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_H 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 3.958 3.960 -0.003 0.000 0.244 1 G C 0.000 174.781 174.900 -0.198 0.000 0.946 1 G CA 0.000 45.059 45.100 -0.069 0.000 0.502 2 S N 0.926 116.459 115.700 -0.279 0.000 2.592 2 S HA 0.673 5.141 4.470 -0.003 0.000 0.271 2 S C -0.640 173.619 174.600 -0.569 0.000 1.326 2 S CA -0.237 57.804 58.200 -0.266 0.000 1.024 2 S CB 0.547 63.656 63.200 -0.152 0.000 0.921 2 S HN 0.512 nan 8.310 nan 0.000 0.527 3 H N 0.082 119.117 119.070 -0.058 0.000 2.946 3 H HA 0.657 5.211 4.556 -0.003 0.000 0.365 3 H C -0.679 174.608 175.328 -0.068 0.000 1.197 3 H CA -0.705 55.287 56.048 -0.093 0.000 1.131 3 H CB 1.957 31.597 29.762 -0.202 0.000 1.849 3 H HN 0.712 nan 8.280 nan 0.000 0.555 4 S N 0.795 116.558 115.700 0.104 0.000 2.541 4 S HA 0.572 5.040 4.470 -0.003 0.000 0.271 4 S C -0.798 173.862 174.600 0.100 0.000 1.133 4 S CA -0.947 57.302 58.200 0.082 0.000 0.876 4 S CB 2.622 65.858 63.200 0.060 0.000 1.105 4 S HN 0.582 nan 8.310 nan 0.000 0.470 5 M N 2.502 122.171 119.600 0.115 0.000 2.321 5 M HA 0.631 5.109 4.480 -0.003 0.000 0.315 5 M C -1.382 174.966 176.300 0.080 0.000 1.052 5 M CA -0.403 54.975 55.300 0.130 0.000 0.936 5 M CB 1.417 34.129 32.600 0.186 0.000 1.639 5 M HN 0.758 nan 8.290 nan 0.000 0.433 6 R N 3.533 124.008 120.500 -0.041 0.000 2.673 6 R HA 0.442 4.780 4.340 -0.003 0.000 0.281 6 R C -2.097 173.869 176.300 -0.558 0.000 0.991 6 R CA -0.592 55.336 56.100 -0.286 0.000 0.896 6 R CB 1.939 31.982 30.300 -0.428 0.000 1.201 6 R HN 0.689 nan 8.270 nan 0.000 0.457 7 Y N 1.725 121.682 120.300 -0.571 0.000 2.331 7 Y HA 0.442 4.990 4.550 -0.003 0.000 0.334 7 Y C -0.363 174.840 175.900 -1.163 0.000 0.960 7 Y CA -0.585 57.038 58.100 -0.796 0.000 1.130 7 Y CB 1.365 39.324 38.460 -0.835 0.000 1.164 7 Y HN 0.379 nan 8.280 nan 0.000 0.458 8 F N 4.028 123.626 119.950 -0.588 0.000 2.436 8 F HA 0.582 5.107 4.527 -0.003 0.000 0.340 8 F C -0.865 174.481 175.800 -0.758 0.000 1.113 8 F CA -0.930 56.768 58.000 -0.504 0.000 1.022 8 F CB 0.877 39.731 39.000 -0.244 0.000 1.128 8 F HN 0.216 nan 8.300 nan 0.000 0.466 9 F N 0.716 120.649 119.950 -0.029 0.000 2.507 9 F HA 0.620 5.145 4.527 -0.003 0.000 0.325 9 F C -0.147 175.542 175.800 -0.185 0.000 1.116 9 F CA -0.860 57.041 58.000 -0.165 0.000 0.930 9 F CB 2.280 41.213 39.000 -0.112 0.000 1.146 9 F HN 0.225 nan 8.300 nan 0.000 0.447 10 T N 1.259 115.750 114.554 -0.106 0.000 2.881 10 T HA 0.490 4.838 4.350 -0.003 0.000 0.291 10 T C -0.877 173.812 174.700 -0.019 0.000 0.990 10 T CA -0.990 61.075 62.100 -0.059 0.000 0.976 10 T CB 1.326 70.154 68.868 -0.066 0.000 0.970 10 T HN 0.557 nan 8.240 nan 0.000 0.438 11 S N 1.847 117.617 115.700 0.116 0.000 2.640 11 S HA 0.663 5.131 4.470 -0.003 0.000 0.320 11 S C -0.510 174.198 174.600 0.180 0.000 1.097 11 S CA -0.749 57.600 58.200 0.249 0.000 1.092 11 S CB 0.890 64.333 63.200 0.405 0.000 0.988 11 S HN 0.434 nan 8.310 nan 0.000 0.470 12 V N 3.653 123.654 119.914 0.146 0.000 2.370 12 V HA 0.530 4.648 4.120 -0.003 0.000 0.283 12 V C 0.544 176.710 176.094 0.120 0.000 1.023 12 V CA -0.726 61.639 62.300 0.107 0.000 0.857 12 V CB 1.359 33.215 31.823 0.055 0.000 0.985 12 V HN 1.040 nan 8.190 nan 0.000 0.443 13 S N 5.660 121.439 115.700 0.132 0.000 2.505 13 S HA 0.465 4.934 4.470 -0.003 0.000 0.276 13 S C -0.083 174.569 174.600 0.087 0.000 1.274 13 S CA -0.672 57.606 58.200 0.130 0.000 1.053 13 S CB 0.375 63.681 63.200 0.178 0.000 0.919 13 S HN 0.682 nan 8.310 nan 0.000 0.490 14 R N 3.588 124.133 120.500 0.076 0.000 2.229 14 R HA 0.312 4.650 4.340 -0.003 0.000 0.332 14 R C -1.496 174.834 176.300 0.050 0.000 0.989 14 R CA -2.098 54.032 56.100 0.051 0.000 0.842 14 R CB 0.918 31.245 30.300 0.044 0.000 1.119 14 R HN 0.564 nan 8.270 nan 0.000 0.456 15 P HA -0.147 nan 4.420 nan 0.000 0.216 15 P C 1.037 178.357 177.300 0.034 0.000 1.153 15 P CA 1.329 64.454 63.100 0.042 0.000 0.848 15 P CB 0.329 32.045 31.700 0.027 0.000 0.787 16 G N -0.534 108.281 108.800 0.025 0.000 2.408 16 G HA2 -0.089 3.869 3.960 -0.003 0.000 0.213 16 G HA3 -0.089 3.869 3.960 -0.003 0.000 0.213 16 G C 1.059 175.973 174.900 0.024 0.000 1.177 16 G CA 0.010 45.123 45.100 0.021 0.000 0.802 16 G HN 0.228 nan 8.290 nan 0.000 0.533 17 R N 0.513 121.029 120.500 0.026 0.000 2.694 17 R HA 0.410 4.749 4.340 -0.003 0.000 0.268 17 R C 1.674 177.994 176.300 0.034 0.000 1.061 17 R CA 0.595 56.712 56.100 0.028 0.000 1.133 17 R CB 0.884 31.202 30.300 0.030 0.000 1.020 17 R HN 0.032 nan 8.270 nan 0.000 0.475 18 G N 1.869 110.688 108.800 0.032 0.000 2.430 18 G HA2 -0.083 3.875 3.960 -0.003 0.000 0.216 18 G HA3 -0.083 3.875 3.960 -0.003 0.000 0.216 18 G C -0.363 174.562 174.900 0.042 0.000 1.146 18 G CA 0.303 45.423 45.100 0.033 0.000 0.793 18 G HN 0.588 nan 8.290 nan 0.000 0.537 19 E N 0.875 121.103 120.200 0.047 0.000 2.183 19 E HA 0.337 4.685 4.350 -0.003 0.000 0.271 19 E C -2.451 174.195 176.600 0.077 0.000 0.919 19 E CA -2.115 54.321 56.400 0.060 0.000 0.781 19 E CB 2.499 32.234 29.700 0.058 0.000 1.140 19 E HN 0.086 nan 8.360 nan 0.000 0.402 20 P HA 0.177 nan 4.420 nan 0.000 0.276 20 P C -0.776 176.613 177.300 0.149 0.000 1.252 20 P CA -0.666 62.509 63.100 0.124 0.000 0.802 20 P CB 0.777 32.568 31.700 0.152 0.000 1.035 21 R N 1.173 121.759 120.500 0.143 0.000 2.234 21 R HA 0.411 4.749 4.340 -0.003 0.000 0.324 21 R C -1.374 175.066 176.300 0.233 0.000 1.054 21 R CA -0.258 55.928 56.100 0.144 0.000 0.912 21 R CB -0.835 29.511 30.300 0.076 0.000 1.030 21 R HN 0.413 nan 8.270 nan 0.000 0.455 22 F N 6.333 126.346 119.950 0.105 0.000 2.449 22 F HA 0.555 5.080 4.527 -0.003 0.000 0.342 22 F C -1.146 174.747 175.800 0.155 0.000 1.127 22 F CA -0.973 57.129 58.000 0.171 0.000 0.975 22 F CB 0.918 40.077 39.000 0.264 0.000 1.146 22 F HN 0.425 nan 8.300 nan 0.000 0.444 23 I N 5.892 126.161 120.570 -0.502 0.000 2.436 23 I HA 0.686 4.855 4.170 -0.003 0.000 0.289 23 I C -0.749 175.030 176.117 -0.562 0.000 1.010 23 I CA -0.897 60.167 61.300 -0.393 0.000 1.098 23 I CB 1.870 39.755 38.000 -0.192 0.000 1.266 23 I HN 0.727 nan 8.210 nan 0.000 0.434 24 A N 6.286 128.919 122.820 -0.313 0.000 2.356 24 A HA 0.891 5.209 4.320 -0.003 0.000 0.310 24 A C -0.783 176.729 177.584 -0.120 0.000 1.075 24 A CA -0.589 51.316 52.037 -0.220 0.000 0.746 24 A CB 1.635 20.694 19.000 0.099 0.000 1.221 24 A HN 0.596 nan 8.150 nan 0.000 0.443 25 V N -0.246 119.566 119.914 -0.170 0.000 2.789 25 V HA 0.970 5.088 4.120 -0.003 0.000 0.311 25 V C 0.099 176.127 176.094 -0.110 0.000 1.073 25 V CA -0.193 62.044 62.300 -0.105 0.000 0.921 25 V CB 1.473 33.298 31.823 0.004 0.000 1.009 25 V HN 1.427 nan 8.190 nan 0.000 0.426 26 G N 2.154 110.738 108.800 -0.360 0.000 2.461 26 G HA2 0.689 4.647 3.960 -0.003 0.000 0.323 26 G HA3 0.689 4.647 3.960 -0.003 0.000 0.323 26 G C -1.875 172.771 174.900 -0.422 0.000 1.229 26 G CA -0.615 44.113 45.100 -0.619 0.000 0.941 26 G HN 0.659 nan 8.290 nan 0.000 0.477 27 Y N 0.799 121.115 120.300 0.026 0.000 2.425 27 Y HA 0.469 5.017 4.550 -0.003 0.000 0.344 27 Y C -0.058 176.045 175.900 0.339 0.000 0.969 27 Y CA -0.748 57.529 58.100 0.295 0.000 1.052 27 Y CB 2.859 41.477 38.460 0.264 0.000 1.215 27 Y HN 0.349 nan 8.280 nan 0.000 0.451 28 V N 4.709 124.912 119.914 0.482 0.000 2.347 28 V HA 0.265 4.383 4.120 -0.003 0.000 0.280 28 V C -0.175 176.104 176.094 0.308 0.000 1.021 28 V CA -0.587 61.867 62.300 0.258 0.000 0.847 28 V CB 0.718 32.582 31.823 0.069 0.000 0.990 28 V HN 0.990 nan 8.190 nan 0.000 0.444 29 D N 3.422 123.965 120.400 0.238 0.000 4.372 29 D HA -0.237 4.401 4.640 -0.003 0.000 0.169 29 D C 0.635 177.075 176.300 0.233 0.000 0.680 29 D CA 2.057 56.177 54.000 0.200 0.000 1.152 29 D CB -0.443 40.483 40.800 0.211 0.000 0.585 29 D HN 0.713 nan 8.370 nan 0.000 0.493 30 D N 0.322 120.916 120.400 0.323 0.000 2.513 30 D HA 0.171 4.809 4.640 -0.003 0.000 0.222 30 D C -0.426 176.287 176.300 0.690 0.000 1.210 30 D CA 0.305 54.547 54.000 0.404 0.000 0.825 30 D CB 0.737 41.654 40.800 0.195 0.000 1.037 30 D HN 0.106 nan 8.370 nan 0.000 0.506 31 T N 0.973 115.912 114.554 0.641 0.000 2.770 31 T HA 0.206 4.555 4.350 -0.003 0.000 0.283 31 T C 0.013 174.905 174.700 0.321 0.000 0.988 31 T CA -0.517 61.883 62.100 0.500 0.000 0.957 31 T CB 2.626 71.778 68.868 0.474 0.000 0.930 31 T HN -0.091 nan 8.240 nan 0.000 0.443 32 Q N 2.566 122.340 119.800 -0.043 0.000 2.304 32 Q HA 0.308 4.646 4.340 -0.003 0.000 0.260 32 Q C -0.229 175.676 176.000 -0.158 0.000 0.965 32 Q CA -0.231 55.260 55.803 -0.520 0.000 0.898 32 Q CB 0.366 28.683 28.738 -0.702 0.000 1.196 32 Q HN 0.872 nan 8.270 nan 0.000 0.402 33 F N 2.465 122.207 119.950 -0.347 0.000 2.747 33 F HA 0.298 4.823 4.527 -0.003 0.000 0.305 33 F C -0.343 175.314 175.800 -0.239 0.000 1.065 33 F CA -0.471 57.294 58.000 -0.391 0.000 1.230 33 F CB 0.493 39.146 39.000 -0.579 0.000 1.027 33 F HN 0.184 nan 8.300 nan 0.000 0.607 34 V N 0.898 120.302 119.914 -0.851 0.000 2.962 34 V HA 0.855 4.974 4.120 -0.003 0.000 0.313 34 V C -0.825 175.097 176.094 -0.287 0.000 1.099 34 V CA -1.112 60.923 62.300 -0.441 0.000 0.971 34 V CB 1.776 33.344 31.823 -0.424 0.000 1.028 34 V HN 0.583 nan 8.190 nan 0.000 0.430 35 R N 2.254 122.707 120.500 -0.078 0.000 2.740 35 R HA 0.865 5.203 4.340 -0.003 0.000 0.273 35 R C -2.092 174.300 176.300 0.154 0.000 0.998 35 R CA -0.637 55.451 56.100 -0.021 0.000 0.900 35 R CB 2.140 32.398 30.300 -0.071 0.000 1.223 35 R HN 0.854 nan 8.270 nan 0.000 0.466 36 F N 1.448 121.394 119.950 -0.007 0.000 2.588 36 F HA 0.440 4.965 4.527 -0.003 0.000 0.318 36 F C -1.792 174.039 175.800 0.052 0.000 1.155 36 F CA -0.669 57.372 58.000 0.067 0.000 0.967 36 F CB 2.325 41.431 39.000 0.177 0.000 1.236 36 F HN 0.786 nan 8.300 nan 0.000 0.455 37 D N 2.324 122.359 120.400 -0.609 0.000 2.629 37 D HA 0.265 4.903 4.640 -0.003 0.000 0.250 37 D C 0.499 176.440 176.300 -0.599 0.000 1.126 37 D CA -0.091 53.651 54.000 -0.429 0.000 0.852 37 D CB 2.170 42.830 40.800 -0.234 0.000 1.335 37 D HN 0.440 nan 8.370 nan 0.000 0.518 38 S N 2.134 117.681 115.700 -0.255 0.000 2.474 38 S HA -0.116 4.352 4.470 -0.003 0.000 0.235 38 S C 0.796 175.347 174.600 -0.083 0.000 0.997 38 S CA 0.684 58.826 58.200 -0.096 0.000 0.949 38 S CB 0.061 63.363 63.200 0.170 0.000 0.766 38 S HN 0.419 nan 8.310 nan 0.000 0.517 39 D N 1.717 122.060 120.400 -0.096 0.000 2.349 39 D HA 0.446 5.084 4.640 -0.003 0.000 0.214 39 D C 0.612 176.860 176.300 -0.086 0.000 1.063 39 D CA 0.297 54.259 54.000 -0.063 0.000 0.847 39 D CB 0.344 41.120 40.800 -0.040 0.000 0.933 39 D HN 0.565 nan 8.370 nan 0.000 0.513 40 A N 0.469 123.203 122.820 -0.143 0.000 2.425 40 A HA 0.525 4.844 4.320 -0.003 0.000 0.249 40 A C 1.526 179.056 177.584 -0.090 0.000 1.084 40 A CA 0.235 52.196 52.037 -0.127 0.000 0.781 40 A CB 0.723 19.617 19.000 -0.177 0.000 1.019 40 A HN 0.138 nan 8.150 nan 0.000 0.490 41 A N 1.517 124.300 122.820 -0.061 0.000 2.015 41 A HA -0.021 4.298 4.320 -0.003 0.000 0.219 41 A C 2.343 179.912 177.584 -0.025 0.000 1.163 41 A CA 2.045 54.060 52.037 -0.036 0.000 0.646 41 A CB -0.863 18.119 19.000 -0.030 0.000 0.806 41 A HN 1.544 nan 8.150 nan 0.000 0.448 42 S N -1.796 113.884 115.700 -0.033 0.000 2.383 42 S HA -0.144 4.324 4.470 -0.003 0.000 0.227 42 S C 0.913 175.533 174.600 0.033 0.000 1.026 42 S CA 1.026 59.221 58.200 -0.009 0.000 0.981 42 S CB -0.285 62.903 63.200 -0.020 0.000 0.818 42 S HN 0.515 nan 8.310 nan 0.000 0.472 43 Q N 0.540 120.356 119.800 0.028 0.000 2.475 43 Q HA -0.130 4.208 4.340 -0.003 0.000 0.280 43 Q C -0.368 175.833 176.000 0.335 0.000 1.234 43 Q CA 0.949 56.836 55.803 0.139 0.000 0.873 43 Q CB -1.428 27.385 28.738 0.124 0.000 1.256 43 Q HN 0.753 nan 8.270 nan 0.000 0.475 44 R N -0.899 119.805 120.500 0.339 0.000 2.817 44 R HA 0.554 4.893 4.340 -0.003 0.000 0.268 44 R C -0.269 176.300 176.300 0.449 0.000 1.027 44 R CA -1.263 55.047 56.100 0.349 0.000 0.928 44 R CB 0.826 31.221 30.300 0.159 0.000 1.228 44 R HN 0.103 nan 8.270 nan 0.000 0.469 45 M N 1.863 121.681 119.600 0.365 0.000 2.217 45 M HA 0.114 4.592 4.480 -0.003 0.000 0.352 45 M C -0.835 175.624 176.300 0.265 0.000 1.376 45 M CA 0.996 56.526 55.300 0.385 0.000 1.107 45 M CB 0.406 33.226 32.600 0.368 0.000 1.723 45 M HN 0.322 nan 8.290 nan 0.000 0.461 46 E N 6.945 127.255 120.200 0.182 0.000 2.183 46 E HA 0.470 4.818 4.350 -0.003 0.000 0.271 46 E C -2.465 174.147 176.600 0.020 0.000 0.919 46 E CA -2.090 54.297 56.400 -0.021 0.000 0.781 46 E CB 1.113 30.790 29.700 -0.040 0.000 1.140 46 E HN 0.477 nan 8.360 nan 0.000 0.402 47 P HA 0.110 nan 4.420 nan 0.000 0.275 47 P C -0.177 177.082 177.300 -0.068 0.000 1.227 47 P CA -0.245 62.875 63.100 0.033 0.000 0.781 47 P CB 1.138 32.805 31.700 -0.055 0.000 0.906 48 R N 0.929 121.367 120.500 -0.103 0.000 2.469 48 R HA 0.369 4.707 4.340 -0.003 0.000 0.250 48 R C 0.568 176.761 176.300 -0.178 0.000 0.909 48 R CA -0.086 55.929 56.100 -0.141 0.000 1.050 48 R CB 0.458 30.659 30.300 -0.166 0.000 1.256 48 R HN 0.520 nan 8.270 nan 0.000 0.550 49 A N 1.626 124.274 122.820 -0.286 0.000 2.337 49 A HA 0.608 4.926 4.320 -0.003 0.000 0.331 49 A C -1.990 175.345 177.584 -0.415 0.000 1.137 49 A CA -1.412 50.347 52.037 -0.463 0.000 0.807 49 A CB 1.390 19.765 19.000 -1.042 0.000 1.250 49 A HN -0.172 nan 8.150 nan 0.000 0.468 50 P HA -0.070 nan 4.420 nan 0.000 0.222 50 P C 1.163 178.452 177.300 -0.020 0.000 1.153 50 P CA 0.997 64.045 63.100 -0.088 0.000 0.798 50 P CB 0.001 31.715 31.700 0.024 0.000 0.796 51 W N -1.315 120.022 121.300 0.061 0.000 2.905 51 W HA 0.228 4.886 4.660 -0.003 0.000 0.251 51 W C 1.001 177.568 176.519 0.081 0.000 1.305 51 W CA -0.157 57.223 57.345 0.058 0.000 1.465 51 W CB -1.062 28.416 29.460 0.029 0.000 1.122 51 W HN -0.118 nan 8.180 nan 0.000 0.659 52 I N 1.776 122.240 120.570 -0.176 0.000 3.419 52 I HA -0.030 4.138 4.170 -0.003 0.000 0.286 52 I C 2.089 178.375 176.117 0.282 0.000 1.268 52 I CA 0.974 62.269 61.300 -0.008 0.000 1.414 52 I CB -0.239 37.638 38.000 -0.204 0.000 1.074 52 I HN -0.130 nan 8.210 nan 0.000 0.457 53 E N 0.247 120.578 120.200 0.218 0.000 2.268 53 E HA -0.258 4.090 4.350 -0.003 0.000 0.195 53 E C 1.763 178.534 176.600 0.285 0.000 0.995 53 E CA 1.095 57.650 56.400 0.258 0.000 0.836 53 E CB -0.118 29.643 29.700 0.102 0.000 0.763 53 E HN 0.706 nan 8.360 nan 0.000 0.491 54 Q N 0.915 120.855 119.800 0.234 0.000 2.488 54 Q HA -0.002 4.336 4.340 -0.003 0.000 0.211 54 Q C 0.226 176.349 176.000 0.206 0.000 0.967 54 Q CA 0.458 56.379 55.803 0.196 0.000 0.926 54 Q CB 0.082 28.918 28.738 0.162 0.000 0.992 54 Q HN 0.047 nan 8.270 nan 0.000 0.506 55 E N 1.693 122.033 120.200 0.233 0.000 2.398 55 E HA 0.187 4.535 4.350 -0.003 0.000 0.263 55 E C 0.259 177.049 176.600 0.315 0.000 1.046 55 E CA 0.432 56.908 56.400 0.127 0.000 0.908 55 E CB 0.820 30.322 29.700 -0.330 0.000 0.963 55 E HN 0.360 nan 8.360 nan 0.000 0.431 56 G N 1.923 110.877 108.800 0.256 0.000 2.621 56 G HA2 0.183 4.141 3.960 -0.003 0.000 0.271 56 G HA3 0.183 4.141 3.960 -0.003 0.000 0.271 56 G C -1.698 173.457 174.900 0.425 0.000 1.236 56 G CA -0.872 44.410 45.100 0.305 0.000 0.958 56 G HN 0.293 nan 8.290 nan 0.000 0.512 57 P HA 0.010 nan 4.420 nan 0.000 0.219 57 P C 1.419 178.887 177.300 0.280 0.000 1.150 57 P CA 0.998 64.298 63.100 0.333 0.000 0.814 57 P CB 0.279 32.105 31.700 0.210 0.000 0.787 58 E N -1.643 118.693 120.200 0.227 0.000 2.153 58 E HA -0.221 4.127 4.350 -0.003 0.000 0.194 58 E C 1.865 178.571 176.600 0.176 0.000 0.988 58 E CA 0.867 57.374 56.400 0.179 0.000 0.811 58 E CB -0.530 29.268 29.700 0.165 0.000 0.746 58 E HN 0.328 nan 8.360 nan 0.000 0.466 59 Y N -0.320 120.024 120.300 0.073 0.000 2.153 59 Y HA -0.216 4.332 4.550 -0.003 0.000 0.289 59 Y C 1.662 177.493 175.900 -0.116 0.000 1.127 59 Y CA 1.581 59.638 58.100 -0.070 0.000 1.131 59 Y CB -0.422 37.940 38.460 -0.164 0.000 0.995 59 Y HN 0.025 nan 8.280 nan 0.000 0.505 60 W N 0.835 122.220 121.300 0.141 0.000 2.381 60 W HA -0.130 4.528 4.660 -0.003 0.000 0.301 60 W C 2.024 178.521 176.519 -0.036 0.000 1.205 60 W CA 1.092 58.454 57.345 0.028 0.000 1.285 60 W CB -0.327 29.221 29.460 0.146 0.000 1.133 60 W HN 0.066 nan 8.180 nan 0.000 0.521 61 D N -0.686 119.843 120.400 0.216 0.000 2.178 61 D HA -0.100 4.538 4.640 -0.003 0.000 0.202 61 D C 2.357 178.669 176.300 0.020 0.000 0.974 61 D CA 1.680 55.747 54.000 0.111 0.000 0.841 61 D CB -0.969 39.894 40.800 0.105 0.000 0.953 61 D HN 0.202 nan 8.370 nan 0.000 0.478 62 G N 0.647 109.426 108.800 -0.034 0.000 2.394 62 G HA2 -0.186 3.773 3.960 -0.003 0.000 0.215 62 G HA3 -0.186 3.773 3.960 -0.003 0.000 0.215 62 G C 1.488 176.284 174.900 -0.174 0.000 1.165 62 G CA 0.224 45.264 45.100 -0.100 0.000 0.784 62 G HN 0.118 nan 8.290 nan 0.000 0.535 63 E N 0.607 120.632 120.200 -0.293 0.000 2.204 63 E HA -0.063 4.285 4.350 -0.003 0.000 0.194 63 E C 2.674 179.183 176.600 -0.151 0.000 0.989 63 E CA 1.057 57.274 56.400 -0.305 0.000 0.824 63 E CB -0.426 28.951 29.700 -0.538 0.000 0.756 63 E HN 0.334 nan 8.360 nan 0.000 0.477 64 T N 1.635 116.144 114.554 -0.075 0.000 2.732 64 T HA -0.145 4.204 4.350 -0.003 0.000 0.261 64 T C 1.927 176.542 174.700 -0.143 0.000 1.040 64 T CA 1.614 63.669 62.100 -0.074 0.000 1.145 64 T CB -0.153 68.739 68.868 0.039 0.000 0.866 64 T HN 0.327 nan 8.240 nan 0.000 0.427 65 R N 1.570 122.013 120.500 -0.096 0.000 2.189 65 R HA 0.250 4.588 4.340 -0.003 0.000 0.223 65 R C 2.425 178.645 176.300 -0.134 0.000 1.092 65 R CA 1.126 57.165 56.100 -0.103 0.000 0.989 65 R CB -0.431 29.828 30.300 -0.068 0.000 0.876 65 R HN 0.320 nan 8.270 nan 0.000 0.457 66 A N 1.270 124.013 122.820 -0.128 0.000 1.872 66 A HA -0.026 4.293 4.320 -0.003 0.000 0.214 66 A C 2.268 179.841 177.584 -0.019 0.000 1.187 66 A CA 1.153 53.128 52.037 -0.103 0.000 0.614 66 A CB -0.589 18.368 19.000 -0.071 0.000 0.826 66 A HN 0.187 nan 8.150 nan 0.000 0.442 67 V N -0.305 119.575 119.914 -0.057 0.000 2.515 67 V HA -0.173 3.945 4.120 -0.003 0.000 0.250 67 V C 2.384 178.308 176.094 -0.284 0.000 1.058 67 V CA 2.560 64.823 62.300 -0.062 0.000 1.064 67 V CB -0.495 31.195 31.823 -0.221 0.000 0.675 67 V HN 0.536 nan 8.190 nan 0.000 0.461 68 K N 0.506 120.689 120.400 -0.362 0.000 2.057 68 K HA -0.030 4.288 4.320 -0.003 0.000 0.207 68 K C 2.144 178.594 176.600 -0.250 0.000 1.049 68 K CA 1.661 57.774 56.287 -0.289 0.000 0.931 68 K CB -0.655 31.736 32.500 -0.182 0.000 0.714 68 K HN 0.551 nan 8.250 nan 0.000 0.440 69 A N 0.155 122.830 122.820 -0.243 0.000 1.930 69 A HA -0.159 4.159 4.320 -0.003 0.000 0.217 69 A C 1.816 179.176 177.584 -0.373 0.000 1.175 69 A CA 1.317 53.183 52.037 -0.285 0.000 0.627 69 A CB -0.637 18.183 19.000 -0.300 0.000 0.815 69 A HN 0.317 nan 8.150 nan 0.000 0.443 70 H N -0.641 118.234 119.070 -0.325 0.000 2.353 70 H HA -0.094 4.460 4.556 -0.003 0.000 0.300 70 H C 2.626 177.614 175.328 -0.567 0.000 1.090 70 H CA 1.638 57.448 56.048 -0.398 0.000 1.327 70 H CB -0.274 29.348 29.762 -0.234 0.000 1.383 70 H HN 0.556 nan 8.280 nan 0.000 0.508 71 S N 0.275 115.542 115.700 -0.722 0.000 2.356 71 S HA -0.188 4.281 4.470 -0.003 0.000 0.223 71 S C 2.192 176.528 174.600 -0.440 0.000 1.032 71 S CA 1.618 59.129 58.200 -1.148 0.000 