 1.077 103 V CA -0.730 61.587 62.300 0.028 0.000 0.977 103 V CB 1.521 33.380 31.823 0.061 0.000 1.039 103 V HN 0.481 nan 8.190 nan 0.000 0.441 104 G N 1.059 109.908 108.800 0.081 0.000 2.509 104 G HA2 0.390 4.347 3.960 -0.006 0.000 0.269 104 G HA3 0.390 4.347 3.960 -0.006 0.000 0.269 104 G C 0.965 175.956 174.900 0.152 0.000 1.416 104 G CA 0.079 45.223 45.100 0.073 0.000 1.052 104 G HN 1.510 nan 8.290 nan 0.000 0.542 105 S N -0.836 114.919 115.700 0.093 0.000 2.555 105 S HA -0.074 4.393 4.470 -0.006 0.000 0.230 105 S C 1.071 175.728 174.600 0.094 0.000 0.978 105 S CA 1.404 59.662 58.200 0.098 0.000 0.934 105 S CB -0.040 63.174 63.200 0.024 0.000 0.766 105 S HN 0.613 nan 8.310 nan 0.000 0.533 106 D N -1.576 118.893 120.400 0.115 0.000 2.395 106 D HA 0.032 4.668 4.640 -0.006 0.000 0.213 106 D C -0.254 176.173 176.300 0.211 0.000 1.110 106 D CA -0.582 53.459 54.000 0.068 0.000 0.835 106 D CB -0.799 40.026 40.800 0.041 0.000 0.965 106 D HN 0.321 nan 8.370 nan 0.000 0.505 107 W N 1.218 122.545 121.300 0.044 0.000 4.141 107 W HA -0.229 4.427 4.660 -0.005 0.000 0.336 107 W C -0.287 176.260 176.519 0.047 0.000 1.258 107 W CA -0.493 56.882 57.345 0.049 0.000 0.747 107 W CB -2.559 26.915 29.460 0.023 0.000 2.338 107 W HN 0.094 nan 8.180 nan 0.000 1.410 108 R N -0.018 120.623 120.500 0.234 0.000 2.604 108 R HA 0.477 4.813 4.340 -0.006 0.000 0.287 108 R C 0.175 176.574 176.300 0.165 0.000 0.970 108 R CA -1.293 54.914 56.100 0.178 0.000 0.946 108 R CB 0.871 31.253 30.300 0.136 0.000 1.127 108 R HN -0.162 nan 8.270 nan 0.000 0.473 109 F N 2.775 122.748 119.950 0.038 0.000 2.623 109 F HA -0.100 4.423 4.527 -0.007 0.000 0.383 109 F C 0.323 176.132 175.800 0.016 0.000 1.077 109 F CA 0.779 58.790 58.000 0.019 0.000 1.268 109 F CB 0.399 39.400 39.000 0.000 0.000 1.053 109 F HN 0.440 nan 8.300 nan 0.000 0.571 110 L N 4.420 125.227 121.223 -0.692 0.000 2.614 110 L HA 0.346 4.682 4.340 -0.006 0.000 0.185 110 L C 0.418 176.816 176.870 -0.788 0.000 1.098 110 L CA -0.172 54.360 54.840 -0.514 0.000 0.852 110 L CB 0.143 42.048 42.059 -0.256 0.000 1.213 110 L HN 0.415 nan 8.230 nan 0.000 0.491 111 R N -0.584 119.346 120.500 -0.950 0.000 2.725 111 R HA 0.591 4.927 4.340 -0.006 0.000 0.277 111 R C -0.896 174.982 176.300 -0.703 0.000 0.987 111 R CA -0.516 55.142 56.100 -0.738 0.000 0.901 111 R CB 2.155 32.178 30.300 -0.462 0.000 1.207 111 R HN 0.088 nan 8.270 nan 0.000 0.463 112 G N 1.409 109.971 108.800 -0.396 0.000 2.542 112 G HA2 0.621 4.577 3.960 -0.006 0.000 0.311 112 G HA3 0.621 4.577 3.960 -0.006 0.000 0.311 112 G C -1.624 173.094 174.900 -0.302 0.000 1.298 112 G CA -0.305 44.776 45.100 -0.032 0.000 0.973 112 G HN 0.365 nan 8.290 nan 0.000 0.487 113 Y N -0.412 120.045 120.300 0.262 0.000 2.499 113 Y HA 0.650 5.196 4.550 -0.007 0.000 0.347 113 Y C -0.205 175.944 175.900 0.415 0.000 0.987 113 Y CA -0.850 57.412 58.100 0.269 0.000 1.044 113 Y CB 2.990 41.571 38.460 0.202 0.000 1.245 113 Y HN 0.768 nan 8.280 nan 0.000 0.461 114 H N 1.998 121.338 119.070 0.451 0.000 3.289 114 H HA 0.352 4.903 4.556 -0.007 0.000 0.330 114 H C -1.705 173.945 175.328 0.536 0.000 1.187 114 H CA -0.535 55.804 56.048 0.484 0.000 1.601 114 H CB 0.753 30.772 29.762 0.427 0.000 1.997 114 H HN 0.702 nan 8.280 nan 0.000 0.489 115 Q N 3.455 123.382 119.800 0.212 0.000 2.418 115 Q HA 0.413 4.749 4.340 -0.006 0.000 0.282 115 Q C -1.669 174.441 176.000 0.183 0.000 1.044 115 Q CA -1.157 54.846 55.803 0.334 0.000 0.813 115 Q CB 2.475 31.414 28.738 0.335 0.000 1.428 115 Q HN 0.382 nan 8.270 nan 0.000 0.402 116 Y N -0.224 120.266 120.300 0.317 0.000 2.562 116 Y HA 0.832 5.378 4.550 -0.008 0.000 0.343 116 Y C -0.558 175.531 175.900 0.315 0.000 1.025 116 Y CA -0.612 57.679 58.100 0.319 0.000 1.082 116 Y CB 2.803 41.505 38.460 0.403 0.000 1.264 116 Y HN 0.893 nan 8.280 nan 0.000 0.478 117 A N 1.510 124.584 122.820 0.423 0.000 2.455 117 A HA 0.630 4.946 4.320 -0.006 0.000 0.300 117 A C -2.525 175.265 177.584 0.342 0.000 1.040 117 A CA -0.598 51.646 52.037 0.345 0.000 0.697 117 A CB 0.967 20.101 19.000 0.224 0.000 1.265 117 A HN 0.612 nan 8.150 nan 0.000 0.407 118 Y N 1.861 122.252 120.300 0.151 0.000 2.326 118 Y HA 0.427 4.973 4.550 -0.008 0.000 0.331 118 Y C -0.076 175.849 175.900 0.042 0.000 0.962 118 Y CA -0.823 57.317 58.100 0.066 0.000 1.167 118 Y CB 0.993 39.452 38.460 -0.001 0.000 1.148 118 Y HN 0.890 nan 8.280 nan 0.000 0.463 119 D N 4.326 124.523 120.400 -0.338 0.000 2.837 119 D HA -0.215 4.422 4.640 -0.006 0.000 0.230 119 D C 1.229 177.464 176.300 -0.107 0.000 1.152 119 D CA 1.853 55.682 54.000 -0.285 0.000 0.736 119 D CB -1.163 39.392 40.800 -0.409 0.000 1.084 119 D HN 1.176 nan 8.370 nan 0.000 0.429 120 G N -0.980 107.804 108.800 -0.027 0.000 2.358 120 G HA2 -0.357 3.600 3.960 -0.006 0.000 0.224 120 G HA3 -0.357 3.600 3.960 -0.006 0.000 0.224 120 G C 0.459 175.391 174.900 0.054 0.000 1.073 120 G CA 0.565 45.671 45.100 0.010 0.000 0.635 120 G HN 0.518 nan 8.290 nan 0.000 0.509 121 K N 2.210 122.649 120.400 0.065 0.000 2.237 121 K HA 0.472 4.789 4.320 -0.006 0.000 0.270 121 K C 0.006 176.718 176.600 0.187 0.000 1.015 121 K CA -0.362 55.990 56.287 0.108 0.000 0.949 121 K CB 0.361 32.917 32.500 0.094 0.000 0.976 121 K HN 0.198 nan 8.250 nan 0.000 0.472 122 D N 2.078 122.590 120.400 0.186 0.000 2.423 122 D HA -0.016 4.621 4.640 -0.006 0.000 0.238 122 D C -0.006 176.488 176.300 0.323 0.000 1.142 122 D CA 0.386 54.529 54.000 0.239 0.000 0.884 122 D CB 0.489 41.399 40.800 0.184 0.000 1.199 122 D HN 0.518 nan 8.370 nan 0.000 0.438 123 Y N 1.368 121.803 120.300 0.225 0.000 3.127 123 Y HA 0.389 4.937 4.550 -0.004 0.000 0.196 123 Y C -0.099 175.898 175.900 0.162 0.000 0.920 123 Y CA -0.103 58.121 58.100 0.206 0.000 1.664 123 Y CB 0.529 39.136 38.460 0.245 0.000 1.399 123 Y HN 0.385 nan 8.280 nan 0.000 0.435 124 I N 1.187 121.926 120.570 0.281 0.000 2.619 124 I HA 0.704 4.871 4.170 -0.006 0.000 0.292 124 I C -1.678 174.749 176.117 0.517 0.000 1.100 124 I CA -0.913 60.517 61.300 0.217 0.000 1.043 124 I CB 1.933 39.918 38.000 -0.025 0.000 1.239 