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 3fqn_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 3.959 3.960 -0.002 0.000 0.244 1 G C 0.000 174.799 174.900 -0.168 0.000 0.946 1 G CA 0.000 45.064 45.100 -0.060 0.000 0.502 2 S N 0.364 115.930 115.700 -0.222 0.000 2.614 2 S HA 0.689 5.158 4.470 -0.002 0.000 0.265 2 S C -0.618 173.683 174.600 -0.499 0.000 1.303 2 S CA -0.302 57.782 58.200 -0.193 0.000 1.000 2 S CB 0.554 63.699 63.200 -0.092 0.000 0.935 2 S HN 0.528 nan 8.310 nan 0.000 0.551 3 H N -0.179 118.891 119.070 0.001 0.000 2.985 3 H HA 0.617 5.172 4.556 -0.002 0.000 0.360 3 H C -0.752 174.572 175.328 -0.007 0.000 1.221 3 H CA -0.688 55.343 56.048 -0.028 0.000 1.121 3 H CB 1.926 31.610 29.762 -0.131 0.000 1.854 3 H HN 0.706 nan 8.280 nan 0.000 0.551 4 S N 0.849 116.649 115.700 0.166 0.000 2.564 4 S HA 0.594 5.063 4.470 -0.002 0.000 0.274 4 S C -0.713 173.998 174.600 0.185 0.000 1.124 4 S CA -0.963 57.335 58.200 0.164 0.000 0.869 4 S CB 2.743 66.063 63.200 0.200 0.000 1.105 4 S HN 0.601 nan 8.310 nan 0.000 0.472 5 M N 2.090 121.808 119.600 0.198 0.000 2.321 5 M HA 0.617 5.096 4.480 -0.002 0.000 0.315 5 M C -1.375 175.060 176.300 0.224 0.000 1.052 5 M CA -0.356 55.094 55.300 0.249 0.000 0.936 5 M CB 1.530 34.312 32.600 0.303 0.000 1.639 5 M HN 0.891 nan 8.290 nan 0.000 0.433 6 R N 3.171 123.775 120.500 0.173 0.000 2.673 6 R HA 0.525 4.864 4.340 -0.002 0.000 0.281 6 R C -2.056 174.104 176.300 -0.235 0.000 0.991 6 R CA -0.679 55.425 56.100 0.006 0.000 0.896 6 R CB 2.265 32.636 30.300 0.117 0.000 1.201 6 R HN 0.627 nan 8.270 nan 0.000 0.457 7 Y N 1.229 121.200 120.300 -0.549 0.000 2.446 7 Y HA 0.510 5.059 4.550 -0.001 0.000 0.345 7 Y C -0.612 174.787 175.900 -0.835 0.000 0.984 7 Y CA -0.606 57.146 58.100 -0.580 0.000 1.058 7 Y CB 1.701 39.749 38.460 -0.687 0.000 1.220 7 Y HN 0.393 nan 8.280 nan 0.000 0.455 8 F N 3.030 122.735 119.950 -0.408 0.000 2.529 8 F HA 0.606 5.132 4.527 -0.000 0.000 0.320 8 F C -1.213 174.262 175.800 -0.543 0.000 1.118 8 F CA -0.988 56.848 58.000 -0.274 0.000 0.915 8 F CB 1.296 40.243 39.000 -0.087 0.000 1.161 8 F HN 0.200 nan 8.300 nan 0.000 0.445 9 F N 0.634 120.705 119.950 0.201 0.000 2.529 9 F HA 0.630 5.156 4.527 -0.001 0.000 0.320 9 F C -0.228 175.608 175.800 0.059 0.000 1.118 9 F CA -0.858 57.214 58.000 0.120 0.000 0.915 9 F CB 2.424 41.636 39.000 0.354 0.000 1.161 9 F HN 0.217 nan 8.300 nan 0.000 0.445 10 T N 1.580 116.210 114.554 0.126 0.000 2.841 10 T HA 0.529 4.878 4.350 -0.002 0.000 0.285 10 T C -0.778 174.020 174.700 0.163 0.000 0.991 10 T CA -0.826 61.332 62.100 0.097 0.000 0.966 10 T CB 1.554 70.444 68.868 0.036 0.000 0.962 10 T HN 0.460 nan 8.240 nan 0.000 0.438 11 S N 2.086 117.912 115.700 0.209 0.000 2.502 11 S HA 0.671 5.140 4.470 -0.002 0.000 0.304 11 S C -0.528 174.170 174.600 0.163 0.000 1.097 11 S CA -0.710 57.657 58.200 0.280 0.000 1.045 11 S CB 1.380 64.798 63.200 0.364 0.000 1.019 11 S HN 0.521 nan 8.310 nan 0.000 0.481 12 V N 3.297 123.300 119.914 0.149 0.000 2.443 12 V HA 0.449 4.569 4.120 -0.002 0.000 0.293 12 V C 0.311 176.467 