1.005 71 S CB 0.041 62.691 63.200 -0.915 0.000 0.867 71 S HN 0.309 nan 8.310 nan 0.000 0.449 72 Q N 0.776 120.394 119.800 -0.303 0.000 2.119 72 Q HA -0.039 4.299 4.340 -0.003 0.000 0.201 72 Q C 1.987 177.888 176.000 -0.165 0.000 0.972 72 Q CA 2.298 57.995 55.803 -0.177 0.000 0.847 72 Q CB -1.080 27.568 28.738 -0.151 0.000 0.903 72 Q HN 0.566 nan 8.270 nan 0.000 0.433 73 T N -0.385 114.015 114.554 -0.257 0.000 2.684 73 T HA -0.168 4.180 4.350 -0.003 0.000 0.267 73 T C 1.243 175.843 174.700 -0.167 0.000 1.036 73 T CA 1.901 63.845 62.100 -0.259 0.000 1.148 73 T CB -0.461 68.164 68.868 -0.404 0.000 0.863 73 T HN 0.575 nan 8.240 nan 0.000 0.436 74 H N 0.005 119.095 119.070 0.034 0.000 2.495 74 H HA 0.177 4.731 4.556 -0.003 0.000 0.287 74 H C 2.508 177.898 175.328 0.104 0.000 1.033 74 H CA 0.665 56.792 56.048 0.132 0.000 1.307 74 H CB 0.095 30.015 29.762 0.262 0.000 1.401 74 H HN 0.132 nan 8.280 nan 0.000 0.555 75 R N 0.769 121.348 120.500 0.131 0.000 2.075 75 R HA -0.108 4.231 4.340 -0.003 0.000 0.232 75 R C 1.758 178.093 176.300 0.059 0.000 1.126 75 R CA 1.219 57.376 56.100 0.094 0.000 0.963 75 R CB -0.115 30.210 30.300 0.041 0.000 0.858 75 R HN 0.175 nan 8.270 nan 0.000 0.435 76 V N 1.472 121.399 119.914 0.021 0.000 2.358 76 V HA -0.202 3.917 4.120 -0.003 0.000 0.246 76 V C 1.576 177.672 176.094 0.005 0.000 1.047 76 V CA 1.946 64.244 62.300 -0.003 0.000 1.035 76 V CB -0.460 31.345 31.823 -0.029 0.000 0.658 76 V HN 0.329 nan 8.190 nan 0.000 0.452 77 D N 0.227 120.652 120.400 0.042 0.000 2.144 77 D HA -0.137 4.501 4.640 -0.003 0.000 0.199 77 D C 2.103 178.416 176.300 0.022 0.000 0.984 77 D CA 1.107 55.131 54.000 0.041 0.000 0.834 77 D CB -0.276 40.602 40.800 0.131 0.000 0.955 77 D HN 0.332 nan 8.370 nan 0.000 0.465 78 L N 0.338 121.614 121.223 0.088 0.000 2.046 78 L HA -0.082 4.257 4.340 -0.003 0.000 0.208 78 L C 2.495 179.387 176.870 0.036 0.000 1.077 78 L CA 1.517 56.422 54.840 0.107 0.000 0.747 78 L CB -0.490 41.667 42.059 0.163 0.000 0.896 78 L HN 0.106 nan 8.230 nan 0.000 0.432 79 G N -1.429 107.376 108.800 0.008 0.000 2.421 79 G HA2 -0.169 3.789 3.960 -0.003 0.000 0.217 79 G HA3 -0.169 3.789 3.960 -0.003 0.000 0.217 79 G C 1.549 176.386 174.900 -0.104 0.000 1.143 79 G CA 1.019 46.100 45.100 -0.033 0.000 0.784 79 G HN 0.313 nan 8.290 nan 0.000 0.541 80 T N 1.446 115.921 114.554 -0.131 0.000 2.821 80 T HA -0.002 4.346 4.350 -0.003 0.000 0.267 80 T C 2.317 176.814 174.700 -0.338 0.000 1.046 80 T CA 0.605 62.548 62.100 -0.261 0.000 1.139 80 T CB -0.138 68.617 68.868 -0.189 0.000 0.871 80 T HN 0.137 nan 8.240 nan 0.000 0.454 81 L N 0.218 121.336 121.223 -0.175 0.000 2.376 81 L HA 0.080 4.418 4.340 -0.003 0.000 0.219 81 L C 2.723 179.554 176.870 -0.066 0.000 1.133 81 L CA 0.784 55.538 54.840 -0.143 0.000 0.816 81 L CB -0.315 41.414 42.059 -0.549 0.000 0.933 81 L HN 0.126 nan 8.230 nan 0.000 0.449 82 R N -0.370 120.075 120.500 -0.092 0.000 2.115 82 R HA -0.061 4.278 4.340 -0.003 0.000 0.230 82 R C 2.334 178.601 176.300 -0.056 0.000 1.111 82 R CA 1.166 57.236 56.100 -0.050 0.000 0.976 82 R CB -0.500 29.769 30.300 -0.052 0.000 0.870 82 R HN 0.373 nan 8.270 nan 0.000 0.445 83 G N -0.500 108.200 108.800 -0.166 0.000 2.430 83 G HA2 -0.212 3.746 3.960 -0.003 0.000 0.216 83 G HA3 -0.212 3.746 3.960 -0.003 0.000 0.216 83 G C 0.805 175.586 174.900 -0.198 0.000 1.146 83 G CA 0.294 45.268 45.100 -0.211 0.000 0.793 83 G HN 0.193 nan 8.290 nan 0.000 0.537 84 Y N -0.105 120.085 120.300 -0.182 0.000 2.163 84 Y HA 0.022 4.570 4.550 -0.004 0.000 0.288 84 Y C 2.145 177.843 175.900 -0.338 0.000 1.136 84 Y CA 0.648 58.552 58.100 -0.327 0.000 1.147 84 Y CB -0.502 37.635 38.460 -0.538 0.000 0.987 84 Y HN 0.262 nan 8.280 nan 0.000 0.509 85 Y N -0.260 120.114 120.300 0.123 0.000 2.466 85 Y HA 0.127 4.676 4.550 -0.002 0.000 0.272 85 Y C 0.386 176.323 175.900 0.061 0.000 1.169 85 Y CA -0.347 57.810 58.100 0.095 0.000 1.285 85 Y CB -0.491 38.042 38.460 0.122 0.000 1.078 85 Y HN 0.071 nan 8.280 nan 0.000 0.523 86 N N 1.296 120.076 118.700 0.133 0.000 2.727 86 N HA -0.230 4.508 4.740 -0.003 0.000 0.249 86 N C -0.752 174.815 175.510 0.095 0.000 1.048 86 N CA 0.724 53.822 53.050 0.081 0.000 0.714 86 N CB -1.381 37.144 38.487 0.065 0.000 0.959 86 N HN 0.540 nan 8.380 nan 0.000 0.544 87 Q N -0.021 119.842 119.800 0.104 0.000 2.235 87 Q HA 0.404 4.743 4.340 -0.003 0.000 0.250 87 Q C 0.492 176.538 176.000 0.077 0.000 0.909 87 Q CA -0.522 55.340 55.803 0.098 0.000 0.910 87 Q CB 1.088 29.872 28.738 0.077 0.000 1.223 87 Q HN 0.415 nan 8.270 nan 0.000 0.432 88 S N 1.116 116.878 115.700 0.102 0.000 2.585 88 S HA 0.069 4.537 4.470 -0.003 0.000 0.273 88 S C 0.288 174.967 174.600 0.132 0.000 1.339 88 S CA -0.528 57.728 58.200 0.093 0.000 1.028 88 S CB 0.853 64.101 63.200 0.080 0.000 0.906 88 S HN 0.656 nan 8.310 nan 0.000 0.528 89 E N 0.641 120.901 120.200 0.099 0.000 2.465 89 E HA 0.227 4.575 4.350 -0.003 0.000 0.191 89 E C 1.621 178.283 176.600 0.104 0.000 1.053 89 E CA 0.238 56.705 56.400 0.113 0.000 0.869 89 E CB -0.098 29.645 29.700 0.072 0.000 0.977 89 E HN 0.791 nan 8.360 nan 0.000 0.483 90 A N 0.879 123.753 122.820 0.090 0.000 2.016 90 A HA 0.137 4.455 4.320 -0.003 0.000 0.217 90 A C 1.387 178.999 177.584 0.045 0.000 1.162 90 A CA 0.886 52.958 52.037 0.058 0.000 0.662 90 A CB -0.039 18.987 19.000 0.044 0.000 0.812 90 A HN 0.260 nan 8.150 nan 0.000 0.450 91 G N -1.204 107.634 108.800 0.062 0.000 2.491 91 G HA2 0.448 4.406 3.960 -0.003 0.000 0.327 91 G HA3 0.448 4.406 3.960 -0.003 0.000 0.327 91 G C -0.318 174.521 174.900 -0.102 0.000 1.189 91 G CA 0.173 45.246 45.100 -0.045 0.000 0.956 91 G HN 0.203 nan 8.290 nan 0.000 0.491 92 S N -0.850 114.709 115.700 -0.235 0.000 2.554 92 S HA 0.606 5.074 4.470 -0.003 0.000 0.278 92 S C -0.748 173.568 174.600 -0.473 0.000 1.242 92 S CA -0.569 57.516 58.200 -0.191 0.000 1.051 92 S CB 0.402 63.539 63.200 -0.104 0.000 0.986 92 S HN 0.583 nan 8.310 nan 0.000 0.502 93 H N 0.623 119.696 119.070 0.004 0.000 2.851 93 H HA 0.493 5.048 4.556 -0.002 0.000 0.372 93 H C -0.733 174.587 175.328 -0.013 0.000 1.158 93 H CA -0.613 55.403 56.048 -0.054 0.000 1.159 93 H CB 1.994 31.767 29.762 0.018 0.000 1.757 93 H HN 0.487 nan 8.280 nan 0.000 0.546 94 T N 2.081 116.644 114.554 0.014 0.000 2.824 94 T HA 0.448 4.796 4.350 -0.003 0.000 0.282 94 T C -0.616 174.157 174.700 0.122 0.000 0.993 94 T CA -0.729 61.404 62.100 0.054 0.000 0.967 94 T CB 1.163 70.027 68.868 -0.006 0.000 0.960 94 T HN 0.212 nan 8.240 nan 0.000 0.441 95 V N 3.962 124.000 119.914 0.206 0.000 2.417 95 V HA 0.427 4.545 4.120 -0.003 0.000 0.291 95 V C -0.225 175.958 176.094 0.148 0.000 1.024 95 V CA -0.755 61.699 62.300 0.257 0.000 0.861 95 V CB 1.568 33.571 31.823 0.299 0.000 0.985 95 V HN 0.820 nan 8.190 nan 0.000 0.436 96 Q N 3.877 123.772 119.800 0.158 0.000 2.337 96 Q HA 0.661 4.999 4.340 -0.003 0.000 0.266 96 Q C -0.617 175.419 176.000 0.059 0.000 1.023 96 Q CA -0.646 55.213 55.803 0.094 0.000 0.829 96 Q CB 2.938 31.733 28.738 0.095 0.000 1.306 96 Q HN 0.623 nan 8.270 nan 0.000 0.449 97 R N 2.653 123.149 120.500 -0.006 0.000 2.628 97 R HA 0.578 4.916 4.340 -0.003 0.000 0.288 97 R C -1.639 174.686 176.300 0.041 0.000 0.980 97 R CA -0.570 55.440 56.100 -0.149 0.000 0.891 97 R CB 1.556 31.706 30.300 -0.251 0.000 1.188 97 R HN 0.561 nan 8.270 nan 0.000 0.450 98 M N 5.473 125.042 119.600 -0.050 0.000 2.271 98 M HA 0.302 4.781 4.480 -0.003 0.000 0.285 98 M C -2.121 174.209 176.300 0.050 0.000 1.059 98 M CA -0.648 54.601 55.300 -0.085 0.000 0.940 98 M CB 1.738 34.297 32.600 -0.068 0.000 1.636 98 M HN 0.714 nan 8.290 nan 0.000 0.460 99 Y N 1.967 122.331 120.300 0.107 0.000 2.588 99 Y HA 0.958 5.507 4.550 -0.003 0.000 0.343 99 Y C -0.530 175.551 175.900 0.301 0.000 1.065 99 Y CA -0.703 57.565 58.100 0.280 0.000 1.038 99 Y CB 1.389 40.115 38.460 0.445 0.000 1.297 99 Y HN 0.894 nan 8.280 nan 0.000 0.467 100 G N -0.444 108.757 108.800 0.669 0.000 2.313 100 G HA2 0.472 4.430 3.960 -0.003 0.000 0.296 100 G HA3 0.472 4.430 3.960 -0.003 0.000 0.296 100 G C -1.622 173.576 174.900 0.495 0.000 1.356 100 G CA -0.453 44.967 45.100 0.533 0.000 0.833 100 G HN 1.593 nan 8.290 nan 0.000 0.552 101 c N -0.791 118.025 118.600 0.360 0.000 2.779 101 c HA 0.927 5.495 4.570 -0.003 0.000 0.314 101 c C -1.115 173.080 174.090 0.174 0.000 1.231 101 c CA -1.159 55.341 56.329 0.284 0.000 1.652 101 c CB 1.767 44.461 42.510 0.306 0.000 2.198 101 c HN 0.698 nan 8.230 nan 0.000 0.483 102 D N 0.921 121.335 120.400 0.023 0.000 2.350 102 D HA 0.678 5.316 4.640 -0.003 0.000 0.245 102 D C -0.251 175.973 176.300 -0.127 0.000 1.036 102 D CA -0.052 53.934 54.000 -0.023 0.000 0.848 102 D CB 2.138 42.938 40.800 -0.000 0.000 1.307 102 D HN 0.895 nan 8.370 nan 0.000 0.469 103 V N -1.216 118.670 119.914 -0.047 0.000 2.914 103 V HA 0.969 5.087 4.120 -0.003 0.000 0.314 103 V C 0.603 176.701 176.094 0.006 0.000 1.084 103 V CA -0.801 61.487 62.300 -0.020 0.000 0.963 103 V CB 1.534 33.368 31.823 0.020 0.000 1.025 103 V HN 0.491 nan 8.190 nan 0.000 0.432 104 G N 1.193 110.017 108.800 0.040 0.000 2.509 104 G HA2 0.398 4.356 3.960 -0.003 0.000 0.269 104 G HA3 0.398 4.356 3.960 -0.003 0.000 0.269 104 G C 1.088 176.073 174.900 0.142 0.000 1.416 104 G CA 0.140 45.270 45.100 0.049 0.000 1.052 104 G HN 1.512 nan 8.290 nan 0.000 0.542 105 S N -0.355 115.410 115.700 0.109 0.000 2.419 105 S HA -0.155 4.313 4.470 -0.003 0.000 0.233 105 S C 1.487 176.205 174.600 0.197 0.000 1.016 105 S CA 1.803 60.093 58.200 0.150 0.000 0.974 105 S CB -0.257 62.977 63.200 0.057 0.000 0.786 105 S HN 0.633 