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 3gsx_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSHSMRYFFT SVSRPGRGEP RFIAVGYVDD TQFVRFDSDA ASQRMEPRAP DATA SEQUENCE WIEQEGPEYW DGETRKVKAH SQTHRVDLGT LRGYYNQSEA GSHTVQRMYG DATA SEQUENCE cDVGSDWRFL RGYHQYAYDG KDYIALKEDL RSWTAADMAA QTTKHKWEAA DATA SEQUENCE HVAEQLRAYL EGTcVEWLRR YLENGKETLQ RTDAPKTHMT HHAVSDHEAT DATA SEQUENCE LRcWALSFYP AEITLTWQRD GEDQTQDTEL VETRPAGDGT FQKWVAVVVP DATA SEQUENCE SGQEQRYTcH VQHEGLPKPL TLRW 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 3.955 3.960 -0.008 0.000 0.244 1 G C 0.000 174.773 174.900 -0.211 0.000 0.946 1 G CA 0.000 45.054 45.100 -0.077 0.000 0.502 2 S N -0.579 114.969 115.700 -0.254 0.000 2.614 2 S HA 0.719 5.184 4.470 -0.008 0.000 0.265 2 S C -0.341 173.930 174.600 -0.548 0.000 1.303 2 S CA -0.167 57.887 58.200 -0.243 0.000 1.000 2 S CB 0.967 64.097 63.200 -0.116 0.000 0.935 2 S HN 0.759 nan 8.310 nan 0.000 0.551 3 H N -0.390 118.663 119.070 -0.028 0.000 2.985 3 H HA 0.669 5.221 4.556 -0.008 0.000 0.360 3 H C -0.795 174.519 175.328 -0.024 0.000 1.221 3 H CA -0.556 55.455 56.048 -0.061 0.000 1.121 3 H CB 1.899 31.545 29.762 -0.194 0.000 1.854 3 H HN 0.911 nan 8.280 nan 0.000 0.551 4 S N 0.842 116.636 115.700 0.156 0.000 2.588 4 S HA 0.607 5.072 4.470 -0.008 0.000 0.275 4 S C -0.733 173.974 174.600 0.177 0.000 1.130 4 S CA -0.970 57.327 58.200 0.162 0.000 0.855 4 S CB 2.751 66.071 63.200 0.201 0.000 1.116 4 S HN 0.585 nan 8.310 nan 0.000 0.472 5 M N 1.933 121.649 119.600 0.194 0.000 2.253 5 M HA 0.602 5.077 4.480 -0.008 0.000 0.314 5 M C -1.371 175.083 176.300 0.257 0.000 1.019 5 M CA -0.353 55.090 55.300 0.238 0.000 0.932 5 M CB 1.466 34.221 32.600 0.258 0.000 1.606 5 M HN 0.891 nan 8.290 nan 0.000 0.430 6 R N 3.114 123.747 120.500 0.222 0.000 2.621 6 R HA 0.528 4.863 4.340 -0.008 0.000 0.284 6 R C -2.028 174.202 176.300 -0.117 0.000 0.998 6 R CA -0.552 55.608 56.100 0.099 0.000 0.895 6 R CB 2.287 32.630 30.300 0.071 0.000 1.195 6 R HN 0.621 nan 8.270 nan 0.000 0.450 7 Y N 1.580 121.715 120.300 -0.276 0.000 2.429 7 Y HA 0.508 5.053 4.550 -0.009 0.000 0.342 7 Y C -0.617 174.749 175.900 -0.890 0.000 1.004 7 Y CA -0.575 57.226 58.100 -0.499 0.000 1.075 7 Y CB 1.546 39.651 38.460 -0.591 0.000 1.214 7 Y HN 0.388 nan 8.280 nan 0.000 0.455 8 F N 3.203 122.847 119.950 -0.510 0.000 2.518 8 F HA 0.575 5.095 4.527 -0.011 0.000 0.323 8 F C -1.270 174.159 175.800 -0.619 0.000 1.129 8 F CA -1.081 56.700 58.000 -0.366 0.000 0.920 8 F CB 1.180 40.112 39.000 -0.113 0.000 1.160 8 F HN 0.200 nan 8.300 nan 0.000 0.440 9 F N 0.719 120.809 119.950 0.234 0.000 2.529 9 F HA 0.649 5.171 4.527 -0.009 0.000 0.320 9 F C -0.194 175.734 175.800 0.214 0.000 1.118 9 F CA -0.897 57.194 58.000 0.153 0.000 0.915 9 F CB 2.358 41.529 39.000 0.283 0.000 1.161 9 F HN 0.213 nan 8.300 nan 0.000 0.445 10 T N 1.545 116.237 114.554 0.231 0.000 2.841 10 T HA 0.554 4.899 4.350 -0.008 0.000 0.285 10 T C -0.720 174.152 174.700 0.286 0.000 0.991 10 T CA -0.827 61.408 62.100 0.225 0.000 0.966 10 T CB 1.591 70.522 68.868 0.105 0.000 0.962 10 T HN 0.465 nan 8.240 nan 0.000 0.438 11 S N 1.957 117.891 115.700 0.390 0.000 2.502 11 S HA 0.668 5.133 4.470 -0.008 0.000 0.304 11 S C -0.549 174.190 174.600 0.232 0.000 1.097 11 S CA -0.708 57.738 58.200 0.410 0.000 1.045 11 S CB 1.426 64.973 63.200 0.579 0.000 1.019 11 S HN 0.518 nan 8.310 nan 0.000 0.481 12 V N 3.391 123.419 119.914 0.190 0.000 2.376 12 V HA 0.387 4.502 4.120 -0.008 0.000 0.287 12 V C 0.247 176.415 176.094 0.124 0.000 1.015 12 V CA -0.927 61.448 62.300 0.125 0.000 0.834 12 V CB 1.493 33.363 31.823 0.079 0.000 1.001 12 V HN 1.003 nan 8.190 nan 0.000 0.428 13 S N 5.219 120.996 115.700 0.128 0.000 2.560 13 S HA 0.384 4.849 4.470 -0.008 0.000 0.284 13 S C 0.035 174.684 174.600 0.082 0.000 1.327 13 S CA -0.424 57.848 58.200 0.119 0.000 1.055 13 S CB 0.436 63.725 63.200 0.148 0.000 0.868 13 S HN 0.701 nan 8.310 nan 0.000 0.506 14 R N 3.011 123.556 120.500 0.075 0.000 2.335 14 R HA 0.289 4.624 4.340 -0.008 0.000 0.302 14 R C -2.108 174.222 176.300 0.049 0.000 1.147 14 R CA -1.833 54.299 56.100 0.053 0.000 1.111 14 R CB 0.820 31.151 30.300 0.051 0.000 1.122 14 R HN 0.502 nan 8.270 nan 0.000 0.557 15 P HA -0.190 nan 4.420 nan 0.000 0.214 15 P C 1.446 178.768 177.300 0.036 0.000 1.163 15 P CA 1.346 64.474 63.100 0.047 0.000 0.889 15 P CB 0.260 31.985 31.700 0.042 0.000 0.790 16 G N -1.280 107.537 108.800 0.028 0.000 2.442 16 G HA2 -0.200 3.755 3.960 -0.008 0.000 0.219 16 G HA3 -0.200 3.755 3.960 -0.008 0.000 0.219 16 G C 0.745 175.658 174.900 0.023 0.000 1.141 16 G CA 0.365 45.479 45.100 0.023 0.000 0.763 16 G HN 0.313 nan 8.290 nan 0.000 0.554 17 R N -1.825 118.690 120.500 0.026 0.000 2.633 17 R HA 0.489 4.824 4.340 -0.008 0.000 0.256 17 R C -0.095 176.223 176.300 0.030 0.000 1.131 17 R CA 0.231 56.346 56.100 0.025 0.000 0.994 17 R CB 0.553 30.865 30.300 0.020 0.000 1.261 17 R HN 0.921 nan 8.270 nan 0.000 0.446 18 G N 2.245 111.063 108.800 0.031 0.000 2.660 18 G HA2 -0.199 3.756 3.960 -0.008 0.000 0.247 18 G HA3 -0.199 3.756 3.960 -0.008 0.000 0.247 18 G C -0.920 174.006 174.900 0.044 0.000 1.328 18 G CA -0.424 44.697 45.100 0.035 0.000 0.884 18 G HN 0.627 nan 8.290 nan 0.000 0.531 19 E N 0.828 121.059 120.200 0.051 0.000 2.345 19 E HA 0.445 4.790 4.350 -0.008 0.000 0.259 19 E C -1.982 174.671 176.600 0.088 0.000 1.117 19 E CA -1.231 55.207 56.400 0.064 0.000 0.913 19 E CB 0.550 30.286 29.700 0.061 0.000 1.057 19 E HN 0.342 nan 8.360 nan 0.000 0.432 20 P HA 0.045 nan 4.420 nan 0.000 0.272 20 P C -0.773 176.636 177.300 0.181 0.000 1.223 20 P CA -0.261 62.926 63.100 0.145 0.000 0.784 20 P CB 0.477 32.283 31.700 0.177 0.000 0.923 21 R N 2.251 122.852 120.500 0.168 0.000 2.449 21 R HA 0.285 4.620 4.340 -0.008 0.000 0.296 21 R C -1.372 175.102 176.300 0.291 0.000 1.047 21 R CA 0.260 56.469 56.100 0.183 0.000 1.018 21 R CB -1.026 29.342 30.300 0.114 0.000 0.962 21 R HN 0.390 nan 8.270 nan 0.000 0.428 22 F N 6.149 126.195 119.950 0.161 0.000 2.507 22 F HA 0.563 5.086 4.527 -0.008 0.000 0.328 22 F C -1.215 174.728 175.800 0.239 0.000 1.136 22 F CA -1.089 57.045 58.000 0.222 0.000 0.930 22 F CB 1.003 40.151 39.000 0.247 0.000 1.166 22 F HN 0.443 nan 8.300 nan 0.000 0.436 23 I N 5.608 125.916 120.570 -0.438 0.000 2.498 23 I HA 0.697 4.862 4.170 -0.008 0.000 0.290 23 I C -0.856 174.964 176.117 -0.496 0.000 1.032 23 I CA -0.855 60.238 61.300 -0.345 0.000 1.073 23 I CB 1.989 39.914 38.000 -0.126 0.000 1.251 23 I HN 0.760 nan 8.210 nan 0.000 0.426 24 A N 6.227 128.851 122.820 -0.327 0.000 2.356 24 A HA 0.884 5.199 4.320 -0.008 0.000 0.310 24 A C -0.864 176.643 177.584 -0.128 0.000 1.075 24 A CA -0.590 51.310 52.037 -0.228 0.000 0.746 24 A CB 1.622 20.640 19.000 0.031 0.000 1.221 24 A HN 0.600 nan 8.150 nan 0.000 0.443 25 V N -0.182 119.636 119.914 -0.160 0.000 2.789 25 V HA 0.989 5.104 4.120 -0.008 0.000 0.311 25 V C 0.070 176.122 176.094 -0.070 0.000 1.073 25 V CA -0.116 62.124 62.300 -0.099 0.000 0.921 25 V CB 1.481 33.285 31.823 -0.031 0.000 1.009 25 V HN 1.455 nan 8.190 nan 0.000 0.426 26 G N 2.170 110.787 108.800 -0.306 0.000 2.452 26 G HA2 0.714 4.669 3.960 -0.008 0.000 0.324 26 G HA3 0.714 4.669 3.960 -0.008 0.000 0.324 26 G C -1.964 172.732 174.900 -0.339 0.000 1.214 26 G CA -0.668 44.097 45.100 -0.559 0.000 0.947 26 G HN 0.683 nan 8.290 nan 0.000 0.478 27 Y N 0.201 120.588 120.300 0.145 0.000 2.499 27 Y HA 0.534 5.081 4.550 -0.005 0.000 0.347 27 Y C -0.082 176.096 175.900 0.465 0.000 0.987 27 Y CA -0.797 57.547 58.100 0.406 0.000 1.044 27 Y CB 2.882 41.539 38.460 0.329 0.000 1.245 27 Y HN 0.369 nan 8.280 nan 0.000 0.461 28 V N 4.074 124.325 119.914 0.561 0.000 2.417 28 V HA 0.288 4.403 4.120 -0.008 0.000 0.291 28 V C -0.227 176.091 176.094 0.375 0.000 1.024 28 V CA -0.745 61.749 62.300 0.323 0.000 0.861 28 V CB 1.008 32.886 31.823 0.091 0.000 0.985 28 V HN 0.972 nan 8.190 nan 0.000 0.436 29 D N 3.228 123.809 120.400 0.302 0.000 3.740 29 D HA -0.246 4.389 4.640 -0.008 0.000 0.147 29 D C 0.585 177.072 176.300 0.312 0.000 0.885 29 D CA 1.841 56.001 54.000 0.265 0.000 1.051 29 D CB -0.303 40.670 40.800 0.287 0.000 0.480 29 D HN 0.722 nan 8.370 nan 0.000 0.469 30 D N 0.683 121.277 120.400 0.324 0.000 2.358 30 D HA 0.118 4.753 4.640 -0.008 0.000 0.224 30 D C -0.228 176.515 176.300 0.738 0.000 1.123 30 D CA 0.425 54.671 54.000 0.410 0.000 0.833 30 D CB 0.135 41.015 40.800 0.134 0.000 0.946 30 D HN 0.064 nan 8.370 nan 0.000 0.505 31 T N 1.002 115.979 114.554 0.706 0.000 2.772 31 T HA 0.151 4.496 4.350 -0.008 0.000 0.288 31 T C 0.064 174.981 174.700 0.362 0.000 0.994 31 T CA -0.541 61.887 62.100 0.547 0.000 0.951 31 T CB 2.376 71.548 68.868 0.507 0.000 0.933 31 T HN -0.033 nan 8.240 nan 0.000 0.447 32 Q N 2.707 122.494 119.800 -0.022 0.000 2.313 32 Q HA 0.238 4.573 4.340 -0.008 0.000 0.266 32 Q C -0.119 175.795 176.000 -0.144 0.000 0.989 32 Q CA -0.127 55.370 55.803 -0.511 0.000 0.890 32 Q CB 0.314 28.625 28.738 -0.712 0.000 1.200 32 Q HN 0.829 nan 8.270 nan 0.000 0.396 33 F N 2.884 122.645 119.950 -0.314 0.000 2.789 33 F HA 0.308 4.830 4.527 -0.009 0.000 0.320 33 F C -0.413 175.246 175.800 -0.234 0.000 1.079 33 F CA -0.317 57.458 58.000 -0.375 0.000 1.205 33 F CB 0.308 38.983 39.000 -0.541 0.000 1.046 33 F HN 0.187 nan 8.300 nan 0.000 0.586 34 V N 0.311 119.811 119.914 -0.690 0.000 3.188 34 V HA 0.914 5.029 4.120 -0.008 0.000 0.305 34 V C -1.191 174.750 176.094 -0.255 0.000 1.232 34 V CA -1.183 60.898 62.300 -0.365 0.000 1.043 34 V CB 1.972 33.602 31.823 -0.322 0.000 1.068 34 V HN 0.587 nan 