124 I HN 0.288 nan 8.210 nan 0.000 0.420 125 A N 6.601 129.742 122.820 0.536 0.000 2.486 125 A HA 0.639 4.955 4.320 -0.006 0.000 0.300 125 A C -1.754 176.174 177.584 0.573 0.000 1.048 125 A CA -0.541 51.834 52.037 0.563 0.000 0.696 125 A CB 1.617 20.837 19.000 0.367 0.000 1.278 125 A HN 0.665 nan 8.150 nan 0.000 0.405 126 L N 1.874 123.374 121.223 0.460 0.000 2.360 126 L HA 0.372 4.708 4.340 -0.006 0.000 0.276 126 L C 0.483 177.355 176.870 0.002 0.000 1.121 126 L CA 0.335 55.156 54.840 -0.032 0.000 0.845 126 L CB 0.312 42.268 42.059 -0.172 0.000 1.143 126 L HN 0.736 nan 8.230 nan 0.000 0.452 127 K N 2.885 123.233 120.400 -0.087 0.000 2.132 127 K HA 0.045 4.361 4.320 -0.006 0.000 0.240 127 K C 0.820 177.382 176.600 -0.062 0.000 1.036 127 K CA -0.092 56.174 56.287 -0.036 0.000 0.888 127 K CB 0.531 33.009 32.500 -0.036 0.000 1.071 127 K HN 0.697 nan 8.250 nan 0.000 0.502 128 E N 0.848 121.024 120.200 -0.041 0.000 2.265 128 E HA -0.205 4.142 4.350 -0.006 0.000 0.196 128 E C 0.780 177.355 176.600 -0.043 0.000 0.996 128 E CA 1.548 57.914 56.400 -0.056 0.000 0.832 128 E CB 0.135 29.813 29.700 -0.037 0.000 0.756 128 E HN 0.521 nan 8.360 nan 0.000 0.491 129 D N -0.319 120.053 120.400 -0.045 0.000 2.363 129 D HA -0.132 4.505 4.640 -0.006 0.000 0.220 129 D C 1.062 177.327 176.300 -0.058 0.000 0.994 129 D CA 0.250 54.227 54.000 -0.038 0.000 0.890 129 D CB -0.287 40.490 40.800 -0.038 0.000 0.906 129 D HN 0.302 nan 8.370 nan 0.000 0.530 130 L N -1.628 119.537 121.223 -0.097 0.000 4.429 130 L HA -0.297 4.040 4.340 -0.006 0.000 0.422 130 L C 1.177 177.930 176.870 -0.196 0.000 1.149 130 L CA 0.708 55.464 54.840 -0.139 0.000 0.972 130 L CB -1.572 40.449 42.059 -0.063 0.000 2.059 130 L HN 0.157 nan 8.230 nan 0.000 0.870 131 R N -1.867 118.512 120.500 -0.202 0.000 2.513 131 R HA 0.296 4.632 4.340 -0.006 0.000 0.245 131 R C 0.458 176.609 176.300 -0.248 0.000 0.908 131 R CA 0.249 56.242 56.100 -0.178 0.000 1.023 131 R CB 0.991 31.243 30.300 -0.081 0.000 1.338 131 R HN 0.185 nan 8.270 nan 0.000 0.575 132 S N -0.236 115.284 115.700 -0.301 0.000 2.621 132 S HA 0.461 4.927 4.470 -0.006 0.000 0.302 132 S C -1.289 173.084 174.600 -0.378 0.000 1.093 132 S CA -0.618 57.445 58.200 -0.229 0.000 1.017 132 S CB 1.404 64.555 63.200 -0.082 0.000 1.077 132 S HN 0.121 nan 8.310 nan 0.000 0.517 133 W N 0.598 121.937 121.300 0.066 0.000 2.666 133 W HA 0.449 5.107 4.660 -0.003 0.000 0.334 133 W C -0.466 176.077 176.519 0.039 0.000 1.051 133 W CA -0.673 56.725 57.345 0.088 0.000 1.224 133 W CB 1.552 31.066 29.460 0.089 0.000 1.405 133 W HN 0.369 nan 8.180 nan 0.000 0.513 134 T N 2.602 117.355 114.554 0.332 0.000 2.821 134 T HA 0.580 4.926 4.350 -0.006 0.000 0.307 134 T C -0.152 174.612 174.700 0.107 0.000 1.034 134 T CA -0.497 61.708 62.100 0.175 0.000 0.953 134 T CB 0.636 69.597 68.868 0.156 0.000 0.968 134 T HN 0.476 nan 8.240 nan 0.000 0.462 135 A N 2.277 125.096 122.820 -0.002 0.000 2.274 135 A HA 0.756 5.073 4.320 -0.006 0.000 0.309 135 A C 1.336 178.861 177.584 -0.098 0.000 1.226 135 A CA -0.595 51.358 52.037 -0.140 0.000 0.853 135 A CB 0.442 19.300 19.000 -0.235 0.000 1.146 135 A HN 0.924 nan 8.150 nan 0.000 0.518 136 A N 2.509 125.264 122.820 -0.109 0.000 1.898 136 A HA 0.257 4.573 4.320 -0.006 0.000 0.214 136 A C 0.756 178.328 177.584 -0.021 0.000 1.183 136 A CA 1.762 53.788 52.037 -0.020 0.000 0.622 136 A CB -0.335 18.694 19.000 0.049 0.000 0.824 136 A HN 0.900 nan 8.150 nan 0.000 0.444 137 D N -4.071 116.287 120.400 -0.069 0.000 2.758 137 D HA 0.425 5.061 4.640 -0.006 0.000 0.279 137 D C 0.624 176.846 176.300 -0.130 0.000 1.111 137 D CA -0.728 53.251 54.000 -0.036 0.000 1.109 137 D CB 0.140 40.995 40.800 0.092 0.000 1.428 137 D HN -0.164 nan 8.370 nan 0.000 0.586 138 M N -0.180 119.355 119.600 -0.109 0.000 2.296 138 M HA 0.059 4.535 4.480 -0.006 0.000 0.265 138 M C 1.879 178.008 176.300 -0.285 0.000 1.064 138 M CA 1.252 56.456 55.300 -0.160 0.000 1.109 138 M CB -1.185 31.350 32.600 -0.107 0.000 1.396 138 M HN 0.699 nan 8.290 nan 0.000 0.430 139 A N -0.139 122.469 122.820 -0.353 0.000 1.968 139 A HA 0.120 4.436 4.320 -0.006 0.000 0.217 139 A C 2.319 179.530 177.584 -0.623 0.000 1.169 139 A CA 1.572 53.248 52.037 -0.601 0.000 0.638 139 A CB -0.598 17.919 19.000 -0.807 0.000 0.812 139 A HN 0.452 nan 8.150 nan 0.000 0.446 140 A N -1.285 121.195 122.820 -0.567 0.000 2.066 140 A HA -0.070 4.246 4.320 -0.006 0.000 0.218 140 A C 2.036 179.221 177.584 -0.664 0.000 1.157 140 A CA 1.131 52.617 52.037 -0.918 0.000 0.670 140 A CB -0.309 18.066 19.000 -1.042 0.000 0.804 140 A HN 0.468 nan 8.150 nan 0.000 0.453 141 Q N -0.285 119.222 119.800 -0.488 0.000 2.167 141 Q HA -0.117 4.220 4.340 -0.006 0.000 0.202 141 Q C 2.052 177.798 176.000 -0.424 0.000 0.970 141 Q CA 1.947 57.484 55.803 -0.443 0.000 0.855 141 Q CB -0.633 27.952 28.738 -0.256 0.000 0.911 141 Q HN 0.699 nan 8.270 nan 0.000 0.438 142 T N 0.447 114.765 114.554 -0.394 0.000 2.746 142 T HA -0.100 4.246 4.350 -0.006 0.000 0.267 142 T C 1.898 176.371 174.700 -0.377 0.000 1.039 142 T CA 1.745 63.652 62.100 -0.322 0.000 1.142 142 T CB -0.318 68.227 68.868 -0.539 0.000 0.866 142 T HN 0.295 nan 8.240 nan 0.000 0.444 143 T N 1.579 115.803 114.554 -0.550 0.000 2.777 143 T HA -0.042 4.305 4.350 -0.006 0.000 0.266 143 T C 1.944 176.051 174.700 -0.988 0.000 1.040 143 T CA 1.064 62.701 62.100 -0.772 0.000 1.141 143 T CB -0.139 68.237 68.868 -0.819 0.000 0.868 143 T HN 0.386 nan 8.240 nan 0.000 0.444 144 K N 0.179 120.101 120.400 -0.797 0.000 2.097 144 K HA -0.152 4.165 4.320 -0.006 0.000 0.206 144 K C 2.043 178.357 176.600 -0.477 0.000 1.049 144 K CA 1.448 57.324 56.287 -0.685 0.000 0.933 144 K CB -0.130 32.032 32.500 -0.564 0.000 0.717 144 K HN 0.533 nan 8.250 nan 0.000 0.442 145 H N -0.317 118.585 119.070 -0.280 0.000 2.462 145 H HA 0.011 4.563 4.556 -0.007 0.000 0.292 145 H C 1.833 177.073 175.328 -0.147 0.000 1.049 145 H CA 1.170 57.114 56.048 -0.173 0.000 1.334 145 H CB 0.306 29.976 29.762 -0.155 0.000 1.404 145 H HN 0.125 nan 8.280 nan 0.000 0.544 146 K N -0.138 