nan 8.310 nan 0.000 0.492 106 D N -1.046 119.445 120.400 0.152 0.000 2.336 106 D HA -0.075 4.564 4.640 -0.003 0.000 0.229 106 D C -0.194 176.255 176.300 0.248 0.000 1.061 106 D CA -0.224 53.841 54.000 0.108 0.000 0.875 106 D CB -0.931 39.906 40.800 0.061 0.000 0.904 106 D HN 0.475 nan 8.370 nan 0.000 0.525 107 W N 0.750 122.074 121.300 0.040 0.000 3.834 107 W HA -0.237 4.421 4.660 -0.003 0.000 0.320 107 W C -0.208 176.337 176.519 0.044 0.000 1.201 107 W CA -0.449 56.925 57.345 0.048 0.000 0.701 107 W CB -2.569 26.906 29.460 0.025 0.000 2.264 107 W HN 0.092 nan 8.180 nan 0.000 1.413 108 R N -0.027 120.610 120.500 0.227 0.000 2.604 108 R HA 0.470 4.808 4.340 -0.003 0.000 0.287 108 R C 0.240 176.634 176.300 0.157 0.000 0.970 108 R CA -1.314 54.890 56.100 0.173 0.000 0.946 108 R CB 0.798 31.178 30.300 0.133 0.000 1.127 108 R HN -0.164 nan 8.270 nan 0.000 0.473 109 F N 2.330 122.300 119.950 0.033 0.000 2.623 109 F HA -0.143 4.382 4.527 -0.003 0.000 0.386 109 F C 0.522 176.328 175.800 0.010 0.000 1.068 109 F CA 0.569 58.577 58.000 0.013 0.000 1.265 109 F CB 0.465 39.463 39.000 -0.004 0.000 1.026 109 F HN 0.419 nan 8.300 nan 0.000 0.568 110 L N 4.775 125.541 121.223 -0.762 0.000 2.641 110 L HA 0.441 4.779 4.340 -0.003 0.000 0.207 110 L C -0.031 176.385 176.870 -0.757 0.000 1.049 110 L CA 0.522 55.049 54.840 -0.523 0.000 0.866 110 L CB -0.014 41.885 42.059 -0.267 0.000 1.264 110 L HN 0.692 nan 8.230 nan 0.000 0.483 111 R N -1.526 118.337 120.500 -1.062 0.000 2.663 111 R HA 0.569 4.908 4.340 -0.003 0.000 0.267 111 R C -1.327 174.567 176.300 -0.676 0.000 1.038 111 R CA -0.218 55.406 56.100 -0.794 0.000 0.886 111 R CB 1.583 31.596 30.300 -0.479 0.000 1.249 111 R HN 0.156 nan 8.270 nan 0.000 0.463 112 G N 1.397 109.988 108.800 -0.350 0.000 2.519 112 G HA2 0.659 4.617 3.960 -0.003 0.000 0.307 112 G HA3 0.659 4.617 3.960 -0.003 0.000 0.307 112 G C -1.877 172.802 174.900 -0.368 0.000 1.266 112 G CA -0.318 44.742 45.100 -0.067 0.000 0.970 112 G HN 0.355 nan 8.290 nan 0.000 0.481 113 Y N -0.190 120.256 120.300 0.244 0.000 2.512 113 Y HA 0.635 5.183 4.550 -0.003 0.000 0.348 113 Y C -0.146 175.989 175.900 0.392 0.000 0.990 113 Y CA -0.943 57.305 58.100 0.248 0.000 1.033 113 Y CB 2.773 41.340 38.460 0.178 0.000 1.259 113 Y HN 0.620 nan 8.280 nan 0.000 0.461 114 H N 2.990 122.313 119.070 0.423 0.000 3.289 114 H HA 0.233 4.787 4.556 -0.003 0.000 0.330 114 H C -1.899 173.725 175.328 0.494 0.000 1.187 114 H CA -0.467 55.851 56.048 0.451 0.000 1.601 114 H CB 1.121 31.121 29.762 0.397 0.000 1.997 114 H HN 0.965 nan 8.280 nan 0.000 0.489 115 Q N 3.649 123.548 119.800 0.165 0.000 2.416 115 Q HA 0.432 4.770 4.340 -0.003 0.000 0.281 115 Q C -1.767 174.299 176.000 0.110 0.000 1.067 115 Q CA -1.127 54.843 55.803 0.280 0.000 0.809 115 Q CB 2.697 31.613 28.738 0.297 0.000 1.418 115 Q HN 0.303 nan 8.270 nan 0.000 0.411 116 Y N -0.349 120.132 120.300 0.302 0.000 2.570 116 Y HA 0.818 5.367 4.550 -0.002 0.000 0.345 116 Y C -0.601 175.478 175.900 0.297 0.000 1.014 116 Y CA -0.658 57.624 58.100 0.303 0.000 1.063 116 Y CB 2.831 41.524 38.460 0.389 0.000 1.272 116 Y HN 0.895 nan 8.280 nan 0.000 0.477 117 A N 1.582 124.646 122.820 0.408 0.000 2.486 117 A HA 0.650 4.969 4.320 -0.003 0.000 0.300 117 A C -2.537 175.245 177.584 0.330 0.000 1.048 117 A CA -0.618 51.618 52.037 0.332 0.000 0.696 117 A CB 1.056 20.183 19.000 0.212 0.000 1.278 117 A HN 0.624 nan 8.150 nan 0.000 0.405 118 Y N 1.798 122.187 120.300 0.149 0.000 2.326 118 Y HA 0.434 4.983 4.550 -0.003 0.000 0.331 118 Y C -0.143 175.789 175.900 0.054 0.000 0.962 118 Y CA -0.836 57.308 58.100 0.074 0.000 1.167 118 Y CB 0.976 39.450 38.460 0.024 0.000 1.148 118 Y HN 0.888 nan 8.280 nan 0.000 0.463 119 D N 4.219 124.412 120.400 -0.346 0.000 2.911 119 D HA -0.212 4.427 4.640 -0.003 0.000 0.227 119 D C 1.200 177.429 176.300 -0.118 0.000 1.164 119 D CA 1.900 55.720 54.000 -0.301 0.000 0.782 119 D CB -1.187 39.346 40.800 -0.445 0.000 1.094 119 D HN 1.174 nan 8.370 nan 0.000 0.425 120 G N -0.972 107.807 108.800 -0.034 0.000 2.397 120 G HA2 -0.325 3.633 3.960 -0.003 0.000 0.211 120 G HA3 -0.325 3.633 3.960 -0.003 0.000 0.211 120 G C 0.410 175.339 174.900 0.049 0.000 1.077 120 G CA 0.409 45.511 45.100 0.004 0.000 0.649 120 G HN 0.505 nan 8.290 nan 0.000 0.511 121 K N 2.248 122.685 120.400 0.062 0.000 2.237 121 K HA 0.471 4.789 4.320 -0.003 0.000 0.270 121 K C -0.172 176.535 176.600 0.178 0.000 1.015 121 K CA -0.313 56.036 56.287 0.103 0.000 0.949 121 K CB 0.339 32.895 32.500 0.093 0.000 0.976 121 K HN 0.193 nan 8.250 nan 0.000 0.472 122 D N 2.340 122.843 120.400 0.172 0.000 2.455 122 D HA -0.018 4.620 4.640 -0.003 0.000 0.241 122 D C -0.002 176.472 176.300 0.289 0.000 1.138 122 D CA 0.401 54.532 54.000 0.218 0.000 0.877 122 D CB 0.415 41.314 40.800 0.165 0.000 1.187 122 D HN 0.512 nan 8.370 nan 0.000 0.451 123 Y N 1.839 122.260 120.300 0.202 0.000 2.763 123 Y HA 0.306 4.854 4.550 -0.003 0.000 0.230 123 Y C -0.041 175.940 175.900 0.135 0.000 1.030 123 Y CA 0.207 58.411 58.100 0.173 0.000 1.462 123 Y CB 0.656 39.240 38.460 0.207 0.000 1.299 123 Y HN 0.224 nan 8.280 nan 0.000 0.491 124 I N 1.373 122.124 120.570 0.302 0.000 2.533 124 I HA 0.594 4.763 4.170 -0.003 0.000 0.290 124 I C -1.128 175.300 176.117 0.519 0.000 1.056 124 I CA -0.751 60.698 61.300 0.248 0.000 1.057 124 I CB 1.259 39.314 38.000 0.091 0.000 1.240 124 I HN 0.314 nan 8.210 nan 0.000 0.423 125 A N 6.099 129.222 122.820 0.505 0.000 2.422 125 A HA 0.674 4.992 4.320 -0.003 0.000 0.302 125 A C -1.287 176.615 177.584 0.529 0.000 1.041 125 A CA -0.560 51.786 52.037 0.514 0.000 0.708 125 A CB 1.758 20.959 19.000 0.336 0.000 1.257 125 A HN 0.584 nan 8.150 nan 0.000 0.414 126 L N 2.010 123.501 121.223 0.446 0.000 2.367 126 L HA 0.319 4.657 4.340 -0.003 0.000 0.275 126 L C 0.570 177.434 176.870 -0.009 0.000 1.129 126 L CA 0.360 55.193 54.840 -0.012 0.000 0.839 126 L CB 0.315 42.297 42.059 -0.128 0.000 1.133 126 L HN 0.727 nan 8.230 nan 0.000 0.453 127 K N 2.942 123.272 120.400 -0.116 0.000 2.149 127 K HA 0.012 4.331 4.320 -0.003 0.000 0.245 127 K C 0.792 177.346 176.600 -0.076 0.000 1.024 127 K CA -0.035 56.218 56.287 -0.057 0.000 0.899 127 K CB 0.573 33.035 32.500 -0.064 0.000 1.038 127 K HN 0.719 nan 8.250 nan 0.000 0.496 128 E N 0.902 121.072 120.200 -0.050 0.000 2.204 128 E HA -0.195 4.153 4.350 -0.003 0.000 0.194 128 E C 0.969 177.537 176.600 -0.054 0.000 0.989 128 E CA 1.403 57.765 56.400 -0.064 0.000 0.824 128 E CB 0.153 29.828 29.700 -0.041 0.000 0.756 128 E HN 0.531 nan 8.360 nan 0.000 0.477 129 D N 0.111 120.478 120.400 -0.054 0.000 2.363 129 D HA -0.164 4.475 4.640 -0.003 0.000 0.220 129 D C 1.090 177.351 176.300 -0.066 0.000 0.994 129 D CA 0.348 54.321 54.000 -0.046 0.000 0.890 129 D CB -0.265 40.509 40.800 -0.044 0.000 0.906 129 D HN 0.350 nan 8.370 nan 0.000 0.530 130 L N -1.592 119.567 121.223 -0.108 0.000 4.429 130 L HA -0.292 4.047 4.340 -0.003 0.000 0.422 130 L C 1.431 178.177 176.870 -0.205 0.000 1.149 130 L CA 0.715 55.465 54.840 -0.148 0.000 0.972 130 L CB -1.543 40.474 42.059 -0.070 0.000 2.059 130 L HN 0.142 nan 8.230 nan 0.000 0.870 131 R N -1.699 118.673 120.500 -0.215 0.000 2.383 131 R HA 0.276 4.615 4.340 -0.003 0.000 0.205 131 R C 0.745 176.883 176.300 -0.270 0.000 0.875 131 R CA 0.532 56.520 56.100 -0.186 0.000 1.039 131 R CB 0.723 30.972 30.300 -0.085 0.000 1.267 131 R HN 0.243 nan 8.270 nan 0.000 0.635 132 S N -0.311 115.211 115.700 -0.296 0.000 2.745 132 S HA 0.448 4.916 4.470 -0.003 0.000 0.292 132 S C -1.116 173.232 174.600 -0.421 0.000 1.133 132 S CA -0.590 57.471 58.200 -0.233 0.000 0.998 132 S CB 1.126 64.283 63.200 -0.072 0.000 1.087 132 S HN 0.124 nan 8.310 nan 0.000 0.551 133 W N 0.161 121.493 121.300 0.054 0.000 2.819 133 W HA 0.476 5.134 4.660 -0.002 0.000 0.337 133 W C -0.618 175.921 176.519 0.034 0.000 1.077 133 W CA -0.597 56.793 57.345 0.075 0.000 1.226 133 W CB 1.572 31.076 29.460 0.074 0.000 1.419 133 W HN 0.345 nan 8.180 nan 0.000 0.502 134 T N 2.577 117.324 114.554 0.321 0.000 2.758 134 T HA 0.680 5.028 4.350 -0.003 0.000 0.285 134 T C -0.444 174.329 174.700 0.121 0.000 0.981 134 T CA -0.441 61.764 62.100 0.176 0.000 0.965 134 T CB 0.908 69.868 68.868 0.153 0.000 0.927 134 T HN 0.472 nan 8.240 nan 0.000 0.448 135 A N 1.925 124.757 122.820 0.020 0.000 2.330 135 A HA 0.803 5.121 4.320 -0.003 0.000 0.313 135 A C 1.037 178.579 177.584 -0.069 0.000 1.124 135 A CA -0.649 51.329 52.037 -0.097 0.000 0.774 135 A CB 0.990 19.873 19.000 -0.195 0.000 1.198 135 A HN 0.897 nan 8.150 nan 0.000 0.465 136 A N 2.174 124.949 122.820 -0.074 0.000 1.903 136 A HA 0.309 4.628 4.320 -0.003 0.000 0.213 136 A C 0.692 178.265 177.584 -0.019 0.000 1.185 136 A CA 1.723 53.753 52.037 -0.011 0.000 0.628 136 A CB -0.329 18.698 19.000 0.044 0.000 0.830 136 A HN 0.894 nan 8.150 nan 0.000 0.446 137 D N -3.601 116.760 120.400 -0.065 0.000 2.533 137 D HA 0.468 5.106 4.640 -0.003 0.000 0.247 137 D C 0.537 176.753 176.300 -0.139 0.000 1.056 137 D CA -0.744 53.232 54.000 -0.041 0.000 1.054 137 D CB 0.383 41.234 40.800 0.084 0.000 1.400 137 D HN -0.158 nan 8.370 nan 0.000 0.533 138 M N -0.005 119.528 119.600 -0.113 0.000 2.394 138 M HA 0.103 4.581 4.480 -0.003 0.000 0.264 138 M C 1.841 177.978 176.300 -0.272 0.000 1.073 138 M CA 0.848 56.057 55.300 -0.151 0.000 1.111 138 M CB -1.228 31.320 32.600 -0.087 0.000 1.401 138 M HN 0.723 nan 8.290 nan 0.000 0.448 139 A N -0.135 122.470 122.820 -0.360 0.000 2.015 139 A HA 0.098 4.416 4.320 -0.003 0.000 0.219 139 A C 2.306 179.430 177.584 -0.766 0.000 1.163 