8.190 nan 0.000 0.439 35 R N 1.305 121.762 120.500 -0.073 0.000 2.663 35 R HA 0.831 5.166 4.340 -0.008 0.000 0.267 35 R C -2.027 174.344 176.300 0.118 0.000 1.038 35 R CA -0.560 55.524 56.100 -0.028 0.000 0.886 35 R CB 1.520 31.768 30.300 -0.086 0.000 1.249 35 R HN 1.064 nan 8.270 nan 0.000 0.463 36 F N 1.532 121.463 119.950 -0.031 0.000 2.561 36 F HA 0.530 5.051 4.527 -0.009 0.000 0.313 36 F C -1.569 174.225 175.800 -0.010 0.000 1.126 36 F CA -0.593 57.422 58.000 0.026 0.000 0.918 36 F CB 2.289 41.364 39.000 0.125 0.000 1.199 36 F HN 0.730 nan 8.300 nan 0.000 0.444 37 D N 2.794 122.893 120.400 -0.501 0.000 2.629 37 D HA 0.192 4.827 4.640 -0.008 0.000 0.250 37 D C 0.553 176.562 176.300 -0.485 0.000 1.126 37 D CA -0.105 53.710 54.000 -0.308 0.000 0.852 37 D CB 2.258 42.938 40.800 -0.199 0.000 1.335 37 D HN 0.559 nan 8.370 nan 0.000 0.518 38 S N 2.518 118.167 115.700 -0.086 0.000 2.442 38 S HA -0.151 4.314 4.470 -0.008 0.000 0.236 38 S C 1.006 175.583 174.600 -0.038 0.000 1.007 38 S CA 0.788 59.017 58.200 0.047 0.000 0.965 38 S CB 0.110 63.510 63.200 0.333 0.000 0.773 38 S HN 0.399 nan 8.310 nan 0.000 0.504 39 D N 1.913 122.279 120.400 -0.057 0.000 2.349 39 D HA 0.418 5.053 4.640 -0.008 0.000 0.215 39 D C 0.798 177.048 176.300 -0.084 0.000 1.016 39 D CA 0.481 54.454 54.000 -0.046 0.000 0.870 39 D CB 0.118 40.904 40.800 -0.023 0.000 0.917 39 D HN 0.596 nan 8.370 nan 0.000 0.524 40 A N 0.106 122.835 122.820 -0.151 0.000 2.332 40 A HA 0.567 4.882 4.320 -0.008 0.000 0.258 40 A C 1.464 178.970 177.584 -0.129 0.000 1.087 40 A CA 0.268 52.215 52.037 -0.150 0.000 0.802 40 A CB 0.772 19.650 19.000 -0.203 0.000 1.042 40 A HN 0.108 nan 8.150 nan 0.000 0.489 41 A N 0.578 123.341 122.820 -0.095 0.000 1.929 41 A HA -0.015 4.300 4.320 -0.008 0.000 0.216 41 A C 2.367 179.915 177.584 -0.060 0.000 1.176 41 A CA 2.138 54.136 52.037 -0.065 0.000 0.628 41 A CB -1.029 17.940 19.000 -0.051 0.000 0.816 41 A HN 1.649 nan 8.150 nan 0.000 0.444 42 S N -1.510 114.143 115.700 -0.079 0.000 2.423 42 S HA -0.152 4.313 4.470 -0.008 0.000 0.231 42 S C 0.828 175.424 174.600 -0.008 0.000 1.014 42 S CA 1.110 59.281 58.200 -0.049 0.000 0.965 42 S CB -0.332 62.830 63.200 -0.065 0.000 0.785 42 S HN 0.521 nan 8.310 nan 0.000 0.495 43 Q N 0.644 120.420 119.800 -0.041 0.000 2.435 43 Q HA -0.146 4.189 4.340 -0.008 0.000 0.286 43 Q C -0.685 175.501 176.000 0.310 0.000 1.229 43 Q CA 1.014 56.878 55.803 0.101 0.000 0.884 43 Q CB -1.347 27.479 28.738 0.146 0.000 1.245 43 Q HN 0.682 nan 8.270 nan 0.000 0.488 44 R N -0.427 120.209 120.500 0.227 0.000 2.795 44 R HA 0.517 4.852 4.340 -0.008 0.000 0.275 44 R C 0.194 176.727 176.300 0.388 0.000 0.981 44 R CA -1.393 54.884 56.100 0.295 0.000 0.917 44 R CB 0.806 31.183 30.300 0.129 0.000 1.202 44 R HN 0.155 nan 8.270 nan 0.000 0.469 45 M N 1.805 121.664 119.600 0.432 0.000 2.252 45 M HA 0.033 4.508 4.480 -0.008 0.000 0.348 45 M C -0.431 176.037 176.300 0.281 0.000 1.334 45 M CA 1.219 56.774 55.300 0.424 0.000 1.071 45 M CB 0.251 33.100 32.600 0.415 0.000 1.763 45 M HN 0.345 nan 8.290 nan 0.000 0.452 46 E N 6.806 127.094 120.200 0.146 0.000 2.199 46 E HA 0.475 4.820 4.350 -0.008 0.000 0.269 46 E C -2.464 174.100 176.600 -0.060 0.000 0.899 46 E CA -2.124 54.215 56.400 -0.102 0.000 0.772 46 E CB 1.090 30.722 29.700 -0.114 0.000 1.155 46 E HN 0.475 nan 8.360 nan 0.000 0.408 47 P HA 0.082 nan 4.420 nan 0.000 0.271 47 P C -0.152 177.075 177.300 -0.121 0.000 1.216 47 P CA -0.192 62.874 63.100 -0.057 0.000 0.776 47 P CB 0.998 32.605 31.700 -0.155 0.000 0.881 48 R N 0.673 121.088 120.500 -0.143 0.000 2.541 48 R HA 0.439 4.774 4.340 -0.008 0.000 0.332 48 R C 0.034 176.204 176.300 -0.216 0.000 0.951 48 R CA -0.195 55.801 56.100 -0.174 0.000 1.136 48 R CB 0.817 31.007 30.300 -0.184 0.000 1.449 48 R HN 0.561 nan 8.270 nan 0.000 0.531 49 A N 0.870 123.488 122.820 -0.337 0.000 2.393 49 A HA 0.615 4.931 4.320 -0.008 0.000 0.306 49 A C -2.226 175.052 177.584 -0.510 0.000 1.050 49 A CA -1.315 50.417 52.037 -0.508 0.000 0.724 49 A CB 1.898 20.317 19.000 -0.969 0.000 1.248 49 A HN -0.192 nan 8.150 nan 0.000 0.424 50 P HA -0.153 nan 4.420 nan 0.000 0.216 50 P C 1.386 178.644 177.300 -0.069 0.000 1.150 50 P CA 1.631 64.653 63.100 -0.129 0.000 0.837 50 P CB -0.045 31.644 31.700 -0.017 0.000 0.786 51 W N -1.092 120.227 121.300 0.032 0.000 2.465 51 W HA 0.015 4.669 4.660 -0.010 0.000 0.268 51 W C 1.311 177.850 176.519 0.033 0.000 1.242 51 W CA 0.040 57.399 57.345 0.024 0.000 1.248 51 W CB -1.420 28.038 29.460 -0.005 0.000 1.118 51 W HN -0.073 nan 8.180 nan 0.000 0.587 52 I N 1.850 122.297 120.570 -0.205 0.000 3.059 52 I HA -0.097 4.068 4.170 -0.008 0.000 0.270 52 I C 2.156 178.395 176.117 0.204 0.000 1.238 52 I CA 1.174 62.449 61.300 -0.041 0.000 1.478 52 I CB -0.354 37.548 38.000 -0.164 0.000 1.097 52 I HN -0.110 nan 8.210 nan 0.000 0.455 53 E N -0.133 120.165 120.200 0.163 0.000 2.268 53 E HA -0.240 4.105 4.350 -0.008 0.000 0.195 53 E C 1.893 178.628 176.600 0.226 0.000 0.995 53 E CA 0.673 57.205 56.400 0.220 0.000 0.836 53 E CB -0.075 29.670 29.700 0.075 0.000 0.763 53 E HN 0.628 nan 8.360 nan 0.000 0.491 54 Q N 0.707 120.615 119.800 0.180 0.000 2.234 54 Q HA -0.108 4.227 4.340 -0.008 0.000 0.206 54 Q C 0.240 176.333 176.000 0.154 0.000 0.980 54 Q CA 0.614 56.510 55.803 0.154 0.000 0.869 54 Q CB 0.061 28.885 28.738 0.144 0.000 0.912 54 Q HN 0.196 nan 8.270 nan 0.000 0.436 55 E N 0.765 121.053 120.200 0.147 0.000 2.392 55 E HA 0.151 4.496 4.350 -0.008 0.000 0.264 55 E C 0.211 176.962 176.600 0.253 0.000 1.024 55 E CA 0.150 56.577 56.400 0.046 0.000 0.903 55 E CB 0.668 30.069 29.700 -0.498 0.000 0.963 55 E HN 0.208 nan 8.360 nan 0.000 0.432 56 G N 2.346 111.278 108.800 0.221 0.000 2.588 56 G HA2 0.203 4.158 3.960 -0.008 0.000 0.281 56 G HA3 0.203 4.158 3.960 -0.008 0.000 0.281 56 G C -1.646 173.486 174.900 0.387 0.000 1.236 56 G CA -1.024 44.244 45.100 0.280 0.000 0.969 56 G HN 0.279 nan 8.290 nan 0.000 0.504 57 P HA -0.081 nan 4.420 nan 0.000 0.218 57 P C 1.322 178.787 177.300 0.276 0.000 1.148 57 P CA 1.360 64.662 63.100 0.337 0.000 0.822 57 P CB 0.190 32.016 31.700 0.209 0.000 0.784 58 E N -1.389 118.937 120.200 0.210 0.000 2.077 58 E HA -0.234 4.111 4.350 -0.008 0.000 0.193 58 E C 2.005 178.680 176.600 0.126 0.000 0.989 58 E CA 1.052 57.543 56.400 0.152 0.000 0.800 58 E CB -1.559 28.224 29.700 0.137 0.000 0.746 58 E HN 0.334 nan 8.360 nan 0.000 0.452 59 Y N 0.159 120.460 120.300 0.002 0.000 2.097 59 Y HA -0.266 4.278 4.550 -0.009 0.000 0.282 59 Y C 1.704 177.461 175.900 -0.238 0.000 1.152 59 Y CA 1.770 59.771 58.100 -0.165 0.000 1.136 59 Y CB -0.396 37.910 38.460 -0.257 0.000 0.975 59 Y HN 0.046 nan 8.280 nan 0.000 0.498 60 W N 0.877 122.302 121.300 0.209 0.000 2.363 60 W HA -0.190 4.465 4.660 -0.009 0.000 0.296 60 W C 2.178 178.696 176.519 -0.001 0.000 1.212 60 W CA 1.089 58.489 57.345 0.092 0.000 1.260 60 W CB -0.417 29.136 29.460 0.154 0.000 1.131 60 W HN 0.093 nan 8.180 nan 0.000 0.530 61 D N -0.507 120.009 120.400 0.192 0.000 2.097 61 D HA -0.125 4.510 4.640 -0.008 0.000 0.195 61 D C 2.404 178.700 176.300 -0.006 0.000 0.989 61 D CA 1.868 55.924 54.000 0.094 0.000 0.827 61 D CB -1.147 39.704 40.800 0.086 0.000 0.966 61 D HN 0.220 nan 8.370 nan 0.000 0.456 62 G N 0.979 109.733 108.800 -0.076 0.000 2.402 62 G HA2 -0.221 3.734 3.960 -0.008 0.000 0.216 62 G HA3 -0.221 3.734 3.960 -0.008 0.000 0.216 62 G C 1.532 176.292 174.900 -0.233 0.000 1.162 62 G CA 0.470 45.480 45.100 -0.150 0.000 0.777 62 G HN 0.132 nan 8.290 nan 0.000 0.539 63 E N 0.581 120.564 120.200 -0.362 0.000 2.072 63 E HA -0.083 4.263 4.350 -0.008 0.000 0.191 63 E C 2.769 179.259 176.600 -0.182 0.000 0.985 63 E CA 1.296 57.478 56.400 -0.363 0.000 0.801 63 E CB -0.900 28.457 29.700 -0.571 0.000 0.750 63 E HN 0.317 nan 8.360 nan 0.000 0.452 64 T N 1.442 115.958 114.554 -0.063 0.000 2.652 64 T HA -0.195 4.150 4.350 -0.008 0.000 0.267 64 T C 1.955 176.587 174.700 -0.113 0.000 1.039 64 T CA 1.702 63.789 62.100 -0.022 0.000 1.153 64 T CB -0.182 68.743 68.868 0.095 0.000 0.863 64 T HN 0.191 nan 8.240 nan 0.000 0.428 65 R N 1.257 121.703 120.500 -0.091 0.000 2.097 65 R HA -0.162 4.173 4.340 -0.008 0.000 0.236 65 R C 2.317 178.532 176.300 -0.141 0.000 1.135 65 R CA 1.833 57.873 56.100 -0.101 0.000 0.934 65 R CB -0.161 30.093 30.300 -0.076 0.000 0.846 65 R HN 0.326 nan 8.270 nan 0.000 0.431 66 K N -0.154 120.152 120.400 -0.156 0.000 2.063 66 K HA -0.129 4.186 4.320 -0.008 0.000 0.208 66 K C 2.059 178.543 176.600 -0.194 0.000 1.048 66 K CA 1.532 57.732 56.287 -0.144 0.000 0.928 66 K CB -0.329 32.067 32.500 -0.174 0.000 0.713 66 K HN 0.107 nan 8.250 nan 0.000 0.442 67 V N 1.807 121.527 119.914 -0.324 0.000 2.515 67 V HA -0.237 3.878 4.120 -0.008 0.000 0.250 67 V C 1.821 177.636 176.094 -0.464 0.000 1.058 67 V CA 1.724 63.778 62.300 -0.411 0.000 1.064 67 V CB -0.202 31.406 31.823 -0.358 0.000 0.675 67 V HN 0.268 nan 8.190 nan 0.000 0.461 68 K N -0.204 119.930 120.400 -0.444 0.000 2.103 68 K HA -0.015 4.300 4.320 -0.008 0.000 0.204 68 K C 2.245 178.657 176.600 -0.313 0.000 1.052 68 K CA 1.231 57.270 56.287 -0.414 0.000 0.945 68 K CB -0.342 32.002 32.500 -0.260 0.000 0.722 68 K HN 0.528 nan 8.250 nan 0.000 0.443 69 A N 1.117 123.812 122.820 -0.209 0.000 1.902 69 A HA -0.202 4.113 4.320 -0.008 0.000 0.217 69 A C 1.686 179.153 177.584 -0.194 0.000 1.181 69 A CA 1.573 53.514 52.037 -0.161 0.000 0.623 69 A CB -0.731 18.205 19.000 -0.107 0.000 0.818 69 A HN 0.255 nan 8.150 nan 0.000 0.443 70 H N -0.467 118.372 119.070 -0.385 0.000 2.290 70 H HA -0.113 4.438 4.556 -0.009 0.000 0.298 70 H C 2.666 177.584 175.328 -0.684 0.000 1.087 70 H CA 1.790 57.548 56.048 -0.482 0.000 1.291 70 H CB -0.419 29.035 29.762 -0.513 0.000 1.369 70 H HN 0.514 nan 8.280 nan 0.000 0.492 71 S N -0.338 114.829 115.700 -0.888 0.000 2.370 71 S HA -0.202 4.263 4.470 -0.008 0.000 0.226 71 S C 2.016 176.324 174.600 -0.488 0.000 1.033 71 S CA 1.275 58.724 58.200 -1.252 0.000 1.011 71 S CB -0.021 62.407 63.200 -1.286 0.000 0.852 71 S HN 0.356 nan 8.310 nan 0.000 0.457 72 Q N 0.405 120.013 119.800 -0.319 0.000 2.123 72 Q HA -0.010 4.325 4.340 -0.008 0.000 0.199 72 Q C 2.395 178.342 176.000 -0.088 0.000 0.966 72 Q CA 1.613 57.320 55.803 -0.160 0.000 0.845 72 Q CB -1.341 27.317 28.738 -0.133 0.000 0.907 72 Q HN 0.575 nan 8.270 nan 0.000 0.439 73 T N 0.592 115.090 114.554 -0.092 0.000 2.684 73 T HA -0.161 4.184 4.350 -0.008 0.000 0.267 73 T C 1.643 176.422 174.700 0.132 0.000 1.036 73 T CA 1.381 63.479 62.100 -0.003 0.000 1.148 73 T CB -0.381 68.468 68.868 -0.031 0.000 0.863 73 T HN 0.472 nan 8.240 nan 0.000 0.436 74 H N 0.414 119.478 119.070 -0.010 0.000 2.319 74 H HA -0.088 4.463 4.556 -0.008 0.000 0.297 74 H C 2.786 178.144 175.328 0.051 0.000 1.097 74 H CA 1.425 57.523 56.048 0.084 0.000 1.285 74 H CB 0.006 29.857 29.762 0.149 0.000 1.368 74 H HN 0.191 nan 8.280 nan 0.000 0.495 75 R N 1.056 121.631 120.500 0.125 0.000 2.080 75 R HA -0.146 4.189 4.340 -0.008 0.000 0.236 75 R C 2.314 178.633 176.300 0.030 0.000 1.137 75 R CA 1.875 58.014 56.100 0.065 0.000 0.943 75 R CB -0.434 29.876 30.300 0.017 0.000 0.846 75 R HN 0.086 nan 8.270 nan 0.000 0.431 76 V N 1.867 121.785 119.914 0.006 0.000 2.332 76 V HA -0.262 3.853 4.120 -0.008 0.000 0.248 76 V C 1.868 177.928 176.094 -0.055 0.000 1.055 76 V CA 2.212 64.495 62.300 -0.028 0.000 1.038 76 V CB -0.637 31.165 31.823 -0.035 0.000 0.651 76 V HN 0.398 nan 8.190 nan 0.000 0.450 77 D N 0.088 120.474 120.400 -0.023 0.000 2.123 77 D HA -0.153 4.482 4.640 -0.008 0.000 0.196 77 D C 2.101 178.322 176.300 -0.133 0.000 0.992 77 D CA 1.244 55.204 54.000 -0.068 0.000 0.833 77 D CB -0.333 40.498 40.800 0.052 0.000 0.954 77 D HN 0.355 nan 8.370 nan 0.000 0.455 78 L N 0.285 121.480 121.223 -0.045 0.000 2.083 78 L HA -0.083 4.252 4.340 -0.008 0.000 0.209 78 L C 2.518 179.337 176.870 -0.084 0.000 1.083 78 L CA 1.443 56.267 54.840 -0.026 0.000 0.752 78 L CB -0.532 41.578 42.059 0.085 0.000 0.899 78 L HN 0.094 nan 8.230 nan 0.000 0.433 79 G N -1.160 107.587 108.800 -0.087 0.000 2.404 79 G HA2 -0.201 3.754 3.960 -0.008 0.000 0.215 79 G HA3 -0.201 3.754 3.960 -0.008 0.000 0.215 79 G C 1.572 176.346 174.900 -0.209 0.000 1.174 79 G CA 1.111 46.145 45.100 -0.108 0.000 0.780 79 G HN 0.281 nan 8.290 nan 0.000 0.537 80 T N 1.516 115.892 114.554 -0.296 0.000 2.708 80 T HA -0.063 4.282 4.350 -0.008 0.000 0.266 80 T C 2.424 176.671 174.700 -0.754 0.000 1.037 80 T CA 1.016 62.794 62.100 -0.536 0.000 1.146 80 T CB -0.214 68.306 68.868 -0.579 0.000 0.865 80 T HN 0.132 nan 8.240 nan 0.000 0.435 81 L N 0.280 121.143 121.223 -0.601 0.000 2.109 81 L HA 0.026 4.361 4.340 -0.008 0.000 0.207 81 L C 2.853 179.560 176.870 -0.271 0.000 1.086 81 L CA 1.042 55.540 54.840 -0.570 0.000 0.760 81 L CB -0.443 41.032 42.059 -0.974 0.000 0.910 81 L HN 0.123 nan 8.230 nan 0.000 0.437 82 R N 0.254 120.623 120.500 -0.218 0.000 2.091 82 R HA -0.169 4.166 4.340 -0.008 0.000 0.238 82 R C 2.215 178.492 176.300 -0.039 0.000 1.136 82 R CA 1.596 57.648 56.100 -0.081 0.000 0.959 82 R CB -0.473 29.784 30.300 -0.072 0.000 0.856 82 R HN 0.418 nan 8.270 nan 0.000 0.437 83 G N -0.478 108.249 108.800 -0.122 0.000 2.402 83 G HA2 -0.251 3.704 3.960 -0.008 0.000 0.216 83 G HA3 -0.251 3.704 3.960 -0.008 0.000 0.216 83 G C 0.958 175.856 174.900 -0.003 0.000 1.162 83 G CA 0.483 45.532 45.100 -0.085 0.000 0.777 83 G HN 0.285 nan 8.290 nan 0.000 0.539 84 Y N -0.193 120.006 120.300 -0.168 0.000 2.224 84 Y HA -0.009 4.535 4.550 -0.009 0.000 0.289 84 Y C 1.954 177.645 175.900 -0.348 0.000 1.146 84 Y CA 0.050 57.968 58.100 -0.303 0.000 1.182 84 Y CB -0.649 37.522 38.460 -0.481 0.000 0.983 84 Y HN 0.300 nan 8.280 nan 0.000 0.524 85 Y N 0.143 120.521 120.300 0.130 0.000 2.493 85 Y HA 0.151 4.697 4.550 -0.007 0.000 0.275 85 Y C 0.391 176.333 175.900 0.070 0.000 1.183 85 Y CA -0.688 57.477 58.100 0.107 0.000 1.258 85 Y CB -0.621 37.926 38.460 0.146 0.000 1.108 85 Y HN 0.065 nan 8.280 nan 0.000 0.521 86 N N 1.325 120.112 118.700 0.144 0.000 2.716 86 N HA -0.241 4.494 4.740 -0.008 0.000 0.250 86 N C -0.540 175.032 175.510 0.104 0.000 1.033 86 N CA 0.837 53.946 53.050 0.098 0.000 0.727 86 N CB -1.203 37.334 38.487 0.082 0.000 0.950 86 N HN 0.553 nan 8.380 nan 0.000 0.541 87 Q N -0.307 119.555 119.800 0.103 0.000 2.193 87 Q HA 0.518 4.853 4.340 -0.008 0.000 0.246 87 Q C 0.781 176.829 176.000 0.080 0.000 0.959 87 Q CA -0.622 55.239 55.803 0.096 0.000 0.904 87 Q CB 1.160 29.935 28.738 0.061 0.000 1.238 87 Q HN 0.406 nan 8.270 nan 0.000 0.469 88 S N -0.013 115.747 115.700 0.101 0.000 2.652 88 S HA 0.158 4.623 4.470 -0.008 0.000 0.267 88 S C 0.518 175.179 174.600 0.102 0.000 1.201 88 S CA -0.513 57.739 58.200 0.086 0.000 0.996 88 S CB 0.716 63.961 63.200 0.076 0.000 1.054 88 S HN 0.605 nan 8.310 nan 0.000 0.561 89 E N -0.138 120.109 120.200 0.078 0.000 2.474 89 E HA 0.159 4.504 4.350 -0.008 0.000 0.194 89 E C 1.863 178.511 176.600 0.080 0.000 1.041 89 E CA 0.577 57.024 56.400 0.078 0.000 0.874 89 E CB -0.052 29.679 29.700 0.051 0.000 0.914 89 E HN 0.711 nan 8.360 nan 0.000 0.498 90 A N 1.200 124.065 122.820 0.075 0.000 1.930 90 A HA 0.116 4.431 4.320 -0.008 0.000 0.215 90 A C 1.512 179.119 177.584 0.039 0.000 1.176 90 A CA 1.107 53.174 52.037 0.050 0.000 0.632 90 A CB -0.271 18.752 19.000 0.038 0.000 0.819 90 A HN 0.173 nan 8.150 nan 0.000 0.445 91 G N -0.752 108.081 108.800 0.055 0.000 2.425 91 G HA2 0.432 4.387 3.960 -0.008 0.000 0.302 91 G HA3 0.432 4.387 3.960 -0.008 0.000 0.302 91 G C -0.166 174.667 174.900 -0.112 0.000 1.159 91 G CA 0.220 45.288 45.100 -0.054 0.000 0.865 91 G HN 0.219 nan 8.290 nan 0.000 0.515 92 S N 0.082 115.654 115.700 -0.213 0.000 2.565 92 S HA 0.436 4.901 4.470 -0.008 0.000 0.274 92 S C -0.326 174.006 174.600 -0.447 0.000 1.309 92 S CA -0.597 57.496 58.200 -0.179 0.000 1.043 92 S CB 0.114 63.250 63.200 -0.106 0.000 0.939 92 S HN 0.565 nan 8.310 nan 0.000 0.504 93 H N 1.499 120.572 119.070 0.004 0.000 2.894 93 H HA 0.461 5.012 4.556 -0.009 0.000 0.368 93 H C -0.762 174.561 175.328 -0.008 0.000 1.181 93 H CA -0.642 55.380 56.048 -0.044 0.000 1.146 93 H CB 1.912 31.688 29.762 0.024 0.000 1.839 93 H HN 0.508 nan 8.280 nan 0.000 0.557 94 T N 1.948 116.528 114.554 0.042 0.000 2.848 94 T HA 0.384 4.729 4.350 -0.008 0.000 0.285 94 T C -0.078 174.660 174.700 0.062 0.000 0.995 94 T CA -0.808 61.314 62.100 0.037 0.000 0.970 94 T CB 1.464 70.316 68.868 -0.028 0.000 0.976 94 T HN 0.451 nan 8.240 nan 0.000 0.441 95 V N 1.516 121.461 119.914 0.052 0.000 2.628 95 V HA 0.760 4.875 4.120 -0.008 0.000 0.306 95 V C -0.856 175.154 176.094 -0.139 0.000 1.045 95 V CA -0.904 61.319 62.300 -0.129 0.000 0.905 95 V CB 1.694 33.333 31.823 -0.306 0.000 0.997 95 V HN 0.863 nan 8.190 nan 0.000 0.436 96 Q N 2.723 122.394 119.800 -0.214 0.000 2.356 96 Q HA 0.642 4.977 4.340 -0.008 0.000 0.270 96 Q C -0.967 175.014 176.000 -0.032 0.000 1.058 96 Q CA -0.653 55.142 55.803 -0.012 0.000 0.802 96 Q CB 3.207 31.973 28.738 0.046 0.000 1.303 96 Q HN 0.851 nan 8.270 nan 0.000 0.444 97 R N 2.792 123.447 120.500 0.259 0.000 2.628 97 R HA 0.583 4.918 4.340 -0.008 0.000 0.288 97 R C -1.641 174.888 176.300 0.382 0.000 0.980 97 R CA -0.568 55.753 56.100 0.368 0.000 0.891 97 R CB 1.558 32.211 30.300 0.587 0.000 1.188 97 R HN 0.574 nan 8.270 nan 0.000 0.450 98 M N 5.478 125.206 119.600 0.214 0.000 2.327 98 M HA 0.343 4.819 4.480 -0.008 0.000 0.298 98 M C -2.032 174.354 176.300 0.144 0.000 1.065 98 M CA -0.658 54.646 55.300 0.006 0.000 0.916 98 M CB 1.731 34.262 32.600 -0.115 0.000 1.630 98 M HN 0.734 nan 8.290 nan 0.000 0.442 99 Y N 1.773 122.192 120.300 0.198 0.000 2.644 99 Y HA 0.962 5.507 4.550 -0.009 0.000 0.338 99 Y C -0.465 175.613 175.900 0.296 0.000 1.119 99 Y CA -0.582 57.700 58.100 0.303 0.000 1.060 99 Y CB 1.102 39.766 38.460 0.341 0.000 1.294 99 Y HN 0.930 nan 8.280 nan 0.000 0.472 100 G N -0.799 108.219 108.800 0.362 0.000 2.327 100 G HA2 0.458 4.413 3.960 -0.008 0.000 0.291 100 G HA3 0.458 4.413 3.960 -0.008 0.000 0.291 100 G C -1.697 172.889 174.900 -0.522 0.000 1.290 100 G CA -0.462 44.721 45.100 0.139 0.000 0.857 100 G HN 1.597 nan 8.290 nan 0.000 0.520 101 c N -0.777 117.697 118.600 -0.209 0.000 2.802 101 c HA 0.900 5.465 4.570 -0.008 0.000 0.307 101 c C -1.110 172.990 174.090 0.016 0.000 1.222 101 c CA -1.251 54.975 56.329 -0.171 0.000 1.580 101 c CB 1.653 44.186 42.510 0.039 0.000 2.119 101 c HN 0.714 nan 8.230 nan 0.000 0.479 102 D N 0.966 121.373 120.400 0.012 0.000 2.198 102 D HA 0.682 5.317 4.640 -0.008 0.000 0.247 102 D C -0.238 176.025 176.300 -0.060 0.000 1.010 102 D CA -0.072 53.949 54.000 0.035 0.000 0.880 102 D CB 2.080 42.914 40.800 0.058 0.000 1.209 102 D HN 0.929 nan 8.370 nan 0.000 0.451 103 V N -1.564 118.349 119.914 -0.002 0.000 2.876 103 V HA 0.938 5.053 4.120 -0.008 0.000 0.312 103 V C 0.478 176.602 176.094 0.050 0.000 1.085 103 V CA -0.821 61.493 62.300 0.023 0.000 0.945 103 V CB 1.530 33.395 31.823 0.071 0.000 1.017 103 V HN 0.509 nan 8.190 nan 0.000 0.428 104 G N 1.468 110.310 108.800 0.070 0.000 2.508 104 G HA2 0.396 4.351 3.960 -0.008 0.000 0.278 104 G HA3 0.396 4.351 3.960 -0.008 0.000 0.278 104 G C 0.826 