120.195 120.400 -0.112 0.000 2.057 146 K HA -0.142 4.174 4.320 -0.006 0.000 0.206 146 K C 1.326 177.977 176.600 0.085 0.000 1.050 146 K CA 1.076 57.327 56.287 -0.059 0.000 0.935 146 K CB 0.064 32.477 32.500 -0.146 0.000 0.715 146 K HN 0.348 nan 8.250 nan 0.000 0.439 147 W N 1.451 122.627 121.300 -0.207 0.000 2.523 147 W HA 0.039 4.693 4.660 -0.010 0.000 0.278 147 W C 1.623 178.081 176.519 -0.102 0.000 1.236 147 W CA 0.264 57.481 57.345 -0.213 0.000 1.306 147 W CB -0.516 28.650 29.460 -0.490 0.000 1.101 147 W HN 0.175 nan 8.180 nan 0.000 0.577 148 E N 0.089 120.350 120.200 0.102 0.000 2.107 148 E HA -0.085 4.261 4.350 -0.006 0.000 0.191 148 E C 2.299 178.802 176.600 -0.161 0.000 0.982 148 E CA 1.254 57.671 56.400 0.027 0.000 0.809 148 E CB -0.206 29.523 29.700 0.047 0.000 0.756 148 E HN 0.084 nan 8.360 nan 0.000 0.459 149 A N 1.061 123.850 122.820 -0.052 0.000 1.968 149 A HA 0.044 4.360 4.320 -0.006 0.000 0.217 149 A C 2.194 179.801 177.584 0.039 0.000 1.169 149 A CA 1.333 53.349 52.037 -0.035 0.000 0.638 149 A CB -0.154 18.859 19.000 0.022 0.000 0.812 149 A HN 0.246 nan 8.150 nan 0.000 0.446 150 A N -2.008 120.858 122.820 0.075 0.000 2.275 150 A HA 0.231 4.547 4.320 -0.006 0.000 0.212 150 A C 0.580 178.293 177.584 0.214 0.000 1.201 150 A CA 0.292 52.414 52.037 0.142 0.000 0.843 150 A CB -0.586 18.479 19.000 0.107 0.000 0.873 150 A HN 0.603 nan 8.150 nan 0.000 0.492 151 H N -1.305 117.822 119.070 0.096 0.000 2.692 151 H HA -0.137 4.415 4.556 -0.007 0.000 0.316 151 H C 1.041 176.414 175.328 0.074 0.000 1.176 151 H CA 0.476 56.582 56.048 0.096 0.000 1.142 151 H CB -1.846 27.949 29.762 0.055 0.000 1.475 151 H HN 0.308 nan 8.280 nan 0.000 0.423 152 V N -0.172 119.834 119.914 0.152 0.000 2.427 152 V HA -0.233 3.883 4.120 -0.006 0.000 0.248 152 V C 2.616 178.762 176.094 0.087 0.000 1.051 152 V CA 1.944 64.254 62.300 0.017 0.000 1.048 152 V CB -0.500 31.171 31.823 -0.252 0.000 0.666 152 V HN 0.708 nan 8.190 nan 0.000 0.456 153 A N -0.421 122.567 122.820 0.281 0.000 1.933 153 A HA -0.274 4.042 4.320 -0.006 0.000 0.218 153 A C 2.271 179.859 177.584 0.006 0.000 1.175 153 A CA 2.033 54.139 52.037 0.114 0.000 0.628 153 A CB -0.447 18.552 19.000 -0.002 0.000 0.814 153 A HN 0.602 nan 8.150 nan 0.000 0.444 154 E N -1.076 119.161 120.200 0.062 0.000 2.107 154 E HA -0.229 4.117 4.350 -0.006 0.000 0.191 154 E C 2.167 178.768 176.600 0.001 0.000 0.982 154 E CA 1.211 57.631 56.400 0.034 0.000 0.809 154 E CB -0.038 29.712 29.700 0.082 0.000 0.756 154 E HN 0.666 nan 8.360 nan 0.000 0.459 155 Q N 0.594 120.394 119.800 0.000 0.000 2.172 155 Q HA -0.077 4.259 4.340 -0.006 0.000 0.200 155 Q C 1.958 177.928 176.000 -0.050 0.000 0.964 155 Q CA 0.994 56.777 55.803 -0.033 0.000 0.855 155 Q CB -0.142 28.562 28.738 -0.055 0.000 0.918 155 Q HN 0.341 nan 8.270 nan 0.000 0.444 156 L N -0.217 120.962 121.223 -0.073 0.000 2.109 156 L HA -0.077 4.259 4.340 -0.006 0.000 0.207 156 L C 2.623 179.489 176.870 -0.007 0.000 1.086 156 L CA 1.001 55.792 54.840 -0.082 0.000 0.760 156 L CB -0.228 41.736 42.059 -0.158 0.000 0.910 156 L HN 0.249 nan 8.230 nan 0.000 0.437 157 R N -0.221 120.251 120.500 -0.046 0.000 2.096 157 R HA -0.175 4.161 4.340 -0.006 0.000 0.235 157 R C 2.135 178.380 176.300 -0.091 0.000 1.127 157 R CA 1.334 57.384 56.100 -0.084 0.000 0.968 157 R CB -0.181 30.061 30.300 -0.097 0.000 0.861 157 R HN 0.408 nan 8.270 nan 0.000 0.440 158 A N -0.167 122.629 122.820 -0.039 0.000 1.972 158 A HA -0.209 4.107 4.320 -0.006 0.000 0.219 158 A C 1.885 179.484 177.584 0.025 0.000 1.169 158 A CA 1.151 53.174 52.037 -0.023 0.000 0.635 158 A CB -0.595 18.405 19.000 -0.000 0.000 0.810 158 A HN 0.582 nan 8.150 nan 0.000 0.446 159 Y N 0.231 120.496 120.300 -0.057 0.000 2.176 159 Y HA -0.003 4.545 4.550 -0.004 0.000 0.291 159 Y C 1.903 177.816 175.900 0.022 0.000 1.122 159 Y CA 1.594 59.688 58.100 -0.010 0.000 1.128 159 Y CB -0.285 38.152 38.460 -0.038 0.000 1.005 159 Y HN 0.172 nan 8.280 nan 0.000 0.509 160 L N 0.039 121.230 121.223 -0.053 0.000 2.056 160 L HA -0.162 4.175 4.340 -0.006 0.000 0.207 160 L C 2.127 178.848 176.870 -0.248 0.000 1.078 160 L CA 1.754 56.550 54.840 -0.073 0.000 0.749 160 L CB -0.464 41.668 42.059 0.122 0.000 0.901 160 L HN 0.265 nan 8.230 nan 0.000 0.433 161 E N -0.695 119.213 120.200 -0.486 0.000 2.371 161 E HA -0.019 4.327 4.350 -0.006 0.000 0.194 161 E C 1.715 178.131 176.600 -0.307 0.000 1.012 161 E CA 0.549 56.509 56.400 -0.734 0.000 0.860 161 E CB 0.286 29.547 29.700 -0.731 0.000 0.811 161 E HN 0.536 nan 8.360 nan 0.000 0.502 162 G N 0.295 108.982 108.800 -0.189 0.000 2.535 162 G HA2 -0.088 3.868 3.960 -0.006 0.000 0.200 162 G HA3 -0.088 3.868 3.960 -0.006 0.000 0.200 162 G C 1.481 176.353 174.900 -0.046 0.000 1.388 162 G CA 0.359 45.404 45.100 -0.091 0.000 0.720 162 G HN 0.084 nan 8.290 nan 0.000 0.598 163 T N 0.566 115.101 114.554 -0.031 0.000 2.746 163 T HA -0.192 4.154 4.350 -0.006 0.000 0.267 163 T C 2.306 177.026 174.700 0.033 0.000 1.039 163 T CA 1.405 63.565 62.100 0.100 0.000 1.142 163 T CB -0.728 68.260 68.868 0.201 0.000 0.866 163 T HN 0.336 nan 8.240 nan 0.000 0.444 164 c N 1.424 119.811 118.600 -0.355 0.000 2.429 164 c HA -0.039 4.528 4.570 -0.006 0.000 0.277 164 c C 2.784 176.874 174.090 0.001 0.000 1.262 164 c CA 0.550 56.734 56.329 -0.242 0.000 1.733 164 c CB -1.284 41.005 42.510 -0.368 0.000 2.010 164 c HN 0.398 nan 8.230 nan 0.000 0.483 165 V N 0.735 120.648 119.914 -0.002 0.000 2.323 165 V HA -0.155 3.961 4.120 -0.006 0.000 0.244 165 V C 2.494 178.558 176.094 -0.051 0.000 1.041 165 V CA 2.251 64.563 62.300 0.020 0.000 1.025 165 V CB -0.824 31.045 31.823 0.076 0.000 0.656 165 V HN 0.564 nan 8.190 nan 0.000 0.451 166 E N -1.223 118.945 120.200 -0.053 0.000 2.204 166 E HA -0.225 4.121 4.350 -0.006 0.000 0.194 166 E C 2.028 178.454 176.600 -0.290 0.000 0.989 166 E CA 1.385 57.694 56.400 -0.150 0.000 0.824 166 E CB -0.162 29.448 29.700 -0.150 0.000 0.756 166 E HN 0.731 nan 8.360 nan 0.000 0.477 167 W N 0.529 121.672 121.300 -0.262 0.000 2.476 167 W HA -0.034 4.624 4.660 -0.004 0.000 