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 1t22_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 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 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.804 174.900 -0.160 0.000 0.946 1 G CA 0.000 45.067 45.100 -0.055 0.000 0.502 2 S N 0.371 115.934 115.700 -0.227 0.000 2.617 2 S HA 0.767 5.237 4.470 0.000 0.000 0.269 2 S C -0.252 174.051 174.600 -0.496 0.000 1.292 2 S CA -0.258 57.826 58.200 -0.193 0.000 1.010 2 S CB 1.565 64.707 63.200 -0.096 0.000 0.944 2 S HN 0.302 nan 8.310 nan 0.000 0.536 3 H N -0.485 118.586 119.070 0.002 0.000 2.960 3 H HA 0.738 5.294 4.556 0.000 0.000 0.338 3 H C -0.638 174.683 175.328 -0.011 0.000 1.261 3 H CA -0.442 55.589 56.048 -0.029 0.000 1.136 3 H CB 1.775 31.455 29.762 -0.137 0.000 1.875 3 H HN 0.942 nan 8.280 nan 0.000 0.550 4 S N 0.470 116.273 115.700 0.171 0.000 2.588 4 S HA 0.570 5.040 4.470 0.000 0.000 0.269 4 S C -1.173 173.539 174.600 0.187 0.000 1.157 4 S CA -0.960 57.337 58.200 0.163 0.000 0.824 4 S CB 2.626 65.949 63.200 0.206 0.000 1.126 4 S HN 0.595 nan 8.310 nan 0.000 0.464 5 M N 1.563 121.290 119.600 0.212 0.000 2.327 5 M HA 0.647 5.127 4.480 0.000 0.000 0.298 5 M C -1.492 174.974 176.300 0.277 0.000 1.065 5 M CA -0.314 55.138 55.300 0.254 0.000 0.916 5 M CB 1.752 34.521 32.600 0.282 0.000 1.630 5 M HN 0.894 nan 8.290 nan 0.000 0.442 6 R N 2.984 123.629 120.500 0.241 0.000 2.698 6 R HA 0.534 4.874 4.340 0.000 0.000 0.275 6 R C -2.094 174.154 176.300 -0.087 0.000 1.001 6 R CA -0.713 55.479 56.100 0.153 0.000 0.896 6 R CB 2.422 32.845 30.300 0.205 0.000 1.218 6 R HN 0.661 nan 8.270 nan 0.000 0.462 7 Y N 1.205 121.365 120.300 -0.233 0.000 2.376 7 Y HA 0.475 5.025 4.550 0.000 0.000 0.340 7 Y C -0.731 174.696 175.900 -0.788 0.000 0.965 7 Y CA -0.641 57.178 58.100 -0.468 0.000 1.078 7 Y CB 1.625 39.687 38.460 -0.663 0.000 1.193 7 Y HN 0.376 nan 8.280 nan 0.000 0.452 8 F N 3.482 123.177 119.950 -0.425 0.000 2.482 8 F HA 0.597 5.124 4.527 0.000 0.000 0.331 8 F C -1.100 174.358 175.800 -0.571 0.000 1.115 8 F CA -1.171 56.653 58.000 -0.294 0.000 0.955 8 F CB 1.130 40.074 39.000 -0.092 0.000 1.136 8 F HN 0.214 nan 8.300 nan 0.000 0.452 9 F N 0.821 120.885 119.950 0.189 0.000 2.518 9 F HA 0.618 5.145 4.527 0.000 0.000 0.323 9 F C -0.142 175.782 175.800 0.206 0.000 1.129 9 F CA -0.790 57.314 58.000 0.174 0.000 0.920 9 F CB 2.346 41.578 39.000 0.386 0.000 1.160 9 F HN 0.236 nan 8.300 nan 0.000 0.440 10 T N 1.550 116.243 114.554 0.231 0.000 2.848 10 T HA 0.599 4.949 4.350 0.000 0.000 0.285 10 T C -0.813 174.052 174.700 0.275 0.000 0.995 10 T CA -0.837 61.378 62.100 0.191 0.000 0.970 10 T CB 1.770 70.684 68.868 0.077 0.000 0.976 10 T HN 0.449 nan 8.240 nan 0.000 0.441 11 S N 1.722 117.606 115.700 0.306 0.000 2.557 11 S HA 0.683 5.153 4.470 0.000 0.000 0.291 11 S C -0.841 173.875 174.600 0.194 0.000 1.116 11 S CA -0.629 57.790 58.200 0.366 0.000 0.992 11 S CB 1.356 64.856 63.200 0.501 0.000 1.028 11 S HN 0.514 nan 8.310 nan 0.000 0.484 12 V N 3.520 123.535 119.914 0.169 0.000 2.483 12 V HA 0.480 4.600 4.120 0.000 0.000 0.297 12 V C 0.268 176.429 176.094 0.111 0.000 1.027 12 V CA -0.911 61.453 62.300 0.106 0.000 0.855 12 V CB 1.741 33.603 31.823 0.065 0.000 0.995 12 V HN 0.973 nan 8.190 nan 0.000 0.424 13 S N 5.034 120.801 115.700 0.111 0.000 2.579 13 S HA 0.485 4.955 4.470 0.000 0.000 0.275 13 S C 0.042 174.685 174.600 0.071 0.000 1.345 13 S CA -0.509 57.755 58.200 0.108 0.000 1.031 13 S CB 0.661 63.945 63.200 0.140 0.000 0.892 13 S HN 0.707 nan 8.310 nan 0.000 0.529 14 R N 1.786 122.326 120.500 0.067 0.000 2.629 14 R HA 0.278 4.618 4.340 0.000 0.000 0.277 14 R C -1.888 174.438 176.300 0.044 0.000 1.637 14 R CA -1.702 54.426 56.100 0.047 0.000 1.663 14 R CB 1.087 31.415 30.300 0.047 0.000 1.228 14 R HN 0.604 nan 8.270 nan 0.000 0.632 15 P HA -0.211 nan 4.420 nan 0.000 0.216 15 P C 1.268 178.587 177.300 0.031 0.000 1.150 15 P CA 1.579 64.706 63.100 0.044 0.000 0.843 15 P CB 0.343 32.072 31.700 0.049 0.000 0.787 16 G N -0.507 108.308 108.800 0.024 0.000 2.432 16 G HA2 -0.182 3.778 3.960 0.000 0.000 0.219 16 G HA3 -0.182 3.778 3.960 0.000 0.000 0.219 16 G C 0.941 175.853 174.900 0.020 0.000 1.135 16 G CA 0.239 45.350 45.100 0.019 0.000 0.767 16 G HN 0.411 nan 8.290 nan 0.000 0.550 17 R N -2.275 118.239 120.500 0.024 0.000 3.513 17 R HA 0.454 4.795 4.340 0.000 0.000 0.243 17 R C 0.008 176.325 176.300 0.029 0.000 1.033 17 R CA 0.217 56.331 56.100 0.023 0.000 1.083 17 R CB -0.007 30.304 30.300 0.018 0.000 1.246 17 R HN 1.084 nan 8.270 nan 0.000 0.526 18 G N 2.347 111.164 108.800 0.029 0.000 2.681 18 G HA2 -0.222 3.738 3.960 0.000 0.000 0.220 18 G HA3 -0.222 3.738 3.960 0.000 0.000 0.220 18 G C -0.845 174.081 174.900 0.044 0.000 1.353 18 G CA -0.098 45.023 45.100 0.035 0.000 0.872 18 G HN 0.642 nan 8.290 nan 0.000 0.557 19 E N 0.703 120.934 120.200 0.053 0.000 2.254 19 E HA 0.507 4.857 4.350 0.000 0.000 0.261 19 E C -2.209 174.444 176.600 0.088 0.000 1.051 19 E CA -1.507 54.932 56.400 0.065 0.000 0.902 19 E CB 0.735 30.474 29.700 0.064 0.000 1.168 19 E HN 0.341 nan 8.360 nan 0.000 0.423 20 P HA 0.027 nan 4.420 nan 0.000 0.269 20 P C -0.820 176.588 177.300 0.181 0.000 1.215 20 P CA -0.132 63.054 63.100 0.144 0.000 0.780 20 P CB 0.478 32.283 31.700 0.174 0.000 0.898 21 R N 2.604 123.205 120.500 0.168 0.000 2.389 21 R HA 0.373 4.713 4.340 0.000 0.000 0.295 21 R C -1.470 175.002 176.300 0.286 0.000 1.075 21 R CA 0.077 56.283 56.100 0.176 0.000 1.005 21 R CB -0.724 29.640 30.300 0.106 0.000 0.987 21 R HN 0.365 nan 8.270 nan 0.000 0.452 22 F N 6.058 126.104 119.950 0.160 0.000 2.507 22 F HA 0.567 5.094 4.527 0.000 0.000 0.328 22 F C -1.278 174.669 175.800 0.244 0.000 1.136 22 F CA -1.088 57.049 58.000 0.228 0.000 0.930 22 F CB 1.033 40.191 39.000 0.264 0.000 1.166 22 F HN 0.449 nan 8.300 nan 0.000 0.436 23 I N 5.874 126.147 120.570 -0.495 0.000 2.478 23 I HA 0.656 4.826 4.170 0.000 0.000 0.287 23 I C -0.834 174.960 176.117 -0.540 0.000 1.042 23 I CA -0.776 60.285 61.300 -0.400 0.000 1.067 23 I CB 1.860 39.767 38.000 -0.156 0.000 1.233 23 I HN 0.755 nan 8.210 nan 0.000 0.431 24 A N 6.335 128.900 122.820 -0.425 0.000 2.355 24 A HA 0.922 5.242 4.320 0.000 0.000 0.317 24 A C -0.781 176.675 177.584 -0.214 0.000 1.094 24 A CA -0.595 51.226 52.037 -0.360 0.000 0.764 24 A CB 1.678 20.573 19.000 -0.176 0.000 1.230 24 A HN 0.600 nan 8.150 nan 0.000 0.448 25 V N -0.373 119.400 119.914 -0.235 0.000 2.841 25 V HA 0.957 5.077 4.120 0.000 0.000 0.310 25 V C 0.061 176.037 176.094 -0.197 0.000 1.090 25 V CA -0.124 62.057 62.300 -0.199 0.000 0.930 25 V CB 1.404 33.140 31.823 -0.144 0.000 1.014 25 V HN 1.442 nan 8.190 nan 0.000 0.425 26 G N 2.323 110.854 108.800 -0.448 0.000 2.416 26 G HA2 0.720 4.680 3.960 0.000 0.000 0.329 26 G HA3 0.720 4.680 3.960 0.000 0.000 0.329 26 G C -1.867 172.760 174.900 -0.456 0.000 1.173 26 G CA -0.667 44.022 45.100 -0.684 0.000 0.929 26 G HN 0.688 nan 8.290 nan 0.000 0.475 27 Y N 0.200 120.548 120.300 0.081 0.000 2.512 27 Y HA 0.541 5.091 4.550 0.000 0.000 0.348 27 Y C -0.192 175.946 175.900 0.396 0.000 0.990 27 Y CA -0.844 57.467 58.100 0.352 0.000 1.033 27 Y CB 2.942 41.568 38.460 0.275 0.000 1.259 27 Y HN 0.366 nan 8.280 nan 0.000 0.461 28 V N 4.047 124.278 119.914 0.528 0.000 2.378 28 V HA 0.300 4.420 4.120 0.000 0.000 0.288 28 V C -0.329 175.979 176.094 0.357 0.000 1.016 28 V CA -0.710 61.762 62.300 0.286 0.000 0.840 28 V CB 0.932 32.789 31.823 0.058 0.000 0.994 28 V HN 0.981 nan 8.190 nan 0.000 0.431 29 D N 3.366 123.942 120.400 0.294 0.000 3.608 29 D HA -0.231 4.409 4.640 0.000 0.000 0.152 29 D C 0.506 176.978 176.300 0.288 0.000 0.971 29 D CA 1.760 55.911 54.000 0.252 0.000 1.072 29 D CB -0.267 40.714 40.800 0.301 0.000 0.507 29 D HN 0.694 nan 8.370 nan 0.000 0.520 30 D N 0.643 121.233 120.400 0.317 0.000 2.427 30 D HA 0.149 4.789 4.640 0.000 0.000 0.224 30 D C -0.325 176.410 176.300 0.725 0.000 1.157 30 D CA 0.395 54.630 54.000 0.391 0.000 0.828 30 D CB 0.114 40.995 40.800 0.136 0.000 0.974 30 D HN 0.066 nan 8.370 nan 0.000 0.498 31 T N 0.840 115.816 114.554 0.703 0.000 2.772 31 T HA 0.181 4.531 4.350 0.000 0.000 0.288 31 T C 0.078 175.028 174.700 0.417 0.000 0.994 31 T CA -0.598 61.837 62.100 0.559 0.000 0.951 31 T CB 2.332 71.505 68.868 0.508 0.000 0.933 31 T HN -0.019 nan 8.240 nan 0.000 0.447 32 Q N 2.791 122.625 119.800 0.056 0.000 2.313 32 Q HA 0.256 4.596 4.340 0.000 0.000 0.266 32 Q C -0.181 175.746 176.000 -0.122 0.000 0.989 32 Q CA -0.253 55.267 55.803 -0.472 0.000 0.890 32 Q CB 0.291 28.635 28.738 -0.656 0.000 1.200 32 Q HN 0.815 nan 8.270 nan 0.000 0.396 33 F N 2.885 122.644 119.950 -0.318 0.000 2.752 33 F HA 0.307 4.834 4.527 0.000 0.000 0.310 33 F C -0.349 175.296 175.800 -0.259 0.000 1.097 33 F CA -0.321 57.438 58.000 -0.402 0.000 1.238 33 F CB 0.117 38.748 39.000 -0.615 0.000 1.061 33 F HN 0.207 nan 8.300 nan 0.000 0.591 34 V N 0.329 119.754 119.914 -0.816 0.000 3.181 34 V HA 0.918 5.038 4.120 0.000 0.000 0.308 34 V C -0.914 174.993 176.094 -0.311 0.000 1.214 34 V CA -1.177 60.864 62.300 -0.432 0.000 1.053 34 V CB 1.992 33.616 31.823 -0.332 0.000 1.069 34 V HN 0.622 nan 8.190 nan 0.000 0.441 35 R N 1.064 121.495 120.500 -0.114 0.000 2.690 35 R HA 0.797 5.137 4.340 0.000 0.000 0.269 35 R C -2.320 174.026 176.300 0.077 0.000 1.037 35 R CA -0.620 55.435 56.100 -0.075 0.000 0.877 35 R CB 1.592 31.811 30.300 -0.135 0.000 1.255 35 R HN 1.007 nan 8.270 nan 0.000 0.467 36 F N 1.506 121.411 119.950 -0.074 0.000 2.588 36 F HA 