139 A CA 1.673 53.315 52.037 -0.658 0.000 0.646 139 A CB -0.551 17.954 19.000 -0.825 0.000 0.806 139 A HN 0.450 nan 8.150 nan 0.000 0.448 140 A N -1.570 120.837 122.820 -0.689 0.000 2.072 140 A HA -0.004 4.314 4.320 -0.003 0.000 0.216 140 A C 2.030 179.217 177.584 -0.662 0.000 1.156 140 A CA 0.917 52.356 52.037 -0.996 0.000 0.701 140 A CB -0.243 18.077 19.000 -1.134 0.000 0.816 140 A HN 0.433 nan 8.150 nan 0.000 0.458 141 Q N -0.201 119.331 119.800 -0.448 0.000 2.167 141 Q HA -0.103 4.235 4.340 -0.003 0.000 0.202 141 Q C 1.960 177.817 176.000 -0.238 0.000 0.970 141 Q CA 1.914 57.520 55.803 -0.329 0.000 0.855 141 Q CB -0.572 28.072 28.738 -0.157 0.000 0.911 141 Q HN 0.674 nan 8.270 nan 0.000 0.438 142 T N 0.375 114.776 114.554 -0.255 0.000 2.867 142 T HA -0.079 4.269 4.350 -0.003 0.000 0.268 142 T C 1.865 176.384 174.700 -0.301 0.000 1.057 142 T CA 1.609 63.603 62.100 -0.176 0.000 1.136 142 T CB -0.221 68.523 68.868 -0.206 0.000 0.874 142 T HN 0.283 nan 8.240 nan 0.000 0.466 143 T N 1.667 115.901 114.554 -0.534 0.000 2.777 143 T HA -0.034 4.315 4.350 -0.003 0.000 0.266 143 T C 1.936 176.062 174.700 -0.957 0.000 1.040 143 T CA 0.989 62.617 62.100 -0.787 0.000 1.141 143 T CB -0.113 68.223 68.868 -0.888 0.000 0.868 143 T HN 0.383 nan 8.240 nan 0.000 0.444 144 K N 0.273 120.221 120.400 -0.754 0.000 2.057 144 K HA -0.165 4.153 4.320 -0.003 0.000 0.207 144 K C 2.070 178.389 176.600 -0.469 0.000 1.049 144 K CA 1.527 57.412 56.287 -0.670 0.000 0.931 144 K CB -0.170 32.008 32.500 -0.538 0.000 0.714 144 K HN 0.498 nan 8.250 nan 0.000 0.440 145 H N -0.157 118.753 119.070 -0.265 0.000 2.457 145 H HA -0.009 4.546 4.556 -0.002 0.000 0.294 145 H C 1.821 177.070 175.328 -0.132 0.000 1.064 145 H CA 1.419 57.372 56.048 -0.158 0.000 1.330 145 H CB 0.288 29.971 29.762 -0.133 0.000 1.395 145 H HN 0.160 nan 8.280 nan 0.000 0.541 146 K N -0.384 119.966 120.400 -0.084 0.000 2.103 146 K HA -0.122 4.196 4.320 -0.003 0.000 0.204 146 K C 1.256 177.915 176.600 0.097 0.000 1.052 146 K CA 0.891 57.158 56.287 -0.033 0.000 0.945 146 K CB 0.117 32.559 32.500 -0.097 0.000 0.722 146 K HN 0.330 nan 8.250 nan 0.000 0.443 147 W N 1.588 122.759 121.300 -0.215 0.000 2.576 147 W HA 0.043 4.702 4.660 -0.002 0.000 0.270 147 W C 1.504 177.942 176.519 -0.135 0.000 1.255 147 W CA 0.290 57.495 57.345 -0.235 0.000 1.314 147 W CB -0.356 28.799 29.460 -0.509 0.000 1.101 147 W HN 0.160 nan 8.180 nan 0.000 0.595 148 E N -0.143 120.098 120.200 0.069 0.000 2.216 148 E HA -0.043 4.306 4.350 -0.003 0.000 0.192 148 E C 2.255 178.771 176.600 -0.140 0.000 0.988 148 E CA 0.996 57.410 56.400 0.022 0.000 0.834 148 E CB -0.105 29.614 29.700 0.031 0.000 0.772 148 E HN 0.082 nan 8.360 nan 0.000 0.479 149 A N 1.107 123.892 122.820 -0.059 0.000 1.968 149 A HA 0.070 4.388 4.320 -0.003 0.000 0.217 149 A C 2.138 179.705 177.584 -0.027 0.000 1.169 149 A CA 1.266 53.266 52.037 -0.063 0.000 0.638 149 A CB -0.061 18.945 19.000 0.010 0.000 0.812 149 A HN 0.219 nan 8.150 nan 0.000 0.446 150 A N -1.653 121.187 122.820 0.034 0.000 2.379 150 A HA 0.297 4.615 4.320 -0.003 0.000 0.236 150 A C 0.434 178.122 177.584 0.174 0.000 1.272 150 A CA 0.024 52.128 52.037 0.112 0.000 0.886 150 A CB -0.648 18.407 19.000 0.091 0.000 0.962 150 A HN 0.563 nan 8.150 nan 0.000 0.504 151 H N -1.191 117.929 119.070 0.083 0.000 2.626 151 H HA -0.142 4.412 4.556 -0.003 0.000 0.317 151 H C 1.124 176.492 175.328 0.066 0.000 1.140 151 H CA 0.544 56.643 56.048 0.085 0.000 1.134 151 H CB -1.800 27.991 29.762 0.048 0.000 1.486 151 H HN 0.313 nan 8.280 nan 0.000 0.417 152 V N -0.052 119.948 119.914 0.143 0.000 2.427 152 V HA -0.249 3.869 4.120 -0.003 0.000 0.248 152 V C 2.636 178.793 176.094 0.105 0.000 1.051 152 V CA 1.967 64.285 62.300 0.030 0.000 1.048 152 V CB -0.553 31.150 31.823 -0.201 0.000 0.666 152 V HN 0.717 nan 8.190 nan 0.000 0.456 153 A N -0.508 122.483 122.820 0.285 0.000 1.940 153 A HA -0.290 4.028 4.320 -0.003 0.000 0.219 153 A C 2.273 179.870 177.584 0.021 0.000 1.176 153 A CA 2.135 54.255 52.037 0.137 0.000 0.631 153 A CB -0.454 18.589 19.000 0.072 0.000 0.814 153 A HN 0.613 nan 8.150 nan 0.000 0.446 154 E N -1.268 118.972 120.200 0.067 0.000 2.158 154 E HA -0.194 4.154 4.350 -0.003 0.000 0.191 154 E C 2.147 178.747 176.600 0.000 0.000 0.982 154 E CA 1.066 57.484 56.400 0.031 0.000 0.823 154 E CB -0.010 29.731 29.700 0.069 0.000 0.766 154 E HN 0.654 nan 8.360 nan 0.000 0.468 155 Q N 0.533 120.333 119.800 0.001 0.000 2.172 155 Q HA -0.047 4.292 4.340 -0.003 0.000 0.200 155 Q C 1.928 177.899 176.000 -0.050 0.000 0.964 155 Q CA 0.866 56.650 55.803 -0.031 0.000 0.855 155 Q CB -0.073 28.636 28.738 -0.049 0.000 0.918 155 Q HN 0.326 nan 8.270 nan 0.000 0.444 156 L N -0.224 120.955 121.223 -0.073 0.000 2.109 156 L HA -0.053 4.286 4.340 -0.003 0.000 0.207 156 L C 2.582 179.439 176.870 -0.022 0.000 1.086 156 L CA 0.931 55.715 54.840 -0.094 0.000 0.760 156 L CB -0.218 41.737 42.059 -0.173 0.000 0.910 156 L HN 0.217 nan 8.230 nan 0.000 0.437 157 R N -0.172 120.296 120.500 -0.053 0.000 2.096 157 R HA -0.191 4.148 4.340 -0.003 0.000 0.235 157 R C 2.121 178.363 176.300 -0.096 0.000 1.127 157 R CA 1.383 57.431 56.100 -0.087 0.000 0.968 157 R CB -0.224 30.017 30.300 -0.098 0.000 0.861 157 R HN 0.431 nan 8.270 nan 0.000 0.440 158 A N -0.120 122.672 122.820 -0.046 0.000 1.972 158 A HA -0.216 4.103 4.320 -0.003 0.000 0.219 158 A C 1.904 179.496 177.584 0.013 0.000 1.169 158 A CA 1.226 53.244 52.037 -0.031 0.000 0.635 158 A CB -0.634 18.363 19.000 -0.006 0.000 0.810 158 A HN 0.592 nan 8.150 nan 0.000 0.446 159 Y N 0.294 120.553 120.300 -0.068 0.000 2.176 159 Y HA -0.026 4.522 4.550 -0.003 0.000 0.291 159 Y C 1.928 177.837 175.900 0.014 0.000 1.122 159 Y CA 1.673 59.759 58.100 -0.023 0.000 1.128 159 Y CB -0.320 38.104 38.460 -0.059 0.000 1.005 159 Y HN 0.178 nan 8.280 nan 0.000 0.509 160 L N 0.051 121.251 121.223 -0.039 0.000 2.046 160 L HA -0.177 4.161 4.340 -0.003 0.000 0.208 160 L C 2.148 178.911 176.870 -0.177 0.000 1.077 160 L CA 1.817 56.635 54.840 -0.037 0.000 0.747 160 L CB -0.491 41.660 42.059 0.154 0.000 0.896 160 L HN 0.276 nan 8.230 nan 0.000 0.432 161 E N -0.629 119.298 120.200 -0.455 0.000 2.371 161 E HA -0.021 4.327 4.350 -0.003 0.000 0.194 161 E C 1.801 178.224 176.600 -0.296 0.000 1.012 161 E CA 0.591 56.552 56.400 -0.730 0.000 0.860 161 E CB 0.221 29.446 29.700 -0.791 0.000 0.811 161 E HN 0.540 nan 8.360 nan 0.000 0.502 162 G N 0.315 109.003 108.800 -0.186 0.000 2.531 162 G HA2 -0.083 3.875 3.960 -0.003 0.000 0.210 162 G HA3 -0.083 3.875 3.960 -0.003 0.000 0.210 162 G C 1.479 176.350 174.900 -0.049 0.000 1.547 162 G CA 0.323 45.368 45.100 -0.091 0.000 0.740 162 G HN 0.058 nan 8.290 nan 0.000 0.611 163 T N 0.576 115.104 114.554 -0.043 0.000 2.746 163 T HA -0.189 4.160 4.350 -0.003 0.000 0.267 163 T C 2.296 176.998 174.700 0.004 0.000 1.039 163 T CA 1.419 63.563 62.100 0.073 0.000 1.142 163 T CB -0.623 68.351 68.868 0.177 0.000 0.866 163 T HN 0.342 nan 8.240 nan 0.000 0.444 164 c N 1.379 119.749 118.600 -0.384 0.000 2.429 164 c HA -0.037 4.531 4.570 -0.003 0.000 0.277 164 c C 2.769 176.862 174.090 0.006 0.000 1.262 164 c CA 0.542 56.719 56.329 -0.254 0.000 1.733 164 c CB -1.248 41.042 42.510 -0.366 0.000 2.010 164 c HN 0.389 nan 8.230 nan 0.000 0.483 165 V N 0.703 120.620 119.914 0.006 0.000 2.323 165 V HA -0.159 3.959 4.120 -0.003 0.000 0.244 165 V C 2.490 178.571 176.094 -0.021 0.000 1.041 165 V CA 2.243 64.563 62.300 0.035 0.000 1.025 165 V CB -0.849 31.026 31.823 0.087 0.000 0.656 165 V HN 0.565 nan 8.190 nan 0.000 0.451 166 E N -1.117 119.067 120.200 -0.027 0.000 2.153 166 E HA -0.236 4.112 4.350 -0.003 0.000 0.194 166 E C 2.043 178.490 176.600 -0.255 0.000 0.988 166 E CA 1.554 57.882 56.400 -0.120 0.000 0.811 166 E CB -0.174 29.446 29.700 -0.133 0.000 0.746 166 E HN 0.731 nan 8.360 nan 0.000 0.466 167 W N 0.486 121.644 121.300 -0.236 0.000 2.476 167 W HA -0.037 4.621 4.660 -0.003 0.000 0.281 167 W C 2.101 178.183 176.519 -0.727 0.000 1.230 167 W CA 0.006 57.063 57.345 -0.480 0.000 1.287 167 W CB -0.271 28.979 29.460 -0.350 0.000 1.108 167 W HN 0.101 nan 8.180 nan 0.000 0.567 168 L N 1.058 122.179 121.223 -0.171 0.000 2.046 168 L HA -0.121 4.217 4.340 -0.003 0.000 0.208 168 L C 2.298 178.948 176.870 -0.367 0.000 1.077 168 L CA 1.890 56.623 54.840 -0.178 0.000 0.747 168 L CB -0.697 41.307 42.059 -0.091 0.000 0.896 168 L HN -0.085 nan 8.230 nan 0.000 0.432 169 R N -0.861 119.427 120.500 -0.352 0.000 2.096 169 R HA -0.160 4.178 4.340 -0.003 0.000 0.235 169 R C 2.446 178.582 176.300 -0.274 0.000 1.127 169 R CA 1.507 57.385 56.100 -0.369 0.000 0.968 169 R CB -0.421 29.826 30.300 -0.089 0.000 0.861 169 R HN 0.392 nan 8.270 nan 0.000 0.440 170 R N 0.028 120.335 120.500 -0.323 0.000 2.092 170 R HA -0.145 4.193 4.340 -0.003 0.000 0.231 170 R C 1.710 177.898 176.300 -0.187 0.000 1.119 170 R CA 1.380 57.299 56.100 -0.301 0.000 0.970 170 R CB -0.084 29.913 30.300 -0.504 0.000 0.864 170 R HN 0.186 nan 8.270 nan 0.000 0.440 171 Y N 0.730 120.913 120.300 -0.194 0.000 2.200 171 Y HA -0.108 4.440 4.550 -0.003 0.000 0.290 171 Y C 2.116 177.646 175.900 -0.617 0.000 1.137 171 Y CA 0.724 58.619 58.100 -0.342 0.000 1.163 171 Y CB -0.580 37.670 38.460 -0.350 0.000 0.988 171 Y HN 0.025 nan 8.280 nan 0.000 0.518 172 L N -0.344 120.630 121.223 -0.415 0.000 2.141 172 L HA -0.174 4.164 4.340 -0.003 0.000 0.209 172 L C 2.174 178.915 176.870 -0.215 0.000 1.094 172 L CA 1.320 55.867 54.840 -0.487 0.000 0.763 172 L CB -0.349 41.209 42.059 -0.834 0.000 0.908 172 L HN 0.245 nan 8.230 nan 