0.281 167 W C 2.094 178.144 176.519 -0.781 0.000 1.230 167 W CA 0.013 57.062 57.345 -0.494 0.000 1.287 167 W CB -0.191 29.071 29.460 -0.330 0.000 1.108 167 W HN 0.099 nan 8.180 nan 0.000 0.567 168 L N 1.030 122.120 121.223 -0.223 0.000 2.056 168 L HA -0.095 4.241 4.340 -0.006 0.000 0.207 168 L C 2.260 178.865 176.870 -0.440 0.000 1.078 168 L CA 1.880 56.581 54.840 -0.232 0.000 0.749 168 L CB -0.687 41.304 42.059 -0.113 0.000 0.901 168 L HN -0.092 nan 8.230 nan 0.000 0.433 169 R N -0.821 119.401 120.500 -0.462 0.000 2.096 169 R HA -0.142 4.194 4.340 -0.006 0.000 0.235 169 R C 2.424 178.454 176.300 -0.449 0.000 1.127 169 R CA 1.354 57.101 56.100 -0.589 0.000 0.968 169 R CB -0.411 29.713 30.300 -0.294 0.000 0.861 169 R HN 0.395 nan 8.270 nan 0.000 0.440 170 R N 0.098 120.343 120.500 -0.425 0.000 2.075 170 R HA -0.147 4.189 4.340 -0.006 0.000 0.232 170 R C 1.695 177.850 176.300 -0.242 0.000 1.126 170 R CA 1.411 57.290 56.100 -0.368 0.000 0.963 170 R CB -0.080 29.893 30.300 -0.545 0.000 0.858 170 R HN 0.185 nan 8.270 nan 0.000 0.435 171 Y N 0.712 120.853 120.300 -0.265 0.000 2.200 171 Y HA -0.107 4.439 4.550 -0.007 0.000 0.290 171 Y C 2.132 177.624 175.900 -0.679 0.000 1.137 171 Y CA 0.658 58.504 58.100 -0.424 0.000 1.163 171 Y CB -0.619 37.565 38.460 -0.460 0.000 0.988 171 Y HN 0.026 nan 8.280 nan 0.000 0.518 172 L N -0.288 120.644 121.223 -0.484 0.000 2.131 172 L HA -0.198 4.138 4.340 -0.006 0.000 0.210 172 L C 2.180 178.890 176.870 -0.267 0.000 1.092 172 L CA 1.436 55.955 54.840 -0.534 0.000 0.759 172 L CB -0.375 41.167 42.059 -0.860 0.000 0.903 172 L HN 0.241 nan 8.230 nan 0.000 0.435 173 E N -0.334 119.769 120.200 -0.162 0.000 2.076 173 E HA -0.140 4.207 4.350 -0.006 0.000 0.190 173 E C 1.872 178.442 176.600 -0.050 0.000 0.979 173 E CA 0.810 57.204 56.400 -0.011 0.000 0.807 173 E CB 0.011 29.729 29.700 0.031 0.000 0.761 173 E HN 0.430 nan 8.360 nan 0.000 0.454 174 N N 0.283 118.940 118.700 -0.072 0.000 2.188 174 N HA -0.071 4.665 4.740 -0.006 0.000 0.184 174 N C 1.147 176.642 175.510 -0.026 0.000 1.018 174 N CA 1.171 54.223 53.050 0.003 0.000 0.858 174 N CB -0.130 38.425 38.487 0.113 0.000 0.989 174 N HN 0.100 nan 8.380 nan 0.000 0.426 175 G N 0.295 108.926 108.800 -0.282 0.000 4.420 175 G HA2 0.076 4.033 3.960 -0.006 0.000 0.299 175 G HA3 0.076 4.033 3.960 -0.006 0.000 0.299 175 G C 0.965 175.681 174.900 -0.306 0.000 1.343 175 G CA -0.425 44.414 45.100 -0.436 0.000 1.272 175 G HN 0.128 nan 8.290 nan 0.000 0.610 176 K N 0.386 120.708 120.400 -0.130 0.000 2.097 176 K HA -0.073 4.243 4.320 -0.006 0.000 0.205 176 K C 1.851 178.435 176.600 -0.026 0.000 1.050 176 K CA 1.168 57.422 56.287 -0.055 0.000 0.938 176 K CB 0.091 32.589 32.500 -0.003 0.000 0.718 176 K HN 0.415 nan 8.250 nan 0.000 0.442 177 E N -0.759 119.433 120.200 -0.013 0.000 2.347 177 E HA -0.079 4.267 4.350 -0.006 0.000 0.196 177 E C 1.128 177.729 176.600 0.001 0.000 1.008 177 E CA 1.179 57.584 56.400 0.010 0.000 0.852 177 E CB 0.345 30.061 29.700 0.027 0.000 0.783 177 E HN 0.354 nan 8.360 nan 0.000 0.505 178 T N -0.248 114.289 114.554 -0.028 0.000 3.085 178 T HA 0.138 4.485 4.350 -0.006 0.000 0.241 178 T C 1.815 176.469 174.700 -0.077 0.000 0.988 178 T CA -0.037 62.038 62.100 -0.041 0.000 1.117 178 T CB 0.115 69.022 68.868 0.066 0.000 0.978 178 T HN -0.009 nan 8.240 nan 0.000 0.454 179 L N 0.814 121.975 121.223 -0.104 0.000 2.209 179 L HA 0.182 4.518 4.340 -0.006 0.000 0.207 179 L C 2.409 179.365 176.870 0.143 0.000 1.094 179 L CA 0.958 55.792 54.840 -0.010 0.000 0.790 179 L CB -0.355 41.543 42.059 -0.268 0.000 0.932 179 L HN 0.188 nan 8.230 nan 0.000 0.447 180 Q N 0.500 120.346 119.800 0.077 0.000 2.403 180 Q HA 0.020 4.356 4.340 -0.006 0.000 0.203 180 Q C 0.516 176.633 176.000 0.195 0.000 0.932 180 Q CA -0.150 55.755 55.803 0.169 0.000 0.945 180 Q CB 0.260 29.071 28.738 0.122 0.000 1.045 180 Q HN 0.467 nan 8.270 nan 0.000 0.511 181 R N 0.384 120.992 120.500 0.180 0.000 2.637 181 R HA 0.270 4.606 4.340 -0.006 0.000 0.269 181 R C -0.790 175.685 176.300 0.292 0.000 1.089 181 R CA 0.162 56.370 56.100 0.179 0.000 1.177 181 R CB 0.567 30.930 30.300 0.104 0.000 1.091 181 R HN -0.287 nan 8.270 nan 0.000 0.540 182 T N 1.172 115.878 114.554 0.254 0.000 3.031 182 T HA 0.224 4.570 4.350 -0.006 0.000 0.305 182 T C -1.515 173.362 174.700 0.295 0.000 0.985 182 T CA -0.937 61.344 62.100 0.303 0.000 1.008 182 T CB 1.372 70.364 68.868 0.207 0.000 1.005 182 T HN 0.508 nan 8.240 nan 0.000 0.444 183 D N 2.514 123.149 120.400 0.392 0.000 2.280 183 D HA 0.525 5.161 4.640 -0.006 0.000 0.236 183 D C -0.047 176.436 176.300 0.306 0.000 1.082 183 D CA -0.327 53.862 54.000 0.314 0.000 0.834 183 D CB 1.821 42.802 40.800 0.302 0.000 1.100 183 D HN 0.719 nan 8.370 nan 0.000 0.486 184 A N 4.016 126.959 122.820 0.204 0.000 2.401 184 A HA 0.453 4.769 4.320 -0.006 0.000 0.259 184 A C -2.151 175.474 177.584 0.069 0.000 1.103 184 A CA -1.065 51.048 52.037 0.126 0.000 0.789 184 A CB 0.115 19.186 19.000 0.117 0.000 1.035 184 A HN 0.313 nan 8.150 nan 0.000 0.491 185 P HA 0.172 nan 4.420 nan 0.000 0.276 185 P C -0.883 176.465 177.300 0.079 0.000 1.235 185 P CA -0.087 63.029 63.100 0.025 0.000 0.772 185 P CB 0.599 32.152 31.700 -0.246 0.000 0.871 186 K N 1.999 122.491 120.400 0.154 0.000 2.316 186 K HA 0.307 4.623 4.320 -0.006 0.000 0.289 186 K C 0.471 177.194 176.600 0.205 0.000 1.070 186 K CA -0.151 56.230 56.287 0.156 0.000 0.928 186 K CB 0.334 32.928 32.500 0.157 0.000 1.039 186 K HN 0.498 nan 8.250 nan 0.000 0.480 187 T N 0.850 115.508 114.554 0.174 0.000 2.829 187 T HA 0.432 4.778 4.350 -0.006 0.000 0.280 187 T C -0.504 174.347 174.700 0.252 0.000 0.999 187 T CA -0.958 61.249 62.100 0.177 0.000 0.983 187 T CB 1.240 70.152 68.868 0.073 0.000 0.968 187 T HN 0.745 nan 8.240 nan 0.000 0.446 188 H N 1.721 120.903 119.070 0.186 0.000 3.037 188 H HA 0.575 5.127 4.556 -0.006 0.000 0.355 188 H C -1.867 173.636 175.328 0.291 0.000 1.263 188 H CA -1.324 54.834 56.048 0.182 0.000 1.129 188 H CB 1.849 31.681 29.762 0.116 0.000 1.861 188 H HN 0.736 nan 8.280 nan 