0.487 5.014 4.527 0.000 0.000 0.314 36 F C -1.706 174.069 175.800 -0.041 0.000 1.134 36 F CA -0.541 57.458 58.000 -0.002 0.000 0.961 36 F CB 2.382 41.444 39.000 0.104 0.000 1.239 36 F HN 0.719 nan 8.300 nan 0.000 0.448 37 D N 2.802 122.901 120.400 -0.502 0.000 2.620 37 D HA 0.180 4.820 4.640 0.000 0.000 0.252 37 D C 0.572 176.633 176.300 -0.398 0.000 1.207 37 D CA -0.013 53.822 54.000 -0.275 0.000 0.884 37 D CB 2.139 42.818 40.800 -0.201 0.000 1.262 37 D HN 0.551 nan 8.370 nan 0.000 0.552 38 S N 2.394 118.086 115.700 -0.014 0.000 2.440 38 S HA -0.227 4.243 4.470 0.000 0.000 0.238 38 S C 1.293 175.887 174.600 -0.010 0.000 1.010 38 S CA 1.278 59.542 58.200 0.108 0.000 0.972 38 S CB 0.016 63.428 63.200 0.353 0.000 0.774 38 S HN 0.540 nan 8.310 nan 0.000 0.501 39 D N 1.712 122.085 120.400 -0.044 0.000 2.323 39 D HA 0.303 4.943 4.640 0.000 0.000 0.209 39 D C 0.805 177.051 176.300 -0.090 0.000 0.973 39 D CA 0.569 54.542 54.000 -0.044 0.000 0.874 39 D CB -0.155 40.626 40.800 -0.032 0.000 0.930 39 D HN 0.599 nan 8.370 nan 0.000 0.521 40 A N -0.308 122.413 122.820 -0.165 0.000 2.346 40 A HA 0.548 4.868 4.320 0.000 0.000 0.252 40 A C 1.418 178.919 177.584 -0.138 0.000 1.089 40 A CA 0.294 52.228 52.037 -0.171 0.000 0.797 40 A CB 0.475 19.326 19.000 -0.248 0.000 1.047 40 A HN 0.254 nan 8.150 nan 0.000 0.494 41 A N 0.418 123.174 122.820 -0.107 0.000 1.930 41 A HA 0.036 4.356 4.320 0.000 0.000 0.215 41 A C 2.383 179.926 177.584 -0.069 0.000 1.176 41 A CA 1.876 53.869 52.037 -0.073 0.000 0.632 41 A CB -1.105 17.860 19.000 -0.059 0.000 0.819 41 A HN 1.628 nan 8.150 nan 0.000 0.445 42 S N -1.447 114.198 115.700 -0.092 0.000 2.383 42 S HA -0.219 4.251 4.470 0.000 0.000 0.229 42 S C 0.935 175.518 174.600 -0.029 0.000 1.030 42 S CA 1.331 59.492 58.200 -0.066 0.000 1.002 42 S CB -0.373 62.775 63.200 -0.085 0.000 0.829 42 S HN 0.534 nan 8.310 nan 0.000 0.467 43 Q N 0.348 120.097 119.800 -0.085 0.000 2.481 43 Q HA -0.126 4.214 4.340 0.000 0.000 0.272 43 Q C -0.683 175.487 176.000 0.283 0.000 1.157 43 Q CA 0.982 56.804 55.803 0.031 0.000 0.935 43 Q CB -1.290 27.516 28.738 0.114 0.000 1.338 43 Q HN 0.689 nan 8.270 nan 0.000 0.494 44 R N -0.395 120.218 120.500 0.189 0.000 2.795 44 R HA 0.527 4.867 4.340 0.000 0.000 0.275 44 R C 0.165 176.716 176.300 0.418 0.000 0.981 44 R CA -1.317 54.979 56.100 0.326 0.000 0.917 44 R CB 0.915 31.304 30.300 0.149 0.000 1.202 44 R HN 0.152 nan 8.270 nan 0.000 0.469 45 M N 1.763 121.658 119.600 0.491 0.000 2.239 45 M HA 0.084 4.564 4.480 0.000 0.000 0.348 45 M C -0.539 175.956 176.300 0.325 0.000 1.239 45 M CA 1.101 56.684 55.300 0.471 0.000 1.114 45 M CB 0.326 33.171 32.600 0.408 0.000 1.641 45 M HN 0.393 nan 8.290 nan 0.000 0.453 46 E N 6.291 126.584 120.200 0.156 0.000 2.277 46 E HA 0.555 4.905 4.350 0.000 0.000 0.266 46 E C -2.567 173.971 176.600 -0.104 0.000 0.901 46 E CA -2.126 54.204 56.400 -0.116 0.000 0.782 46 E CB 1.310 30.922 29.700 -0.146 0.000 1.228 46 E HN 0.493 nan 8.360 nan 0.000 0.424 47 P HA 0.169 nan 4.420 nan 0.000 0.278 47 P C -0.316 176.883 177.300 -0.168 0.000 1.238 47 P CA -0.329 62.691 63.100 -0.133 0.000 0.794 47 P CB 1.205 32.758 31.700 -0.245 0.000 0.955 48 R N 0.515 120.908 120.500 -0.179 0.000 2.531 48 R HA 0.470 4.810 4.340 0.000 0.000 0.316 48 R C 0.110 176.271 176.300 -0.231 0.000 0.955 48 R CA -0.133 55.847 56.100 -0.200 0.000 1.120 48 R CB 1.033 31.202 30.300 -0.218 0.000 1.361 48 R HN 0.550 nan 8.270 nan 0.000 0.534 49 A N 1.720 124.333 122.820 -0.345 0.000 2.486 49 A HA 0.536 4.856 4.320 0.000 0.000 0.300 49 A C -2.127 175.144 177.584 -0.521 0.000 1.048 49 A CA -1.259 50.473 52.037 -0.508 0.000 0.696 49 A CB 1.966 20.405 19.000 -0.935 0.000 1.278 49 A HN -0.195 nan 8.150 nan 0.000 0.405 50 P HA -0.172 nan 4.420 nan 0.000 0.216 50 P C 1.319 178.591 177.300 -0.048 0.000 1.153 50 P CA 1.732 64.756 63.100 -0.127 0.000 0.858 50 P CB -0.204 31.491 31.700 -0.008 0.000 0.789 51 W N -0.525 120.802 121.300 0.046 0.000 2.611 51 W HA 0.021 4.681 4.660 0.000 0.000 0.251 51 W C 1.406 177.968 176.519 0.071 0.000 1.265 51 W CA -0.230 57.142 57.345 0.045 0.000 1.295 51 W CB -1.388 28.082 29.460 0.016 0.000 1.129 51 W HN -0.108 nan 8.180 nan 0.000 0.630 52 I N 1.546 122.044 120.570 -0.120 0.000 3.427 52 I HA -0.033 4.137 4.170 0.000 0.000 0.288 52 I C 2.154 178.432 176.117 0.269 0.000 1.249 52 I CA 0.953 62.284 61.300 0.053 0.000 1.421 52 I CB -0.300 37.660 38.000 -0.067 0.000 1.086 52 I HN -0.147 nan 8.210 nan 0.000 0.448 53 E N -0.064 120.246 120.200 0.182 0.000 2.265 53 E HA -0.240 4.110 4.350 0.000 0.000 0.196 53 E C 1.878 178.627 176.600 0.247 0.000 0.996 53 E CA 0.725 57.255 56.400 0.217 0.000 0.832 53 E CB -0.037 29.694 29.700 0.051 0.000 0.756 53 E HN 0.623 nan 8.360 nan 0.000 0.491 54 Q N 0.735 120.658 119.800 0.205 0.000 2.170 54 Q HA -0.108 4.232 4.340 0.000 0.000 0.203 54 Q C 0.291 176.405 176.000 0.191 0.000 0.976 54 Q CA 0.582 56.489 55.803 0.174 0.000 0.858 54 Q CB 0.008 28.841 28.738 0.157 0.000 0.907 54 Q HN 0.179 nan 8.270 nan 0.000 0.433 55 E N 1.067 121.382 120.200 0.191 0.000 2.502 55 E HA 0.043 4.393 4.350 0.000 0.000 0.261 55 E C 0.242 177.018 176.600 0.294 0.000 0.974 55 E CA 0.399 56.849 56.400 0.083 0.000 0.936 55 E CB 0.335 29.750 29.700 -0.476 0.000 0.926 55 E HN 0.240 nan 8.360 nan 0.000 0.459 56 G N 2.844 111.784 108.800 0.235 0.000 2.580 56 G HA2 0.208 4.169 3.960 0.000 0.000 0.278 56 G HA3 0.208 4.169 3.960 0.000 0.000 0.278 56 G C -1.621 173.503 174.900 0.374 0.000 1.212 56 G CA -1.091 44.180 45.100 0.285 0.000 0.939 56 G HN 0.281 nan 8.290 nan 0.000 0.513 57 P HA -0.150 nan 4.420 nan 0.000 0.217 57 P C 1.800 179.251 177.300 0.252 0.000 1.148 57 P CA 1.546 64.842 63.100 0.326 0.000 0.828 57 P CB 0.230 32.056 31.700 0.211 0.000 0.783 58 E N -0.768 119.549 120.200 0.194 0.000 2.150 58 E HA -0.228 4.122 4.350 0.000 0.000 0.193 58 E C 2.059 178.719 176.600 0.099 0.000 0.985 58 E CA 1.364 57.844 56.400 0.135 0.000 0.814 58 E CB -1.619 28.157 29.700 0.126 0.000 0.752 58 E HN 0.359 nan 8.360 nan 0.000 0.466 59 Y N 0.502 120.787 120.300 -0.025 0.000 2.133 59 Y HA -0.149 4.401 4.550 0.000 0.000 0.287 59 Y C 1.988 177.709 175.900 -0.298 0.000 1.134 59 Y CA 1.924 59.902 58.100 -0.204 0.000 1.133 59 Y CB -0.558 37.725 38.460 -0.295 0.000 0.987 59 Y HN -0.047 nan 8.280 nan 0.000 0.502 60 W N 1.164 122.603 121.300 0.231 0.000 2.363 60 W HA -0.174 4.486 4.660 0.000 0.000 0.296 60 W C 2.160 178.681 176.519 0.004 0.000 1.212 60 W CA 1.174 58.581 57.345 0.104 0.000 1.260 60 W CB -0.301 29.259 29.460 0.168 0.000 1.131 60 W HN 0.105 nan 8.180 nan 0.000 0.530 61 D N -0.532 119.972 120.400 0.173 0.000 2.144 61 D HA -0.108 4.532 4.640 0.000 0.000 0.200 61 D C 2.357 178.652 176.300 -0.008 0.000 0.978 61 D CA 1.755 55.812 54.000 0.094 0.000 0.833 61 D CB -0.850 40.002 40.800 0.086 0.000 0.961 61 D HN 0.274 nan 8.370 nan 0.000 0.470 62 G N 1.115 109.860 108.800 -0.091 0.000 2.402 62 G HA2 -0.206 3.754 3.960 0.000 0.000 0.216 62 G HA3 -0.206 3.754 3.960 0.000 0.000 0.216 62 G C 1.565 176.328 174.900 -0.229 0.000 1.162 62 G CA 0.341 45.345 45.100 -0.160 0.000 0.777 62 G HN 0.109 nan 8.290 nan 0.000 0.539 63 E N 0.568 120.552 120.200 -0.360 0.000 2.110 63 E HA -0.076 4.274 4.350 0.000 0.000 0.193 63 E C 2.729 179.232 176.600 -0.162 0.000 0.988 63 E CA 1.175 57.367 56.400 -0.348 0.000 0.804 63 E CB -0.713 28.673 29.700 -0.523 0.000 0.745 63 E HN 0.316 nan 8.360 nan 0.000 0.458 64 T N 1.068 115.590 114.554 -0.054 0.000 2.737 64 T HA -0.151 4.199 4.350 0.000 0.000 0.265 64 T C 1.954 176.596 174.700 -0.096 0.000 1.038 64 T CA 1.474 63.574 62.100 -0.001 0.000 1.144 64 T CB -0.104 68.835 68.868 0.118 0.000 0.866 64 T HN 0.175 nan 8.240 nan 0.000 0.434 65 R N 1.210 121.662 120.500 -0.079 0.000 2.091 65 R HA -0.105 4.235 4.340 0.000 0.000 0.238 65 R C 2.207 178.433 176.300 -0.124 0.000 1.136 65 R CA 1.569 57.615 56.100 -0.090 0.000 0.959 65 R CB -0.070 30.189 30.300 -0.069 0.000 0.856 65 R HN 0.318 nan 8.270 nan 0.000 0.437 66 K N -0.183 120.138 120.400 -0.131 0.000 2.057 66 K HA -0.070 4.250 4.320 0.000 0.000 0.206 66 K C 2.020 178.574 176.600 -0.077 0.000 1.050 66 K CA 1.217 57.448 56.287 -0.094 0.000 0.935 66 K CB -0.187 32.246 32.500 -0.110 0.000 0.715 66 K HN 0.059 nan 8.250 nan 0.000 0.439 67 V N 1.958 121.738 119.914 -0.225 0.000 2.515 67 V HA -0.227 3.893 4.120 0.000 0.000 0.250 67 V C 1.774 177.613 176.094 -0.426 0.000 1.058 67 V CA 1.732 63.848 62.300 -0.307 0.000 1.064 67 V CB -0.194 31.440 31.823 -0.316 0.000 0.675 67 V HN 0.251 nan 8.190 nan 0.000 0.461 68 K N -0.103 120.033 120.400 -0.440 0.000 2.103 68 K HA -0.010 4.310 4.320 0.000 0.000 0.204 68 K C 2.249 178.656 176.600 -0.322 0.000 1.052 68 K CA 1.249 57.285 56.287 -0.419 0.000 0.945 68 K CB -0.362 31.988 32.500 -0.250 0.000 0.722 68 K HN 0.526 nan 8.250 nan 0.000 0.443 69 A N 1.023 123.710 122.820 -0.221 0.000 1.933 69 A HA -0.201 4.119 4.320 0.000 0.000 0.218 69 A C 1.670 179.091 177.584 -0.271 0.000 1.175 69 A CA 1.562 53.477 52.037 -0.202 0.000 0.628 69 A CB -0.674 18.230 19.000 -0.160 0.000 0.814 69 A HN 0.267 nan 8.150 nan 0.000 0.444 70 H N 0.480 119.285 119.070 -0.442 0.000 2.293 70 H HA -0.108 4.449 4.556 0.000 0.000 0.300 70 H C 2.772 177.624 175.328 -0.794 0.000 1.082 70 H CA 2.193 57.894 56.048 -0.577 0.000 1.308 70 H CB -0.278 29.117 29.762 -0.612 0.000 1.375 70 H HN 0.657 nan 8.280 nan 0.000 0.495 71 S N 0.304 115.388 115.700 -1.027 0.000 2.374 71 S HA -0.242 4.228 4.470 0.000 0.000 0.227 71 S C 1.966 176.261 174.600 -0.509 0.000 1.037 71 