175.835 174.900 0.182 0.000 1.389 104 G CA 0.133 45.277 45.100 0.074 0.000 1.050 104 G HN 1.020 nan 8.290 nan 0.000 0.522 105 S N 0.407 116.189 115.700 0.136 0.000 2.419 105 S HA -0.139 4.326 4.470 -0.008 0.000 0.235 105 S C 1.769 176.500 174.600 0.219 0.000 1.019 105 S CA 1.694 60.007 58.200 0.188 0.000 0.982 105 S CB -0.228 63.020 63.200 0.079 0.000 0.789 105 S HN 0.767 nan 8.310 nan 0.000 0.490 106 D N -1.105 119.391 120.400 0.160 0.000 2.349 106 D HA -0.082 4.553 4.640 -0.008 0.000 0.224 106 D C -0.165 176.262 176.300 0.211 0.000 1.029 106 D CA -0.098 53.950 54.000 0.080 0.000 0.879 106 D CB -0.539 40.288 40.800 0.045 0.000 0.906 106 D HN 0.393 nan 8.370 nan 0.000 0.528 107 W N 0.691 122.022 121.300 0.051 0.000 3.834 107 W HA -0.240 4.415 4.660 -0.008 0.000 0.320 107 W C -0.304 176.241 176.519 0.044 0.000 1.201 107 W CA -0.597 56.779 57.345 0.052 0.000 0.701 107 W CB -2.722 26.750 29.460 0.021 0.000 2.264 107 W HN 0.093 nan 8.180 nan 0.000 1.413 108 R N 0.132 120.775 120.500 0.239 0.000 2.486 108 R HA 0.461 4.797 4.340 -0.008 0.000 0.286 108 R C 0.339 176.741 176.300 0.171 0.000 0.999 108 R CA -1.254 54.956 56.100 0.182 0.000 0.993 108 R CB 0.613 30.996 30.300 0.137 0.000 1.084 108 R HN -0.148 nan 8.270 nan 0.000 0.487 109 F N 2.649 122.629 119.950 0.050 0.000 2.604 109 F HA -0.155 4.368 4.527 -0.007 0.000 0.393 109 F C 0.354 176.178 175.800 0.040 0.000 1.043 109 F CA 0.813 58.832 58.000 0.031 0.000 1.227 109 F CB 0.369 39.374 39.000 0.009 0.000 1.016 109 F HN 0.447 nan 8.300 nan 0.000 0.556 110 L N 4.885 125.688 121.223 -0.700 0.000 2.519 110 L HA 0.334 4.669 4.340 -0.008 0.000 0.194 110 L C 0.497 176.820 176.870 -0.911 0.000 1.072 110 L CA 0.018 54.513 54.840 -0.574 0.000 0.845 110 L CB 0.203 42.109 42.059 -0.255 0.000 1.138 110 L HN 0.499 nan 8.230 nan 0.000 0.487 111 R N -1.072 118.799 120.500 -1.049 0.000 2.604 111 R HA 0.514 4.849 4.340 -0.008 0.000 0.270 111 R C -1.064 175.073 176.300 -0.270 0.000 1.052 111 R CA -0.434 55.367 56.100 -0.498 0.000 0.902 111 R CB 2.112 32.380 30.300 -0.054 0.000 1.233 111 R HN 0.091 nan 8.270 nan 0.000 0.455 112 G N 1.359 110.216 108.800 0.095 0.000 2.533 112 G HA2 0.740 4.695 3.960 -0.008 0.000 0.304 112 G HA3 0.740 4.695 3.960 -0.008 0.000 0.304 112 G C -1.685 173.266 174.900 0.085 0.000 1.263 112 G CA -0.535 44.584 45.100 0.032 0.000 0.964 112 G HN 0.495 nan 8.290 nan 0.000 0.479 113 Y N -1.089 119.363 120.300 0.254 0.000 2.592 113 Y HA 0.751 5.299 4.550 -0.003 0.000 0.334 113 Y C -1.027 175.100 175.900 0.378 0.000 1.136 113 Y CA -1.496 56.754 58.100 0.250 0.000 1.042 113 Y CB 1.953 40.524 38.460 0.186 0.000 1.325 113 Y HN 0.704 nan 8.280 nan 0.000 0.457 114 H N 2.536 121.868 119.070 0.437 0.000 3.287 114 H HA 0.305 4.856 4.556 -0.008 0.000 0.330 114 H C -1.951 173.681 175.328 0.506 0.000 1.064 114 H CA -0.428 55.908 56.048 0.479 0.000 1.544 114 H CB 1.708 31.691 29.762 0.369 0.000 1.918 114 H HN 1.009 nan 8.280 nan 0.000 0.477 115 Q N 4.085 124.094 119.800 0.349 0.000 2.423 115 Q HA 0.482 4.817 4.340 -0.008 0.000 0.278 115 Q C -1.807 174.442 176.000 0.416 0.000 1.097 115 Q CA -1.266 54.791 55.803 0.423 0.000 0.809 115 Q CB 3.295 32.227 28.738 0.324 0.000 1.391 115 Q HN 0.460 nan 8.270 nan 0.000 0.428 116 Y N 0.178 120.680 120.300 0.337 0.000 2.470 116 Y HA 0.705 5.250 4.550 -0.008 0.000 0.341 116 Y C -1.827 174.266 175.900 0.321 0.000 1.021 116 Y CA -0.498 57.800 58.100 0.332 0.000 1.025 116 Y CB 2.317 41.043 38.460 0.444 0.000 1.266 116 Y HN 0.993 nan 8.280 nan 0.000 0.448 117 A N 4.432 127.236 122.820 -0.028 0.000 2.435 117 A HA 0.689 5.004 4.320 -0.008 0.000 0.304 117 A C -2.593 174.981 177.584 -0.017 0.000 1.064 117 A CA -0.603 51.488 52.037 0.089 0.000 0.727 117 A CB 1.255 20.301 19.000 0.077 0.000 1.284 117 A HN 0.687 nan 8.150 nan 0.000 0.415 118 Y N 1.100 121.387 120.300 -0.021 0.000 2.350 118 Y HA 0.435 4.980 4.550 -0.008 0.000 0.338 118 Y C -0.212 175.662 175.900 -0.043 0.000 0.961 118 Y CA -1.009 57.042 58.100 -0.081 0.000 1.100 118 Y CB 1.248 39.656 38.460 -0.087 0.000 1.179 118 Y HN 0.886 nan 8.280 nan 0.000 0.454 119 D N 4.448 124.569 120.400 -0.465 0.000 2.737 119 D HA -0.194 4.441 4.640 -0.008 0.000 0.233 119 D C 1.167 177.364 176.300 -0.173 0.000 1.155 119 D CA 2.028 55.801 54.000 -0.378 0.000 0.667 119 D CB -1.136 39.344 40.800 -0.533 0.000 1.060 119 D HN 1.276 nan 8.370 nan 0.000 0.427 120 G N -0.845 107.903 108.800 -0.087 0.000 2.159 120 G HA2 -0.351 3.604 3.960 -0.008 0.000 0.256 120 G HA3 -0.351 3.604 3.960 -0.008 0.000 0.256 120 G C 0.202 175.105 174.900 0.005 0.000 0.977 120 G CA 0.681 45.762 45.100 -0.032 0.000 0.652 120 G HN 0.502 nan 8.290 nan 0.000 0.531 121 K N 0.573 120.990 120.400 0.028 0.000 2.259 121 K HA 0.449 4.764 4.320 -0.008 0.000 0.252 121 K C -0.799 175.894 176.600 0.155 0.000 0.936 121 K CA -1.168 55.164 56.287 0.076 0.000 0.810 121 K CB 1.316 33.855 32.500 0.065 0.000 1.143 121 K HN 0.015 nan 8.250 nan 0.000 0.427 122 D N 1.612 122.105 120.400 0.155 0.000 2.658 122 D HA -0.135 4.500 4.640 -0.008 0.000 0.230 122 D C -0.039 176.436 176.300 0.291 0.000 1.118 122 D CA 0.825 54.948 54.000 0.205 0.000 0.848 122 D CB 0.261 41.151 40.800 0.150 0.000 1.160 122 D HN 0.481 nan 8.370 nan 0.000 0.497 123 Y N 2.996 123.438 120.300 0.236 0.000 2.687 123 Y HA 0.402 4.946 4.550 -0.010 0.000 0.246 123 Y C 0.217 176.234 175.900 0.196 0.000 1.061 123 Y CA 0.066 58.323 58.100 0.262 0.000 1.400 123 Y CB 0.552 39.258 38.460 0.410 0.000 1.325 123 Y HN 0.423 nan 8.280 nan 0.000 0.498 124 I N 0.766 121.507 120.570 0.285 0.000 2.722 124 I HA 0.663 4.828 4.170 -0.008 0.000 0.295 124 I C -1.768 174.630 176.117 0.470 0.000 1.161 124 I CA -0.988 60.419 61.300 0.177 0.000 1.032 124 I CB 2.035 39.961 38.000 -0.124 0.000 1.244 124 I HN 0.232 nan 8.210 nan 0.000 0.421 125 A N 6.110 129.234 122.820 0.507 0.000 2.515 125 A HA 0.674 4.989 4.320 -0.008 0.000 0.298 125 A C -1.748 176.181 177.584 0.574 0.000 1.059 125 A CA -0.538 51.837 52.037 0.563 0.000 0.698 125 A CB 1.673 20.889 19.000 0.361 0.000 1.289 125 A HN 0.616 nan 8.150 nan 0.000 0.404 126 L N 1.479 122.952 121.223 0.417 0.000 2.380 126 L HA 0.343 4.678 4.340 -0.008 0.000 0.273 126 L C 0.498 177.360 176.870 -0.013 0.000 1.138 126 L CA 0.481 55.234 54.840 -0.146 0.000 0.832 126 L CB 0.266 42.160 42.059 -0.275 0.000 1.124 126 L HN 0.728 nan 8.230 nan 0.000 0.454 127 K N 3.354 123.688 120.400 -0.110 0.000 2.120 127 K HA 0.118 4.433 4.320 -0.008 0.000 0.245 127 K C 1.052 177.657 176.600 0.008 0.000 1.024 127 K CA -0.390 55.889 56.287 -0.013 0.000 0.906 127 K CB 0.524 33.010 32.500 -0.023 0.000 1.051 127 K HN 0.630 nan 8.250 nan 0.000 0.491 128 E N 1.295 121.523 120.200 0.047 0.000 2.097 128 E HA -0.252 4.093 4.350 -0.008 0.000 0.196 128 E C 1.191 177.832 176.600 0.068 0.000 1.000 128 E CA 1.828 58.272 56.400 0.073 0.000 0.804 128 E CB -0.102 29.636 29.700 0.063 0.000 0.740 128 E HN 0.617 nan 8.360 nan 0.000 0.454 129 D N 0.835 121.253 120.400 0.030 0.000 2.371 129 D HA -0.144 4.491 4.640 -0.008 0.000 0.221 129 D C 1.022 177.319 176.300 -0.005 0.000 0.986 129 D CA 0.287 54.301 54.000 0.024 0.000 0.899 129 D CB -0.430 40.373 40.800 0.005 0.000 0.902 129 D HN 0.245 nan 8.370 nan 0.000 0.530 130 L N -1.641 119.557 121.223 -0.042 0.000 4.001 130 L HA -0.297 4.038 4.340 -0.008 0.000 0.413 130 L C 1.062 177.830 176.870 -0.171 0.000 1.185 130 L CA 0.570 55.343 54.840 -0.113 0.000 0.963 130 L CB -1.780 40.251 42.059 -0.047 0.000 1.976 130 L HN 0.168 nan 8.230 nan 0.000 0.939 131 R N -0.867 119.532 120.500 -0.168 0.000 2.453 131 R HA 0.219 4.554 4.340 -0.008 0.000 0.233 131 R C 0.740 176.934 176.300 -0.177 0.000 0.895 131 R CA 0.780 56.800 56.100 -0.134 0.000 1.028 131 R CB 0.976 31.243 30.300 -0.055 0.000 1.255 131 R HN 0.523 nan 8.270 nan 0.000 0.571 132 S N -1.218 114.313 115.700 -0.281 0.000 2.685 132 S HA 0.579 5.044 4.470 -0.008 0.000 0.282 132 S C -1.529 172.823 174.600 -0.412 0.000 1.159 132 S CA -1.004 57.059 58.200 -0.228 0.000 0.833 132 S CB 1.347 64.522 63.200 -0.042 0.000 1.151 132 S HN 0.176 nan 8.310 nan 0.000 0.485 133 W N 0.142 121.476 121.300 0.056 0.000 2.761 133 W HA 0.608 5.262 4.660 -0.010 0.000 0.340 133 W C -0.678 175.853 176.519 0.020 0.000 1.072 133 W CA -0.576 56.807 57.345 0.063 0.000 1.215 133 W CB 2.082 31.578 29.460 0.059 0.000 1.420 133 W HN 0.586 nan 8.180 nan 0.000 0.519 134 T N 2.561 117.285 114.554 0.284 0.000 2.770 134 T HA 0.628 4.973 4.350 -0.008 0.000 0.297 134 T C -0.337 174.426 174.700 0.105 0.000 0.997 134 T CA -0.426 61.766 62.100 0.152 0.000 0.949 134 T CB 0.597 69.545 68.868 0.133 0.000 0.941 134 T HN 0.481 nan 8.240 nan 0.000 0.457 135 A N 2.184 125.001 122.820 -0.005 0.000 2.287 135 A HA 0.761 5.076 4.320 -0.008 0.000 0.317 135 A C 1.222 178.737 177.584 -0.116 0.000 1.220 135 A CA -0.714 51.236 52.037 -0.145 0.000 0.835 135 A CB 0.680 19.526 19.000 -0.256 0.000 1.180 135 A HN 0.905 nan 8.150 nan 0.000 0.500 136 A N 2.203 124.955 122.820 -0.114 0.000 2.016 136 A HA 0.297 4.612 4.320 -0.008 0.000 0.217 136 A C 0.777 178.341 177.584 -0.032 0.000 1.162 136 A CA 1.719 53.737 52.037 -0.032 0.000 0.662 136 A CB -0.262 18.758 19.000 0.032 0.000 0.812 136 A HN 0.910 nan 8.150 nan 0.000 0.450 137 D N -4.111 116.238 120.400 -0.085 0.000 2.812 137 D HA 0.321 4.956 4.640 -0.008 0.000 0.318 137 D C 0.455 176.671 176.300 -0.140 0.000 1.234 137 D CA -0.646 53.323 54.000 -0.051 0.000 0.989 137 D CB -0.145 40.696 40.800 0.067 0.000 1.442 137 D HN -0.167 nan 8.370 nan 0.000 0.537 138 M N 0.033 119.561 119.600 -0.120 0.000 2.319 138 M HA 0.165 4.640 4.480 -0.008 