0.000 0.546 189 M N 2.526 122.327 119.600 0.336 0.000 2.311 189 M HA 0.351 4.827 4.480 -0.006 0.000 0.325 189 M C -0.903 175.656 176.300 0.432 0.000 1.061 189 M CA -0.470 55.049 55.300 0.365 0.000 0.957 189 M CB 1.712 34.565 32.600 0.422 0.000 1.646 189 M HN 0.856 nan 8.290 nan 0.000 0.434 190 T N 0.237 114.970 114.554 0.298 0.000 2.885 190 T HA 0.481 4.827 4.350 -0.006 0.000 0.285 190 T C -0.921 173.639 174.700 -0.232 0.000 1.019 190 T CA -0.711 61.456 62.100 0.111 0.000 1.010 190 T CB 1.497 70.478 68.868 0.187 0.000 1.022 190 T HN 0.757 nan 8.240 nan 0.000 0.466 191 H N 1.481 120.145 119.070 -0.676 0.000 2.538 191 H HA 0.382 4.934 4.556 -0.006 0.000 0.353 191 H C -1.266 173.564 175.328 -0.829 0.000 1.109 191 H CA -0.566 54.966 56.048 -0.860 0.000 1.192 191 H CB 1.369 30.291 29.762 -1.400 0.000 1.555 191 H HN 0.757 nan 8.280 nan 0.000 0.518 192 H N 2.499 121.089 119.070 -0.799 0.000 2.877 192 H HA 0.295 4.847 4.556 -0.006 0.000 0.347 192 H C -0.769 174.195 175.328 -0.606 0.000 1.042 192 H CA -0.569 55.173 56.048 -0.510 0.000 1.276 192 H CB 1.850 31.429 29.762 -0.305 0.000 1.681 192 H HN 0.702 nan 8.280 nan 0.000 0.521 193 A N 3.110 125.776 122.820 -0.257 0.000 2.350 193 A HA 0.315 4.632 4.320 -0.006 0.000 0.293 193 A C 1.444 178.946 177.584 -0.136 0.000 1.231 193 A CA -0.340 51.588 52.037 -0.182 0.000 0.883 193 A CB -0.132 18.844 19.000 -0.040 0.000 1.133 193 A HN 0.575 nan 8.150 nan 0.000 0.533 194 V N 1.426 121.234 119.914 -0.177 0.000 2.649 194 V HA 0.129 4.245 4.120 -0.006 0.000 0.248 194 V C 0.906 176.912 176.094 -0.147 0.000 1.054 194 V CA 1.584 63.789 62.300 -0.158 0.000 1.073 194 V CB -1.281 30.434 31.823 -0.180 0.000 0.699 194 V HN 1.043 nan 8.190 nan 0.000 0.463 195 S N 0.474 116.062 115.700 -0.187 0.000 2.840 195 S HA 0.339 4.805 4.470 -0.006 0.000 0.307 195 S C 0.361 174.889 174.600 -0.119 0.000 1.180 195 S CA 0.119 58.213 58.200 -0.178 0.000 0.846 195 S CB 1.291 64.285 63.200 -0.344 0.000 1.233 195 S HN 0.458 nan 8.310 nan 0.000 0.548 196 D N -0.006 120.389 120.400 -0.009 0.000 2.363 196 D HA -0.077 4.559 4.640 -0.006 0.000 0.226 196 D C 1.028 177.406 176.300 0.129 0.000 1.020 196 D CA 0.958 55.005 54.000 0.078 0.000 0.892 196 D CB -0.524 40.348 40.800 0.120 0.000 0.900 196 D HN 0.846 nan 8.370 nan 0.000 0.531 197 H N -1.862 117.204 119.070 -0.006 0.000 3.680 197 H HA 0.429 4.981 4.556 -0.006 0.000 0.260 197 H C -0.265 175.055 175.328 -0.014 0.000 1.183 197 H CA -0.362 55.684 56.048 -0.003 0.000 1.159 197 H CB 0.620 30.380 29.762 -0.003 0.000 1.567 197 H HN 0.031 nan 8.280 nan 0.000 0.648 198 E N 0.756 120.754 120.200 -0.338 0.000 2.369 198 E HA 0.772 5.119 4.350 -0.006 0.000 0.270 198 E C -1.299 175.167 176.600 -0.224 0.000 0.909 198 E CA -1.138 55.106 56.400 -0.261 0.000 0.775 198 E CB 3.015 32.514 29.700 -0.334 0.000 1.270 198 E HN 0.365 nan 8.360 nan 0.000 0.445 199 A N 1.027 123.710 122.820 -0.229 0.000 2.549 199 A HA 0.596 4.912 4.320 -0.006 0.000 0.297 199 A C -0.976 176.379 177.584 -0.382 0.000 1.061 199 A CA -0.670 51.179 52.037 -0.312 0.000 0.690 199 A CB 1.886 20.727 19.000 -0.266 0.000 1.287 199 A HN 0.408 nan 8.150 nan 0.000 0.402 200 T N 2.319 116.616 114.554 -0.429 0.000 2.767 200 T HA 0.545 4.891 4.350 -0.006 0.000 0.288 200 T C -0.384 174.056 174.700 -0.432 0.000 0.963 200 T CA 0.029 61.896 62.100 -0.388 0.000 1.019 200 T CB 0.217 68.919 68.868 -0.277 0.000 0.923 200 T HN 0.417 nan 8.240 nan 0.000 0.468 201 L N 3.772 124.736 121.223 -0.431 0.000 2.280 201 L HA 0.538 4.874 4.340 -0.006 0.000 0.287 201 L C 0.465 177.264 176.870 -0.118 0.000 1.023 201 L CA -0.659 54.000 54.840 -0.301 0.000 0.819 201 L CB 1.271 43.150 42.059 -0.300 0.000 1.212 201 L HN 0.369 nan 8.230 nan 0.000 0.420 202 R N 2.368 122.881 120.500 0.022 0.000 2.393 202 R HA 0.429 4.765 4.340 -0.006 0.000 0.310 202 R C -1.156 175.267 176.300 0.204 0.000 0.968 202 R CA -0.443 55.689 56.100 0.053 0.000 0.867 202 R CB 1.580 31.765 30.300 -0.192 0.000 1.124 202 R HN 0.642 nan 8.270 nan 0.000 0.450 203 c N 6.796 125.539 118.600 0.238 0.000 2.239 203 c HA 0.469 5.035 4.570 -0.006 0.000 0.323 203 c C -0.822 173.262 174.090 -0.010 0.000 1.205 203 c CA -0.814 55.584 56.329 0.116 0.000 1.584 203 c CB -0.863 41.613 42.510 -0.056 0.000 2.201 203 c HN 0.839 nan 8.230 nan 0.000 0.475 204 W N 4.245 125.510 121.300 -0.059 0.000 2.316 204 W HA 0.566 5.222 4.660 -0.006 0.000 0.321 204 W C 0.200 176.713 176.519 -0.010 0.000 1.203 204 W CA -0.279 57.031 57.345 -0.059 0.000 1.214 204 W CB 1.139 30.347 29.460 -0.421 0.000 1.169 204 W HN 0.843 nan 8.180 nan 0.000 0.561 205 A N 4.647 127.678 122.820 0.352 0.000 2.411 205 A HA 0.770 5.086 4.320 -0.006 0.000 0.285 205 A C -1.430 176.468 177.584 0.522 0.000 1.129 205 A CA -0.588 51.609 52.037 0.266 0.000 0.736 205 A CB 0.343 19.336 19.000 -0.013 0.000 1.186 205 A HN 0.646 nan 8.150 nan 0.000 0.445 206 L N 1.270 122.778 121.223 0.475 0.000 2.341 206 L HA 0.692 5.028 4.340 -0.006 0.000 0.267 206 L C 0.833 177.929 176.870 0.377 0.000 1.009 206 L CA -0.871 54.234 54.840 0.443 0.000 0.819 206 L CB 1.986 44.250 42.059 0.341 0.000 1.323 206 L HN 0.927 nan 8.230 nan 0.000 0.425 207 S N 1.958 117.796 115.700 0.229 0.000 3.667 207 S HA -0.202 4.264 4.470 -0.006 0.000 0.405 207 S C -0.583 174.149 174.600 0.220 0.000 0.913 207 S CA 0.599 58.882 58.200 0.139 0.000 1.288 207 S CB -1.216 62.056 63.200 0.120 0.000 0.905 207 S HN 0.548 nan 8.310 nan 0.000 0.550 208 F N 0.490 120.531 119.950 0.151 0.000 2.577 208 F HA 0.855 5.378 4.527 -0.006 0.000 0.318 208 F C -0.883 175.145 175.800 0.380 0.000 1.065 208 F CA -1.489 56.583 58.000 0.119 0.000 0.929 208 F CB 0.920 39.795 39.000 -0.207 0.000 1.237 208 F HN 0.155 nan 8.300 nan 0.000 0.468 209 Y N 3.280 123.853 120.300 0.456 0.000 2.441 209 Y HA 0.597 5.143 4.550 -0.007 0.000 0.334 209 Y C -2.910 173.288 175.900 0.497 0.000 1.061 209 Y CA -2.326 56.042 58.100 0.447 0.000 1.032 209 Y CB 2.627 41.273 38.460 0.309 0.000 1.266 209 Y HN 0.532 nan 8.280 nan 0.000 0.441 210 P HA 0.238 nan 4.420 nan 0.000 0.289 210 P C -0.150 177.097 