S CA 1.267 58.660 58.200 -1.345 0.000 1.024 71 S CB -0.152 62.201 63.200 -1.412 0.000 0.861 71 S HN 0.337 nan 8.310 nan 0.000 0.456 72 Q N 0.995 120.581 119.800 -0.356 0.000 2.119 72 Q HA -0.012 4.328 4.340 0.000 0.000 0.201 72 Q C 2.459 178.385 176.000 -0.124 0.000 0.972 72 Q CA 1.821 57.513 55.803 -0.185 0.000 0.847 72 Q CB -1.407 27.238 28.738 -0.156 0.000 0.903 72 Q HN 0.690 nan 8.270 nan 0.000 0.433 73 T N 0.249 114.707 114.554 -0.159 0.000 2.708 73 T HA -0.146 4.204 4.350 0.000 0.000 0.266 73 T C 1.623 176.381 174.700 0.096 0.000 1.037 73 T CA 1.349 63.408 62.100 -0.068 0.000 1.146 73 T CB -0.324 68.463 68.868 -0.136 0.000 0.865 73 T HN 0.493 nan 8.240 nan 0.000 0.435 74 H N 0.146 119.201 119.070 -0.024 0.000 2.387 74 H HA 0.015 4.571 4.556 0.000 0.000 0.299 74 H C 2.798 178.159 175.328 0.055 0.000 1.090 74 H CA 0.695 56.792 56.048 0.083 0.000 1.332 74 H CB 0.124 29.975 29.762 0.148 0.000 1.386 74 H HN 0.050 nan 8.280 nan 0.000 0.516 75 R N 1.079 121.657 120.500 0.130 0.000 2.080 75 R HA -0.134 4.206 4.340 0.000 0.000 0.236 75 R C 2.239 178.561 176.300 0.036 0.000 1.137 75 R CA 1.483 57.625 56.100 0.070 0.000 0.943 75 R CB -0.518 29.792 30.300 0.017 0.000 0.846 75 R HN 0.163 nan 8.270 nan 0.000 0.431 76 V N 1.814 121.734 119.914 0.010 0.000 2.295 76 V HA -0.246 3.874 4.120 0.000 0.000 0.246 76 V C 1.956 178.020 176.094 -0.050 0.000 1.049 76 V CA 2.152 64.436 62.300 -0.026 0.000 1.024 76 V CB -0.581 31.220 31.823 -0.036 0.000 0.648 76 V HN 0.326 nan 8.190 nan 0.000 0.447 77 D N 0.157 120.549 120.400 -0.013 0.000 2.133 77 D HA -0.180 4.460 4.640 0.000 0.000 0.195 77 D C 2.114 178.336 176.300 -0.130 0.000 0.997 77 D CA 1.318 55.272 54.000 -0.077 0.000 0.840 77 D CB -0.349 40.478 40.800 0.046 0.000 0.947 77 D HN 0.349 nan 8.370 nan 0.000 0.452 78 L N 0.550 121.762 121.223 -0.019 0.000 2.042 78 L HA -0.119 4.221 4.340 0.000 0.000 0.210 78 L C 2.592 179.423 176.870 -0.066 0.000 1.076 78 L CA 1.574 56.419 54.840 0.008 0.000 0.749 78 L CB -0.656 41.467 42.059 0.107 0.000 0.893 78 L HN 0.092 nan 8.230 nan 0.000 0.432 79 G N -1.085 107.672 108.800 -0.072 0.000 2.433 79 G HA2 -0.233 3.727 3.960 0.000 0.000 0.216 79 G HA3 -0.233 3.727 3.960 0.000 0.000 0.216 79 G C 1.557 176.339 174.900 -0.196 0.000 1.186 79 G CA 1.210 46.254 45.100 -0.094 0.000 0.779 79 G HN 0.290 nan 8.290 nan 0.000 0.543 80 T N 1.608 115.991 114.554 -0.285 0.000 2.665 80 T HA -0.105 4.245 4.350 0.000 0.000 0.268 80 T C 2.433 176.688 174.700 -0.742 0.000 1.035 80 T CA 1.206 62.994 62.100 -0.520 0.000 1.151 80 T CB -0.289 68.232 68.868 -0.577 0.000 0.862 80 T HN 0.138 nan 8.240 nan 0.000 0.438 81 L N 0.392 121.245 121.223 -0.617 0.000 2.083 81 L HA -0.050 4.290 4.340 0.000 0.000 0.209 81 L C 2.867 179.579 176.870 -0.264 0.000 1.083 81 L CA 1.188 55.678 54.840 -0.584 0.000 0.752 81 L CB -0.503 40.975 42.059 -0.969 0.000 0.899 81 L HN 0.165 nan 8.230 nan 0.000 0.433 82 R N 0.304 120.677 120.500 -0.211 0.000 2.105 82 R HA -0.149 4.191 4.340 0.000 0.000 0.239 82 R C 2.187 178.468 176.300 -0.033 0.000 1.135 82 R CA 1.493 57.542 56.100 -0.084 0.000 0.967 82 R CB -0.356 29.905 30.300 -0.064 0.000 0.861 82 R HN 0.402 nan 8.270 nan 0.000 0.442 83 G N -0.353 108.385 108.800 -0.102 0.000 2.394 83 G HA2 -0.236 3.724 3.960 0.000 0.000 0.214 83 G HA3 -0.236 3.724 3.960 0.000 0.000 0.214 83 G C 0.957 175.886 174.900 0.049 0.000 1.176 83 G CA 0.316 45.391 45.100 -0.042 0.000 0.786 83 G HN 0.253 nan 8.290 nan 0.000 0.533 84 Y N 0.247 120.456 120.300 -0.153 0.000 2.151 84 Y HA -0.110 4.440 4.550 0.000 0.000 0.284 84 Y C 2.266 177.972 175.900 -0.323 0.000 1.166 84 Y CA 0.305 58.238 58.100 -0.279 0.000 1.163 84 Y CB -0.954 37.250 38.460 -0.427 0.000 0.974 84 Y HN 0.313 nan 8.280 nan 0.000 0.511 85 Y N -0.043 120.319 120.300 0.102 0.000 2.471 85 Y HA 0.081 4.631 4.550 0.000 0.000 0.286 85 Y C 0.939 176.871 175.900 0.052 0.000 1.188 85 Y CA -0.056 58.093 58.100 0.081 0.000 1.286 85 Y CB -0.665 37.863 38.460 0.113 0.000 1.072 85 Y HN 0.115 nan 8.280 nan 0.000 0.517 86 N N 1.686 120.463 118.700 0.128 0.000 2.688 86 N HA -0.249 4.491 4.740 0.000 0.000 0.258 86 N C -0.890 174.681 175.510 0.101 0.000 1.016 86 N CA 0.564 53.666 53.050 0.087 0.000 0.747 86 N CB -0.791 37.737 38.487 0.068 0.000 0.895 86 N HN 0.510 nan 8.380 nan 0.000 0.543 87 Q N -0.232 119.624 119.800 0.094 0.000 2.248 87 Q HA 0.482 4.822 4.340 0.000 0.000 0.263 87 Q C -0.009 176.036 176.000 0.076 0.000 1.007 87 Q CA -0.785 55.070 55.803 0.086 0.000 0.877 87 Q CB 1.562 30.319 28.738 0.032 0.000 1.315 87 Q HN 0.402 nan 8.270 nan 0.000 0.454 88 S N 0.376 116.136 115.700 0.100 0.000 2.584 88 S HA -0.011 4.459 4.470 0.000 0.000 0.270 88 S C 0.444 175.107 174.600 0.104 0.000 1.346 88 S CA -0.046 58.208 58.200 0.089 0.000 1.018 88 S CB 0.505 63.756 63.200 0.086 0.000 0.899 88 S HN 0.622 nan 8.310 nan 0.000 0.542 89 E N 2.201 122.448 120.200 0.077 0.000 2.489 89 E HA 0.112 4.462 4.350 0.000 0.000 0.193 89 E C 1.750 178.400 176.600 0.083 0.000 1.057 89 E CA 0.488 56.936 56.400 0.079 0.000 0.866 89 E CB -0.087 29.643 29.700 0.051 0.000 0.916 89 E HN 0.694 nan 8.360 nan 0.000 0.500 90 A N 1.749 124.615 122.820 0.076 0.000 1.970 90 A HA 0.090 4.410 4.320 0.000 0.000 0.216 90 A C 1.516 179.130 177.584 0.050 0.000 1.170 90 A CA 0.898 52.968 52.037 0.055 0.000 0.645 90 A CB -0.277 18.748 19.000 0.042 0.000 0.816 90 A HN 0.232 nan 8.150 nan 0.000 0.447 91 G N -0.565 108.282 108.800 0.079 0.000 2.425 91 G HA2 0.422 4.382 3.960 0.000 0.000 0.302 91 G HA3 0.422 4.382 3.960 0.000 0.000 0.302 91 G C -0.112 174.756 174.900 -0.055 0.000 1.159 91 G CA 0.356 45.451 45.100 -0.008 0.000 0.865 91 G HN 0.283 nan 8.290 nan 0.000 0.515 92 S N 0.522 116.110 115.700 -0.186 0.000 2.513 92 S HA 0.427 4.897 4.470 0.000 0.000 0.276 92 S C -0.228 174.115 174.600 -0.429 0.000 1.254 92 S CA -0.686 57.419 58.200 -0.158 0.000 1.053 92 S CB 0.130 63.270 63.200 -0.100 0.000 0.958 92 S HN 0.581 nan 8.310 nan 0.000 0.491 93 H N 1.968 121.034 119.070 -0.007 0.000 2.797 93 H HA 0.504 5.060 4.556 0.000 0.000 0.362 93 H C -0.551 174.755 175.328 -0.036 0.000 1.183 93 H CA -0.646 55.361 56.048 -0.069 0.000 1.197 93 H CB 1.948 31.701 29.762 -0.015 0.000 1.835 93 H HN 0.550 nan 8.280 nan 0.000 0.567 94 T N 1.822 116.374 114.554 -0.004 0.000 2.861 94 T HA 0.412 4.762 4.350 0.000 0.000 0.287 94 T C -0.177 174.557 174.700 0.058 0.000 1.003 94 T CA -0.819 61.289 62.100 0.013 0.000 0.977 94 T CB 1.490 70.331 68.868 -0.046 0.000 0.996 94 T HN 0.458 nan 8.240 nan 0.000 0.448 95 V N 1.189 121.130 119.914 0.044 0.000 2.604 95 V HA 0.785 4.905 4.120 0.000 0.000 0.305 95 V C -1.019 174.921 176.094 -0.258 0.000 1.043 95 V CA -0.920 61.332 62.300 -0.079 0.000 0.888 95 V CB 1.741 33.485 31.823 -0.132 0.000 0.995 95 V HN 0.875 nan 8.190 nan 0.000 0.429 96 Q N 2.605 122.185 119.800 -0.367 0.000 2.397 96 Q HA 0.693 5.033 4.340 0.000 0.000 0.275 96 Q C -1.032 174.763 176.000 -0.342 0.000 1.090 96 Q CA -0.737 54.946 55.803 -0.200 0.000 0.809 96 Q CB 3.433 32.159 28.738 -0.021 0.000 1.362 96 Q HN 0.857 nan 8.270 nan 0.000 0.431 97 R N 2.178 122.693 120.500 0.025 0.000 2.673 97 R HA 0.655 4.996 4.340 0.000 0.000 0.281 97 R C -1.763 174.694 176.300 0.262 0.000 0.991 97 R CA -0.587 55.606 56.100 0.155 0.000 0.896 97 R CB 1.751 32.281 30.300 0.384 0.000 1.201 97 R HN 0.623 nan 8.270 nan 0.000 0.457 98 M N 4.788 124.473 119.600 0.142 0.000 2.371 98 M HA 0.341 4.821 4.480 0.000 0.000 0.287 98 M C -2.169 174.214 176.300 0.140 0.000 1.149 98 M CA -0.582 54.686 55.300 -0.054 0.000 0.929 98 M CB 1.983 34.441 32.600 -0.237 0.000 1.683 98 M HN 0.724 nan 8.290 nan 0.000 0.470 99 Y N 1.343 121.742 120.300 0.163 0.000 2.609 99 Y HA 0.939 5.489 4.550 0.000 0.000 0.336 99 Y C -0.610 175.489 175.900 0.333 0.000 1.129 99 Y CA -0.542 57.742 58.100 0.307 0.000 1.040 99 Y CB 1.158 39.805 38.460 0.311 0.000 1.310 99 Y HN 0.928 nan 8.280 nan 0.000 0.460 100 G N -0.603 108.404 108.800 0.345 0.000 2.342 100 G HA2 0.512 4.472 3.960 0.000 0.000 0.297 100 G HA3 0.512 4.472 3.960 0.000 0.000 0.297 100 G C -1.657 172.909 174.900 -0.556 0.000 1.313 100 G CA -0.421 44.736 45.100 0.094 0.000 0.830 100 G HN 1.575 nan 8.290 nan 0.000 0.506 101 c N -0.877 117.583 118.600 -0.233 0.000 2.889 101 c HA 0.935 5.506 4.570 0.000 0.000 0.307 101 c C -1.323 172.738 174.090 -0.049 0.000 1.251 101 c CA -1.174 55.034 56.329 -0.202 0.000 1.593 101 c CB 1.729 44.259 42.510 0.033 0.000 2.104 101 c HN 0.698 nan 8.230 nan 0.000 0.476 102 D N 0.640 120.992 120.400 -0.081 0.000 2.457 102 D HA 0.704 5.344 4.640 0.000 0.000 0.240 102 D C -0.419 175.822 176.300 -0.099 0.000 1.041 102 D CA -0.120 53.873 54.000 -0.012 0.000 0.861 102 D CB 2.155 42.977 40.800 0.037 0.000 1.394 102 D HN 0.969 nan 8.370 nan 0.000 0.473 103 V N -1.446 118.458 119.914 -0.018 0.000 2.914 103 V HA 0.986 5.106 4.120 0.000 0.000 0.314 103 V C 0.497 176.627 176.094 0.061 0.000 1.084 103 V CA -0.694 61.614 62.300 0.014 0.000 0.963 103 V CB 1.579 33.437 31.823 0.057 0.000 1.025 103 V HN 0.508 nan 8.190 nan 0.000 0.432 104 G N 1.113 109.966 108.800 0.088 0.000 2.509 104 G HA2 0.394 4.354 3.960 0.000 0.000 0.269 104 G HA3 0.394 4.354 3.960 0.000 0.000 0.269 104 G C 0.790 175.811 174.900 0.203 0.000 1.416 104 G CA 0.180 45.336 45.100 0.093 0.000 1.052 104 G HN 0.956 nan 8.290 nan 0.000 0.542 105 S N 0.347 116.134 115.700 0.146 0.000 2.419 105 S HA -0.118 4.352 4.470 0.000 0.000 0.233 105 S C 1.761 176.460 174.600 0.164 0.000 1.016 105 S CA 1.667 59.972 58.200 0.175 0.000 0.974 105 S CB -0.218 63.024 