0.000 0.265 138 M C 1.947 178.067 176.300 -0.299 0.000 1.068 138 M CA 1.347 56.541 55.300 -0.177 0.000 1.118 138 M CB -1.535 30.988 32.600 -0.128 0.000 1.395 138 M HN 0.669 nan 8.290 nan 0.000 0.435 139 A N 0.343 122.961 122.820 -0.336 0.000 1.877 139 A HA 0.014 4.329 4.320 -0.008 0.000 0.216 139 A C 2.422 179.714 177.584 -0.487 0.000 1.186 139 A CA 2.062 53.783 52.037 -0.526 0.000 0.620 139 A CB -0.899 17.791 19.000 -0.516 0.000 0.822 139 A HN 0.449 nan 8.150 nan 0.000 0.443 140 A N -1.214 121.269 122.820 -0.562 0.000 1.969 140 A HA -0.145 4.170 4.320 -0.008 0.000 0.218 140 A C 2.111 179.320 177.584 -0.626 0.000 1.169 140 A CA 2.011 53.479 52.037 -0.949 0.000 0.635 140 A CB -0.434 17.907 19.000 -1.097 0.000 0.810 140 A HN 0.515 nan 8.150 nan 0.000 0.445 141 Q N -0.229 119.292 119.800 -0.465 0.000 2.124 141 Q HA -0.106 4.229 4.340 -0.008 0.000 0.202 141 Q C 1.978 177.704 176.000 -0.456 0.000 0.977 141 Q CA 2.418 57.960 55.803 -0.435 0.000 0.850 141 Q CB -0.912 27.650 28.738 -0.293 0.000 0.901 141 Q HN 0.554 nan 8.270 nan 0.000 0.429 142 T N -0.324 114.000 114.554 -0.382 0.000 2.746 142 T HA -0.125 4.221 4.350 -0.008 0.000 0.267 142 T C 1.644 176.136 174.700 -0.346 0.000 1.039 142 T CA 1.768 63.687 62.100 -0.301 0.000 1.142 142 T CB -0.523 68.079 68.868 -0.444 0.000 0.866 142 T HN 0.416 nan 8.240 nan 0.000 0.444 143 T N 1.747 116.013 114.554 -0.480 0.000 2.684 143 T HA -0.126 4.219 4.350 -0.008 0.000 0.267 143 T C 1.948 176.111 174.700 -0.895 0.000 1.036 143 T CA 1.499 63.179 62.100 -0.701 0.000 1.148 143 T CB -0.230 68.163 68.868 -0.791 0.000 0.863 143 T HN 0.436 nan 8.240 nan 0.000 0.436 144 K N 0.318 120.260 120.400 -0.763 0.000 2.020 144 K HA -0.235 4.080 4.320 -0.008 0.000 0.212 144 K C 2.101 178.480 176.600 -0.368 0.000 1.050 144 K CA 1.912 57.828 56.287 -0.618 0.000 0.929 144 K CB -0.278 31.933 32.500 -0.481 0.000 0.714 144 K HN 0.558 nan 8.250 nan 0.000 0.443 145 H N -0.168 118.769 119.070 -0.222 0.000 2.352 145 H HA -0.108 4.444 4.556 -0.007 0.000 0.299 145 H C 2.187 177.450 175.328 -0.110 0.000 1.097 145 H CA 1.833 57.801 56.048 -0.133 0.000 1.311 145 H CB 0.075 29.760 29.762 -0.128 0.000 1.377 145 H HN 0.214 nan 8.280 nan 0.000 0.504 146 K N 0.135 120.515 120.400 -0.033 0.000 2.032 146 K HA -0.192 4.123 4.320 -0.008 0.000 0.209 146 K C 1.513 178.190 176.600 0.128 0.000 1.048 146 K CA 1.567 57.858 56.287 0.008 0.000 0.927 146 K CB -0.052 32.421 32.500 -0.046 0.000 0.712 146 K HN 0.311 nan 8.250 nan 0.000 0.441 147 W N 1.602 122.767 121.300 -0.226 0.000 2.467 147 W HA -0.016 4.638 4.660 -0.009 0.000 0.275 147 W C 1.805 178.250 176.519 -0.123 0.000 1.239 147 W CA 0.490 57.680 57.345 -0.257 0.000 1.266 147 W CB -0.519 28.585 29.460 -0.594 0.000 1.112 147 W HN 0.267 nan 8.180 nan 0.000 0.576 148 E N 0.030 120.298 120.200 0.112 0.000 2.047 148 E HA -0.124 4.221 4.350 -0.008 0.000 0.191 148 E C 2.368 178.876 176.600 -0.153 0.000 0.987 148 E CA 1.429 57.863 56.400 0.057 0.000 0.799 148 E CB -0.441 29.314 29.700 0.091 0.000 0.752 148 E HN 0.092 nan 8.360 nan 0.000 0.449 149 A N 1.304 124.065 122.820 -0.098 0.000 1.940 149 A HA -0.110 4.205 4.320 -0.008 0.000 0.219 149 A C 2.251 179.713 177.584 -0.204 0.000 1.176 149 A CA 1.719 53.664 52.037 -0.153 0.000 0.631 149 A CB -0.436 18.535 19.000 -0.048 0.000 0.814 149 A HN 0.276 nan 8.150 nan 0.000 0.446 150 A N -2.264 120.498 122.820 -0.097 0.000 2.251 150 A HA 0.235 4.550 4.320 -0.008 0.000 0.209 150 A C 0.589 178.199 177.584 0.043 0.000 1.187 150 A CA 0.388 52.414 52.037 -0.017 0.000 0.823 150 A CB -0.540 18.461 19.000 0.001 0.000 0.846 150 A HN 0.610 nan 8.150 nan 0.000 0.486 151 H N -1.493 117.610 119.070 0.055 0.000 2.692 151 H HA -0.139 4.412 4.556 -0.008 0.000 0.316 151 H C 1.205 176.551 175.328 0.029 0.000 1.176 151 H CA 0.582 56.664 56.048 0.056 0.000 1.142 151 H CB -1.999 27.777 29.762 0.024 0.000 1.475 151 H HN 0.292 nan 8.280 nan 0.000 0.423 152 V N 0.094 120.065 119.914 0.094 0.000 2.295 152 V HA -0.277 3.838 4.120 -0.008 0.000 0.246 152 V C 2.673 178.824 176.094 0.095 0.000 1.049 152 V CA 2.146 64.431 62.300 -0.025 0.000 1.024 152 V CB -0.668 30.961 31.823 -0.323 0.000 0.648 152 V HN 0.718 nan 8.190 nan 0.000 0.447 153 A N -0.683 122.312 122.820 0.292 0.000 1.917 153 A HA -0.305 4.010 4.320 -0.008 0.000 0.219 153 A C 2.212 179.791 177.584 -0.008 0.000 1.182 153 A CA 2.152 54.236 52.037 0.078 0.000 0.633 153 A CB -0.551 18.425 19.000 -0.040 0.000 0.819 153 A HN 0.614 nan 8.150 nan 0.000 0.448 154 E N -0.569 119.658 120.200 0.046 0.000 2.058 154 E HA -0.260 4.085 4.350 -0.008 0.000 0.194 154 E C 2.348 178.934 176.600 -0.023 0.000 0.997 154 E CA 1.705 58.112 56.400 0.012 0.000 0.801 154 E CB -0.182 29.542 29.700 0.041 0.000 0.746 154 E HN 0.810 nan 8.360 nan 0.000 0.450 155 Q N 0.160 119.942 119.800 -0.029 0.000 2.083 155 Q HA -0.095 4.240 4.340 -0.008 0.000 0.198 155 Q C 2.431 178.394 176.000 -0.061 0.000 0.969 155 Q CA 0.800 56.569 55.803 -0.056 0.000 0.838 155 Q CB -0.058 28.626 28.738 -0.091 0.000 0.900 155 Q HN 0.284 nan 8.270 nan 0.000 0.436 156 L N 0.486 121.655 121.223 -0.090 0.000 2.046 156 L HA -0.195 4.140 4.340 -0.008 0.000 0.208 156 L C 2.746 179.607 176.870 -0.015 0.000 1.077 156 L CA 1.185 55.974 54.840 -0.085 0.000 0.747 156 L CB -0.298 41.666 42.059 -0.157 0.000 0.896 156 L HN 0.198 nan 8.230 nan 0.000 0.432 157 R N 0.017 120.481 120.500 -0.059 0.000 2.091 157 R HA -0.219 4.116 4.340 -0.008 0.000 0.238 157 R C 2.276 178.519 176.300 -0.095 0.000 1.136 157 R CA 1.592 57.642 56.100 -0.083 0.000 0.959 157 R CB -0.274 29.968 30.300 -0.098 0.000 0.856 157 R HN 0.370 nan 8.270 nan 0.000 0.437 158 A N 0.092 122.877 122.820 -0.059 0.000 1.883 158 A HA -0.242 4.073 4.320 -0.008 0.000 0.217 158 A C 2.043 179.613 177.584 -0.023 0.000 1.186 158 A CA 1.534 53.539 52.037 -0.052 0.000 0.624 158 A CB -0.995 17.989 19.000 -0.028 0.000 0.822 158 A HN 0.652 nan 8.150 nan 0.000 0.444 159 Y N 0.540 120.786 120.300 -0.090 0.000 2.114 159 Y HA -0.188 4.356 4.550 -0.009 0.000 0.284 159 Y C 1.970 177.848 175.900 -0.037 0.000 1.143 159 Y CA 2.043 60.105 58.100 -0.063 0.000 1.135 159 Y CB -0.420 37.982 38.460 -0.097 0.000 0.980 159 Y HN 0.202 nan 8.280 nan 0.000 0.499 160 L N 0.080 121.242 121.223 -0.103 0.000 2.083 160 L HA -0.203 4.132 4.340 -0.008 0.000 0.209 160 L C 2.202 178.960 176.870 -0.185 0.000 1.083 160 L CA 1.892 56.652 54.840 -0.134 0.000 0.752 160 L CB -0.475 41.612 42.059 0.048 0.000 0.899 160 L HN 0.318 nan 8.230 nan 0.000 0.433 161 E N -0.779 119.213 120.200 -0.347 0.000 2.385 161 E HA 0.006 4.351 4.350 -0.008 0.000 0.194 161 E C 1.704 178.145 176.600 -0.266 0.000 1.013 161 E CA 0.495 56.559 56.400 -0.561 0.000 0.866 161 E CB 0.230 29.494 29.700 -0.725 0.000 0.832 161 E HN 0.527 nan 8.360 nan 0.000 0.500 162 G N 0.523 109.208 108.800 -0.192 0.000 2.529 162 G HA2 -0.081 3.874 3.960 -0.008 0.000 0.220 162 G HA3 -0.081 3.874 3.960 -0.008 0.000 0.220 162 G C 1.364 176.222 174.900 -0.069 0.000 1.976 162 G CA 0.367 45.406 45.100 -0.102 0.000 0.789 162 G HN 0.017 nan 8.290 nan 0.000 0.695 163 T N 0.540 115.060 114.554 -0.057 0.000 2.653 163 T HA -0.276 4.069 4.350 -0.008 0.000 0.268 163 T C 2.296 176.977 174.700 -0.031 0.000 1.035 163 T CA 1.693 63.822 62.100 0.047 0.000 1.154 163 T CB -0.721 68.189 68.868 0.071 0.000 0.862 163 T HN 0.372 nan 8.240 nan 0.000 0.441 164 c N 0.969 119.308 118.600 -0.434 0.000 2.413 164 c HA -0.076 4.489 4.570 -0.008 0.000 0.277 164 c C 2.801 176.864 174.090 -0.045 0.000 1.228 164 c CA 0.828 56.956 56.329 -0.334 0.000 1.731 164 c CB -1.245 40.953 42.510 -0.519 0.000 2.042 164 c HN 0.412 nan 8.230 nan 0.000 0.468 165 V N 0.925 120.818 119.914 -0.034 0.000 2.343 165 V HA -0.209 3.906 4.120 -0.008 0.000 0.247 165 V C 2.546 178.634 176.094 -0.011 0.000 1.051 165 V CA 2.400 64.713 62.300 0.021 0.000 1.036 165 V CB -0.913 30.963 31.823 0.088 0.000 0.654 165 V HN 0.671 nan 8.190 nan 0.000 0.451 166 E N -0.987 119.213 120.200 0.000 0.000 2.058 166 E HA -0.284 4.061 4.350 -0.008 0.000 0.194 166 E C 2.033 178.518 176.600 -0.192 0.000 0.997 166 E CA 2.186 58.550 56.400 -0.061 0.000 0.801 166 E CB -0.191 29.504 29.700 -0.009 0.000 0.746 166 E HN 0.720 nan 8.360 nan 0.000 0.450 167 W N 0.421 121.581 121.300 -0.234 0.000 2.476 167 W HA -0.005 4.649 4.660 -0.009 0.000 0.281 167 W C 2.157 178.250 176.519 -0.710 0.000 1.230 167 W CA 0.243 57.308 57.345 -0.467 0.000 1.287 167 W CB -0.455 28.782 29.460 -0.372 0.000 1.108 167 W HN 0.211 nan 8.180 nan 0.000 0.567 168 L N 1.241 122.344 121.223 -0.200 0.000 2.012 168 L HA -0.164 4.171 4.340 -0.008 0.000 0.210 168 L C 2.335 178.982 176.870 -0.372 0.000 1.073 168 L CA 1.964 56.678 54.840 -0.210 0.000 0.748 168 L CB -0.798 41.199 42.059 -0.103 0.000 0.891 168 L HN -0.079 nan 8.230 nan 0.000 0.431 169 R N -0.747 119.552 120.500 -0.335 0.000 2.091 169 R HA -0.195 4.140 4.340 -0.008 0.000 0.238 169 R C 2.495 178.620 176.300 -0.292 0.000 1.136 169 R CA 1.738 57.638 56.100 -0.333 0.000 0.959 169 R CB -0.525 29.750 30.300 -0.042 0.000 0.856 169 R HN 0.427 nan 8.270 nan 0.000 0.437 170 R N 0.185 120.476 120.500 -0.348 0.000 2.073 170 R HA -0.186 4.149 4.340 -0.008 0.000 0.234 170 R C 1.922 178.086 176.300 -0.227 0.000 1.134 170 R CA 1.677 57.565 56.100 -0.354 0.000 0.952 170 R CB -0.238 29.688 30.300 -0.623 0.000 0.850 170 R HN 0.209 nan 8.270 nan 0.000 0.433 171 Y N 0.980 121.128 120.300 -0.254 0.000 2.181 171 Y HA -0.154 4.391 4.550 -0.009 0.000 0.288 171 Y C 2.277 177.785 175.900 -0.653 0.000 1.146 171 Y CA 0.751 58.614 58.100 -0.396 0.000 1.164 171 Y CB -0.774 37.442 38.460 -0.407 