177.300 -0.088 0.000 1.299 210 P CA 0.174 62.900 63.100 -0.624 0.000 0.766 210 P CB 1.016 32.343 31.700 -0.623 0.000 1.226 211 A N -0.959 121.559 122.820 -0.504 0.000 2.067 211 A HA -0.129 4.187 4.320 -0.006 0.000 0.219 211 A C 1.186 178.740 177.584 -0.050 0.000 1.158 211 A CA 0.845 52.512 52.037 -0.616 0.000 0.661 211 A CB -1.136 17.008 19.000 -1.427 0.000 0.801 211 A HN 0.656 nan 8.150 nan 0.000 0.452 212 E N -0.012 120.138 120.200 -0.084 0.000 2.328 212 E HA 0.402 4.749 4.350 -0.006 0.000 0.265 212 E C -0.862 175.759 176.600 0.035 0.000 1.057 212 E CA 0.027 56.396 56.400 -0.051 0.000 0.916 212 E CB 0.064 29.694 29.700 -0.117 0.000 0.993 212 E HN 0.480 nan 8.360 nan 0.000 0.446 213 I N 2.870 123.450 120.570 0.017 0.000 3.004 213 I HA 0.288 4.454 4.170 -0.006 0.000 0.305 213 I C -1.306 174.773 176.117 -0.065 0.000 1.312 213 I CA -0.460 60.819 61.300 -0.035 0.000 0.992 213 I CB 2.610 40.469 38.000 -0.235 0.000 1.282 213 I HN 0.355 nan 8.210 nan 0.000 0.449 214 T N 6.573 121.080 114.554 -0.078 0.000 2.840 214 T HA 0.580 4.927 4.350 -0.006 0.000 0.287 214 T C -0.812 173.842 174.700 -0.077 0.000 0.991 214 T CA -0.397 61.665 62.100 -0.064 0.000 0.964 214 T CB 1.077 69.916 68.868 -0.049 0.000 0.954 214 T HN 0.269 nan 8.240 nan 0.000 0.438 215 L N 4.059 125.240 121.223 -0.069 0.000 2.342 215 L HA 0.599 4.935 4.340 -0.006 0.000 0.276 215 L C 0.159 177.000 176.870 -0.049 0.000 0.997 215 L CA -0.788 54.000 54.840 -0.086 0.000 0.838 215 L CB 1.586 43.592 42.059 -0.088 0.000 1.224 215 L HN 0.744 nan 8.230 nan 0.000 0.416 216 T N -2.221 112.295 114.554 -0.063 0.000 2.861 216 T HA 0.528 4.875 4.350 -0.006 0.000 0.287 216 T C -1.081 173.618 174.700 -0.002 0.000 1.003 216 T CA -0.640 61.469 62.100 0.016 0.000 0.977 216 T CB 1.254 70.137 68.868 0.024 0.000 0.996 216 T HN 0.303 nan 8.240 nan 0.000 0.448 217 W N 1.610 122.982 121.300 0.120 0.000 2.390 217 W HA 0.524 5.180 4.660 -0.006 0.000 0.312 217 W C 0.344 176.965 176.519 0.171 0.000 1.123 217 W CA -0.514 56.931 57.345 0.167 0.000 1.202 217 W CB 1.476 31.029 29.460 0.155 0.000 1.251 217 W HN 0.584 nan 8.180 nan 0.000 0.511 218 Q N 2.963 123.043 119.800 0.467 0.000 2.353 218 Q HA 0.435 4.771 4.340 -0.006 0.000 0.268 218 Q C -0.622 175.497 176.000 0.199 0.000 1.045 218 Q CA -1.177 54.794 55.803 0.279 0.000 0.811 218 Q CB 2.780 31.651 28.738 0.221 0.000 1.305 218 Q HN 0.356 nan 8.270 nan 0.000 0.447 219 R N 2.413 122.923 120.500 0.018 0.000 2.288 219 R HA 0.133 4.469 4.340 -0.006 0.000 0.326 219 R C -1.038 175.182 176.300 -0.134 0.000 0.959 219 R CA -0.133 55.814 56.100 -0.255 0.000 0.834 219 R CB 0.504 30.549 30.300 -0.425 0.000 1.157 219 R HN 0.656 nan 8.270 nan 0.000 0.470 220 D N 3.493 123.828 120.400 -0.110 0.000 2.772 220 D HA -0.176 4.460 4.640 -0.006 0.000 0.233 220 D C 0.665 176.958 176.300 -0.012 0.000 1.143 220 D CA 1.782 55.754 54.000 -0.048 0.000 0.700 220 D CB -1.173 39.592 40.800 -0.057 0.000 1.076 220 D HN 1.064 nan 8.370 nan 0.000 0.430 221 G N -0.526 108.283 108.800 0.016 0.000 2.143 221 G HA2 -0.323 3.633 3.960 -0.006 0.000 0.249 221 G HA3 -0.323 3.633 3.960 -0.006 0.000 0.249 221 G C -0.042 174.857 174.900 -0.002 0.000 0.981 221 G CA 0.470 45.582 45.100 0.019 0.000 0.665 221 G HN 0.499 nan 8.290 nan 0.000 0.528 222 E N 0.696 120.898 120.200 0.003 0.000 2.210 222 E HA 0.300 4.646 4.350 -0.006 0.000 0.266 222 E C -1.021 175.594 176.600 0.026 0.000 0.883 222 E CA -0.973 55.428 56.400 0.002 0.000 0.761 222 E CB 1.206 30.905 29.700 -0.002 0.000 1.156 222 E HN 0.192 nan 8.360 nan 0.000 0.412 223 D N 2.987 123.398 120.400 0.018 0.000 2.451 223 D HA -0.058 4.578 4.640 -0.006 0.000 0.254 223 D C -0.366 175.979 176.300 0.075 0.000 1.204 223 D CA 0.880 54.908 54.000 0.047 0.000 0.896 223 D CB 0.708 41.519 40.800 0.017 0.000 1.136 223 D HN 0.306 nan 8.370 nan 0.000 0.499 224 Q N 1.629 121.509 119.800 0.133 0.000 2.372 224 Q HA 0.238 4.574 4.340 -0.006 0.000 0.259 224 Q C -0.181 175.907 176.000 0.147 0.000 0.993 224 Q CA -0.354 55.532 55.803 0.138 0.000 0.854 224 Q CB 0.881 29.729 28.738 0.183 0.000 1.231 224 Q HN 0.329 nan 8.270 nan 0.000 0.462 225 T N 2.002 116.613 114.554 0.095 0.000 2.986 225 T HA 0.008 4.354 4.350 -0.006 0.000 0.264 225 T C 1.151 175.882 174.700 0.051 0.000 0.964 225 T CA -0.137 62.011 62.100 0.079 0.000 0.895 225 T CB 0.357 69.260 68.868 0.058 0.000 1.163 225 T HN 0.530 nan 8.240 nan 0.000 0.517 226 Q N 1.142 120.970 119.800 0.046 0.000 2.297 226 Q HA -0.032 4.304 4.340 -0.006 0.000 0.204 226 Q C 0.374 176.387 176.000 0.020 0.000 0.962 226 Q CA 1.109 56.929 55.803 0.029 0.000 0.879 226 Q CB 0.203 28.958 28.738 0.029 0.000 0.947 226 Q HN 0.272 nan 8.270 nan 0.000 0.462 227 D N 0.110 120.524 120.400 0.024 0.000 2.957 227 D HA 0.148 4.785 4.640 -0.006 0.000 0.352 227 D C -1.444 174.835 176.300 -0.035 0.000 1.352 227 D CA -0.030 53.966 54.000 -0.006 0.000 0.831 227 D CB 0.518 41.316 40.800 -0.003 0.000 1.147 227 D HN -0.088 nan 8.370 nan 0.000 0.467 228 T N -0.091 114.459 114.554 -0.007 0.000 2.848 228 T HA 0.322 4.668 4.350 -0.006 0.000 0.285 228 T C -0.630 174.075 174.700 0.007 0.000 0.995 228 T CA -0.748 61.352 62.100 -0.001 0.000 0.970 228 T CB 2.202 71.128 68.868 0.096 0.000 0.976 228 T HN 0.036 nan 8.240 nan 0.000 0.441 229 E N 2.652 122.860 120.200 0.013 0.000 2.109 229 E HA 0.516 4.862 4.350 -0.006 0.000 0.278 229 E C -1.487 175.115 176.600 0.004 0.000 0.954 229 E CA -0.738 55.677 56.400 0.025 0.000 0.779 229 E CB 0.778 30.526 29.700 0.080 0.000 1.093 229 E HN 0.358 nan 8.360 nan 0.000 0.401 230 L N 6.118 127.281 121.223 -0.100 0.000 2.381 230 L HA 0.367 4.704 4.340 -0.006 0.000 0.274 230 L C -0.953 175.711 176.870 -0.344 0.000 0.988 230 L CA -0.818 53.898 54.840 -0.207 0.000 0.824 230 L CB 1.690 43.691 42.059 -0.098 0.000 1.263 230 L HN 0.377 nan 8.230 nan 0.000 0.410 231 V N 1.178 120.718 119.914 -0.623 0.000 2.863 231 V HA 0.612 4.728 4.120 -0.006 0.000 0.307 231 V C 0.175 176.054 176.094 -0.358 0.000 1.061 231 V CA -0.885 61.072 62.300 -0.573 0.000 1.024 231 V CB 1.389 32.656 31.823 -0.926 0.000 1.049 231 