63.200 0.069 0.000 0.786 105 S HN 0.746 nan 8.310 nan 0.000 0.492 106 D N -1.213 119.263 120.400 0.126 0.000 2.328 106 D HA -0.064 4.576 4.640 0.000 0.000 0.226 106 D C -0.282 176.136 176.300 0.196 0.000 1.066 106 D CA -0.165 53.866 54.000 0.053 0.000 0.861 106 D CB -0.540 40.283 40.800 0.039 0.000 0.912 106 D HN 0.333 nan 8.370 nan 0.000 0.521 107 W N 0.687 122.014 121.300 0.046 0.000 4.141 107 W HA -0.230 4.430 4.660 0.000 0.000 0.336 107 W C -0.185 176.360 176.519 0.043 0.000 1.258 107 W CA -0.541 56.832 57.345 0.047 0.000 0.747 107 W CB -2.302 27.169 29.460 0.019 0.000 2.338 107 W HN 0.063 nan 8.180 nan 0.000 1.410 108 R N 0.148 120.791 120.500 0.238 0.000 2.536 108 R HA 0.394 4.734 4.340 0.000 0.000 0.279 108 R C 0.207 176.608 176.300 0.168 0.000 1.001 108 R CA -1.284 54.926 56.100 0.183 0.000 1.027 108 R CB 0.401 30.785 30.300 0.140 0.000 1.096 108 R HN -0.116 nan 8.270 nan 0.000 0.502 109 F N 2.083 122.064 119.950 0.051 0.000 2.623 109 F HA -0.155 4.373 4.527 0.000 0.000 0.386 109 F C 0.678 176.504 175.800 0.042 0.000 1.068 109 F CA 0.477 58.497 58.000 0.032 0.000 1.265 109 F CB 0.469 39.477 39.000 0.013 0.000 1.026 109 F HN 0.404 nan 8.300 nan 0.000 0.568 110 L N 5.492 126.249 121.223 -0.778 0.000 2.586 110 L HA 0.386 4.726 4.340 0.000 0.000 0.204 110 L C -0.050 176.353 176.870 -0.779 0.000 1.053 110 L CA 0.725 55.252 54.840 -0.522 0.000 0.856 110 L CB -0.089 41.822 42.059 -0.246 0.000 1.192 110 L HN 0.779 nan 8.230 nan 0.000 0.484 111 R N -1.855 118.001 120.500 -1.074 0.000 2.739 111 R HA 0.600 4.941 4.340 0.000 0.000 0.266 111 R C -1.088 175.006 176.300 -0.344 0.000 1.044 111 R CA -0.445 55.304 56.100 -0.585 0.000 0.885 111 R CB 0.415 30.652 30.300 -0.105 0.000 1.260 111 R HN -0.015 nan 8.270 nan 0.000 0.477 112 G N 0.903 109.750 108.800 0.077 0.000 2.605 112 G HA2 0.763 4.723 3.960 0.000 0.000 0.296 112 G HA3 0.763 4.723 3.960 0.000 0.000 0.296 112 G C -1.727 173.229 174.900 0.094 0.000 1.304 112 G CA -0.915 44.188 45.100 0.005 0.000 0.941 112 G HN 0.604 nan 8.290 nan 0.000 0.475 113 Y N -1.853 118.613 120.300 0.277 0.000 2.638 113 Y HA 0.794 5.344 4.550 0.000 0.000 0.335 113 Y C -0.852 175.296 175.900 0.413 0.000 1.155 113 Y CA -1.595 56.673 58.100 0.279 0.000 1.046 113 Y CB 1.938 40.521 38.460 0.206 0.000 1.303 113 Y HN 0.820 nan 8.280 nan 0.000 0.460 114 H N 0.238 119.606 119.070 0.497 0.000 3.278 114 H HA 0.423 4.979 4.556 0.000 0.000 0.326 114 H C -1.901 173.755 175.328 0.548 0.000 1.113 114 H CA -0.385 55.979 56.048 0.526 0.000 1.553 114 H CB 1.019 31.037 29.762 0.427 0.000 1.997 114 H HN 0.777 nan 8.280 nan 0.000 0.456 115 Q N 3.361 123.395 119.800 0.391 0.000 2.399 115 Q HA 0.387 4.728 4.340 0.000 0.000 0.276 115 Q C -1.543 174.711 176.000 0.423 0.000 1.098 115 Q CA -1.245 54.822 55.803 0.440 0.000 0.827 115 Q CB 3.108 32.035 28.738 0.314 0.000 1.386 115 Q HN 0.495 nan 8.270 nan 0.000 0.443 116 Y N -0.201 120.316 120.300 0.362 0.000 2.524 116 Y HA 0.697 5.247 4.550 0.000 0.000 0.347 116 Y C -1.632 174.459 175.900 0.318 0.000 1.005 116 Y CA -0.606 57.699 58.100 0.341 0.000 1.025 116 Y CB 2.231 40.953 38.460 0.437 0.000 1.275 116 Y HN 0.830 nan 8.280 nan 0.000 0.460 117 A N 3.704 126.672 122.820 0.247 0.000 2.515 117 A HA 0.660 4.980 4.320 0.000 0.000 0.298 117 A C -2.638 175.117 177.584 0.285 0.000 1.059 117 A CA -0.580 51.645 52.037 0.313 0.000 0.698 117 A CB 1.276 20.376 19.000 0.167 0.000 1.289 117 A HN 0.645 nan 8.150 nan 0.000 0.404 118 Y N 1.167 121.565 120.300 0.163 0.000 2.350 118 Y HA 0.448 4.999 4.550 0.000 0.000 0.338 118 Y C -0.151 175.758 175.900 0.016 0.000 0.961 118 Y CA -0.968 57.162 58.100 0.050 0.000 1.100 118 Y CB 1.240 39.699 38.460 -0.001 0.000 1.179 118 Y HN 0.884 nan 8.280 nan 0.000 0.454 119 D N 4.437 124.581 120.400 -0.427 0.000 2.701 119 D HA -0.191 4.449 4.640 0.000 0.000 0.235 119 D C 1.164 177.376 176.300 -0.147 0.000 1.155 119 D CA 1.965 55.750 54.000 -0.358 0.000 0.649 119 D CB -1.112 39.375 40.800 -0.521 0.000 1.050 119 D HN 1.248 nan 8.370 nan 0.000 0.425 120 G N -0.805 107.959 108.800 -0.060 0.000 2.148 120 G HA2 -0.351 3.609 3.960 0.000 0.000 0.254 120 G HA3 -0.351 3.609 3.960 0.000 0.000 0.254 120 G C 0.257 175.175 174.900 0.030 0.000 0.981 120 G CA 0.822 45.916 45.100 -0.010 0.000 0.670 120 G HN 0.495 nan 8.290 nan 0.000 0.528 121 K N 0.334 120.773 120.400 0.065 0.000 2.385 121 K HA 0.397 4.717 4.320 0.000 0.000 0.248 121 K C -0.878 175.836 176.600 0.190 0.000 0.955 121 K CA -1.133 55.218 56.287 0.107 0.000 0.816 121 K CB 1.421 33.977 32.500 0.094 0.000 1.250 121 K HN 0.034 nan 8.250 nan 0.000 0.434 122 D N 1.424 121.933 120.400 0.182 0.000 2.525 122 D HA -0.089 4.551 4.640 0.000 0.000 0.235 122 D C 0.138 176.624 176.300 0.311 0.000 1.137 122 D CA 0.735 54.874 54.000 0.231 0.000 0.868 122 D CB 0.467 41.370 40.800 0.171 0.000 1.180 122 D HN 0.506 nan 8.370 nan 0.000 0.465 123 Y N 2.480 122.928 120.300 0.247 0.000 2.808 123 Y HA 0.382 4.932 4.550 0.000 0.000 0.244 123 Y C 0.136 176.118 175.900 0.136 0.000 1.033 123 Y CA 0.055 58.291 58.100 0.226 0.000 1.415 123 Y CB 0.659 39.315 38.460 0.327 0.000 1.420 123 Y HN 0.417 nan 8.280 nan 0.000 0.484 124 I N 0.665 121.381 120.570 0.244 0.000 2.827 124 I HA 0.671 4.841 4.170 0.000 0.000 0.298 124 I C -1.821 174.558 176.117 0.435 0.000 1.235 124 I CA -1.026 60.354 61.300 0.133 0.000 1.021 124 I CB 2.128 40.025 38.000 -0.172 0.000 1.259 124 I HN 0.203 nan 8.210 nan 0.000 0.427 125 A N 5.708 128.838 122.820 0.516 0.000 2.549 125 A HA 0.653 4.973 4.320 0.000 0.000 0.297 125 A C -1.889 176.109 177.584 0.689 0.000 1.061 125 A CA -0.518 51.886 52.037 0.613 0.000 0.690 125 A CB 1.670 20.902 19.000 0.388 0.000 1.287 125 A HN 0.615 nan 8.150 nan 0.000 0.402 126 L N 1.787 123.343 121.223 0.555 0.000 2.367 126 L HA 0.360 4.700 4.340 0.000 0.000 0.275 126 L C 0.333 177.234 176.870 0.052 0.000 1.129 126 L CA 0.034 54.865 54.840 -0.014 0.000 0.839 126 L CB 0.317 42.297 42.059 -0.132 0.000 1.133 126 L HN 0.624 nan 8.230 nan 0.000 0.453 127 K N 3.432 123.796 120.400 -0.060 0.000 2.276 127 K HA -0.023 4.297 4.320 0.000 0.000 0.259 127 K C 0.807 177.427 176.600 0.034 0.000 1.001 127 K CA -0.009 56.288 56.287 0.017 0.000 0.927 127 K CB 0.627 33.122 32.500 -0.009 0.000 0.969 127 K HN 0.749 nan 8.250 nan 0.000 0.490 128 E N 1.350 121.594 120.200 0.072 0.000 2.209 128 E HA -0.221 4.129 4.350 0.000 0.000 0.196 128 E C 0.765 177.414 176.600 0.082 0.000 0.993 128 E CA 1.674 58.132 56.400 0.097 0.000 0.819 128 E CB 0.134 29.888 29.700 0.091 0.000 0.745 128 E HN 0.559 nan 8.360 nan 0.000 0.477 129 D N 0.364 120.790 120.400 0.042 0.000 2.363 129 D HA -0.166 4.474 4.640 0.000 0.000 0.220 129 D C 1.090 177.392 176.300 0.003 0.000 0.994 129 D CA 0.421 54.440 54.000 0.032 0.000 0.890 129 D CB -0.351 40.456 40.800 0.013 0.000 0.906 129 D HN 0.431 nan 8.370 nan 0.000 0.530 130 L N -1.581 119.624 121.223 -0.030 0.000 4.232 130 L HA -0.297 4.043 4.340 0.000 0.000 0.415 130 L C 1.234 178.005 176.870 -0.164 0.000 1.168 130 L CA 0.609 55.392 54.840 -0.095 0.000 0.966 130 L CB -1.546 40.500 42.059 -0.022 0.000 2.052 130 L HN 0.168 nan 8.230 nan 0.000 0.887 131 R N -0.947 119.458 120.500 -0.158 0.000 2.394 131 R HA 0.209 4.550 4.340 0.000 0.000 0.220 131 R C 0.698 176.888 176.300 -0.183 0.000 0.887 131 R CA 0.804 56.823 56.100 -0.136 0.000 1.034 131 R CB 0.971 31.237 30.300 -0.056 0.000 1.179 131 R HN 0.484 nan 8.270 nan 0.000 0.561 132 S N -1.084 114.468 115.700 -0.246 0.000 2.667 132 S HA 0.544 5.014 4.470 0.000 0.000 0.292 132 S C -1.234 173.177 174.600 -0.315 0.000 1.126 132 S CA -0.979 57.102 58.200 -0.199 0.000 0.881 132 S CB 1.379 64.564 63.200 -0.026 0.000 1.132 132 S HN 0.166 nan 8.310 nan 0.000 0.492 133 W N 0.189 121.548 121.300 0.099 0.000 2.639 133 W HA 0.604 5.265 4.660 0.000 0.000 0.347 133 W C -0.402 176.153 176.519 0.060 0.000 1.067 133 W CA -0.602 56.805 57.345 0.104 0.000 1.218 133 W CB 2.034 31.557 29.460 0.104 0.000 1.393 133 W HN 0.541 nan 8.180 nan 0.000 0.557 134 T N 2.535 117.300 114.554 0.353 0.000 2.842 134 T HA 0.567 4.917 4.350 0.000 0.000 0.308 134 T C -0.383 174.391 174.700 0.122 0.000 1.041 134 T CA -0.447 61.767 62.100 0.190 0.000 0.964 134 T CB 0.414 69.382 68.868 0.167 0.000 0.972 134 T HN 0.468 nan 8.240 nan 0.000 0.460 135 A N 2.224 125.050 122.820 0.010 0.000 2.260 135 A HA 0.752 5.072 4.320 0.000 0.000 0.308 135 A C 1.359 178.874 177.584 -0.117 0.000 1.254 135 A CA -0.580 51.368 52.037 -0.148 0.000 0.874 135 A CB 0.491 19.338 19.000 -0.253 0.000 1.153 135 A HN 0.910 nan 8.150 nan 0.000 0.527 136 A N 2.361 125.106 122.820 -0.125 0.000 1.968 136 A HA 0.254 4.574 4.320 0.000 0.000 0.217 136 A C 0.782 178.335 177.584 -0.051 0.000 1.169 136 A CA 1.836 53.846 52.037 -0.044 0.000 0.638 136 A CB -0.337 18.677 19.000 0.023 0.000 0.812 136 A HN 0.929 nan 8.150 nan 0.000 0.446 137 D N -4.377 115.950 120.400 -0.121 0.000 2.812 137 D HA 0.328 4.968 4.640 0.000 0.000 0.318 137 D C 0.446 176.627 176.300 -0.198 0.000 1.234 137 D CA -0.636 53.306 54.000 -0.096 0.000 0.989 137 D CB -0.211 40.594 40.800 0.009 0.000 1.442 137 D HN -0.164 nan 8.370 nan 0.000 0.537 138 M N -0.063 119.427 119.600 -0.185 0.000 2.319 138 M HA 0.177 4.657 4.480 0.000 0.000 0.265 138 M C 1.901 177.968 176.300 -0.388 0.000 1.068 138 M CA 1.346 56.491 55.300 -0.259 0.000 1.118 138 M CB -1.540 30.940 32.600 -0.200 0.000 1.395 138 M HN 0.642 nan 8.290 nan 0.000 0.435 139 A N 0.548 123.125 122.820 -0.405 0.000 1.873 139 A HA 0.075 4.396 4.320 0.000 0.000 0.215 139 A C 2.462 179.744 177.584 -0.504 