0.000 0.437 173 E N -0.270 119.875 120.200 -0.091 0.000 2.076 173 E HA -0.132 4.217 4.350 -0.003 0.000 0.190 173 E C 1.816 178.391 176.600 -0.041 0.000 0.979 173 E CA 0.794 57.206 56.400 0.020 0.000 0.807 173 E CB 0.018 29.755 29.700 0.061 0.000 0.761 173 E HN 0.448 nan 8.360 nan 0.000 0.454 174 N N 0.329 118.991 118.700 -0.063 0.000 2.188 174 N HA -0.073 4.665 4.740 -0.003 0.000 0.184 174 N C 1.222 176.700 175.510 -0.053 0.000 1.018 174 N CA 1.193 54.245 53.050 0.004 0.000 0.858 174 N CB -0.181 38.382 38.487 0.127 0.000 0.989 174 N HN 0.094 nan 8.380 nan 0.000 0.426 175 G N 0.242 108.821 108.800 -0.368 0.000 4.084 175 G HA2 0.055 4.013 3.960 -0.003 0.000 0.293 175 G HA3 0.055 4.013 3.960 -0.003 0.000 0.293 175 G C 0.966 175.645 174.900 -0.369 0.000 1.303 175 G CA -0.417 44.315 45.100 -0.613 0.000 1.289 175 G HN 0.148 nan 8.290 nan 0.000 0.609 176 K N 0.386 120.692 120.400 -0.157 0.000 2.057 176 K HA -0.106 4.212 4.320 -0.003 0.000 0.207 176 K C 1.964 178.547 176.600 -0.028 0.000 1.049 176 K CA 1.369 57.619 56.287 -0.062 0.000 0.931 176 K CB 0.071 32.567 32.500 -0.008 0.000 0.714 176 K HN 0.446 nan 8.250 nan 0.000 0.440 177 E N -0.807 119.383 120.200 -0.017 0.000 2.152 177 E HA -0.096 4.252 4.350 -0.003 0.000 0.192 177 E C 1.606 178.212 176.600 0.010 0.000 0.983 177 E CA 1.465 57.873 56.400 0.014 0.000 0.818 177 E CB 0.214 29.933 29.700 0.031 0.000 0.758 177 E HN 0.350 nan 8.360 nan 0.000 0.467 178 T N 0.546 115.088 114.554 -0.020 0.000 3.004 178 T HA 0.102 4.451 4.350 -0.003 0.000 0.243 178 T C 1.945 176.628 174.700 -0.028 0.000 1.020 178 T CA 0.251 62.341 62.100 -0.017 0.000 1.145 178 T CB 0.064 68.987 68.868 0.092 0.000 0.876 178 T HN 0.005 nan 8.240 nan 0.000 0.449 179 L N 0.642 121.823 121.223 -0.070 0.000 2.162 179 L HA 0.150 4.489 4.340 -0.003 0.000 0.205 179 L C 2.401 179.383 176.870 0.186 0.000 1.086 179 L CA 0.978 55.842 54.840 0.040 0.000 0.778 179 L CB -0.371 41.550 42.059 -0.231 0.000 0.928 179 L HN 0.183 nan 8.230 nan 0.000 0.446 180 Q N 0.485 120.350 119.800 0.108 0.000 2.403 180 Q HA 0.029 4.367 4.340 -0.003 0.000 0.203 180 Q C 0.446 176.569 176.000 0.205 0.000 0.932 180 Q CA -0.185 55.730 55.803 0.187 0.000 0.945 180 Q CB 0.256 29.081 28.738 0.145 0.000 1.045 180 Q HN 0.448 nan 8.270 nan 0.000 0.511 181 R N 0.350 120.976 120.500 0.210 0.000 2.707 181 R HA 0.249 4.588 4.340 -0.003 0.000 0.270 181 R C -0.788 175.701 176.300 0.315 0.000 1.083 181 R CA 0.158 56.383 56.100 0.207 0.000 1.182 181 R CB 0.528 30.911 30.300 0.137 0.000 1.084 181 R HN -0.264 nan 8.270 nan 0.000 0.528 182 T N 1.132 115.846 114.554 0.267 0.000 3.066 182 T HA 0.187 4.535 4.350 -0.003 0.000 0.318 182 T C -1.497 173.383 174.700 0.300 0.000 0.979 182 T CA -0.965 61.320 62.100 0.308 0.000 1.025 182 T CB 1.126 70.123 68.868 0.214 0.000 1.002 182 T HN 0.496 nan 8.240 nan 0.000 0.453 183 D N 2.778 123.408 120.400 0.382 0.000 2.280 183 D HA 0.500 5.138 4.640 -0.003 0.000 0.243 183 D C 0.226 176.677 176.300 0.252 0.000 1.129 183 D CA -0.228 53.945 54.000 0.289 0.000 0.848 183 D CB 1.437 42.406 40.800 0.282 0.000 1.107 183 D HN 0.735 nan 8.370 nan 0.000 0.471 184 A N 4.227 127.145 122.820 0.164 0.000 2.401 184 A HA 0.416 4.734 4.320 -0.003 0.000 0.259 184 A C -2.120 175.492 177.584 0.046 0.000 1.103 184 A CA -1.078 51.010 52.037 0.085 0.000 0.789 184 A CB 0.046 19.102 19.000 0.092 0.000 1.035 184 A HN 0.327 nan 8.150 nan 0.000 0.491 185 P HA 0.161 nan 4.420 nan 0.000 0.276 185 P C -0.824 176.532 177.300 0.094 0.000 1.243 185 P CA -0.044 63.085 63.100 0.049 0.000 0.768 185 P CB 0.522 32.117 31.700 -0.175 0.000 0.856 186 K N 2.222 122.718 120.400 0.160 0.000 2.349 186 K HA 0.294 4.613 4.320 -0.003 0.000 0.288 186 K C 0.557 177.283 176.600 0.210 0.000 1.058 186 K CA -0.021 56.360 56.287 0.157 0.000 0.953 186 K CB 0.278 32.867 32.500 0.148 0.000 0.997 186 K HN 0.497 nan 8.250 nan 0.000 0.477 187 T N 0.832 115.496 114.554 0.182 0.000 2.841 187 T HA 0.434 4.782 4.350 -0.003 0.000 0.283 187 T C -0.577 174.280 174.700 0.261 0.000 1.000 187 T CA -0.998 61.216 62.100 0.191 0.000 0.977 187 T CB 1.292 70.213 68.868 0.089 0.000 0.979 187 T HN 0.764 nan 8.240 nan 0.000 0.446 188 H N 1.761 120.949 119.070 0.196 0.000 3.037 188 H HA 0.594 5.149 4.556 -0.003 0.000 0.355 188 H C -1.871 173.641 175.328 0.307 0.000 1.263 188 H CA -1.326 54.838 56.048 0.193 0.000 1.129 188 H CB 1.878 31.718 29.762 0.129 0.000 1.861 188 H HN 0.735 nan 8.280 nan 0.000 0.546 189 M N 2.419 122.223 119.600 0.341 0.000 2.383 189 M HA 0.360 4.839 4.480 -0.003 0.000 0.325 189 M C -0.928 175.662 176.300 0.482 0.000 1.092 189 M CA -0.488 55.041 55.300 0.382 0.000 0.961 189 M CB 1.828 34.696 32.600 0.447 0.000 1.672 189 M HN 0.869 nan 8.290 nan 0.000 0.438 190 T N 0.067 114.835 114.554 0.357 0.000 2.885 190 T HA 0.485 4.833 4.350 -0.003 0.000 0.285 190 T C -0.959 173.670 174.700 -0.119 0.000 1.019 190 T CA -0.714 61.508 62.100 0.204 0.000 1.010 190 T CB 1.539 70.573 68.868 0.276 0.000 1.022 190 T HN 0.765 nan 8.240 nan 0.000 0.466 191 H N 1.456 120.190 119.070 -0.559 0.000 2.589 191 H HA 0.368 4.922 4.556 -0.003 0.000 0.351 191 H C -1.323 173.552 175.328 -0.754 0.000 1.074 191 H CA -0.582 54.992 56.048 -0.789 0.000 1.203 191 H CB 1.354 30.263 29.762 -1.423 0.000 1.558 191 H HN 0.749 nan 8.280 nan 0.000 0.522 192 H N 2.739 121.303 119.070 -0.844 0.000 2.840 192 H HA 0.281 4.835 4.556 -0.003 0.000 0.340 192 H C -0.760 174.173 175.328 -0.659 0.000 1.004 192 H CA -0.539 55.163 56.048 -0.576 0.000 1.288 192 H CB 1.809 31.374 29.762 -0.329 0.000 1.607 192 H HN 0.708 nan 8.280 nan 0.000 0.522 193 A N 3.306 125.908 122.820 -0.363 0.000 2.350 193 A HA 0.289 4.607 4.320 -0.003 0.000 0.293 193 A C 1.483 178.967 177.584 -0.167 0.000 1.231 193 A CA -0.334 51.555 52.037 -0.247 0.000 0.883 193 A CB -0.142 18.797 19.000 -0.102 0.000 1.133 193 A HN 0.584 nan 8.150 nan 0.000 0.533 194 V N 1.418 121.215 119.914 -0.195 0.000 2.649 194 V HA 0.134 4.252 4.120 -0.003 0.000 0.248 194 V C 0.867 176.864 176.094 -0.163 0.000 1.054 194 V CA 1.583 63.782 62.300 -0.169 0.000 1.073 194 V CB -1.347 30.368 31.823 -0.181 0.000 0.699 194 V HN 1.107 nan 8.190 nan 0.000 0.463 195 S N 0.171 115.747 115.700 -0.206 0.000 2.776 195 S HA 0.311 4.780 4.470 -0.003 0.000 0.292 195 S C 0.362 174.858 174.600 -0.173 0.000 1.187 195 S CA 0.067 58.138 58.200 -0.215 0.000 0.834 195 S CB 1.238 64.213 63.200 -0.376 0.000 1.199 195 S HN 0.451 nan 8.310 nan 0.000 0.514 196 D N 0.154 120.499 120.400 -0.090 0.000 2.348 196 D HA -0.123 4.515 4.640 -0.003 0.000 0.216 196 D C 1.099 177.436 176.300 0.063 0.000 0.970 196 D CA 1.224 55.234 54.000 0.017 0.000 0.889 196 D CB -0.514 40.335 40.800 0.082 0.000 0.912 196 D HN 0.858 nan 8.370 nan 0.000 0.524 197 H N -1.537 117.526 119.070 -0.012 0.000 3.440 197 H HA 0.417 4.971 4.556 -0.003 0.000 0.259 197 H C -0.167 175.148 175.328 -0.020 0.000 1.120 197 H CA -0.367 55.676 56.048 -0.009 0.000 1.191 197 H CB 0.715 30.472 29.762 -0.007 0.000 1.537 197 H HN 0.017 nan 8.280 nan 0.000 0.547 198 E N 0.815 120.802 120.200 -0.354 0.000 2.312 198 E HA 0.761 5.109 4.350 -0.003 0.000 0.267 198 E C -1.218 175.249 176.600 -0.221 0.000 0.894 198 E CA -1.078 55.172 56.400 -0.250 0.000 0.773 198 E CB 2.932 32.452 29.700 -0.301 0.000 1.241 198 E HN 0.388 nan 8.360 nan 0.000 0.432 199 A N 1.034 123.725 122.820 -0.214 0.000 2.587 199 A HA 0.689 5.007 4.320 -0.003 0.000 0.293 199 A C -1.099 176.279 177.584 -0.343 0.000 1.087 199 A CA -0.662 51.205 52.037 -0.283 0.000 0.692 199 A CB 2.048 20.921 19.000 -0.212 0.000 1.291 199 A HN 0.418 nan 8.150 nan 0.000 0.407 200 T N 1.714 116.021 114.554 -0.410 0.000 2.792 200 T HA 0.575 4.923 4.350 -0.003 0.000 0.280 200 T C -0.632 173.828 174.700 -0.401 0.000 0.990 200 T CA -0.109 61.766 62.100 -0.375 0.000 0.960 200 T CB 0.516 69.216 68.868 -0.281 0.000 0.939 200 T HN 0.438 nan 8.240 nan 0.000 0.439 201 L N 3.365 124.342 121.223 -0.411 0.000 2.296 201 L HA 0.589 4.927 4.340 -0.003 0.000 0.286 201 L C 0.433 177.234 176.870 -0.114 0.000 1.023 201 L CA -0.714 53.953 54.840 -0.288 0.000 0.812 201 L CB 1.387 43.257 42.059 -0.316 0.000 1.223 201 L HN 0.352 nan 8.230 nan 0.000 0.421 202 R N 2.437 122.962 120.500 0.042 0.000 2.437 202 R HA 0.417 4.755 4.340 -0.003 0.000 0.310 202 R C -1.284 175.127 176.300 0.185 0.000 0.955 202 R CA -0.479 55.654 56.100 0.055 0.000 0.851 202 R CB 1.607 31.768 30.300 -0.233 0.000 1.161 202 R HN 0.673 nan 8.270 nan 0.000 0.446 203 c N 6.728 125.473 118.600 0.241 0.000 2.223 203 c HA 0.471 5.040 4.570 -0.003 0.000 0.324 203 c C -0.718 173.352 174.090 -0.033 0.000 1.196 203 c CA -0.775 55.604 56.329 0.083 0.000 1.628 203 c CB -0.819 41.596 42.510 -0.158 0.000 2.229 203 c HN 0.849 nan 8.230 nan 0.000 0.486 204 W N 4.399 125.663 121.300 -0.059 0.000 2.376 204 W HA 0.563 5.221 4.660 -0.003 0.000 0.322 204 W C 0.193 176.722 176.519 0.017 0.000 1.160 204 W CA -0.306 57.013 57.345 -0.043 0.000 1.218 204 W CB 1.168 30.398 29.460 -0.384 0.000 1.205 204 W HN 0.865 nan 8.180 nan 0.000 0.559 205 A N 4.864 127.921 122.820 0.396 0.000 2.340 205 A HA 0.806 5.125 4.320 -0.003 0.000 0.297 205 A C -1.393 176.553 177.584 0.603 0.000 1.195 205 A CA -0.588 51.653 52.037 0.340 0.000 0.769 205 A CB 0.432 19.479 19.000 0.077 0.000 1.163 205 A HN 0.664 nan 8.150 nan 0.000 0.472 206 L N 1.345 122.873 121.223 0.508 0.000 2.370 206 L HA 0.648 4.987 4.340 -0.003 0.000 0.266 206 L C 0.863 177.923 176.870 0.317 0.000 1.002 206 L CA -0.829 54.256 54.840 0.408 0.000 0.818 206 L CB 2.026 44.267 42.059 0.305 0.000 1.325 206 L HN 0.920 nan 8.230 