V HN 0.829 nan 8.190 nan 0.000 0.471 232 E N 1.637 121.696 120.200 -0.235 0.000 2.413 232 E HA 0.192 4.539 4.350 -0.006 0.000 0.263 232 E C 0.058 176.594 176.600 -0.107 0.000 1.015 232 E CA 0.154 56.469 56.400 -0.142 0.000 0.916 232 E CB 0.458 30.098 29.700 -0.100 0.000 0.947 232 E HN 0.906 nan 8.360 nan 0.000 0.440 233 T N 5.790 120.314 114.554 -0.050 0.000 2.829 233 T HA 0.102 4.448 4.350 -0.006 0.000 0.293 233 T C 0.008 174.769 174.700 0.102 0.000 0.970 233 T CA 0.071 62.195 62.100 0.040 0.000 1.168 233 T CB -0.126 68.763 68.868 0.034 0.000 0.911 233 T HN 0.419 nan 8.240 nan 0.000 0.535 234 R N 3.458 124.054 120.500 0.158 0.000 2.589 234 R HA 0.573 4.909 4.340 -0.006 0.000 0.293 234 R C -3.120 173.299 176.300 0.198 0.000 0.963 234 R CA -2.477 53.718 56.100 0.159 0.000 0.905 234 R CB 1.085 31.443 30.300 0.098 0.000 1.144 234 R HN 0.264 nan 8.270 nan 0.000 0.459 235 P HA 0.088 nan 4.420 nan 0.000 0.279 235 P C -0.146 177.039 177.300 -0.192 0.000 1.239 235 P CA -0.231 62.703 63.100 -0.276 0.000 0.789 235 P CB 1.657 33.215 31.700 -0.238 0.000 0.933 236 A N 2.752 125.407 122.820 -0.275 0.000 1.970 236 A HA 0.311 4.627 4.320 -0.006 0.000 0.216 236 A C 1.599 179.111 177.584 -0.119 0.000 1.170 236 A CA 1.474 53.428 52.037 -0.138 0.000 0.645 236 A CB -1.231 17.694 19.000 -0.125 0.000 0.816 236 A HN 0.699 nan 8.150 nan 0.000 0.447 237 G N -0.516 108.183 108.800 -0.169 0.000 2.192 237 G HA2 -0.187 3.769 3.960 -0.006 0.000 0.193 237 G HA3 -0.187 3.769 3.960 -0.006 0.000 0.193 237 G C 0.221 175.057 174.900 -0.106 0.000 0.999 237 G CA 0.825 45.855 45.100 -0.116 0.000 0.659 237 G HN 0.768 nan 8.290 nan 0.000 0.503 238 D N -0.895 119.428 120.400 -0.128 0.000 2.520 238 D HA 0.425 5.062 4.640 -0.006 0.000 0.223 238 D C 1.612 177.844 176.300 -0.114 0.000 1.186 238 D CA 0.885 54.827 54.000 -0.097 0.000 0.821 238 D CB -0.031 40.727 40.800 -0.071 0.000 1.072 238 D HN 1.496 nan 8.370 nan 0.000 0.518 239 G N 0.410 109.105 108.800 -0.176 0.000 2.380 239 G HA2 -0.179 3.778 3.960 -0.006 0.000 0.197 239 G HA3 -0.179 3.778 3.960 -0.006 0.000 0.197 239 G C 0.486 175.270 174.900 -0.193 0.000 1.001 239 G CA 0.156 45.151 45.100 -0.175 0.000 0.668 239 G HN 0.669 nan 8.290 nan 0.000 0.483 240 T N -0.723 113.698 114.554 -0.222 0.000 2.881 240 T HA 0.785 5.131 4.350 -0.006 0.000 0.278 240 T C -0.206 174.195 174.700 -0.497 0.000 0.982 240 T CA -0.547 61.457 62.100 -0.161 0.000 0.989 240 T CB 2.100 70.930 68.868 -0.063 0.000 1.058 240 T HN 0.268 nan 8.240 nan 0.000 0.529 241 F N -0.336 119.370 119.950 -0.406 0.000 2.631 241 F HA 0.609 5.132 4.527 -0.007 0.000 0.328 241 F C 0.367 175.755 175.800 -0.688 0.000 1.067 241 F CA -0.993 56.658 58.000 -0.582 0.000 0.969 241 F CB 2.415 40.986 39.000 -0.714 0.000 1.332 241 F HN 0.541 nan 8.300 nan 0.000 0.490 242 Q N 1.167 120.948 119.800 -0.030 0.000 2.389 242 Q HA 0.605 4.941 4.340 -0.006 0.000 0.277 242 Q C -1.484 174.737 176.000 0.369 0.000 1.082 242 Q CA -1.244 54.726 55.803 0.277 0.000 0.810 242 Q CB 3.725 32.640 28.738 0.294 0.000 1.374 242 Q HN 0.514 nan 8.270 nan 0.000 0.422 243 K N 1.717 122.378 120.400 0.436 0.000 2.578 243 K HA 0.469 4.785 4.320 -0.006 0.000 0.269 243 K C -1.992 174.653 176.600 0.075 0.000 0.941 243 K CA -0.594 55.787 56.287 0.157 0.000 0.847 243 K CB 1.806 34.412 32.500 0.176 0.000 1.397 243 K HN 0.735 nan 8.250 nan 0.000 0.422 244 W N 1.024 122.199 121.300 -0.209 0.000 3.062 244 W HA 0.835 5.491 4.660 -0.006 0.000 0.336 244 W C -1.895 174.491 176.519 -0.220 0.000 1.224 244 W CA -1.099 56.004 57.345 -0.404 0.000 1.159 244 W CB 1.319 30.124 29.460 -1.092 0.000 1.454 244 W HN 0.674 nan 8.180 nan 0.000 0.569 245 A N 1.190 124.221 122.820 0.351 0.000 2.422 245 A HA 0.866 5.183 4.320 -0.006 0.000 0.302 245 A C -1.408 176.560 177.584 0.641 0.000 1.041 245 A CA -0.530 51.774 52.037 0.445 0.000 0.708 245 A CB 1.348 20.578 19.000 0.382 0.000 1.257 245 A HN 1.290 nan 8.150 nan 0.000 0.414 246 A N 1.095 124.164 122.820 0.415 0.000 2.401 246 A HA 0.864 5.180 4.320 -0.006 0.000 0.310 246 A C -0.456 176.954 177.584 -0.291 0.000 1.075 246 A CA -0.223 51.845 52.037 0.051 0.000 0.746 246 A CB 1.443 20.483 19.000 0.068 0.000 1.277 246 A HN 2.191 nan 8.150 nan 0.000 0.425 247 V N -0.514 119.020 119.914 -0.633 0.000 2.925 247 V HA 0.755 4.871 4.120 -0.006 0.000 0.311 247 V C -0.456 175.311 176.094 -0.546 0.000 1.104 247 V CA -0.903 60.998 62.300 -0.666 0.000 0.954 247 V CB 1.320 32.515 31.823 -1.047 0.000 1.022 247 V HN 0.679 nan 8.190 nan 0.000 0.427 248 V N 3.705 123.386 119.914 -0.389 0.000 2.408 248 V HA 0.455 4.571 4.120 -0.006 0.000 0.267 248 V C 0.067 175.935 176.094 -0.377 0.000 1.047 248 V CA -0.130 61.977 62.300 -0.321 0.000 0.937 248 V CB 1.007 32.713 31.823 -0.196 0.000 0.999 248 V HN 0.724 nan 8.190 nan 0.000 0.472 249 V N 7.725 127.395 119.914 -0.405 0.000 2.487 249 V HA 0.393 4.510 4.120 -0.006 0.000 0.298 249 V C -2.384 173.604 176.094 -0.176 0.000 1.028 249 V CA -2.167 59.885 62.300 -0.412 0.000 0.860 249 V CB 2.204 33.650 31.823 -0.628 0.000 0.991 249 V HN 0.682 nan 8.190 nan 0.000 0.427 250 P HA 0.075 nan 4.420 nan 0.000 0.266 250 P C -0.036 177.285 177.300 0.036 0.000 1.195 250 P CA 0.056 63.169 63.100 0.021 0.000 0.768 250 P CB 0.317 32.065 31.700 0.081 0.000 0.838 251 S N 2.081 117.806 115.700 0.042 0.000 2.525 251 S HA 0.344 4.811 4.470 -0.006 0.000 0.285 251 S C 1.380 176.029 174.600 0.082 0.000 1.283 251 S CA 0.326 58.562 58.200 0.061 0.000 1.072 251 S CB -0.558 62.679 63.200 0.062 0.000 0.867 251 S HN 0.980 nan 8.310 nan 0.000 0.492 252 G N 2.846 111.702 108.800 0.094 0.000 2.217 252 G HA2 -0.247 3.709 3.960 -0.006 0.000 0.246 252 G HA3 -0.247 3.709 3.960 -0.006 0.000 0.246 252 G C 0.310 175.281 174.900 0.118 0.000 0.990 252 G CA 0.258 45.417 45.100 0.097 0.000 0.627 252 G HN 0.727 nan 8.290 nan 0.000 0.522 253 Q N -0.145 119.737 119.800 0.137 0.000 2.201 253 Q HA 0.357 4.694 4.340 -0.006 0.000 0.236 253 Q C 1.350 177.514 176.000 0.273 0.000 0.857 253 Q CA -0.025 55.891 55.803 0.188 0.000 1.025 253 Q CB 0.399 29.256 28.738 0.199 0.000 