0.000 1.186 139 A CA 1.939 53.658 52.037 -0.530 0.000 0.616 139 A CB -0.935 17.728 19.000 -0.562 0.000 0.823 139 A HN 0.443 nan 8.150 nan 0.000 0.442 140 A N -1.438 120.988 122.820 -0.655 0.000 1.972 140 A HA -0.192 4.128 4.320 0.000 0.000 0.219 140 A C 2.128 179.295 177.584 -0.694 0.000 1.169 140 A CA 1.737 53.144 52.037 -1.050 0.000 0.635 140 A CB -0.470 17.830 19.000 -1.166 0.000 0.810 140 A HN 0.471 nan 8.150 nan 0.000 0.446 141 Q N -0.612 118.850 119.800 -0.563 0.000 2.061 141 Q HA -0.176 4.164 4.340 0.000 0.000 0.204 141 Q C 2.425 177.970 176.000 -0.759 0.000 0.984 141 Q CA 2.312 57.759 55.803 -0.594 0.000 0.846 141 Q CB -0.987 27.463 28.738 -0.480 0.000 0.902 141 Q HN 0.743 nan 8.270 nan 0.000 0.421 142 T N -0.984 113.189 114.554 -0.636 0.000 2.833 142 T HA -0.113 4.237 4.350 0.000 0.000 0.269 142 T C 1.794 176.215 174.700 -0.464 0.000 1.054 142 T CA 1.905 63.686 62.100 -0.531 0.000 1.135 142 T CB -0.122 68.404 68.868 -0.571 0.000 0.869 142 T HN 0.242 nan 8.240 nan 0.000 0.466 143 T N 1.242 115.478 114.554 -0.530 0.000 2.746 143 T HA -0.018 4.332 4.350 0.000 0.000 0.267 143 T C 1.897 176.085 174.700 -0.853 0.000 1.039 143 T CA 1.580 63.285 62.100 -0.658 0.000 1.142 143 T CB -0.293 68.148 68.868 -0.712 0.000 0.866 143 T HN 0.518 nan 8.240 nan 0.000 0.444 144 K N 0.238 120.202 120.400 -0.726 0.000 2.063 144 K HA -0.180 4.140 4.320 0.000 0.000 0.208 144 K C 2.045 178.515 176.600 -0.217 0.000 1.048 144 K CA 1.634 57.598 56.287 -0.537 0.000 0.928 144 K CB -0.204 32.074 32.500 -0.370 0.000 0.713 144 K HN 0.589 nan 8.250 nan 0.000 0.442 145 H N -0.382 118.559 119.070 -0.215 0.000 2.357 145 H HA -0.092 4.465 4.556 0.000 0.000 0.301 145 H C 2.188 177.459 175.328 -0.096 0.000 1.082 145 H CA 1.326 57.301 56.048 -0.122 0.000 1.342 145 H CB 0.149 29.835 29.762 -0.125 0.000 1.389 145 H HN 0.200 nan 8.280 nan 0.000 0.511 146 K N 0.476 120.867 120.400 -0.015 0.000 2.057 146 K HA -0.179 4.141 4.320 0.000 0.000 0.207 146 K C 1.491 178.180 176.600 0.149 0.000 1.049 146 K CA 1.425 57.726 56.287 0.023 0.000 0.931 146 K CB -0.003 32.484 32.500 -0.021 0.000 0.714 146 K HN 0.276 nan 8.250 nan 0.000 0.440 147 W N 1.789 122.983 121.300 -0.177 0.000 2.467 147 W HA 0.010 4.670 4.660 0.000 0.000 0.275 147 W C 1.691 178.178 176.519 -0.053 0.000 1.239 147 W CA 0.494 57.727 57.345 -0.186 0.000 1.266 147 W CB -0.369 28.812 29.460 -0.464 0.000 1.112 147 W HN 0.265 nan 8.180 nan 0.000 0.576 148 E N -0.132 120.182 120.200 0.190 0.000 2.107 148 E HA -0.082 4.268 4.350 0.000 0.000 0.191 148 E C 2.331 178.847 176.600 -0.139 0.000 0.982 148 E CA 1.229 57.709 56.400 0.133 0.000 0.809 148 E CB -0.326 29.466 29.700 0.154 0.000 0.756 148 E HN 0.099 nan 8.360 nan 0.000 0.459 149 A N 1.326 124.076 122.820 -0.116 0.000 1.930 149 A HA -0.007 4.313 4.320 0.000 0.000 0.217 149 A C 2.256 179.636 177.584 -0.341 0.000 1.175 149 A CA 1.463 53.369 52.037 -0.219 0.000 0.627 149 A CB -0.298 18.652 19.000 -0.082 0.000 0.815 149 A HN 0.255 nan 8.150 nan 0.000 0.443 150 A N -2.160 120.554 122.820 -0.177 0.000 2.251 150 A HA 0.224 4.544 4.320 0.000 0.000 0.209 150 A C 0.642 178.203 177.584 -0.040 0.000 1.187 150 A CA 0.470 52.452 52.037 -0.092 0.000 0.823 150 A CB -0.519 18.467 19.000 -0.024 0.000 0.846 150 A HN 0.600 nan 8.150 nan 0.000 0.486 151 H N -1.738 117.378 119.070 0.077 0.000 2.770 151 H HA -0.139 4.417 4.556 0.000 0.000 0.309 151 H C 1.236 176.593 175.328 0.048 0.000 1.206 151 H CA 0.643 56.736 56.048 0.075 0.000 1.147 151 H CB -2.167 27.614 29.762 0.032 0.000 1.422 151 H HN 0.290 nan 8.280 nan 0.000 0.420 152 V N -0.149 119.832 119.914 0.111 0.000 2.392 152 V HA -0.300 3.820 4.120 0.000 0.000 0.249 152 V C 2.643 178.798 176.094 0.102 0.000 1.059 152 V CA 2.177 64.467 62.300 -0.017 0.000 1.051 152 V CB -0.616 31.015 31.823 -0.320 0.000 0.658 152 V HN 0.718 nan 8.190 nan 0.000 0.455 153 A N -0.506 122.478 122.820 0.273 0.000 1.902 153 A HA -0.271 4.049 4.320 0.000 0.000 0.217 153 A C 2.307 179.881 177.584 -0.018 0.000 1.181 153 A CA 1.921 53.982 52.037 0.041 0.000 0.623 153 A CB -0.511 18.414 19.000 -0.125 0.000 0.818 153 A HN 0.610 nan 8.150 nan 0.000 0.443 154 E N -0.589 119.634 120.200 0.038 0.000 2.085 154 E HA -0.258 4.092 4.350 0.000 0.000 0.194 154 E C 2.121 178.708 176.600 -0.022 0.000 0.994 154 E CA 1.445 57.846 56.400 0.001 0.000 0.801 154 E CB -0.105 29.604 29.700 0.015 0.000 0.743 154 E HN 0.613 nan 8.360 nan 0.000 0.453 155 Q N 0.244 120.033 119.800 -0.019 0.000 2.046 155 Q HA -0.134 4.206 4.340 0.000 0.000 0.200 155 Q C 2.526 178.500 176.000 -0.043 0.000 0.975 155 Q CA 0.940 56.717 55.803 -0.043 0.000 0.836 155 Q CB -0.370 28.323 28.738 -0.076 0.000 0.896 155 Q HN 0.405 nan 8.270 nan 0.000 0.428 156 L N 0.309 121.490 121.223 -0.070 0.000 2.046 156 L HA -0.177 4.163 4.340 0.000 0.000 0.208 156 L C 2.783 179.664 176.870 0.019 0.000 1.077 156 L CA 1.224 56.033 54.840 -0.052 0.000 0.747 156 L CB -0.401 41.586 42.059 -0.121 0.000 0.896 156 L HN 0.191 nan 8.230 nan 0.000 0.432 157 R N 0.205 120.684 120.500 -0.036 0.000 2.091 157 R HA -0.206 4.134 4.340 0.000 0.000 0.238 157 R C 2.314 178.565 176.300 -0.081 0.000 1.136 157 R CA 1.571 57.633 56.100 -0.063 0.000 0.959 157 R CB -0.259 29.988 30.300 -0.088 0.000 0.856 157 R HN 0.358 nan 8.270 nan 0.000 0.437 158 A N -0.140 122.651 122.820 -0.049 0.000 1.933 158 A HA -0.218 4.102 4.320 0.000 0.000 0.218 158 A C 2.000 179.572 177.584 -0.020 0.000 1.175 158 A CA 1.401 53.407 52.037 -0.050 0.000 0.628 158 A CB -0.835 18.151 19.000 -0.024 0.000 0.814 158 A HN 0.646 nan 8.150 nan 0.000 0.444 159 Y N 0.590 120.850 120.300 -0.067 0.000 2.133 159 Y HA -0.141 4.409 4.550 0.000 0.000 0.287 159 Y C 1.927 177.832 175.900 0.008 0.000 1.134 159 Y CA 1.868 59.950 58.100 -0.030 0.000 1.133 159 Y CB -0.438 37.985 38.460 -0.061 0.000 0.987 159 Y HN 0.190 nan 8.280 nan 0.000 0.502 160 L N 0.170 121.350 121.223 -0.071 0.000 2.079 160 L HA -0.229 4.111 4.340 0.000 0.000 0.210 160 L C 2.149 178.954 176.870 -0.108 0.000 1.081 160 L CA 2.009 56.807 54.840 -0.069 0.000 0.752 160 L CB -0.501 41.627 42.059 0.116 0.000 0.896 160 L HN 0.336 nan 8.230 nan 0.000 0.433 161 E N -0.858 119.160 120.200 -0.303 0.000 2.400 161 E HA 0.026 4.376 4.350 0.000 0.000 0.195 161 E C 1.700 178.156 176.600 -0.240 0.000 1.012 161 E CA 0.433 56.514 56.400 -0.532 0.000 0.875 161 E CB 0.277 29.512 29.700 -0.775 0.000 0.859 161 E HN 0.519 nan 8.360 nan 0.000 0.498 162 G N 0.597 109.292 108.800 -0.175 0.000 2.606 162 G HA2 -0.087 3.873 3.960 0.000 0.000 0.213 162 G HA3 -0.087 3.873 3.960 0.000 0.000 0.213 162 G C 1.336 176.200 174.900 -0.061 0.000 2.020 162 G CA 0.361 45.405 45.100 -0.092 0.000 0.814 162 G HN 0.017 nan 8.290 nan 0.000 0.685 163 T N 0.408 114.938 114.554 -0.040 0.000 2.721 163 T HA -0.263 4.087 4.350 0.000 0.000 0.268 163 T C 2.269 176.968 174.700 -0.001 0.000 1.038 163 T CA 1.578 63.723 62.100 0.076 0.000 1.145 163 T CB -0.651 68.288 68.868 0.118 0.000 0.858 163 T HN 0.366 nan 8.240 nan 0.000 0.459 164 c N 0.885 119.246 118.600 -0.397 0.000 2.436 164 c HA -0.051 4.519 4.570 0.000 0.000 0.277 164 c C 2.785 176.868 174.090 -0.012 0.000 1.241 164 c CA 0.657 56.808 56.329 -0.297 0.000 1.721 164 c CB -1.205 41.004 42.510 -0.502 0.000 2.043 164 c HN 0.406 nan 8.230 nan 0.000 0.472 165 V N 0.696 120.604 119.914 -0.010 0.000 2.358 165 V HA -0.183 3.938 4.120 0.000 0.000 0.246 165 V C 2.369 178.456 176.094 -0.012 0.000 1.047 165 V CA 2.386 64.706 62.300 0.034 0.000 1.035 165 V CB -0.803 31.081 31.823 0.102 0.000 0.658 165 V HN 0.603 nan 8.190 nan 0.000 0.452 166 E N -1.171 119.028 120.200 -0.002 0.000 2.077 166 E HA -0.243 4.107 4.350 0.000 0.000 0.193 166 E C 2.000 178.459 176.600 -0.234 0.000 0.989 166 E CA 1.741 58.093 56.400 -0.081 0.000 0.800 166 E CB -0.191 29.483 29.700 -0.044 0.000 0.746 166 E HN 0.717 nan 8.360 nan 0.000 0.452 167 W N 0.347 121.513 121.300 -0.224 0.000 2.518 167 W HA 0.013 4.673 4.660 0.000 0.000 0.273 167 W C 1.999 178.111 176.519 -0.678 0.000 1.247 167 W CA 0.044 57.109 57.345 -0.466 0.000 1.288 167 W CB -0.336 28.915 29.460 -0.349 0.000 1.107 167 W HN 0.114 nan 8.180 nan 0.000 0.586 168 L N 1.232 122.362 121.223 -0.156 0.000 2.017 168 L HA -0.140 4.200 4.340 0.000 0.000 0.208 168 L C 2.258 178.894 176.870 -0.389 0.000 1.073 168 L CA 1.944 56.688 54.840 -0.160 0.000 0.745 168 L CB -0.860 41.147 42.059 -0.087 0.000 0.894 168 L HN -0.077 nan 8.230 nan 0.000 0.432 169 R N -0.732 119.532 120.500 -0.393 0.000 2.105 169 R HA -0.180 4.160 4.340 0.000 0.000 0.239 169 R C 2.473 178.539 176.300 -0.390 0.000 1.135 169 R CA 1.640 57.455 56.100 -0.475 0.000 0.967 169 R CB -0.475 29.737 30.300 -0.146 0.000 0.861 169 R HN 0.438 nan 8.270 nan 0.000 0.442 170 R N 0.181 120.429 120.500 -0.420 0.000 2.073 170 R HA -0.179 4.161 4.340 0.000 0.000 0.234 170 R C 1.746 177.884 176.300 -0.271 0.000 1.134 170 R CA 1.587 57.447 56.100 -0.401 0.000 0.952 170 R CB -0.245 29.655 30.300 -0.666 0.000 0.850 170 R HN 0.178 nan 8.270 nan 0.000 0.433 171 Y N 1.161 121.308 120.300 -0.255 0.000 2.114 171 Y HA -0.168 4.382 4.550 0.000 0.000 0.284 171 Y C 2.293 177.822 175.900 -0.618 0.000 1.143 171 Y CA 0.964 58.842 58.100 -0.370 0.000 1.135 171 Y CB -0.847 37.374 38.460 -0.399 0.000 0.980 171 Y HN 0.030 nan 8.280 nan 0.000 0.499 172 L N -0.180 120.759 121.223 -0.474 0.000 2.129 172 L HA -0.258 4.082 4.340 0.000 0.000 0.212 172 L C 2.461 179.139 176.870 -0.320 0.000 1.087 172 L CA 1.764 56.254 54.840 -0.585 0.000 0.757 172 L CB -0.414 41.049 42.059 -0.993 0.000 0.896 172 L HN 0.302 nan 