nan 0.000 0.418 207 S N 1.865 117.645 115.700 0.133 0.000 3.711 207 S HA -0.208 4.260 4.470 -0.003 0.000 0.374 207 S C -0.486 174.200 174.600 0.144 0.000 0.969 207 S CA 0.626 58.864 58.200 0.064 0.000 1.198 207 S CB -1.241 62.005 63.200 0.076 0.000 0.903 207 S HN 0.513 nan 8.310 nan 0.000 0.493 208 F N -0.003 120.031 119.950 0.139 0.000 2.538 208 F HA 0.841 5.367 4.527 -0.003 0.000 0.325 208 F C -0.724 175.308 175.800 0.387 0.000 1.066 208 F CA -1.523 56.543 58.000 0.111 0.000 0.946 208 F CB 0.845 39.730 39.000 -0.192 0.000 1.199 208 F HN 0.157 nan 8.300 nan 0.000 0.473 209 Y N 2.885 123.479 120.300 0.491 0.000 2.441 209 Y HA 0.591 5.140 4.550 -0.003 0.000 0.334 209 Y C -2.959 173.259 175.900 0.531 0.000 1.061 209 Y CA -2.342 56.058 58.100 0.501 0.000 1.032 209 Y CB 2.591 41.248 38.460 0.327 0.000 1.266 209 Y HN 0.476 nan 8.280 nan 0.000 0.441 210 P HA 0.293 nan 4.420 nan 0.000 0.289 210 P C -0.208 177.115 177.300 0.038 0.000 1.299 210 P CA 0.117 62.912 63.100 -0.508 0.000 0.766 210 P CB 0.831 32.195 31.700 -0.560 0.000 1.226 211 A N -1.238 121.381 122.820 -0.336 0.000 2.121 211 A HA -0.111 4.207 4.320 -0.003 0.000 0.218 211 A C 1.064 178.635 177.584 -0.021 0.000 1.154 211 A CA 0.813 52.602 52.037 -0.413 0.000 0.679 211 A CB -1.131 17.155 19.000 -1.190 0.000 0.795 211 A HN 0.614 nan 8.150 nan 0.000 0.458 212 E N 0.122 120.269 120.200 -0.088 0.000 2.220 212 E HA 0.424 4.772 4.350 -0.003 0.000 0.272 212 E C -0.926 175.642 176.600 -0.052 0.000 1.099 212 E CA -0.021 56.324 56.400 -0.092 0.000 0.907 212 E CB 0.092 29.702 29.700 -0.150 0.000 1.022 212 E HN 0.483 nan 8.360 nan 0.000 0.428 213 I N 2.894 123.430 120.570 -0.057 0.000 2.913 213 I HA 0.282 4.450 4.170 -0.003 0.000 0.302 213 I C -1.303 174.750 176.117 -0.106 0.000 1.246 213 I CA -0.467 60.771 61.300 -0.103 0.000 1.010 213 I CB 2.601 40.407 38.000 -0.324 0.000 1.259 213 I HN 0.334 nan 8.210 nan 0.000 0.434 214 T N 6.909 121.399 114.554 -0.106 0.000 2.815 214 T HA 0.552 4.900 4.350 -0.003 0.000 0.289 214 T C -0.724 173.919 174.700 -0.095 0.000 1.000 214 T CA -0.357 61.691 62.100 -0.086 0.000 0.958 214 T CB 0.834 69.662 68.868 -0.066 0.000 0.944 214 T HN 0.263 nan 8.240 nan 0.000 0.442 215 L N 4.293 125.460 121.223 -0.093 0.000 2.319 215 L HA 0.639 4.978 4.340 -0.003 0.000 0.281 215 L C 0.277 177.098 176.870 -0.082 0.000 1.005 215 L CA -0.742 54.029 54.840 -0.114 0.000 0.828 215 L CB 1.490 43.477 42.059 -0.120 0.000 1.227 215 L HN 0.722 nan 8.230 nan 0.000 0.415 216 T N -2.235 112.261 114.554 -0.096 0.000 2.900 216 T HA 0.551 4.899 4.350 -0.003 0.000 0.295 216 T C -1.096 173.580 174.700 -0.040 0.000 1.044 216 T CA -0.735 61.359 62.100 -0.010 0.000 0.995 216 T CB 1.398 70.278 68.868 0.020 0.000 1.072 216 T HN 0.308 nan 8.240 nan 0.000 0.473 217 W N 1.068 122.444 121.300 0.128 0.000 2.496 217 W HA 0.584 5.242 4.660 -0.003 0.000 0.327 217 W C 0.294 176.922 176.519 0.182 0.000 1.086 217 W CA -0.542 56.911 57.345 0.179 0.000 1.222 217 W CB 1.564 31.128 29.460 0.174 0.000 1.304 217 W HN 0.582 nan 8.180 nan 0.000 0.547 218 Q N 2.540 122.641 119.800 0.501 0.000 2.337 218 Q HA 0.398 4.736 4.340 -0.003 0.000 0.270 218 Q C -0.745 175.368 176.000 0.189 0.000 1.043 218 Q CA -1.181 54.798 55.803 0.293 0.000 0.794 218 Q CB 2.827 31.718 28.738 0.256 0.000 1.281 218 Q HN 0.362 nan 8.270 nan 0.000 0.446 219 R N 2.749 123.247 120.500 -0.004 0.000 2.275 219 R HA 0.120 4.459 4.340 -0.003 0.000 0.326 219 R C -0.989 175.225 176.300 -0.143 0.000 0.973 219 R CA -0.033 55.900 56.100 -0.278 0.000 0.854 219 R CB 0.414 30.422 30.300 -0.485 0.000 1.156 219 R HN 0.693 nan 8.270 nan 0.000 0.487 220 D N 3.578 123.918 120.400 -0.100 0.000 2.723 220 D HA -0.184 4.454 4.640 -0.003 0.000 0.236 220 D C 0.658 176.952 176.300 -0.010 0.000 1.138 220 D CA 1.611 55.585 54.000 -0.042 0.000 0.676 220 D CB -1.002 39.764 40.800 -0.057 0.000 1.069 220 D HN 1.074 nan 8.370 nan 0.000 0.430 221 G N -0.791 108.020 108.800 0.017 0.000 2.179 221 G HA2 -0.307 3.651 3.960 -0.003 0.000 0.260 221 G HA3 -0.307 3.651 3.960 -0.003 0.000 0.260 221 G C -0.035 174.863 174.900 -0.004 0.000 0.977 221 G CA 0.428 45.537 45.100 0.014 0.000 0.641 221 G HN 0.395 nan 8.290 nan 0.000 0.533 222 E N 1.107 121.306 120.200 -0.002 0.000 2.183 222 E HA 0.338 4.686 4.350 -0.003 0.000 0.271 222 E C -0.737 175.876 176.600 0.021 0.000 0.919 222 E CA -0.784 55.615 56.400 -0.001 0.000 0.781 222 E CB 1.133 30.828 29.700 -0.008 0.000 1.140 222 E HN 0.224 nan 8.360 nan 0.000 0.402 223 D N 2.285 122.697 120.400 0.019 0.000 2.412 223 D HA -0.027 4.611 4.640 -0.003 0.000 0.257 223 D C -0.067 176.280 176.300 0.078 0.000 1.217 223 D CA 0.485 54.512 54.000 0.045 0.000 0.897 223 D CB 0.556 41.369 40.800 0.021 0.000 1.132 223 D HN 0.177 nan 8.370 nan 0.000 0.493 224 Q N 1.578 121.463 119.800 0.143 0.000 2.430 224 Q HA 0.244 4.582 4.340 -0.003 0.000 0.245 224 Q C 0.048 176.152 176.000 0.173 0.000 1.021 224 Q CA -0.099 55.806 55.803 0.169 0.000 0.867 224 Q CB 0.722 29.616 28.738 0.259 0.000 1.210 224 Q HN 0.273 nan 8.270 nan 0.000 0.487 225 T N 1.866 116.486 114.554 0.110 0.000 2.964 225 T HA 0.015 4.363 4.350 -0.003 0.000 0.250 225 T C 1.132 175.870 174.700 0.063 0.000 0.982 225 T CA -0.002 62.152 62.100 0.091 0.000 0.959 225 T CB 0.191 69.096 68.868 0.061 0.000 1.141 225 T HN 0.532 nan 8.240 nan 0.000 0.494 226 Q N 1.006 120.837 119.800 0.053 0.000 2.230 226 Q HA -0.051 4.287 4.340 -0.003 0.000 0.202 226 Q C 0.682 176.699 176.000 0.027 0.000 0.963 226 Q CA 1.160 56.984 55.803 0.034 0.000 0.866 226 Q CB 0.135 28.891 28.738 0.030 0.000 0.931 226 Q HN 0.281 nan 8.270 nan 0.000 0.452 227 D N -0.017 120.402 120.400 0.033 0.000 2.643 227 D HA 0.104 4.742 4.640 -0.003 0.000 0.244 227 D C -1.197 175.091 176.300 -0.021 0.000 1.257 227 D CA -0.005 53.997 54.000 0.003 0.000 0.831 227 D CB 0.439 41.241 40.800 0.003 0.000 1.043 227 D HN -0.042 nan 8.370 nan 0.000 0.488 228 T N -0.112 114.452 114.554 0.016 0.000 2.823 228 T HA 0.330 4.678 4.350 -0.003 0.000 0.279 228 T C -0.461 174.262 174.700 0.038 0.000 0.998 228 T CA -0.746 61.377 62.100 0.038 0.000 0.994 228 T CB 2.211 71.163 68.868 0.139 0.000 0.960 228 T HN 0.019 nan 8.240 nan 0.000 0.448 229 E N 2.276 122.512 120.200 0.059 0.000 2.151 229 E HA 0.560 4.908 4.350 -0.003 0.000 0.275 229 E C -1.586 175.021 176.600 0.012 0.000 0.936 229 E CA -0.780 55.653 56.400 0.055 0.000 0.777 229 E CB 0.969 30.743 29.700 0.123 0.000 1.108 229 E HN 0.363 nan 8.360 nan 0.000 0.401 230 L N 5.788 126.934 121.223 -0.128 0.000 2.409 230 L HA 0.382 4.720 4.340 -0.003 0.000 0.272 230 L C -1.051 175.573 176.870 -0.410 0.000 0.980 230 L CA -0.808 53.875 54.840 -0.262 0.000 0.826 230 L CB 1.771 43.754 42.059 -0.127 0.000 1.268 230 L HN 0.396 nan 8.230 nan 0.000 0.407 231 V N 1.041 120.530 119.914 -0.708 0.000 2.863 231 V HA 0.607 4.726 4.120 -0.003 0.000 0.307 231 V C 0.209 176.089 176.094 -0.356 0.000 1.061 231 V CA -0.865 61.071 62.300 -0.607 0.000 1.024 231 V CB 1.369 32.637 31.823 -0.926 0.000 1.049 231 V HN 0.828 nan 8.190 nan 0.000 0.471 232 E N 1.490 121.552 120.200 -0.230 0.000 2.413 232 E HA 0.206 4.554 4.350 -0.003 0.000 0.263 232 E C 0.023 176.564 176.600 -0.099 0.000 1.015 232 E CA 0.160 56.477 56.400 -0.139 0.000 0.916 232 E CB 0.505 30.145 29.700 -0.099 0.000 0.947 232 E HN 0.905 nan 8.360 nan 0.000 0.440 233 T N 5.609 120.132 114.554 -0.051 0.000 2.817 233 T HA 0.143 4.492 4.350 -0.003 0.000 0.295 233 T C -0.027 174.723 174.700 0.083 0.000 0.958 233 T CA -0.044 62.077 62.100 0.035 0.000 1.157 233 T CB -0.075 68.809 68.868 0.027 0.000 0.898 233 T HN 0.396 nan 8.240 nan 0.000 0.536 234 R N 3.460 124.049 120.500 0.149 0.000 2.589 234 R HA 0.596 4.934 4.340 -0.003 0.000 0.293 234 R C -3.117 173.328 176.300 0.241 0.000 0.963 234 R CA -2.477 53.723 56.100 0.167 0.000 0.905 234 R CB 1.066 31.433 30.300 0.110 0.000 1.144 234 R HN 0.263 nan 8.270 nan 0.000 0.459 235 P HA 0.096 nan 4.420 nan 0.000 0.278 235 P C -0.223 177.000 177.300 -0.128 0.000 1.238 235 P CA -0.256 62.771 63.100 -0.121 0.000 0.794 235 P CB 1.611 33.242 31.700 -0.116 0.000 0.955 236 A N 2.253 124.933 122.820 -0.234 0.000 1.935 236 A HA 0.351 4.670 4.320 -0.003 0.000 0.214 236 A C 1.583 179.099 177.584 -0.113 0.000 1.178 236 A CA 1.508 53.468 52.037 -0.130 0.000 0.640 236 A CB -1.150 17.770 19.000 -0.134 0.000 0.825 236 A HN 0.688 nan 8.150 nan 0.000 0.447 237 G N -0.446 108.259 108.800 -0.160 0.000 2.205 237 G HA2 -0.171 3.787 3.960 -0.003 0.000 0.180 237 G HA3 -0.171 3.787 3.960 -0.003 0.000 0.180 237 G C 0.185 175.018 174.900 -0.113 0.000 1.004 237 G CA 0.722 45.754 45.100 -0.113 0.000 0.670 237 G HN 0.744 nan 8.290 nan 0.000 0.496 238 D N -0.423 119.892 120.400 -0.141 0.000 2.513 238 D HA 0.448 5.086 4.640 -0.003 0.000 0.222 238 D C 1.596 177.806 176.300 -0.150 0.000 1.210 238 D CA 0.666 54.595 54.000 -0.117 0.000 0.825 238 D CB -0.036 40.711 40.800 -0.088 0.000 1.037 238 D HN 1.504 nan 8.370 nan 0.000 0.506 239 G N 0.609 109.274 108.800 -0.224 0.000 2.339 239 G HA2 -0.238 3.720 3.960 -0.003 0.000 0.209 239 G HA3 -0.238 3.720 3.960 -0.003 0.000 0.209 239 G C 0.571 175.261 174.900 -0.351 0.000 1.015 239 G CA 0.147 45.094 45.100 -0.256 0.000 0.635 239 G HN 0.697 nan 8.290 nan 0.000 0.499 240 T N -0.415 113.950 114.554 -0.314 0.000 2.849 240 T HA 0.715 5.064 4.350 -0.003 0.000 0.284 240 T C -0.060 174.277 174.700 -0.605 0.000 1.004 240 T CA -0.252 61.696 62.100 -0.253 0.000 1.021 240 T CB 1.767 70.567 68.868 -0.114 0.000 1.013 240 T HN 0.361 nan 8.240 nan 0.000 0.527 241 F N -0.305 119.394 119.950 -0.418 0.000 2.598 