1.124 253 Q HN 0.556 nan 8.270 nan 0.000 0.473 254 E N 0.668 121.006 120.200 0.230 0.000 2.152 254 E HA -0.152 4.194 4.350 -0.006 0.000 0.192 254 E C 1.223 178.047 176.600 0.374 0.000 0.983 254 E CA 1.005 57.559 56.400 0.258 0.000 0.818 254 E CB 0.205 30.039 29.700 0.225 0.000 0.758 254 E HN 0.330 nan 8.360 nan 0.000 0.467 255 Q N -0.087 119.900 119.800 0.311 0.000 2.451 255 Q HA 0.100 4.436 4.340 -0.006 0.000 0.206 255 Q C 1.412 177.543 176.000 0.218 0.000 0.947 255 Q CA 0.202 56.160 55.803 0.258 0.000 0.937 255 Q CB 0.245 29.083 28.738 0.168 0.000 1.025 255 Q HN 0.147 nan 8.270 nan 0.000 0.511 256 R N -0.658 119.982 120.500 0.232 0.000 2.299 256 R HA 0.050 4.387 4.340 -0.006 0.000 0.197 256 R C -0.261 176.056 176.300 0.029 0.000 0.971 256 R CA 0.326 56.484 56.100 0.098 0.000 1.030 256 R CB 0.409 30.721 30.300 0.021 0.000 0.932 256 R HN 0.123 nan 8.270 nan 0.000 0.477 257 Y N 0.165 120.585 120.300 0.199 0.000 2.420 257 Y HA 0.259 4.805 4.550 -0.006 0.000 0.334 257 Y C 0.484 176.597 175.900 0.355 0.000 1.094 257 Y CA -0.613 57.668 58.100 0.302 0.000 1.126 257 Y CB 1.954 40.600 38.460 0.310 0.000 1.217 257 Y HN -0.139 nan 8.280 nan 0.000 0.462 258 T N -1.078 113.764 114.554 0.479 0.000 2.912 258 T HA 0.460 4.807 4.350 -0.006 0.000 0.299 258 T C -1.163 173.437 174.700 -0.167 0.000 1.052 258 T CA -0.849 61.336 62.100 0.140 0.000 0.996 258 T CB 1.080 69.964 68.868 0.025 0.000 1.070 258 T HN 0.775 nan 8.240 nan 0.000 0.465 259 c N 3.563 121.786 118.600 -0.628 0.000 2.355 259 c HA 0.639 5.205 4.570 -0.006 0.000 0.332 259 c C -0.540 173.155 174.090 -0.657 0.000 1.255 259 c CA -0.338 55.438 56.329 -0.921 0.000 1.792 259 c CB -0.440 41.350 42.510 -1.200 0.000 2.300 259 c HN 1.003 nan 8.230 nan 0.000 0.515 260 H N 4.348 123.224 119.070 -0.323 0.000 2.589 260 H HA 0.450 5.003 4.556 -0.006 0.000 0.335 260 H C -0.865 174.362 175.328 -0.167 0.000 1.019 260 H CA -0.268 55.671 56.048 -0.181 0.000 1.213 260 H CB 1.785 31.477 29.762 -0.117 0.000 1.472 260 H HN 0.519 nan 8.280 nan 0.000 0.508 261 V N 4.278 124.159 119.914 -0.055 0.000 2.398 261 V HA 0.222 4.339 4.120 -0.006 0.000 0.286 261 V C -0.031 176.042 176.094 -0.035 0.000 1.026 261 V CA -0.695 61.559 62.300 -0.077 0.000 0.868 261 V CB 1.730 33.487 31.823 -0.110 0.000 0.982 261 V HN 0.707 nan 8.190 nan 0.000 0.443 262 Q N 3.192 122.969 119.800 -0.038 0.000 2.333 262 Q HA 0.618 4.954 4.340 -0.006 0.000 0.268 262 Q C -1.285 174.725 176.000 0.016 0.000 1.007 262 Q CA -0.595 55.201 55.803 -0.012 0.000 0.810 262 Q CB 2.555 31.279 28.738 -0.024 0.000 1.264 262 Q HN 0.864 nan 8.270 nan 0.000 0.452 263 H N 0.232 119.250 119.070 -0.087 0.000 3.012 263 H HA 0.173 4.725 4.556 -0.006 0.000 0.367 263 H C -0.021 175.285 175.328 -0.036 0.000 1.211 263 H CA -0.373 55.624 56.048 -0.085 0.000 1.139 263 H CB 1.604 31.299 29.762 -0.112 0.000 1.838 263 H HN 0.608 nan 8.280 nan 0.000 0.550 264 E N 2.008 121.881 120.200 -0.546 0.000 2.106 264 E HA -0.056 4.290 4.350 -0.006 0.000 0.192 264 E C 1.289 177.829 176.600 -0.100 0.000 0.984 264 E CA 1.060 57.285 56.400 -0.292 0.000 0.806 264 E CB 0.081 29.585 29.700 -0.326 0.000 0.750 264 E HN 0.730 nan 8.360 nan 0.000 0.458 265 G N 0.615 109.431 108.800 0.026 0.000 3.181 265 G HA2 0.114 4.071 3.960 -0.006 0.000 0.219 265 G HA3 0.114 4.071 3.960 -0.006 0.000 0.219 265 G C 0.002 175.020 174.900 0.197 0.000 1.182 265 G CA -0.259 44.961 45.100 0.200 0.000 0.791 265 G HN -0.030 nan 8.290 nan 0.000 0.537 266 L N 0.835 122.155 121.223 0.161 0.000 2.298 266 L HA 0.502 4.838 4.340 -0.006 0.000 0.284 266 L C -1.348 175.557 176.870 0.058 0.000 1.013 266 L CA -2.007 52.898 54.840 0.109 0.000 0.824 266 L CB 2.188 44.313 42.059 0.111 0.000 1.221 266 L HN -0.141 nan 8.230 nan 0.000 0.418 267 P HA -0.074 nan 4.420 nan 0.000 0.215 267 P C -0.731 176.583 177.300 0.022 0.000 1.153 267 P CA 1.309 64.427 63.100 0.030 0.000 0.853 267 P CB 0.224 31.941 31.700 0.029 0.000 0.788 268 K N -1.087 119.327 120.400 0.024 0.000 2.427 268 K HA 0.398 4.715 4.320 -0.006 0.000 0.252 268 K C -2.800 173.813 176.600 0.022 0.000 0.931 268 K CA -2.368 53.931 56.287 0.020 0.000 0.793 268 K CB 1.758 34.268 32.500 0.018 0.000 1.211 268 K HN -0.224 nan 8.250 nan 0.000 0.426 269 P HA 0.015 nan 4.420 nan 0.000 0.263 269 P C -0.844 176.477 177.300 0.034 0.000 1.195 269 P CA 0.123 63.242 63.100 0.031 0.000 0.762 269 P CB 0.385 32.109 31.700 0.039 0.000 0.799 270 L N 3.191 124.419 121.223 0.009 0.000 2.326 270 L HA 0.313 4.649 4.340 -0.006 0.000 0.278 270 L C 0.640 177.457 176.870 -0.088 0.000 1.092 270 L CA -0.067 54.758 54.840 -0.024 0.000 0.810 270 L CB 0.798 42.837 42.059 -0.034 0.000 1.153 270 L HN 0.292 nan 8.230 nan 0.000 0.439 271 T N 4.500 118.982 114.554 -0.121 0.000 2.771 271 T HA 0.600 4.946 4.350 -0.006 0.000 0.281 271 T C -0.267 174.309 174.700 -0.206 0.000 0.982 271 T CA -0.418 61.510 62.100 -0.287 0.000 0.978 271 T CB 0.972 69.729 68.868 -0.185 0.000 0.930 271 T HN 0.263 nan 8.240 nan 0.000 0.447 272 L N 3.298 124.361 121.223 -0.266 0.000 2.362 272 L HA 0.672 5.009 4.340 -0.006 0.000 0.275 272 L C 0.133 176.966 176.870 -0.062 0.000 0.998 272 L CA -0.781 53.982 54.840 -0.128 0.000 0.820 272 L CB 1.940 43.929 42.059 -0.116 0.000 1.270 272 L HN 0.393 nan 8.230 nan 0.000 0.415 273 R N 2.555 123.081 120.500 0.043 0.000 2.673 273 R HA 0.274 4.610 4.340 -0.006 0.000 0.281 273 R C -1.344 175.084 176.300 0.214 0.000 0.991 273 R CA -0.633 55.552 56.100 0.143 0.000 0.896 273 R CB 2.190 32.546 30.300 0.093 0.000 1.201 273 R HN 0.690 nan 8.270 nan 0.000 0.457 274 W N 5.547 126.916 121.300 0.115 0.000 2.216 274 W HA 0.099 4.756 4.660 -0.006 0.000 0.326 274 W C -0.657 175.888 176.519 0.044 0.000 1.319 274 W CA 0.381 57.780 57.345 0.090 0.000 1.213 274 W CB 0.791 30.319 29.460 0.114 0.000 1.171 274 W HN 0.755 nan 8.180 nan 0.000 0.557 275 E N 0.000 119.643 120.200 -0.929 0.000 2.725 275 E HA 0.000 4.346 4.350 -0.006 0.000 0.291 275 E CA 0.000 55.952 56.400 -0.747 0.000 0.976 275 E CB 0.000 29.464 29.700 -0.393 0.000 0.812 275 E HN 0.000 nan 8.360 nan 0.000 0.440