8.230 nan 0.000 0.434 173 E N -0.127 119.961 120.200 -0.187 0.000 2.051 173 E HA -0.156 4.194 4.350 0.000 0.000 0.189 173 E C 1.886 178.447 176.600 -0.066 0.000 0.979 173 E CA 0.703 57.093 56.400 -0.016 0.000 0.803 173 E CB 0.214 29.938 29.700 0.041 0.000 0.761 173 E HN 0.429 nan 8.360 nan 0.000 0.451 174 N N -0.125 118.523 118.700 -0.087 0.000 2.244 174 N HA -0.075 4.665 4.740 0.000 0.000 0.183 174 N C 1.261 176.736 175.510 -0.058 0.000 1.016 174 N CA 1.255 54.299 53.050 -0.011 0.000 0.866 174 N CB -0.090 38.461 38.487 0.107 0.000 0.980 174 N HN 0.159 nan 8.380 nan 0.000 0.430 175 G N 0.923 109.505 108.800 -0.363 0.000 3.707 175 G HA2 0.021 3.981 3.960 0.000 0.000 0.286 175 G HA3 0.021 3.981 3.960 0.000 0.000 0.286 175 G C 1.196 175.861 174.900 -0.393 0.000 1.112 175 G CA -0.247 44.494 45.100 -0.597 0.000 0.861 175 G HN 0.343 nan 8.290 nan 0.000 0.534 176 K N 0.365 120.643 120.400 -0.203 0.000 2.107 176 K HA -0.211 4.109 4.320 0.000 0.000 0.211 176 K C 1.704 178.270 176.600 -0.057 0.000 1.049 176 K CA 1.659 57.888 56.287 -0.097 0.000 0.927 176 K CB -0.092 32.398 32.500 -0.016 0.000 0.714 176 K HN 0.132 nan 8.250 nan 0.000 0.452 177 E N 0.543 120.720 120.200 -0.037 0.000 2.171 177 E HA -0.166 4.184 4.350 0.000 0.000 0.197 177 E C 1.941 178.537 176.600 -0.006 0.000 0.997 177 E CA 2.245 58.644 56.400 -0.002 0.000 0.810 177 E CB -0.141 29.572 29.700 0.022 0.000 0.738 177 E HN 0.757 nan 8.360 nan 0.000 0.467 178 T N -3.357 111.171 114.554 -0.042 0.000 3.056 178 T HA 0.163 4.513 4.350 0.000 0.000 0.243 178 T C 1.939 176.584 174.700 -0.092 0.000 0.995 178 T CA -0.036 62.028 62.100 -0.061 0.000 1.091 178 T CB -0.407 68.442 68.868 -0.032 0.000 0.990 178 T HN 0.043 nan 8.240 nan 0.000 0.464 179 L N 0.710 121.846 121.223 -0.146 0.000 2.141 179 L HA 0.068 4.408 4.340 0.000 0.000 0.209 179 L C 2.398 179.296 176.870 0.047 0.000 1.094 179 L CA 1.280 56.057 54.840 -0.105 0.000 0.763 179 L CB -0.583 41.249 42.059 -0.379 0.000 0.908 179 L HN 0.338 nan 8.230 nan 0.000 0.437 180 Q N -0.428 119.393 119.800 0.036 0.000 2.204 180 Q HA 0.143 4.483 4.340 0.000 0.000 0.209 180 Q C 0.286 176.388 176.000 0.169 0.000 0.861 180 Q CA -0.122 55.772 55.803 0.152 0.000 0.971 180 Q CB 0.696 29.515 28.738 0.136 0.000 1.095 180 Q HN 0.260 nan 8.270 nan 0.000 0.486 181 R N 1.108 121.700 120.500 0.154 0.000 2.589 181 R HA 0.340 4.680 4.340 0.000 0.000 0.293 181 R C -0.731 175.718 176.300 0.247 0.000 0.963 181 R CA -0.146 56.047 56.100 0.155 0.000 0.905 181 R CB 1.313 31.669 30.300 0.094 0.000 1.144 181 R HN 0.004 nan 8.270 nan 0.000 0.459 182 T N -0.259 114.443 114.554 0.247 0.000 2.859 182 T HA 0.381 4.731 4.350 0.000 0.000 0.281 182 T C -0.731 174.155 174.700 0.311 0.000 1.005 182 T CA -0.982 61.321 62.100 0.337 0.000 1.025 182 T CB 1.686 70.715 68.868 0.268 0.000 0.977 182 T HN 0.376 nan 8.240 nan 0.000 0.458 183 D N 1.862 122.501 120.400 0.399 0.000 2.414 183 D HA 0.555 5.195 4.640 0.000 0.000 0.232 183 D C 0.078 176.539 176.300 0.267 0.000 1.070 183 D CA -0.213 53.962 54.000 0.292 0.000 0.839 183 D CB 1.319 42.291 40.800 0.286 0.000 1.079 183 D HN 0.908 nan 8.370 nan 0.000 0.521 184 A N 3.960 126.886 122.820 0.176 0.000 2.445 184 A HA 0.443 4.763 4.320 0.000 0.000 0.242 184 A C -2.057 175.534 177.584 0.011 0.000 1.075 184 A CA -0.929 51.151 52.037 0.073 0.000 0.777 184 A CB -0.093 18.961 19.000 0.091 0.000 1.013 184 A HN 0.348 nan 8.150 nan 0.000 0.493 185 P HA 0.154 nan 4.420 nan 0.000 0.271 185 P C -0.978 176.370 177.300 0.079 0.000 1.216 185 P CA -0.005 63.102 63.100 0.012 0.000 0.776 185 P CB 0.554 32.106 31.700 -0.248 0.000 0.881 186 K N 1.761 122.258 120.400 0.162 0.000 2.276 186 K HA 0.371 4.691 4.320 0.000 0.000 0.285 186 K C 0.611 177.333 176.600 0.204 0.000 1.062 186 K CA -0.319 56.058 56.287 0.150 0.000 0.918 186 K CB 0.577 33.163 32.500 0.144 0.000 1.055 186 K HN 0.502 nan 8.250 nan 0.000 0.477 187 T N 0.194 114.854 114.554 0.175 0.000 2.912 187 T HA 0.513 4.863 4.350 0.000 0.000 0.288 187 T C -0.476 174.391 174.700 0.279 0.000 1.030 187 T CA -0.861 61.361 62.100 0.203 0.000 1.020 187 T CB 1.519 70.441 68.868 0.090 0.000 1.056 187 T HN 0.825 nan 8.240 nan 0.000 0.480 188 H N 0.774 119.953 119.070 0.182 0.000 2.932 188 H HA 0.578 5.134 4.556 0.000 0.000 0.307 188 H C -1.998 173.514 175.328 0.306 0.000 1.391 188 H CA -1.207 54.946 56.048 0.176 0.000 1.130 188 H CB 1.570 31.396 29.762 0.107 0.000 1.836 188 H HN 0.805 nan 8.280 nan 0.000 0.522 189 M N 1.911 121.717 119.600 0.343 0.000 2.464 189 M HA 0.415 4.895 4.480 0.000 0.000 0.308 189 M C -1.159 175.483 176.300 0.571 0.000 1.127 189 M CA -0.476 55.072 55.300 0.413 0.000 0.913 189 M CB 2.331 35.238 32.600 0.512 0.000 1.689 189 M HN 0.897 nan 8.290 nan 0.000 0.445 190 T N -0.680 114.120 114.554 0.411 0.000 2.908 190 T HA 0.481 4.831 4.350 0.000 0.000 0.290 190 T C -1.001 173.492 174.700 -0.345 0.000 1.034 190 T CA -0.709 61.507 62.100 0.194 0.000 1.010 190 T CB 1.515 70.592 68.868 0.347 0.000 1.068 190 T HN 0.719 nan 8.240 nan 0.000 0.481 191 H N 1.594 120.137 119.070 -0.879 0.000 2.481 191 H HA 0.330 4.886 4.556 0.000 0.000 0.333 191 H C -1.023 173.722 175.328 -0.972 0.000 1.066 191 H CA -0.508 54.907 56.048 -1.055 0.000 1.209 191 H CB 0.808 29.746 29.762 -1.372 0.000 1.445 191 H HN 0.744 nan 8.280 nan 0.000 0.488 192 H N 3.455 122.300 119.070 -0.375 0.000 3.036 192 H HA 0.259 4.815 4.556 0.000 0.000 0.295 192 H C -0.164 175.029 175.328 -0.224 0.000 1.124 192 H CA -0.606 55.332 56.048 -0.183 0.000 1.507 192 H CB 0.975 30.635 29.762 -0.170 0.000 1.591 192 H HN 0.686 nan 8.280 nan 0.000 0.510 193 A N 2.272 125.084 122.820 -0.013 0.000 2.540 193 A HA 0.193 4.513 4.320 0.000 0.000 0.239 193 A C 1.418 178.977 177.584 -0.043 0.000 1.061 193 A CA 0.195 52.213 52.037 -0.032 0.000 0.758 193 A CB 0.168 19.191 19.000 0.038 0.000 0.991 193 A HN 0.594 nan 8.150 nan 0.000 0.502 194 V N 0.144 120.015 119.914 -0.072 0.000 3.635 194 V HA 0.396 4.516 4.120 0.000 0.000 0.266 194 V C 0.632 176.689 176.094 -0.061 0.000 1.316 194 V CA 1.024 63.284 62.300 -0.066 0.000 1.060 194 V CB -1.394 30.378 31.823 -0.085 0.000 0.820 194 V HN 1.556 nan 8.190 nan 0.000 0.447 195 S N -0.899 114.762 115.700 -0.065 0.000 2.683 195 S HA 0.335 4.805 4.470 0.000 0.000 0.269 195 S C -0.038 174.504 174.600 -0.096 0.000 1.165 195 S CA 0.324 58.469 58.200 -0.093 0.000 0.840 195 S CB 1.083 64.218 63.200 -0.109 0.000 1.169 195 S HN 0.142 nan 8.310 nan 0.000 0.490 196 D N -1.057 119.229 120.400 -0.190 0.000 2.355 196 D HA 0.197 4.837 4.640 0.000 0.000 0.218 196 D C 1.170 177.468 176.300 -0.004 0.000 1.004 196 D CA 0.956 54.871 54.000 -0.141 0.000 0.880 196 D CB -0.035 40.637 40.800 -0.214 0.000 0.911 196 D HN 0.638 nan 8.370 nan 0.000 0.528 197 H N -1.784 117.276 119.070 -0.016 0.000 2.855 197 H HA 0.308 4.864 4.556 0.000 0.000 0.259 197 H C 0.024 175.330 175.328 -0.036 0.000 0.972 197 H CA -0.198 55.839 56.048 -0.019 0.000 1.213 197 H CB 0.771 30.523 29.762 -0.017 0.000 1.451 197 H HN -0.030 nan 8.280 nan 0.000 0.484 198 E N 0.566 120.795 120.200 0.049 0.000 2.299 198 E HA 0.703 5.054 4.350 0.000 0.000 0.265 198 E C -1.094 175.445 176.600 -0.101 0.000 0.911 198 E CA -0.837 55.539 56.400 -0.038 0.000 0.789 198 E CB 2.567 32.233 29.700 -0.057 0.000 1.246 198 E HN 0.284 nan 8.360 nan 0.000 0.427 199 A N 0.841 123.541 122.820 -0.200 0.000 2.549 199 A HA 0.675 4.995 4.320 0.000 0.000 0.297 199 A C -0.917 176.402 177.584 -0.443 0.000 1.061 199 A CA -0.794 51.041 52.037 -0.338 0.000 0.690 199 A CB 1.579 20.297 19.000 -0.470 0.000 1.287 199 A HN 0.448 nan 8.150 nan 0.000 0.402 200 T N 2.392 116.687 114.554 -0.431 0.000 2.799 200 T HA 0.537 4.887 4.350 0.000 0.000 0.286 200 T C -0.287 174.122 174.700 -0.486 0.000 0.973 200 T CA 0.031 61.899 62.100 -0.386 0.000 1.035 200 T CB 0.221 68.957 68.868 -0.220 0.000 0.932 200 T HN 0.419 nan 8.240 nan 0.000 0.469 201 L N 3.668 124.596 121.223 -0.491 0.000 2.296 201 L HA 0.586 4.926 4.340 0.000 0.000 0.286 201 L C 0.370 177.178 176.870 -0.103 0.000 1.023 201 L CA -0.753 53.861 54.840 -0.377 0.000 0.812 201 L CB 1.392 43.198 42.059 -0.423 0.000 1.223 201 L HN 0.426 nan 8.230 nan 0.000 0.421 202 R N 2.830 123.357 120.500 0.044 0.000 2.393 202 R HA 0.421 4.761 4.340 0.000 0.000 0.315 202 R C -1.263 175.121 176.300 0.141 0.000 0.952 202 R CA -0.443 55.671 56.100 0.024 0.000 0.842 202 R CB 1.576 31.699 30.300 -0.295 0.000 1.163 202 R HN 0.698 nan 8.270 nan 0.000 0.450 203 c N 6.869 125.577 118.600 0.180 0.000 2.255 203 c HA 0.541 5.111 4.570 0.000 0.000 0.326 203 c C -0.951 173.124 174.090 -0.026 0.000 1.258 203 c CA -0.676 55.696 56.329 0.072 0.000 1.676 203 c CB -0.745 41.667 42.510 -0.164 0.000 2.314 203 c HN 0.875 nan 8.230 nan 0.000 0.509 204 W N 4.428 125.674 121.300 -0.091 0.000 2.469 204 W HA 0.609 5.269 4.660 0.000 0.000 0.320 204 W C 0.051 176.597 176.519 0.046 0.000 1.086 204 W CA -0.414 56.922 57.345 -0.016 0.000 1.211 204 W CB 1.303 30.615 29.460 -0.247 0.000 1.298 204 W HN 0.900 nan 8.180 nan 0.000 0.525 205 A N 4.507 127.568 122.820 0.403 0.000 2.332 205 A HA 0.865 5.185 4.320 0.000 0.000 0.300 205 A C -1.340 176.598 177.584 0.590 0.000 1.153 205 A CA -0.575 51.650 52.037 0.315 0.000 0.764 205 A CB 0.530 19.541 19.000 0.018 0.000 1.174 205 A HN 0.693 nan 8.150 nan 0.000 0.467 206 L N 1.037 122.570 121.223 0.516 0.000 2.333 206 L HA 0.607 4.947 4.340 0.000 0.000 0.263 206 L C 1.043 178.120 176.870 0.345 0.000 1.014 206 L CA -0.901 54.203 54.840 0.441 0.000 0.820 206 L CB 1.964 44.217 42.059 0.324 0.000 1.352 206 L HN 