0.000 0.982 171 Y HN 0.051 nan 8.280 nan 0.000 0.515 172 L N -0.196 120.742 121.223 -0.476 0.000 2.042 172 L HA -0.241 4.095 4.340 -0.008 0.000 0.210 172 L C 2.237 178.905 176.870 -0.336 0.000 1.076 172 L CA 1.610 56.089 54.840 -0.601 0.000 0.749 172 L CB -0.471 40.955 42.059 -1.055 0.000 0.893 172 L HN 0.263 nan 8.230 nan 0.000 0.432 173 E N -0.177 119.921 120.200 -0.171 0.000 2.028 173 E HA -0.176 4.169 4.350 -0.008 0.000 0.191 173 E C 1.909 178.462 176.600 -0.079 0.000 0.988 173 E CA 1.182 57.569 56.400 -0.021 0.000 0.799 173 E CB -0.096 29.625 29.700 0.036 0.000 0.755 173 E HN 0.440 nan 8.360 nan 0.000 0.447 174 N N 0.205 118.846 118.700 -0.099 0.000 2.309 174 N HA -0.078 4.657 4.740 -0.008 0.000 0.182 174 N C 1.461 176.923 175.510 -0.080 0.000 1.018 174 N CA 1.256 54.289 53.050 -0.029 0.000 0.876 174 N CB -0.203 38.336 38.487 0.088 0.000 0.972 174 N HN 0.184 nan 8.380 nan 0.000 0.434 175 G N 0.054 108.613 108.800 -0.401 0.000 3.434 175 G HA2 0.007 3.962 3.960 -0.008 0.000 0.258 175 G HA3 0.007 3.962 3.960 -0.008 0.000 0.258 175 G C 1.212 175.881 174.900 -0.385 0.000 1.128 175 G CA -0.352 44.348 45.100 -0.667 0.000 0.792 175 G HN 0.173 nan 8.290 nan 0.000 0.539 176 K N 0.761 121.039 120.400 -0.204 0.000 2.077 176 K HA -0.205 4.111 4.320 -0.008 0.000 0.213 176 K C 2.055 178.623 176.600 -0.055 0.000 1.051 176 K CA 1.608 57.839 56.287 -0.095 0.000 0.929 176 K CB 0.084 32.572 32.500 -0.021 0.000 0.715 176 K HN 0.158 nan 8.250 nan 0.000 0.451 177 E N -0.449 119.731 120.200 -0.033 0.000 2.160 177 E HA -0.158 4.187 4.350 -0.008 0.000 0.195 177 E C 1.973 178.571 176.600 -0.003 0.000 0.991 177 E CA 1.926 58.326 56.400 0.001 0.000 0.810 177 E CB -0.123 29.591 29.700 0.023 0.000 0.742 177 E HN 0.678 nan 8.360 nan 0.000 0.466 178 T N -2.325 112.211 114.554 -0.030 0.000 3.056 178 T HA 0.177 4.522 4.350 -0.008 0.000 0.243 178 T C 2.183 176.826 174.700 -0.095 0.000 0.995 178 T CA -0.237 61.830 62.100 -0.054 0.000 1.091 178 T CB -0.464 68.392 68.868 -0.019 0.000 0.990 178 T HN -0.014 nan 8.240 nan 0.000 0.464 179 L N 0.791 121.934 121.223 -0.134 0.000 2.131 179 L HA 0.031 4.367 4.340 -0.008 0.000 0.210 179 L C 2.518 179.409 176.870 0.036 0.000 1.092 179 L CA 1.363 56.141 54.840 -0.104 0.000 0.759 179 L CB -0.506 41.337 42.059 -0.360 0.000 0.903 179 L HN 0.362 nan 8.230 nan 0.000 0.435 180 Q N -0.700 119.112 119.800 0.021 0.000 2.247 180 Q HA 0.104 4.439 4.340 -0.008 0.000 0.204 180 Q C 0.415 176.505 176.000 0.150 0.000 0.872 180 Q CA -0.139 55.739 55.803 0.126 0.000 0.951 180 Q CB 0.634 29.441 28.738 0.114 0.000 1.099 180 Q HN 0.264 nan 8.270 nan 0.000 0.501 181 R N 1.595 122.171 120.500 0.127 0.000 2.368 181 R HA 0.214 4.549 4.340 -0.008 0.000 0.302 181 R C -0.564 175.876 176.300 0.232 0.000 1.002 181 R CA -0.028 56.154 56.100 0.136 0.000 0.929 181 R CB 0.952 31.298 30.300 0.076 0.000 1.073 181 R HN -0.024 nan 8.270 nan 0.000 0.464 182 T N 0.310 115.006 114.554 0.236 0.000 2.795 182 T HA 0.313 4.658 4.350 -0.008 0.000 0.282 182 T C -0.651 174.227 174.700 0.297 0.000 0.980 182 T CA -1.018 61.273 62.100 0.319 0.000 1.012 182 T CB 1.470 70.492 68.868 0.256 0.000 0.936 182 T HN 0.383 nan 8.240 nan 0.000 0.457 183 D N 2.382 123.012 120.400 0.383 0.000 2.392 183 D HA 0.518 5.153 4.640 -0.008 0.000 0.228 183 D C 0.165 176.620 176.300 0.259 0.000 1.074 183 D CA -0.265 53.904 54.000 0.283 0.000 0.838 183 D CB 1.258 42.217 40.800 0.264 0.000 1.067 183 D HN 0.894 nan 8.370 nan 0.000 0.511 184 A N 4.019 126.949 122.820 0.183 0.000 2.462 184 A HA 0.414 4.729 4.320 -0.008 0.000 0.243 184 A C -2.052 175.558 177.584 0.043 0.000 1.076 184 A CA -0.900 51.197 52.037 0.100 0.000 0.773 184 A CB -0.140 18.927 19.000 0.112 0.000 1.010 184 A HN 0.320 nan 8.150 nan 0.000 0.493 185 P HA 0.156 nan 4.420 nan 0.000 0.268 185 P C -0.917 176.445 177.300 0.102 0.000 1.205 185 P CA 0.061 63.198 63.100 0.061 0.000 0.771 185 P CB 0.440 32.048 31.700 -0.154 0.000 0.858 186 K N 1.602 122.105 120.400 0.170 0.000 2.262 186 K HA 0.347 4.663 4.320 -0.008 0.000 0.282 186 K C 0.515 177.239 176.600 0.208 0.000 1.066 186 K CA -0.360 56.020 56.287 0.154 0.000 0.901 186 K CB 0.440 33.023 32.500 0.139 0.000 1.089 186 K HN 0.475 nan 8.250 nan 0.000 0.476 187 T N 0.520 115.178 114.554 0.172 0.000 2.895 187 T HA 0.464 4.809 4.350 -0.008 0.000 0.283 187 T C -0.367 174.491 174.700 0.264 0.000 1.014 187 T CA -0.833 61.381 62.100 0.189 0.000 1.037 187 T CB 1.230 70.148 68.868 0.083 0.000 1.006 187 T HN 0.768 nan 8.240 nan 0.000 0.468 188 H N 1.161 120.338 119.070 0.178 0.000 2.948 188 H HA 0.584 5.136 4.556 -0.007 0.000 0.315 188 H C -1.956 173.541 175.328 0.282 0.000 1.360 188 H CA -1.346 54.805 56.048 0.171 0.000 1.125 188 H CB 1.684 31.511 29.762 0.109 0.000 1.844 188 H HN 0.738 nan 8.280 nan 0.000 0.529 189 M N 2.146 121.920 119.600 0.291 0.000 2.395 189 M HA 0.358 4.833 4.480 -0.008 0.000 0.307 189 M C -0.872 175.725 176.300 0.495 0.000 1.091 189 M CA -0.508 55.002 55.300 0.350 0.000 0.919 189 M CB 2.155 35.032 32.600 0.461 0.000 1.662 189 M HN 0.912 nan 8.290 nan 0.000 0.440 190 T N -0.381 114.361 114.554 0.313 0.000 2.950 190 T HA 0.540 4.885 4.350 -0.008 0.000 0.288 190 T C -0.988 173.504 174.700 -0.347 0.000 1.035 190 T CA -0.648 61.536 62.100 0.140 0.000 1.028 190 T CB 1.663 70.596 68.868 0.108 0.000 1.109 190 T HN 0.754 nan 8.240 nan 0.000 0.514 191 H N 0.853 119.490 119.070 -0.722 0.000 2.679 191 H HA 0.428 4.980 4.556 -0.007 0.000 0.360 191 H C -1.302 173.561 175.328 -0.774 0.000 1.105 191 H CA -0.493 54.974 56.048 -0.968 0.000 1.196 191 H CB 1.508 30.425 29.762 -1.408 0.000 1.636 191 H HN 0.786 nan 8.280 nan 0.000 0.531 192 H N 1.842 120.558 119.070 -0.590 0.000 2.895 192 H HA 0.547 5.098 4.556 -0.009 0.000 0.373 192 H C -0.920 174.148 175.328 -0.434 0.000 1.174 192 H CA -0.595 55.261 56.048 -0.320 0.000 1.144 192 H CB 2.009 31.637 29.762 -0.225 0.000 1.793 192 H HN 0.688 nan 8.280 nan 0.000 0.551 193 A N 1.502 124.283 122.820 -0.064 0.000 2.318 193 A HA 0.467 4.782 4.320 -0.008 0.000 0.317 193 A C 1.007 178.541 177.584 -0.083 0.000 1.159 193 A CA -0.309 51.673 52.037 -0.092 0.000 0.799 193 A CB 0.945 19.954 19.000 0.015 0.000 1.194 193 A HN 0.558 nan 8.150 nan 0.000 0.479 194 V N 1.270 121.105 119.914 -0.131 0.000 2.685 194 V HA 0.242 4.358 4.120 -0.008 0.000 0.244 194 V C 0.647 176.683 176.094 -0.097 0.000 1.054 194 V CA 1.925 64.154 62.300 -0.117 0.000 1.076 194 V CB -0.481 31.256 31.823 -0.143 0.000 0.725 194 V HN 1.207 nan 8.190 nan 0.000 0.467 195 S N 0.612 116.234 115.700 -0.129 0.000 2.776 195 S HA 0.426 4.891 4.470 -0.008 0.000 0.292 195 S C -0.083 174.493 174.600 -0.040 0.000 1.187 195 S CA 0.138 58.298 58.200 -0.067 0.000 0.834 195 S CB 1.221 64.381 63.200 -0.067 0.000 1.199 195 S HN 0.461 nan 8.310 nan 0.000 0.514 196 D N -0.684 119.754 120.400 0.063 0.000 2.336 196 D HA 0.054 4.689 4.640 -0.008 0.000 0.229 196 D C 0.876 177.245 176.300 0.116 0.000 1.061 196 D CA 0.646 54.690 54.000 0.072 0.000 0.875 196 D CB -0.797 40.047 40.800 0.074 0.000 0.904 196 D HN 0.886 nan 8.370 nan 0.000 0.525 197 H N -2.514 116.548 119.070 -0.014 0.000 3.017 197 H HA 0.344 4.895 4.556 -0.008 0.000 0.255 197 H C 0.133 175.439 175.328 -0.037 0.000 0.990 197 H CA -0.547 55.490 56.048 -0.018 0.000 1.205 197 H CB 0.398 30.151 29.762 -0.015 0.000 1.460 197 H HN 0.122 nan 8.280 nan 0.000 0.478 198 E N 1.378 121.340 120.200 -0.397 0.000 2.224 198 E HA 0.628 4.973 4.350 -0.008 0.000 0.265 198 E C -1.421 175.010 176.600 -0.282 0.000 0.878 198 E CA -1.207 54.977 56.400 -0.360 0.000 0.759 198 E CB 1.794 31.192 29.700 -0.502 0.000 1.164 198 E HN 0.438 nan 8.360 nan 0.000 0.414 199 A N 3.156 125.799 122.820 -0.295 0.000 2.380 199 A HA 0.660 4.975 4.320 -0.008 0.000 0.315 199 A C -0.683 176.606 177.584 -0.490 0.000 1.101 199 A CA -0.622 51.168 52.037 -0.412 0.000 0.771 199 A CB 2.008 20.755 19.000 -0.422 0.000 1.287 199 A HN 0.537 nan 8.150 nan 0.000 0.436 200 T N 2.239 116.454 114.554 -0.565 0.000 2.779 200 T HA 0.549 4.894 4.350 -0.008 0.000 0.280 200 T C -0.523 173.795 174.700 -0.637 0.000 0.987 200 T CA -0.043 61.760 62.100 -0.495 0.000 0.966 200 T CB 0.344 69.034 68.868 -0.296 0.000 0.933 200 T HN 0.431 nan 8.240 nan 0.000 0.442 201 L N 3.470 124.344 121.223 -0.581 0.000 2.307 201 L HA 0.626 4.961 4.340 -0.008 0.000 0.284 201 L C 0.301 177.064 176.870 -0.178 0.000 1.023 201 L CA -0.815 53.749 54.840 -0.461 0.000 0.810 201 L CB 1.600 43.368 42.059 -0.485 0.000 1.231 201 L HN 0.385 nan 8.230 nan 0.000 0.423 202 R N 2.625 123.085 120.500 -0.066 0.000 2.439 202 R HA 0.442 4.777 4.340 -0.008 0.000 0.310 202 R C -1.346 175.020 176.300 0.111 0.000 0.955 202 R CA -0.443 55.642 56.100 -0.024 0.000 0.853 202 R CB 1.637 31.727 30.300 -0.349 0.000 1.171 202 R HN 0.716 nan 8.270 nan 0.000 0.449 203 c N 6.505 125.196 118.600 0.152 0.000 2.273 203 c HA 0.560 5.125 4.570 -0.008 0.000 0.328 203 c C -0.968 173.088 174.090 -0.057 0.000 1.275 203 c CA -0.634 55.701 56.329 0.010 0.000 1.704 203 c CB -0.550 41.792 42.510 -0.280 0.000 2.326 203 c HN 0.899 nan 8.230 nan 0.000 0.517 204 W N 4.347 125.580 121.300 -0.111 0.000 2.520 204 W HA 0.623 5.282 4.660 -0.002 0.000 0.323 204 W C -0.016 176.521 176.519 0.030 0.000 1.062 204 W CA -0.344 56.979 57.345 -0.037 0.000 1.215 204 W CB 1.604 30.878 29.460 -0.309 0.000 1.340 204 W HN 0.928 nan 8.180 nan 0.000 0.516 205 A N 4.626 127.689 122.820 0.405 0.000 2.335 205 A HA 0.865 5.181 4.320 -0.008 0.000 0.304 205 A C -1.411 176.542 177.584 0.614 0.000 1.118 205 A CA -0.587 51.666 52.037 0.361 0.000 0.757 205 A CB 0.621 19.665 19.000 