241 F HA 0.584 5.109 4.527 -0.003 0.000 0.327 241 F C 0.458 175.749 175.800 -0.847 0.000 1.057 241 F CA -1.068 56.577 58.000 -0.593 0.000 0.957 241 F CB 2.326 40.976 39.000 -0.584 0.000 1.278 241 F HN 0.524 nan 8.300 nan 0.000 0.484 242 Q N 1.205 120.929 119.800 -0.127 0.000 2.389 242 Q HA 0.619 4.957 4.340 -0.003 0.000 0.277 242 Q C -1.414 174.798 176.000 0.353 0.000 1.082 242 Q CA -1.234 54.679 55.803 0.184 0.000 0.810 242 Q CB 3.688 32.581 28.738 0.258 0.000 1.374 242 Q HN 0.525 nan 8.270 nan 0.000 0.422 243 K N 1.718 122.401 120.400 0.472 0.000 2.578 243 K HA 0.474 4.793 4.320 -0.003 0.000 0.269 243 K C -1.981 174.693 176.600 0.123 0.000 0.941 243 K CA -0.614 55.799 56.287 0.209 0.000 0.847 243 K CB 1.850 34.484 32.500 0.223 0.000 1.397 243 K HN 0.737 nan 8.250 nan 0.000 0.422 244 W N 1.007 122.190 121.300 -0.195 0.000 3.029 244 W HA 0.837 5.495 4.660 -0.003 0.000 0.339 244 W C -1.891 174.494 176.519 -0.222 0.000 1.198 244 W CA -1.083 56.018 57.345 -0.407 0.000 1.148 244 W CB 1.325 30.121 29.460 -1.107 0.000 1.451 244 W HN 0.677 nan 8.180 nan 0.000 0.564 245 A N 1.239 124.257 122.820 0.330 0.000 2.422 245 A HA 0.891 5.209 4.320 -0.003 0.000 0.302 245 A C -1.444 176.589 177.584 0.748 0.000 1.041 245 A CA -0.508 51.792 52.037 0.439 0.000 0.708 245 A CB 1.390 20.558 19.000 0.279 0.000 1.257 245 A HN 1.354 nan 8.150 nan 0.000 0.414 246 A N 0.933 124.092 122.820 0.565 0.000 2.435 246 A HA 0.864 5.182 4.320 -0.003 0.000 0.304 246 A C -0.573 176.878 177.584 -0.222 0.000 1.064 246 A CA -0.194 51.943 52.037 0.166 0.000 0.727 246 A CB 1.520 20.575 19.000 0.090 0.000 1.284 246 A HN 2.200 nan 8.150 nan 0.000 0.415 247 V N -0.668 118.861 119.914 -0.642 0.000 2.876 247 V HA 0.757 4.876 4.120 -0.003 0.000 0.312 247 V C -0.422 175.347 176.094 -0.542 0.000 1.085 247 V CA -0.907 61.007 62.300 -0.643 0.000 0.945 247 V CB 1.323 32.574 31.823 -0.953 0.000 1.017 247 V HN 0.696 nan 8.190 nan 0.000 0.428 248 V N 3.938 123.630 119.914 -0.371 0.000 2.427 248 V HA 0.392 4.511 4.120 -0.003 0.000 0.268 248 V C 0.125 175.999 176.094 -0.367 0.000 1.046 248 V CA -0.077 62.037 62.300 -0.310 0.000 0.970 248 V CB 0.996 32.709 31.823 -0.184 0.000 1.001 248 V HN 0.721 nan 8.190 nan 0.000 0.476 249 V N 7.935 127.603 119.914 -0.410 0.000 2.448 249 V HA 0.392 4.511 4.120 -0.003 0.000 0.295 249 V C -2.343 173.643 176.094 -0.180 0.000 1.025 249 V CA -2.222 59.822 62.300 -0.426 0.000 0.859 249 V CB 2.118 33.555 31.823 -0.644 0.000 0.988 249 V HN 0.684 nan 8.190 nan 0.000 0.431 250 P HA 0.082 nan 4.420 nan 0.000 0.265 250 P C -0.030 177.286 177.300 0.026 0.000 1.193 250 P CA 0.030 63.141 63.100 0.019 0.000 0.765 250 P CB 0.316 32.062 31.700 0.076 0.000 0.823 251 S N 2.214 117.932 115.700 0.031 0.000 2.546 251 S HA 0.326 4.795 4.470 -0.003 0.000 0.290 251 S C 1.414 176.052 174.600 0.064 0.000 1.290 251 S CA 0.384 58.611 58.200 0.045 0.000 1.069 251 S CB -0.512 62.715 63.200 0.046 0.000 0.846 251 S HN 0.971 nan 8.310 nan 0.000 0.495 252 G N 2.844 111.686 108.800 0.070 0.000 2.258 252 G HA2 -0.253 3.705 3.960 -0.003 0.000 0.233 252 G HA3 -0.253 3.705 3.960 -0.003 0.000 0.233 252 G C 0.352 175.311 174.900 0.099 0.000 1.006 252 G CA 0.214 45.361 45.100 0.078 0.000 0.620 252 G HN 0.726 nan 8.290 nan 0.000 0.511 253 Q N 0.204 120.073 119.800 0.116 0.000 2.237 253 Q HA 0.378 4.717 4.340 -0.003 0.000 0.252 253 Q C 1.358 177.504 176.000 0.243 0.000 0.877 253 Q CA -0.039 55.865 55.803 0.169 0.000 1.011 253 Q CB 0.351 29.202 28.738 0.188 0.000 1.118 253 Q HN 0.578 nan 8.270 nan 0.000 0.458 254 E N 0.631 120.944 120.200 0.188 0.000 2.152 254 E HA -0.157 4.191 4.350 -0.003 0.000 0.192 254 E C 1.296 178.096 176.600 0.332 0.000 0.983 254 E CA 1.014 57.537 56.400 0.204 0.000 0.818 254 E CB 0.215 29.994 29.700 0.131 0.000 0.758 254 E HN 0.345 nan 8.360 nan 0.000 0.467 255 Q N -0.132 119.837 119.800 0.281 0.000 2.435 255 Q HA 0.064 4.402 4.340 -0.003 0.000 0.207 255 Q C 1.560 177.683 176.000 0.204 0.000 0.956 255 Q CA 0.324 56.270 55.803 0.237 0.000 0.917 255 Q CB 0.199 29.031 28.738 0.155 0.000 0.997 255 Q HN 0.166 nan 8.270 nan 0.000 0.497 256 R N -0.694 119.932 120.500 0.211 0.000 2.275 256 R HA 0.024 4.362 4.340 -0.003 0.000 0.199 256 R C -0.149 176.168 176.300 0.029 0.000 0.989 256 R CA 0.376 56.528 56.100 0.086 0.000 1.016 256 R CB 0.330 30.634 30.300 0.007 0.000 0.918 256 R HN 0.128 nan 8.270 nan 0.000 0.473 257 Y N 0.456 120.860 120.300 0.173 0.000 2.334 257 Y HA 0.220 4.768 4.550 -0.003 0.000 0.328 257 Y C 0.512 176.628 175.900 0.359 0.000 1.130 257 Y CA -0.474 57.784 58.100 0.264 0.000 1.163 257 Y CB 1.822 40.404 38.460 0.202 0.000 1.207 257 Y HN -0.127 nan 8.280 nan 0.000 0.471 258 T N -0.872 113.999 114.554 0.527 0.000 2.916 258 T HA 0.427 4.776 4.350 -0.003 0.000 0.298 258 T C -1.070 173.612 174.700 -0.029 0.000 1.031 258 T CA -0.856 61.379 62.100 0.225 0.000 0.993 258 T CB 0.969 69.869 68.868 0.054 0.000 1.045 258 T HN 0.771 nan 8.240 nan 0.000 0.454 259 c N 3.784 122.080 118.600 -0.508 0.000 2.365 259 c HA 0.622 5.191 4.570 -0.003 0.000 0.351 259 c C -0.461 173.234 174.090 -0.659 0.000 1.240 259 c CA -0.288 55.517 56.329 -0.873 0.000 2.062 259 c CB -0.562 41.276 42.510 -1.120 0.000 2.387 259 c HN 0.991 nan 8.230 nan 0.000 0.537 260 H N 4.209 123.090 119.070 -0.314 0.000 2.658 260 H HA 0.466 5.020 4.556 -0.003 0.000 0.337 260 H C -0.900 174.326 175.328 -0.170 0.000 1.009 260 H CA -0.280 55.662 56.048 -0.175 0.000 1.231 260 H CB 1.785 31.481 29.762 -0.110 0.000 1.508 260 H HN 0.509 nan 8.280 nan 0.000 0.517 261 V N 4.110 123.995 119.914 -0.048 0.000 2.417 261 V HA 0.238 4.356 4.120 -0.003 0.000 0.291 261 V C -0.105 175.969 176.094 -0.032 0.000 1.024 261 V CA -0.735 61.521 62.300 -0.074 0.000 0.861 261 V CB 1.851 33.613 31.823 -0.101 0.000 0.985 261 V HN 0.706 nan 8.190 nan 0.000 0.436 262 Q N 3.121 122.896 119.800 -0.041 0.000 2.325 262 Q HA 0.642 4.981 4.340 -0.003 0.000 0.270 262 Q C -1.271 174.735 176.000 0.009 0.000 1.020 262 Q CA -0.585 55.207 55.803 -0.017 0.000 0.785 262 Q CB 2.539 31.257 28.738 -0.034 0.000 1.259 262 Q HN 0.859 nan 8.270 nan 0.000 0.452 263 H N 0.117 119.134 119.070 -0.089 0.000 3.012 263 H HA 0.176 4.730 4.556 -0.003 0.000 0.367 263 H C -0.086 175.218 175.328 -0.039 0.000 1.211 263 H CA -0.389 55.607 56.048 -0.087 0.000 1.139 263 H CB 1.651 31.352 29.762 -0.101 0.000 1.838 263 H HN 0.614 nan 8.280 nan 0.000 0.550 264 E N 1.927 121.848 120.200 -0.465 0.000 2.106 264 E HA -0.020 4.329 4.350 -0.003 0.000 0.192 264 E C 1.050 177.631 176.600 -0.032 0.000 0.984 264 E CA 0.971 57.234 56.400 -0.229 0.000 0.806 264 E CB 0.140 29.671 29.700 -0.283 0.000 0.750 264 E HN 0.670 nan 8.360 nan 0.000 0.458 265 G N 0.930 109.814 108.800 0.140 0.000 3.496 265 G HA2 0.249 4.207 3.960 -0.003 0.000 0.273 265 G HA3 0.249 4.207 3.960 -0.003 0.000 0.273 265 G C -0.356 174.669 174.900 0.210 0.000 1.279 265 G CA -0.223 45.019 45.100 0.237 0.000 1.041 265 G HN -0.049 nan 8.290 nan 0.000 0.539 266 L N 0.291 121.606 121.223 0.153 0.000 2.406 266 L HA 0.499 4.837 4.340 -0.003 0.000 0.270 266 L C -1.615 175.292 176.870 0.061 0.000 0.982 266 L CA -1.806 53.097 54.840 0.105 0.000 0.843 266 L CB 2.450 44.576 42.059 0.111 0.000 1.225 266 L HN -0.102 nan 8.230 nan 0.000 0.412 267 P HA -0.078 nan 4.420 nan 0.000 0.215 267 P C -0.693 176.622 177.300 0.025 0.000 1.153 267 P CA 1.326 64.445 63.100 0.033 0.000 0.853 267 P CB 0.213 31.932 31.700 0.031 0.000 0.788 268 K N -1.177 119.239 120.400 0.027 0.000 2.422 268 K HA 0.396 4.714 4.320 -0.003 0.000 0.251 268 K C -2.798 173.817 176.600 0.026 0.000 0.933 268 K CA -2.356 53.944 56.287 0.023 0.000 0.798 268 K CB 1.783 34.295 32.500 0.021 0.000 1.238 268 K HN -0.226 nan 8.250 nan 0.000 0.428 269 P HA 0.022 nan 4.420 nan 0.000 0.262 269 P C -0.744 176.577 177.300 0.036 0.000 1.199 269 P CA 0.078 63.197 63.100 0.032 0.000 0.763 269 P CB 0.363 32.086 31.700 0.039 0.000 0.790 270 L N 3.203 124.433 121.223 0.012 0.000 2.380 270 L HA 0.245 4.583 4.340 -0.003 0.000 0.273 270 L C 0.686 177.518 176.870 -0.064 0.000 1.138 270 L CA 0.243 55.074 54.840 -0.015 0.000 0.832 270 L CB 0.455 42.499 42.059 -0.024 0.000 1.124 270 L HN 0.313 nan 8.230 nan 0.000 0.454 271 T N 4.613 119.110 114.554 -0.094 0.000 2.779 271 T HA 0.605 4.953 4.350 -0.003 0.000 0.280 271 T C -0.285 174.308 174.700 -0.178 0.000 0.987 271 T CA -0.443 61.514 62.100 -0.238 0.000 0.966 271 T CB 1.041 69.814 68.868 -0.158 0.000 0.933 271 T HN 0.259 nan 8.240 nan 0.000 0.442 272 L N 3.198 124.281 121.223 -0.234 0.000 2.346 272 L HA 0.693 5.032 4.340 -0.003 0.000 0.276 272 L C 0.136 176.986 176.870 -0.032 0.000 1.006 272 L CA -0.808 53.970 54.840 -0.103 0.000 0.817 272 L CB 1.966 43.971 42.059 -0.089 0.000 1.272 272 L HN 0.386 nan 8.230 nan 0.000 0.421 273 R N 2.316 122.855 120.500 0.065 0.000 2.673 273 R HA 0.263 4.602 4.340 -0.003 0.000 0.281 273 R C -1.429 175.005 176.300 0.223 0.000 0.991 273 R CA -0.657 55.540 56.100 0.163 0.000 0.896 273 R CB 2.155 32.518 30.300 0.105 0.000 1.201 273 R HN 0.698 nan 8.270 nan 0.000 0.457 274 W N 5.790 127.163 121.300 0.122 0.000 2.253 274 W HA 0.101 4.760 4.660 -0.003 0.000 0.322 274 W C -0.715 175.827 176.519 0.039 0.000 1.342 274 W CA 0.456 57.852 57.345 0.085 0.000 1.218 274 W CB 0.688 30.199 29.460 0.086 0.000 1.205 274 W HN 0.763 nan 8.180 nan 0.000 0.551 275 E N 0.000 119.718 120.200 -0.803 0.000 2.725 275 E HA 0.000 4.348 4.350 -0.003 0.000 0.291 275 E CA 0.000 56.009 56.400 -0.652 0.000 0.976 275 E CB 0.000 29.512 29.700 -0.313 0.000 0.812 275 E HN 0.000 nan 8.360 nan 0.000 0.440