0.830 nan 8.230 nan 0.000 0.421 207 S N 1.051 116.843 115.700 0.152 0.000 3.549 207 S HA -0.214 4.256 4.470 0.000 0.000 0.366 207 S C -0.254 174.440 174.600 0.158 0.000 1.012 207 S CA 0.723 58.970 58.200 0.078 0.000 1.141 207 S CB -1.222 62.032 63.200 0.089 0.000 0.910 207 S HN 0.462 nan 8.310 nan 0.000 0.471 208 F N -0.542 119.493 119.950 0.141 0.000 2.450 208 F HA 0.830 5.357 4.527 0.000 0.000 0.328 208 F C -0.458 175.577 175.800 0.391 0.000 1.068 208 F CA -1.398 56.673 58.000 0.118 0.000 1.007 208 F CB 0.640 39.520 39.000 -0.200 0.000 1.251 208 F HN 0.126 nan 8.300 nan 0.000 0.492 209 Y N 2.350 122.960 120.300 0.517 0.000 2.436 209 Y HA 0.438 4.988 4.550 0.000 0.000 0.327 209 Y C -2.906 173.309 175.900 0.524 0.000 1.138 209 Y CA -2.291 56.111 58.100 0.504 0.000 1.042 209 Y CB 2.233 40.897 38.460 0.339 0.000 1.302 209 Y HN 0.534 nan 8.280 nan 0.000 0.439 210 P HA 0.173 nan 4.420 nan 0.000 0.286 210 P C -0.085 177.173 177.300 -0.069 0.000 1.293 210 P CA 0.491 63.196 63.100 -0.658 0.000 0.770 210 P CB 0.981 32.313 31.700 -0.613 0.000 1.206 211 A N -0.935 121.598 122.820 -0.480 0.000 2.015 211 A HA -0.100 4.220 4.320 0.000 0.000 0.219 211 A C 1.162 178.731 177.584 -0.026 0.000 1.163 211 A CA 1.002 52.715 52.037 -0.540 0.000 0.646 211 A CB -1.102 17.082 19.000 -1.359 0.000 0.806 211 A HN 0.593 nan 8.150 nan 0.000 0.448 212 E N -0.002 120.122 120.200 -0.126 0.000 2.465 212 E HA 0.363 4.713 4.350 0.000 0.000 0.260 212 E C -0.495 176.084 176.600 -0.035 0.000 0.980 212 E CA 0.522 56.860 56.400 -0.104 0.000 0.927 212 E CB 0.004 29.601 29.700 -0.173 0.000 0.934 212 E HN 0.426 nan 8.360 nan 0.000 0.459 213 I N 2.619 123.166 120.570 -0.037 0.000 2.842 213 I HA 0.285 4.456 4.170 0.000 0.000 0.296 213 I C -1.484 174.583 176.117 -0.084 0.000 1.538 213 I CA -0.312 60.949 61.300 -0.065 0.000 0.994 213 I CB 2.131 39.988 38.000 -0.238 0.000 1.372 213 I HN 0.468 nan 8.210 nan 0.000 0.478 214 T N 6.537 121.036 114.554 -0.091 0.000 2.879 214 T HA 0.571 4.921 4.350 0.000 0.000 0.290 214 T C -0.900 173.747 174.700 -0.087 0.000 0.993 214 T CA -0.425 61.630 62.100 -0.075 0.000 0.975 214 T CB 1.259 70.094 68.868 -0.056 0.000 0.981 214 T HN 0.277 nan 8.240 nan 0.000 0.439 215 L N 3.278 124.448 121.223 -0.088 0.000 2.333 215 L HA 0.699 5.039 4.340 0.000 0.000 0.280 215 L C -0.112 176.699 176.870 -0.098 0.000 1.004 215 L CA -0.742 54.024 54.840 -0.123 0.000 0.820 215 L CB 1.898 43.877 42.059 -0.133 0.000 1.247 215 L HN 0.612 nan 8.230 nan 0.000 0.416 216 T N 0.147 114.631 114.554 -0.117 0.000 2.912 216 T HA 0.413 4.763 4.350 0.000 0.000 0.299 216 T C -1.225 173.448 174.700 -0.045 0.000 1.052 216 T CA -0.579 61.507 62.100 -0.024 0.000 0.996 216 T CB 1.503 70.387 68.868 0.026 0.000 1.070 216 T HN 0.331 nan 8.240 nan 0.000 0.465 217 W N 1.808 123.195 121.300 0.144 0.000 2.469 217 W HA 0.568 5.228 4.660 0.000 0.000 0.320 217 W C 0.304 176.936 176.519 0.188 0.000 1.086 217 W CA -0.553 56.903 57.345 0.185 0.000 1.211 217 W CB 1.222 30.778 29.460 0.161 0.000 1.298 217 W HN 0.415 nan 8.180 nan 0.000 0.525 218 Q N 2.854 122.976 119.800 0.536 0.000 2.394 218 Q HA 0.500 4.840 4.340 0.000 0.000 0.273 218 Q C -0.686 175.448 176.000 0.223 0.000 1.089 218 Q CA -1.286 54.703 55.803 0.311 0.000 0.812 218 Q CB 2.961 31.855 28.738 0.261 0.000 1.353 218 Q HN 0.234 nan 8.270 nan 0.000 0.438 219 R N 2.017 122.527 120.500 0.016 0.000 2.476 219 R HA 0.137 4.477 4.340 0.000 0.000 0.305 219 R C -1.147 175.054 176.300 -0.165 0.000 0.965 219 R CA -0.149 55.777 56.100 -0.289 0.000 0.867 219 R CB 0.722 30.789 30.300 -0.388 0.000 1.176 219 R HN 0.732 nan 8.270 nan 0.000 0.447 220 D N 3.258 123.562 120.400 -0.159 0.000 2.701 220 D HA -0.198 4.442 4.640 0.000 0.000 0.235 220 D C 0.734 177.019 176.300 -0.024 0.000 1.155 220 D CA 1.929 55.885 54.000 -0.073 0.000 0.649 220 D CB -0.899 39.852 40.800 -0.081 0.000 1.050 220 D HN 1.054 nan 8.370 nan 0.000 0.425 221 G N -0.742 108.065 108.800 0.011 0.000 2.143 221 G HA2 -0.316 3.644 3.960 0.000 0.000 0.249 221 G HA3 -0.316 3.644 3.960 0.000 0.000 0.249 221 G C 0.095 174.992 174.900 -0.004 0.000 0.981 221 G CA 0.576 45.687 45.100 0.017 0.000 0.665 221 G HN 0.486 nan 8.290 nan 0.000 0.528 222 E N 0.543 120.742 120.200 -0.000 0.000 2.292 222 E HA 0.498 4.848 4.350 0.000 0.000 0.272 222 E C -0.690 175.925 176.600 0.025 0.000 0.881 222 E CA -0.799 55.599 56.400 -0.003 0.000 0.754 222 E CB 0.980 30.676 29.700 -0.007 0.000 1.201 222 E HN 0.113 nan 8.360 nan 0.000 0.425 223 D N 2.152 122.564 120.400 0.021 0.000 2.571 223 D HA -0.022 4.618 4.640 0.000 0.000 0.231 223 D C -0.400 175.951 176.300 0.085 0.000 1.133 223 D CA 0.836 54.873 54.000 0.061 0.000 0.862 223 D CB 0.477 41.297 40.800 0.033 0.000 1.179 223 D HN 0.229 nan 8.370 nan 0.000 0.474 224 Q N 0.512 120.400 119.800 0.148 0.000 2.304 224 Q HA 0.317 4.657 4.340 0.000 0.000 0.270 224 Q C -0.017 176.077 176.000 0.156 0.000 1.035 224 Q CA -0.475 55.414 55.803 0.142 0.000 0.781 224 Q CB 1.305 30.148 28.738 0.175 0.000 1.261 224 Q HN 0.579 nan 8.270 nan 0.000 0.444 225 T N -0.676 113.939 114.554 0.101 0.000 2.969 225 T HA 0.179 4.529 4.350 0.000 0.000 0.250 225 T C 0.510 175.245 174.700 0.058 0.000 1.021 225 T CA -0.112 62.041 62.100 0.089 0.000 1.003 225 T CB 0.336 69.242 68.868 0.062 0.000 1.040 225 T HN 0.483 nan 8.240 nan 0.000 0.492 226 Q N 1.744 121.571 119.800 0.045 0.000 2.364 226 Q HA 0.117 4.457 4.340 0.000 0.000 0.267 226 Q C -0.323 175.679 176.000 0.003 0.000 0.999 226 Q CA 0.277 56.093 55.803 0.023 0.000 0.886 226 Q CB 0.304 29.055 28.738 0.021 0.000 1.243 226 Q HN 0.369 nan 8.270 nan 0.000 0.415 227 D N 0.799 121.190 120.400 -0.016 0.000 2.837 227 D HA -0.146 4.494 4.640 0.000 0.000 0.230 227 D C -0.276 175.974 176.300 -0.084 0.000 1.152 227 D CA 1.545 55.513 54.000 -0.053 0.000 0.736 227 D CB -1.431 39.325 40.800 -0.073 0.000 1.084 227 D HN 0.705 nan 8.370 nan 0.000 0.429 228 T N -2.788 111.747 114.554 -0.032 0.000 2.916 228 T HA 0.668 5.018 4.350 0.000 0.000 0.292 228 T C -0.523 174.205 174.700 0.046 0.000 1.064 228 T CA -0.860 61.234 62.100 -0.009 0.000 1.011 228 T CB 3.579 72.498 68.868 0.086 0.000 1.152 228 T HN 0.135 nan 8.240 nan 0.000 0.510 229 E N 1.086 121.350 120.200 0.107 0.000 2.290 229 E HA 0.561 4.911 4.350 0.000 0.000 0.274 229 E C -1.872 174.781 176.600 0.089 0.000 0.889 229 E CA -0.825 55.632 56.400 0.096 0.000 0.760 229 E CB 1.804 31.590 29.700 0.143 0.000 1.206 229 E HN 0.671 nan 8.360 nan 0.000 0.419 230 L N 5.211 126.406 121.223 -0.047 0.000 2.349 230 L HA 0.444 4.784 4.340 0.000 0.000 0.278 230 L C -0.240 176.441 176.870 -0.316 0.000 0.996 230 L CA -1.035 53.718 54.840 -0.145 0.000 0.825 230 L CB 1.786 43.810 42.059 -0.059 0.000 1.243 230 L HN 0.488 nan 8.230 nan 0.000 0.412 231 V N -0.136 119.409 119.914 -0.615 0.000 2.904 231 V HA 0.458 4.578 4.120 0.000 0.000 0.305 231 V C 0.255 176.139 176.094 -0.350 0.000 1.067 231 V CA -0.879 61.070 62.300 -0.586 0.000 1.044 231 V CB 1.189 32.435 31.823 -0.961 0.000 1.050 231 V HN 0.567 nan 8.190 nan 0.000 0.475 232 E N 1.525 121.585 120.200 -0.232 0.000 2.398 232 E HA 0.182 4.532 4.350 0.000 0.000 0.263 232 E C 0.338 176.881 176.600 -0.096 0.000 1.046 232 E CA 0.095 56.414 56.400 -0.134 0.000 0.908 232 E CB 0.579 30.221 29.700 -0.096 0.000 0.963 232 E HN 0.862 nan 8.360 nan 0.000 0.431 233 T N 3.691 118.228 114.554 -0.028 0.000 2.934 233 T HA 0.130 4.480 4.350 0.000 0.000 0.306 233 T C 0.626 175.374 174.700 0.079 0.000 1.042 233 T CA 0.253 62.394 62.100 0.068 0.000 1.145 233 T CB 0.156 69.070 68.868 0.077 0.000 0.982 233 T HN 0.356 nan 8.240 nan 0.000 0.544 234 R N 3.017 123.599 120.500 0.137 0.000 2.795 234 R HA 0.597 4.937 4.340 0.000 0.000 0.275 234 R C -3.288 173.112 176.300 0.167 0.000 0.981 234 R CA -2.451 53.727 56.100 0.130 0.000 0.917 234 R CB 1.471 31.806 30.300 0.058 0.000 1.202 234 R HN 0.281 nan 8.270 nan 0.000 0.469 235 P HA 0.107 nan 4.420 nan 0.000 0.279 235 P C -0.124 177.078 177.300 -0.163 0.000 1.239 235 P CA -0.209 62.779 63.100 -0.187 0.000 0.789 235 P CB 1.755 33.368 31.700 -0.145 0.000 0.933 236 A N 2.816 125.482 122.820 -0.256 0.000 1.970 236 A HA 0.303 4.623 4.320 0.000 0.000 0.216 236 A C 1.642 179.157 177.584 -0.114 0.000 1.170 236 A CA 1.569 53.526 52.037 -0.133 0.000 0.645 236 A CB -1.172 17.746 19.000 -0.137 0.000 0.816 236 A HN 0.692 nan 8.150 nan 0.000 0.447 237 G N -0.249 108.453 108.800 -0.162 0.000 2.231 237 G HA2 -0.207 3.753 3.960 0.000 0.000 0.206 237 G HA3 -0.207 3.753 3.960 0.000 0.000 0.206 237 G C 0.210 175.044 174.900 -0.109 0.000 0.996 237 G CA 0.687 45.720 45.100 -0.112 0.000 0.645 237 G HN 0.783 nan 8.290 nan 0.000 0.498 238 D N -0.257 120.067 120.400 -0.127 0.000 2.501 238 D HA 0.472 5.112 4.640 0.000 0.000 0.226 238 D C 1.628 177.860 176.300 -0.114 0.000 1.198 238 D CA 0.416 54.357 54.000 -0.099 0.000 0.830 238 D CB -0.130 40.627 40.800 -0.073 0.000 1.014 238 D HN 1.520 nan 8.370 nan 0.000 0.496 239 G N -0.064 108.635 108.800 -0.168 0.000 2.232 239 G HA2 -0.256 3.704 3.960 0.000 0.000 0.226 239 G HA3 -0.256 3.704 3.960 0.000 0.000 0.226 239 G C 0.548 175.319 174.900 -0.215 0.000 0.996 239 G CA 0.335 45.351 45.100 -0.140 0.000 0.626 239 G HN 0.816 nan 8.290 nan 0.000 0.509 240 T N -1.315 113.048 114.554 -0.319 0.000 2.922 240 T HA 0.816 5.166 4.350 0.000 0.000 0.281 240 T C -0.084 174.101 174.700 -0.860 0.000 1.005 240 T CA -0.732 61.170 62.100 -0.331 0.000 0.982 240 T CB 2.127 70.924 68.868 -0.118 0.000 1.158 240 T HN 0.410 nan 8.240 nan 0.000 0.566 241 F N -0.310 119.380 119.950 -0.434 0.000 