0.073 0.000 1.188 205 A HN 0.679 nan 8.150 nan 0.000 0.460 206 L N 1.307 122.838 121.223 0.514 0.000 2.354 206 L HA 0.642 4.977 4.340 -0.008 0.000 0.264 206 L C 0.933 177.988 176.870 0.309 0.000 1.008 206 L CA -0.732 54.345 54.840 0.396 0.000 0.819 206 L CB 2.013 44.244 42.059 0.286 0.000 1.339 206 L HN 0.955 nan 8.230 nan 0.000 0.420 207 S N 1.422 117.185 115.700 0.105 0.000 3.698 207 S HA -0.199 4.266 4.470 -0.008 0.000 0.338 207 S C -0.342 174.333 174.600 0.124 0.000 1.089 207 S CA 0.692 58.925 58.200 0.055 0.000 0.991 207 S CB -1.261 61.989 63.200 0.082 0.000 0.909 207 S HN 0.515 nan 8.310 nan 0.000 0.485 208 F N -0.206 119.816 119.950 0.120 0.000 2.470 208 F HA 0.836 5.357 4.527 -0.011 0.000 0.329 208 F C -0.568 175.433 175.800 0.335 0.000 1.072 208 F CA -1.388 56.654 58.000 0.070 0.000 0.989 208 F CB 0.679 39.526 39.000 -0.255 0.000 1.193 208 F HN 0.158 nan 8.300 nan 0.000 0.481 209 Y N 2.375 122.944 120.300 0.448 0.000 2.442 209 Y HA 0.511 5.057 4.550 -0.006 0.000 0.330 209 Y C -2.959 173.255 175.900 0.524 0.000 1.100 209 Y CA -2.437 55.956 58.100 0.488 0.000 1.034 209 Y CB 2.374 41.034 38.460 0.333 0.000 1.285 209 Y HN 0.462 nan 8.280 nan 0.000 0.440 210 P HA 0.200 nan 4.420 nan 0.000 0.275 210 P C -0.056 177.206 177.300 -0.064 0.000 1.270 210 P CA 0.562 63.317 63.100 -0.575 0.000 0.791 210 P CB 0.757 32.190 31.700 -0.447 0.000 1.089 211 A N -0.651 121.900 122.820 -0.449 0.000 1.972 211 A HA -0.140 4.175 4.320 -0.008 0.000 0.219 211 A C 1.070 178.636 177.584 -0.031 0.000 1.169 211 A CA 1.201 52.912 52.037 -0.543 0.000 0.635 211 A CB -1.184 17.101 19.000 -1.193 0.000 0.810 211 A HN 0.579 nan 8.150 nan 0.000 0.446 212 E N -0.238 119.900 120.200 -0.103 0.000 2.480 212 E HA 0.376 4.722 4.350 -0.008 0.000 0.258 212 E C -0.566 176.032 176.600 -0.003 0.000 0.984 212 E CA 0.488 56.840 56.400 -0.080 0.000 0.930 212 E CB 0.003 29.615 29.700 -0.146 0.000 0.936 212 E HN 0.411 nan 8.360 nan 0.000 0.466 213 I N 2.804 123.350 120.570 -0.040 0.000 2.908 213 I HA 0.326 4.491 4.170 -0.008 0.000 0.300 213 I C -1.366 174.687 176.117 -0.107 0.000 1.385 213 I CA -0.348 60.893 61.300 -0.098 0.000 1.004 213 I CB 2.277 40.063 38.000 -0.357 0.000 1.309 213 I HN 0.432 nan 8.210 nan 0.000 0.449 214 T N 6.760 121.249 114.554 -0.108 0.000 2.840 214 T HA 0.605 4.950 4.350 -0.008 0.000 0.287 214 T C -0.863 173.776 174.700 -0.102 0.000 0.991 214 T CA -0.407 61.639 62.100 -0.090 0.000 0.964 214 T CB 1.118 69.946 68.868 -0.067 0.000 0.954 214 T HN 0.275 nan 8.240 nan 0.000 0.438 215 L N 3.834 124.996 121.223 -0.102 0.000 2.356 215 L HA 0.783 5.118 4.340 -0.008 0.000 0.277 215 L C 0.220 177.030 176.870 -0.101 0.000 0.996 215 L CA -0.809 53.955 54.840 -0.125 0.000 0.822 215 L CB 2.034 44.008 42.059 -0.141 0.000 1.256 215 L HN 0.780 nan 8.230 nan 0.000 0.413 216 T N -2.459 112.024 114.554 -0.117 0.000 2.868 216 T HA 0.549 4.894 4.350 -0.008 0.000 0.306 216 T C -1.342 173.315 174.700 -0.072 0.000 1.224 216 T CA -0.795 61.283 62.100 -0.036 0.000 1.012 216 T CB 1.374 70.253 68.868 0.018 0.000 1.221 216 T HN 0.371 nan 8.240 nan 0.000 0.499 217 W N 0.775 122.156 121.300 0.135 0.000 2.512 217 W HA 0.642 5.294 4.660 -0.014 0.000 0.335 217 W C 0.335 176.963 176.519 0.182 0.000 1.088 217 W CA -0.558 56.901 57.345 0.189 0.000 1.236 217 W CB 1.646 31.207 29.460 0.167 0.000 1.307 217 W HN 0.661 nan 8.180 nan 0.000 0.567 218 Q N 2.134 122.249 119.800 0.525 0.000 2.387 218 Q HA 0.504 4.839 4.340 -0.008 0.000 0.273 218 Q C -0.602 175.531 176.000 0.222 0.000 1.089 218 Q CA -1.277 54.704 55.803 0.296 0.000 0.824 218 Q CB 2.623 31.488 28.738 0.212 0.000 1.367 218 Q HN 0.175 nan 8.270 nan 0.000 0.443 219 R N 1.982 122.489 120.500 0.011 0.000 2.409 219 R HA 0.135 4.471 4.340 -0.008 0.000 0.313 219 R C -1.164 175.034 176.300 -0.171 0.000 0.953 219 R CA -0.096 55.828 56.100 -0.293 0.000 0.849 219 R CB 0.649 30.697 30.300 -0.420 0.000 1.171 219 R HN 0.753 nan 8.270 nan 0.000 0.458 220 D N 3.389 123.693 120.400 -0.161 0.000 2.701 220 D HA -0.202 4.433 4.640 -0.008 0.000 0.235 220 D C 0.740 177.024 176.300 -0.026 0.000 1.155 220 D CA 1.834 55.789 54.000 -0.074 0.000 0.649 220 D CB -0.942 39.809 40.800 -0.081 0.000 1.050 220 D HN 1.051 nan 8.370 nan 0.000 0.425 221 G N -1.028 107.775 108.800 0.007 0.000 2.179 221 G HA2 -0.304 3.651 3.960 -0.008 0.000 0.260 221 G HA3 -0.304 3.651 3.960 -0.008 0.000 0.260 221 G C -0.073 174.819 174.900 -0.014 0.000 0.977 221 G CA 0.436 45.544 45.100 0.013 0.000 0.641 221 G HN 0.397 nan 8.290 nan 0.000 0.533 222 E N 1.136 121.329 120.200 -0.013 0.000 2.212 222 E HA 0.434 4.779 4.350 -0.008 0.000 0.268 222 E C -0.723 175.881 176.600 0.007 0.000 0.902 222 E CA -0.983 55.408 56.400 -0.015 0.000 0.779 222 E CB 1.086 30.777 29.700 -0.015 0.000 1.172 222 E HN 0.189 nan 8.360 nan 0.000 0.409 223 D N 1.882 122.282 120.400 0.001 0.000 2.531 223 D HA -0.008 4.627 4.640 -0.008 0.000 0.239 223 D C 0.054 176.396 176.300 0.070 0.000 1.144 223 D CA 0.622 54.642 54.000 0.033 0.000 0.869 223 D CB 0.454 41.260 40.800 0.010 0.000 1.160 223 D HN 0.213 nan 8.370 nan 0.000 0.484 224 Q N 1.067 120.948 119.800 0.135 0.000 2.341 224 Q HA 0.348 4.683 4.340 -0.008 0.000 0.268 224 Q C 0.141 176.236 176.000 0.158 0.000 1.013 224 Q CA -0.430 55.464 55.803 0.151 0.000 0.798 224 Q CB 1.159 30.032 28.738 0.224 0.000 1.253 224 Q HN 0.410 nan 8.270 nan 0.000 0.457 225 T N -0.079 114.536 114.554 0.101 0.000 3.026 225 T HA 0.199 4.544 4.350 -0.008 0.000 0.245 225 T C 0.428 175.163 174.700 0.059 0.000 1.004 225 T CA -0.097 62.054 62.100 0.085 0.000 1.069 225 T CB 0.037 68.939 68.868 0.056 0.000 1.005 225 T HN 0.548 nan 8.240 nan 0.000 0.472 226 Q N 1.803 121.630 119.800 0.044 0.000 2.395 226 Q HA 0.091 4.426 4.340 -0.008 0.000 0.271 226 Q C -0.235 175.770 176.000 0.008 0.000 1.026 226 Q CA 0.436 56.254 55.803 0.024 0.000 0.900 226 Q CB 0.209 28.960 28.738 0.022 0.000 1.266 226 Q HN 0.357 nan 8.270 nan 0.000 0.430 227 D N 0.241 120.634 120.400 -0.013 0.000 3.012 227 D HA -0.150 4.485 4.640 -0.008 0.000 0.222 227 D C -0.211 176.047 176.300 -0.069 0.000 1.167 227 D CA 1.559 55.529 54.000 -0.050 0.000 0.854 227 D CB -1.511 39.243 40.800 -0.076 0.000 1.107 227 D HN 0.704 nan 8.370 nan 0.000 0.421 228 T N -2.280 112.265 114.554 -0.014 0.000 2.925 228 T HA 0.596 4.941 4.350 -0.008 0.000 0.285 228 T C -0.301 174.433 174.700 0.058 0.000 1.021 228 T CA -0.772 61.342 62.100 0.025 0.000 1.042 228 T CB 3.280 72.220 68.868 0.120 0.000 1.037 228 T HN 0.131 nan 8.240 nan 0.000 0.481 229 E N 1.475 121.744 120.200 0.116 0.000 2.218 229 E HA 0.516 4.861 4.350 -0.008 0.000 0.263 229 E C -1.863 174.799 176.600 0.103 0.000 0.879 229 E CA -0.961 55.510 56.400 0.118 0.000 0.762 229 E CB 1.503 31.319 29.700 0.193 0.000 1.166 229 E HN 0.604 nan 8.360 nan 0.000 0.415 230 L N 6.558 127.750 121.223 -0.052 0.000 2.316 230 L HA 0.375 4.710 4.340 -0.008 0.000 0.280 230 L C -0.854 175.799 176.870 -0.362 0.000 1.006 230 L CA -0.752 53.987 54.840 -0.167 0.000 0.836 230 L CB 1.386 43.401 42.059 -0.074 0.000 1.221 230 L HN 0.415 nan 8.230 nan 0.000 0.418 231 V N 1.597 121.075 119.914 -0.726 0.000 2.953 231 V HA 0.426 4.541 4.120 -0.008 0.000 0.304 231 V C 0.443 176.300 176.094 -0.394 0.000 1.073 231 V CA -0.780 61.103 62.300 -0.695 0.000 1.064 231 V CB 1.059 32.202 31.823 -1.133 0.000 1.047 231 V HN 0.909 nan 8.190 nan 0.000 0.478 232 E N 1.492 121.534 120.200 -0.263 0.000 2.414 232 E HA 0.069 4.414 4.350 -0.008 0.000 0.263 232 E C -0.123 176.412 176.600 -0.107 0.000 1.000 232 E CA -0.220 56.090 56.400 -0.149 0.000 0.914 232 E CB 0.529 30.168 29.700 -0.103 0.000 0.948 232 E HN 0.891 nan 8.360 nan 0.000 0.444 233 T N 5.383 119.913 114.554 -0.039 0.000 2.902 233 T HA 0.065 4.410 4.350 -0.008 0.000 0.301 233 T C 0.091 174.845 174.700 0.091 0.000 1.012 233 T CA 0.165 62.301 62.100 0.061 0.000 1.151 233 T CB 0.088 69.004 68.868 0.081 0.000 0.946 233 T HN 0.427 nan 8.240 nan 0.000 0.542 234 R N 3.457 124.045 120.500 0.147 0.000 2.750 234 R HA 0.571 4.906 4.340 -0.008 0.000 0.281 234 R C -3.237 173.170 176.300 0.180 0.000 0.972 234 R CA -2.522 53.663 56.100 0.142 0.000 0.912 234 R CB 1.415 31.764 30.300 0.081 0.000 1.187 234 R HN 0.260 nan 8.270 nan 0.000 0.464 235 P HA 0.090 nan 4.420 nan 0.000 0.276 235 P C 0.034 177.238 177.300 -0.160 0.000 1.235 235 P CA -0.133 62.861 63.100 -0.177 0.000 0.772 235 P CB 1.622 33.251 31.700 -0.119 0.000 0.871 236 A N 3.367 126.033 122.820 -0.257 0.000 2.014 236 A HA 0.236 4.551 4.320 -0.008 0.000 0.218 236 A C 1.709 179.222 177.584 -0.118 0.000 1.163 236 A CA 1.586 53.539 52.037 -0.140 0.000 0.652 236 A CB -1.269 17.644 19.000 -0.146 0.000 0.808 236 A HN 0.694 nan 8.150 nan 0.000 0.449 237 G N -0.247 108.454 108.800 -0.165 0.000 2.218 237 G HA2 -0.244 3.711 3.960 -0.008 0.000 0.216 237 G HA3 -0.244 3.711 3.960 -0.008 0.000 0.216 237 G C 0.320 175.155 174.900 -0.110 0.000 0.994 237 G CA 0.746 45.777 45.100 -0.114 0.000 0.637 237 G HN 0.830 nan 8.290 nan 0.000 0.505 238 D N 0.004 120.327 120.400 -0.128 0.000 2.424 238 D HA 0.454 5.089 4.640 -0.008 0.000 0.220 238 D C 1.652 177.885 176.300 -0.112 0.000 1.150 238 D CA 0.496 54.437 54.000 -0.099 0.000 0.831 238 D CB -0.231 40.524 40.800 -0.075 0.000 0.981 238 D HN 1.564 nan 8.370 nan 0.000 0.500 239 G N 0.126 108.826 108.800 -0.166 0.000 2.254 239 G HA2 -0.263 3.692 3.960 -0.008 0.000 0.225 239 G HA3 -0.263 3.692 3.960 -0.008 0.000 0.225 239 G C 0.568 175.339 174.900 -0.215 0.000 1.003 239 G CA 0.339 45.356 45.100 -0.137 0.000 0.622 239 G HN 0.803 nan 8.290 nan 0.000 0.507 240 T N -1.324 113.052 114.554 -0.295 0.000 2.910 240 T HA 0.799 5.144 4.350 -0.008 0.000 0.279 240 T C -0.161 174.090 174.700 -0.748 0.000 0.989 240 T CA -0.637 61.292 62.100 -0.284 0.000 0.968 240 T CB 2.045 70.854 68.868 -0.099 0.000 1.135 240 T HN 0.449 nan 8.240 nan 0.000 0.562 241 F N -0.437 119.245 119.950 -0.446 0.000 2.611 241 F HA 0.612 5.135 4.527 -0.006 0.000 0.324 241 F C 0.325 175.530 175.800 -0.990 0.000 1.061 241 F CA -0.981 56.615 58.000 -0.673 0.000 0.954 241 F CB 2.493 41.083 39.000 -0.683 0.000 1.301 241 F HN 0.573 nan 8.300 nan 0.000 0.482 242 Q N 1.124 120.780 119.800 -0.240 0.000 2.451 242 Q HA 0.662 4.997 4.340 -0.008 0.000 0.281 242 Q C -1.418 174.804 176.000 0.369 0.000 1.099 242 Q CA -1.293 54.594 55.803 0.139 0.000 0.806 242 Q CB 3.802 32.683 28.738 0.238 0.000 1.419 242 Q HN 0.536 nan 8.270 nan 0.000 0.427 243 K N 1.161 121.850 120.400 0.481 0.000 2.597 243 K HA 0.482 4.797 4.320 -0.008 0.000 0.282 243 K C -1.985 174.684 176.600 0.115 0.000 0.975 243 K CA -0.615 55.787 56.287 0.192 0.000 0.867 243 K CB 1.855 34.475 32.500 0.201 0.000 1.465 243 K HN 0.744 nan 8.250 nan 0.000 0.417 244 W N 1.144 122.322 121.300 -0.204 0.000 3.062 244 W HA 0.720 5.380 4.660 -0.000 0.000 0.336 244 W C -1.857 174.516 176.519 -0.242 0.000 1.224 244 W CA -0.976 56.129 57.345 -0.400 0.000 1.159 244 W CB 0.874 29.710 29.460 -1.041 0.000 1.454 244 W HN 0.307 nan 8.180 nan 0.000 0.569 245 V N 1.723 121.810 119.914 0.289 0.000 2.686 245 V HA 0.799 4.914 4.120 -0.008 0.000 0.306 245 V C -0.793 175.677 176.094 0.627 0.000 1.065 245 V CA -0.430 62.093 62.300 0.373 0.000 0.894 245 V CB 1.228 33.146 31.823 0.158 0.000 1.004 245 V HN 0.953 nan 8.190 nan 0.000 0.424 246 A N 5.077 128.247 122.820 0.584 0.000 2.337 246 A HA 0.947 5.262 4.320 -0.008 0.000 0.331 246 A C -1.050 176.537 177.584 0.005 0.000 1.137 246 A CA -0.544 51.665 52.037 0.287 0.000 0.807 246 A CB 2.051 21.093 19.000 0.071 0.000 1.250 246 A HN 1.537 nan 8.150 nan 0.000 0.468 247 V N 1.874 121.503 119.914 -0.476 0.000 2.841 247 V HA 0.606 4.722 4.120 -0.008 0.000 0.310 247 V C -1.041 174.696 176.094 -0.596 0.000 1.090 247 V CA -0.478 61.412 62.300 -0.682 0.000 0.930 247 V CB 2.129 33.188 31.823 -1.273 0.000 1.014 247 V HN 0.789 nan 8.190 nan 0.000 0.425 248 V N 6.682 126.332 119.914 -0.440 0.000 2.439 248 V HA 0.706 4.821 4.120 -0.008 0.000 0.282 248 V C -0.103 175.720 176.094 -0.452 0.000 1.039 248 V CA 0.089 62.153 62.300 -0.393 0.000 0.913 248 V CB 1.554 33.228 31.823 -0.248 0.000 0.983 248 V HN 0.988 nan 8.190 nan 0.000 0.460 249 V N 3.402 123.030 119.914 -0.477 0.000 3.114 249 V HA 0.754 4.869 4.120 -0.008 0.000 0.308 249 V C -3.009 172.931 176.094 -0.257 0.000 1.168 249 V CA -2.831 59.183 62.300 -0.476 0.000 1.015 249 V CB 2.319 33.625 31.823 -0.862 0.000 1.050 249 V HN 0.645 nan 8.190 nan 0.000 0.433 250 P HA 0.311 nan 4.420 nan 0.000 0.276 250 P C -0.151 177.130 177.300 -0.032 0.000 1.235 250 P CA 0.219 63.293 63.100 -0.044 0.000 0.772 250 P CB 0.615 32.333 31.700 0.030 0.000 0.871 251 S N 2.394 118.078 115.700 -0.025 0.000 2.563 251 S HA 0.292 4.757 4.470 -0.008 0.000 0.294 251 S C 1.613 176.243 174.600 0.050 0.000 1.279 251 S CA 0.912 59.123 58.200 0.017 0.000 1.069 251 S CB -0.586 62.633 63.200 0.031 0.000 0.828 251 S HN 0.934 nan 8.310 nan 0.000 0.497 252 G N 2.305 111.148 108.800 0.071 0.000 2.232 252 G HA2 -0.198 3.757 3.960 -0.008 0.000 0.226 252 G HA3 -0.198 3.757 3.960 -0.008 0.000 0.226 252 G C 0.499 175.460 174.900 0.101 0.000 0.996 252 G CA -0.137 45.012 45.100 0.082 0.000 0.626 252 G HN 0.572 nan 8.290 nan 0.000 0.509 253 Q N 0.130 119.997 119.800 0.112 0.000 2.219 253 Q HA 0.308 4.643 4.340 -0.008 0.000 0.209 253 Q C 1.735 177.888 176.000 0.255 0.000 0.854 253 Q CA 0.556 56.461 55.803 0.169 0.000 0.960 253 Q CB 0.522 29.374 28.738 0.190 0.000 1.116 253 Q HN 0.632 nan 8.270 nan 0.000 0.500 254 E N 1.091 121.405 120.200 0.189 0.000 2.147 254 E HA -0.247 4.098 4.350 -0.008 0.000 0.199 254 E C 1.531 178.343 176.600 0.353 0.000 1.005 254 E CA 1.519 58.047 56.400 0.214 0.000 0.810 254 E CB 0.028 29.852 29.700 0.207 0.000 0.736 254 E HN 0.320 nan 8.360 nan 0.000 0.460 255 Q N -0.063 119.908 119.800 0.285 0.000 2.291 255 Q HA -0.047 4.288 4.340 -0.008 0.000 0.206 255 Q C 1.663 177.780 176.000 0.196 0.000 0.976 255 Q CA 0.941 56.884 55.803 0.233 0.000 0.875 255 Q CB -0.087 28.745 28.738 0.157 0.000 0.927 255 Q HN 0.218 nan 8.270 nan 0.000 0.450 256 R N -0.703 119.906 120.500 0.181 0.000 2.235 256 R HA -0.004 4.331 4.340 -0.008 0.000 0.213 256 R C -0.182 176.043 176.300 -0.125 0.000 1.059 256 R CA 0.495 56.571 56.100 -0.039 0.000 0.997 256 R CB 0.137 30.289 30.300 -0.247 0.000 0.884 256 R HN 0.272 nan 8.270 nan 0.000 0.462 257 Y N 0.483 120.876 120.300 0.154 0.000 2.331 257 Y HA 0.203 4.747 4.550 -0.010 0.000 0.338 257 Y C 0.422 176.559 175.900 0.396 0.000 0.992 257 Y CA -0.762 57.483 58.100 0.243 0.000 1.121 257 Y CB 1.795 40.295 38.460 0.067 0.000 1.184 257 Y HN -0.118 nan 8.280 nan 0.000 0.469 258 T N -0.523 114.350 114.554 0.532 0.000 2.863 258 T HA 0.462 4.807 4.350 -0.008 0.000 0.285 258 T C -0.834 173.903 174.700 0.062 0.000 1.009 258 T CA -0.859 61.401 62.100 0.267 0.000 0.989 258 T CB 1.274 70.177 68.868 0.057 0.000 1.004 258 T HN 0.745 nan 8.240 nan 0.000 0.455 259 c N 3.306 121.639 118.600 -0.446 0.000 2.341 259 c HA 0.719 5.284 4.570 -0.008 0.000 0.338 259 c C -0.766 172.921 174.090 -0.672 0.000 1.257 259 c CA -0.235 55.606 56.329 -0.812 0.000 1.883 259 c CB -1.098 40.792 42.510 -1.032 0.000 2.334 259 c HN 1.039 nan 8.230 nan 0.000 0.524 260 H N 2.775 121.679 119.070 -0.276 0.000 2.547 260 H HA 0.599 5.150 4.556 -0.009 0.000 0.342 260 H C -0.660 174.575 175.328 -0.155 0.000 1.048 260 H CA -0.422 55.535 56.048 -0.153 0.000 1.204 260 H CB 1.602 31.309 29.762 -0.091 0.000 1.493 260 H HN 0.473 nan 8.280 nan 0.000 0.511 261 V N 4.014 123.908 119.914 -0.034 0.000 2.407 261 V HA 0.299 4.414 4.120 -0.008 0.000 0.291 261 V C -0.490 175.586 176.094 -0.030 0.000 1.018 261 V CA -0.808 61.451 62.300 -0.069 0.000 0.842 261 V CB 1.382 33.148 31.823 -0.095 0.000 0.996 261 V HN 0.760 nan 8.190 nan 0.000 0.426 262 Q N 4.148 123.925 119.800 -0.037 0.000 2.316 262 Q HA 0.632 4.968 4.340 -0.008 0.000 0.264 262 Q C -0.943 175.060 176.000 0.005 0.000 0.987 262 Q CA -0.575 55.218 55.803 -0.017 0.000 0.852 262 Q CB 2.543 31.262 28.738 -0.031 0.000 1.287 262 Q HN 0.809 nan 8.270 nan 0.000 0.448 263 H N 1.446 120.462 119.070 -0.090 0.000 3.085 263 H HA 0.018 4.568 4.556 -0.010 0.000 0.356 263 H C 0.079 175.386 175.328 -0.035 0.000 1.178 263 H CA -0.189 55.804 56.048 -0.091 0.000 1.214 263 H CB 1.684 31.370 29.762 -0.127 0.000 1.881 263 H HN 0.927 nan 8.280 nan 0.000 0.538 264 E N 2.009 121.911 120.200 -0.496 0.000 2.267 264 E HA -0.100 4.245 4.350 -0.008 0.000 0.197 264 E C 1.291 177.871 176.600 -0.033 0.000 0.998 264 E CA 1.149 57.408 56.400 -0.235 0.000 0.830 264 E CB -0.080 29.473 29.700 -0.245 0.000 0.751 264 E HN 0.655 nan 8.360 nan 0.000 0.491 265 G N 1.146 110.049 108.800 0.172 0.000 2.848 265 G HA2 0.104 4.059 3.960 -0.008 0.000 0.208 265 G HA3 0.104 4.059 3.960 -0.008 0.000 0.208 265 G C 0.493 175.510 174.900 0.195 0.000 1.152 265 G CA -0.172 45.101 45.100 0.289 0.000 0.789 265 G HN 0.073 nan 8.290 nan 0.000 0.531 266 L N 0.544 121.858 121.223 0.152 0.000 2.316 266 L HA 0.310 4.645 4.340 -0.008 0.000 0.280 266 L C -1.553 175.350 176.870 0.054 0.000 1.006 266 L CA -1.861 53.034 54.840 0.092 0.000 0.836 266 L CB 2.515 44.623 42.059 0.081 0.000 1.221 266 L HN -0.115 nan 8.230 nan 0.000 0.418 267 P HA -0.080 nan 4.420 nan 0.000 0.218 267 P C -0.307 177.006 177.300 0.022 0.000 1.148 267 P CA 1.297 64.414 63.100 0.029 0.000 0.822 267 P CB 0.263 31.981 31.700 0.029 0.000 0.784 268 K N -1.076 119.339 120.400 0.025 0.000 2.426 268 K HA 0.423 4.738 4.320 -0.008 0.000 0.251 268 K C -2.716 173.899 176.600 0.024 0.000 0.941 268 K CA -2.466 53.833 56.287 0.021 0.000 0.808 268 K CB 1.419 33.931 32.500 0.021 0.000 1.265 268 K HN -0.245 nan 8.250 nan 0.000 0.432 269 P HA -0.065 nan 4.420 nan 0.000 0.265 269 P C -0.990 176.328 177.300 0.031 0.000 1.187 269 P CA -0.333 62.785 63.100 0.029 0.000 0.766 269 P CB 0.350 32.073 31.700 0.039 0.000 0.820 270 L N 3.002 124.234 121.223 0.015 0.000 2.322 270 L HA 0.561 4.896 4.340 -0.008 0.000 0.279 270 L C -0.445 176.393 176.870 -0.053 0.000 1.036 270 L CA 0.291 55.126 54.840 -0.009 0.000 0.807 270 L CB 1.354 43.405 42.059 -0.015 0.000 1.226 270 L HN 0.252 nan 8.230 nan 0.000 0.433 271 T N 5.595 120.101 114.554 -0.080 0.000 2.792 271 T HA 0.698 5.043 4.350 -0.008 0.000 0.280 271 T C -0.641 173.968 174.700 -0.152 0.000 0.990 271 T CA -0.244 61.733 62.100 -0.206 0.000 0.960 271 T CB 1.065 69.842 68.868 -0.151 0.000 0.939 271 T HN 0.394 nan 8.240 nan 0.000 0.439 272 L N 3.062 124.166 121.223 -0.199 0.000 2.333 272 L HA 0.745 5.080 4.340 -0.008 0.000 0.269 272 L C 0.232 177.098 176.870 -0.007 0.000 1.010 272 L CA -0.700 54.094 54.840 -0.077 0.000 0.818 272 L CB 1.706 43.733 42.059 -0.053 0.000 1.306 272 L HN 0.473 nan 8.230 nan 0.000 0.430 273 R N 0.101 120.655 120.500 0.091 0.000 2.740 273 R HA 0.345 4.680 4.340 -0.008 0.000 0.273 273 R C -1.300 175.157 176.300 0.262 0.000 0.998 273 R CA -0.715 55.497 56.100 0.187 0.000 0.900 273 R CB 2.163 32.535 30.300 0.119 0.000 1.223 273 R HN 0.619 nan 8.270 nan 0.000 0.466 274 W N 0.000 121.389 121.300 0.148 0.000 2.388 274 W HA 0.000 4.656 4.660 -0.007 0.000 0.303 274 W CA 0.000 57.417 57.345 0.120 0.000 1.226 274 W CB 0.000 29.545 29.460 0.141 0.000 1.126 274 W HN 0.000 nan 8.180 nan 0.000 0.535