2.618 241 F HA 0.651 5.178 4.527 0.000 0.000 0.332 241 F C 0.395 175.672 175.800 -0.872 0.000 1.061 241 F CA -1.018 56.589 58.000 -0.654 0.000 0.974 241 F CB 2.164 40.707 39.000 -0.762 0.000 1.310 241 F HN 0.588 nan 8.300 nan 0.000 0.491 242 Q N 0.635 120.310 119.800 -0.208 0.000 2.501 242 Q HA 0.669 5.009 4.340 0.000 0.000 0.288 242 Q C -1.569 174.660 176.000 0.381 0.000 1.051 242 Q CA -1.374 54.538 55.803 0.183 0.000 0.788 242 Q CB 3.819 32.708 28.738 0.252 0.000 1.469 242 Q HN 0.538 nan 8.270 nan 0.000 0.416 243 K N 1.094 121.781 120.400 0.478 0.000 2.622 243 K HA 0.421 4.741 4.320 0.000 0.000 0.273 243 K C -2.098 174.607 176.600 0.176 0.000 0.957 243 K CA -0.572 55.849 56.287 0.224 0.000 0.861 243 K CB 1.816 34.468 32.500 0.254 0.000 1.405 243 K HN 0.773 nan 8.250 nan 0.000 0.406 244 W N 1.186 122.401 121.300 -0.140 0.000 3.107 244 W HA 0.813 5.473 4.660 0.000 0.000 0.331 244 W C -1.838 174.559 176.519 -0.204 0.000 1.204 244 W CA -1.071 56.075 57.345 -0.332 0.000 1.184 244 W CB 1.355 30.260 29.460 -0.925 0.000 1.421 244 W HN 0.675 nan 8.180 nan 0.000 0.544 245 A N 1.556 124.579 122.820 0.339 0.000 2.371 245 A HA 0.915 5.235 4.320 0.000 0.000 0.311 245 A C -1.210 176.803 177.584 0.716 0.000 1.068 245 A CA -0.551 51.742 52.037 0.426 0.000 0.744 245 A CB 1.398 20.515 19.000 0.195 0.000 1.239 245 A HN 1.253 nan 8.150 nan 0.000 0.435 246 A N 0.838 124.036 122.820 0.631 0.000 2.454 246 A HA 0.859 5.179 4.320 0.000 0.000 0.302 246 A C -1.129 176.382 177.584 -0.122 0.000 1.079 246 A CA -0.625 51.580 52.037 0.280 0.000 0.731 246 A CB 1.718 20.778 19.000 0.100 0.000 1.299 246 A HN 2.097 nan 8.150 nan 0.000 0.413 247 V N 1.741 121.318 119.914 -0.561 0.000 2.888 247 V HA 0.612 4.732 4.120 0.000 0.000 0.309 247 V C -1.197 174.544 176.094 -0.588 0.000 1.114 247 V CA -0.468 61.411 62.300 -0.702 0.000 0.940 247 V CB 2.143 33.211 31.823 -1.257 0.000 1.021 247 V HN 0.856 nan 8.190 nan 0.000 0.426 248 V N 6.828 126.490 119.914 -0.420 0.000 2.439 248 V HA 0.689 4.809 4.120 0.000 0.000 0.282 248 V C 0.029 175.874 176.094 -0.416 0.000 1.039 248 V CA 0.138 62.222 62.300 -0.359 0.000 0.913 248 V CB 1.444 33.138 31.823 -0.216 0.000 0.983 248 V HN 0.988 nan 8.190 nan 0.000 0.460 249 V N 3.465 123.107 119.914 -0.452 0.000 3.130 249 V HA 0.768 4.888 4.120 0.000 0.000 0.310 249 V C -3.012 172.949 176.094 -0.222 0.000 1.158 249 V CA -2.947 59.089 62.300 -0.440 0.000 1.029 249 V CB 2.325 33.646 31.823 -0.837 0.000 1.057 249 V HN 0.628 nan 8.190 nan 0.000 0.436 250 P HA 0.331 nan 4.420 nan 0.000 0.276 250 P C -0.262 177.028 177.300 -0.017 0.000 1.230 250 P CA 0.277 63.360 63.100 -0.028 0.000 0.776 250 P CB 0.716 32.424 31.700 0.014 0.000 0.888 251 S N 2.145 117.849 115.700 0.007 0.000 2.558 251 S HA 0.319 4.789 4.470 0.000 0.000 0.288 251 S C 1.622 176.261 174.600 0.065 0.000 1.318 251 S CA 0.997 59.222 58.200 0.042 0.000 1.056 251 S CB -0.256 62.985 63.200 0.070 0.000 0.853 251 S HN 0.911 nan 8.310 nan 0.000 0.505 252 G N 1.806 110.662 108.800 0.094 0.000 2.268 252 G HA2 -0.227 3.733 3.960 0.000 0.000 0.240 252 G HA3 -0.227 3.733 3.960 0.000 0.000 0.240 252 G C 0.562 175.532 174.900 0.117 0.000 1.010 252 G CA -0.014 45.145 45.100 0.099 0.000 0.618 252 G HN 0.577 nan 8.290 nan 0.000 0.516 253 Q N 0.445 120.317 119.800 0.120 0.000 2.280 253 Q HA 0.299 4.639 4.340 0.000 0.000 0.201 253 Q C 1.837 177.995 176.000 0.264 0.000 0.890 253 Q CA 0.784 56.691 55.803 0.173 0.000 0.947 253 Q CB 0.353 29.202 28.738 0.184 0.000 1.081 253 Q HN 0.692 nan 8.270 nan 0.000 0.502 254 E N 1.149 121.480 120.200 0.217 0.000 2.147 254 E HA -0.223 4.127 4.350 0.000 0.000 0.199 254 E C 1.578 178.414 176.600 0.393 0.000 1.005 254 E CA 1.316 57.874 56.400 0.263 0.000 0.810 254 E CB -0.085 29.791 29.700 0.294 0.000 0.736 254 E HN 0.447 nan 8.360 nan 0.000 0.460 255 Q N -0.059 119.930 119.800 0.316 0.000 2.364 255 Q HA -0.079 4.261 4.340 0.000 0.000 0.209 255 Q C 1.845 177.973 176.000 0.214 0.000 0.977 255 Q CA 0.744 56.699 55.803 0.253 0.000 0.885 255 Q CB -0.089 28.751 28.738 0.170 0.000 0.941 255 Q HN 0.243 nan 8.270 nan 0.000 0.464 256 R N -0.516 120.114 120.500 0.216 0.000 2.193 256 R HA -0.020 4.320 4.340 0.000 0.000 0.213 256 R C -0.109 176.146 176.300 -0.075 0.000 1.055 256 R CA 0.484 56.591 56.100 0.011 0.000 0.995 256 R CB 0.218 30.415 30.300 -0.171 0.000 0.893 256 R HN 0.161 nan 8.270 nan 0.000 0.459 257 Y N 0.484 120.882 120.300 0.164 0.000 2.323 257 Y HA 0.227 4.777 4.550 0.000 0.000 0.331 257 Y C 0.574 176.698 175.900 0.373 0.000 1.092 257 Y CA -0.769 57.484 58.100 0.255 0.000 1.150 257 Y CB 1.577 40.126 38.460 0.149 0.000 1.200 257 Y HN -0.115 nan 8.280 nan 0.000 0.472 258 T N -0.816 114.052 114.554 0.523 0.000 2.893 258 T HA 0.483 4.833 4.350 0.000 0.000 0.293 258 T C -1.005 173.697 174.700 0.003 0.000 1.027 258 T CA -0.880 61.359 62.100 0.231 0.000 0.988 258 T CB 1.219 70.113 68.868 0.045 0.000 1.043 258 T HN 0.788 nan 8.240 nan 0.000 0.461 259 c N 4.033 122.349 118.600 -0.474 0.000 2.329 259 c HA 0.602 5.172 4.570 0.000 0.000 0.329 259 c C -0.431 173.236 174.090 -0.706 0.000 1.275 259 c CA -0.389 55.415 56.329 -0.874 0.000 1.726 259 c CB -0.724 41.148 42.510 -1.063 0.000 2.291 259 c HN 0.994 nan 8.230 nan 0.000 0.514 260 H N 4.504 123.400 119.070 -0.290 0.000 2.539 260 H HA 0.473 5.029 4.556 0.000 0.000 0.332 260 H C -0.767 174.463 175.328 -0.163 0.000 1.031 260 H CA -0.263 55.689 56.048 -0.160 0.000 1.206 260 H CB 1.767 31.471 29.762 -0.098 0.000 1.446 260 H HN 0.520 nan 8.280 nan 0.000 0.496 261 V N 4.447 124.326 119.914 -0.059 0.000 2.384 261 V HA 0.221 4.341 4.120 0.000 0.000 0.287 261 V C -0.107 175.968 176.094 -0.032 0.000 1.020 261 V CA -0.749 61.505 62.300 -0.077 0.000 0.850 261 V CB 1.646 33.406 31.823 -0.105 0.000 0.987 261 V HN 0.711 nan 8.190 nan 0.000 0.436 262 Q N 3.255 123.034 119.800 -0.035 0.000 2.333 262 Q HA 0.716 5.056 4.340 0.000 0.000 0.267 262 Q C -1.144 174.865 176.000 0.015 0.000 1.012 262 Q CA -0.678 55.119 55.803 -0.010 0.000 0.824 262 Q CB 2.647 31.370 28.738 -0.025 0.000 1.290 262 Q HN 0.877 nan 8.270 nan 0.000 0.449 263 H N -0.117 118.900 119.070 -0.088 0.000 3.112 263 H HA 0.039 4.595 4.556 0.000 0.000 0.347 263 H C -0.069 175.236 175.328 -0.039 0.000 1.188 263 H CA -0.325 55.667 56.048 -0.093 0.000 1.240 263 H CB 1.542 31.223 29.762 -0.136 0.000 1.920 263 H HN 0.775 nan 8.280 nan 0.000 0.535 264 E N 2.441 122.395 120.200 -0.410 0.000 2.284 264 E HA -0.141 4.209 4.350 0.000 0.000 0.200 264 E C 1.321 177.919 176.600 -0.003 0.000 1.008 264 E CA 1.453 57.729 56.400 -0.206 0.000 0.829 264 E CB -0.209 29.327 29.700 -0.274 0.000 0.744 264 E HN 0.786 nan 8.360 nan 0.000 0.491 265 G N 0.111 109.045 108.800 0.222 0.000 2.985 265 G HA2 0.107 4.067 3.960 0.000 0.000 0.209 265 G HA3 0.107 4.067 3.960 0.000 0.000 0.209 265 G C 0.328 175.340 174.900 0.186 0.000 1.165 265 G CA -0.242 45.030 45.100 0.287 0.000 0.776 265 G HN 0.039 nan 8.290 nan 0.000 0.541 266 L N 0.360 121.671 121.223 0.147 0.000 2.305 266 L HA 0.334 4.674 4.340 0.000 0.000 0.284 266 L C -1.473 175.430 176.870 0.055 0.000 1.013 266 L CA -1.888 53.005 54.840 0.089 0.000 0.819 266 L CB 2.415 44.521 42.059 0.077 0.000 1.227 266 L HN -0.132 nan 8.230 nan 0.000 0.417 267 P HA -0.155 nan 4.420 nan 0.000 0.215 267 P C -0.568 176.747 177.300 0.024 0.000 1.157 267 P CA 1.368 64.487 63.100 0.031 0.000 0.874 267 P CB 0.158 31.876 31.700 0.030 0.000 0.790 268 K N -2.103 118.313 120.400 0.026 0.000 2.477 268 K HA 0.495 4.815 4.320 0.000 0.000 0.255 268 K C -2.999 173.617 176.600 0.027 0.000 0.952 268 K CA -2.377 53.924 56.287 0.023 0.000 0.826 268 K CB 1.491 34.004 32.500 0.022 0.000 1.331 268 K HN -0.266 nan 8.250 nan 0.000 0.437 269 P HA 0.039 nan 4.420 nan 0.000 0.269 269 P C -0.651 176.669 177.300 0.033 0.000 1.215 269 P CA -0.221 62.898 63.100 0.033 0.000 0.780 269 P CB 0.628 32.354 31.700 0.043 0.000 0.898 270 L N 1.390 122.621 121.223 0.013 0.000 2.343 270 L HA 0.442 4.782 4.340 0.000 0.000 0.275 270 L C 0.744 177.584 176.870 -0.050 0.000 1.056 270 L CA -0.282 54.553 54.840 -0.008 0.000 0.804 270 L CB 1.296 43.344 42.059 -0.019 0.000 1.203 270 L HN 0.338 nan 8.230 nan 0.000 0.440 271 T N 3.139 117.648 114.554 -0.076 0.000 2.841 271 T HA 0.645 4.995 4.350 0.000 0.000 0.285 271 T C -0.628 173.984 174.700 -0.147 0.000 0.991 271 T CA -0.432 61.547 62.100 -0.202 0.000 0.966 271 T CB 1.409 70.198 68.868 -0.131 0.000 0.962 271 T HN 0.131 nan 8.240 nan 0.000 0.438 272 L N 2.809 123.918 121.223 -0.191 0.000 2.346 272 L HA 0.734 5.074 4.340 0.000 0.000 0.274 272 L C 0.110 176.985 176.870 0.009 0.000 1.007 272 L CA -0.668 54.135 54.840 -0.061 0.000 0.818 272 L CB 1.807 43.846 42.059 -0.032 0.000 1.284 272 L HN 0.413 nan 8.230 nan 0.000 0.424 273 R N 1.536 122.094 120.500 0.098 0.000 2.604 273 R HA 0.223 4.563 4.340 0.000 0.000 0.281 273 R C -1.509 174.935 176.300 0.240 0.000 1.020 273 R CA -0.664 55.554 56.100 0.198 0.000 0.899 273 R CB 1.692 32.075 30.300 0.139 0.000 1.205 273 R HN 0.760 nan 8.270 nan 0.000 0.450 274 W N 6.806 128.205 121.300 0.165 0.000 2.264 274 W HA -0.006 4.654 4.660 0.000 0.000 0.331 274 W C 0.347 176.927 176.519 0.102 0.000 1.364 274 W CA 0.276 57.708 57.345 0.144 0.000 1.253 274 W CB 0.709 30.275 29.460 0.176 0.000 1.215 274 W HN 0.722 nan 8.180 nan 0.000 0.561 275 E N 0.000 119.735 120.200 -0.774 0.000 2.725 275 E HA 0.000 4.350 4.350 0.000 0.000 0.291 275 E CA 0.000 56.071 56.400 -0.548 0.000 0.976 275 E CB 0.000 29.302 29.700 -0.663 0.000 0.812 275 E HN 0.000 nan 8.360 nan 0.000 0.440