176.094 0.103 0.000 1.021 12 V CA -0.915 61.443 62.300 0.097 0.000 0.848 12 V CB 1.593 33.452 31.823 0.058 0.000 0.998 12 V HN 0.980 nan 8.190 nan 0.000 0.424 13 S N 5.619 121.383 115.700 0.108 0.000 2.585 13 S HA 0.485 4.954 4.470 -0.002 0.000 0.273 13 S C -0.014 174.629 174.600 0.071 0.000 1.339 13 S CA -0.629 57.635 58.200 0.107 0.000 1.028 13 S CB 0.816 64.101 63.200 0.143 0.000 0.906 13 S HN 0.602 nan 8.310 nan 0.000 0.528 14 R N 2.246 122.786 120.500 0.067 0.000 2.494 14 R HA 0.308 4.647 4.340 -0.002 0.000 0.284 14 R C -2.370 173.957 176.300 0.045 0.000 1.525 14 R CA -2.072 54.056 56.100 0.047 0.000 1.460 14 R CB 0.368 30.696 30.300 0.046 0.000 1.134 14 R HN 0.518 nan 8.270 nan 0.000 0.592 15 P HA -0.115 nan 4.420 nan 0.000 0.218 15 P C 1.389 178.709 177.300 0.033 0.000 1.148 15 P CA 1.191 64.318 63.100 0.045 0.000 0.822 15 P CB 0.366 32.092 31.700 0.044 0.000 0.784 16 G N -1.281 107.534 108.800 0.025 0.000 2.408 16 G HA2 -0.161 3.798 3.960 -0.002 0.000 0.217 16 G HA3 -0.161 3.798 3.960 -0.002 0.000 0.217 16 G C 0.694 175.606 174.900 0.021 0.000 1.150 16 G CA 0.216 45.328 45.100 0.020 0.000 0.776 16 G HN 0.321 nan 8.290 nan 0.000 0.542 17 R N -2.095 118.420 120.500 0.024 0.000 2.736 17 R HA 0.467 4.806 4.340 -0.002 0.000 0.250 17 R C 0.052 176.369 176.300 0.028 0.000 1.098 17 R CA 0.227 56.341 56.100 0.023 0.000 0.978 17 R CB 0.201 30.512 30.300 0.019 0.000 1.263 17 R HN 1.003 nan 8.270 nan 0.000 0.460 18 G N 2.358 111.176 108.800 0.029 0.000 2.632 18 G HA2 -0.227 3.732 3.960 -0.002 0.000 0.224 18 G HA3 -0.227 3.732 3.960 -0.002 0.000 0.224 18 G C -0.876 174.050 174.900 0.042 0.000 1.341 18 G CA -0.070 45.050 45.100 0.034 0.000 0.880 18 G HN 0.640 nan 8.290 nan 0.000 0.566 19 E N 0.712 120.942 120.200 0.051 0.000 2.254 19 E HA 0.550 4.899 4.350 -0.002 0.000 0.258 19 E C -2.310 174.340 176.600 0.084 0.000 1.033 19 E CA -1.579 54.858 56.400 0.062 0.000 0.893 19 E CB 0.941 30.676 29.700 0.058 0.000 1.204 19 E HN 0.368 nan 8.360 nan 0.000 0.425 20 P HA 0.076 nan 4.420 nan 0.000 0.271 20 P C -0.809 176.593 177.300 0.170 0.000 1.218 20 P CA -0.302 62.879 63.100 0.133 0.000 0.780 20 P CB 0.479 32.275 31.700 0.159 0.000 0.901 21 R N 2.456 123.050 120.500 0.156 0.000 2.442 21 R HA 0.326 4.665 4.340 -0.002 0.000 0.291 21 R C -1.384 175.080 176.300 0.274 0.000 1.069 21 R CA 0.198 56.402 56.100 0.174 0.000 1.022 21 R CB -0.835 29.527 30.300 0.104 0.000 0.976 21 R HN 0.408 nan 8.270 nan 0.000 0.443 22 F N 6.096 126.142 119.950 0.160 0.000 2.507 22 F HA 0.569 5.096 4.527 -0.001 0.000 0.328 22 F C -1.306 174.648 175.800 0.257 0.000 1.136 22 F CA -1.021 57.112 58.000 0.222 0.000 0.930 22 F CB 1.054 40.209 39.000 0.257 0.000 1.166 22 F HN 0.436 nan 8.300 nan 0.000 0.436 23 I N 5.788 126.091 120.570 -0.446 0.000 2.499 23 I HA 0.695 4.864 4.170 -0.002 0.000 0.288 23 I C -0.814 174.986 176.117 -0.528 0.000 1.048 23 I CA -0.857 60.222 61.300 -0.367 0.000 1.062 23 I CB 1.925 39.839 38.000 -0.144 0.000 1.238 23 I HN 0.773 nan 8.210 nan 0.000 0.426 24 A N 6.168 128.752 122.820 -0.394 0.000 2.365 24 A HA 0.922 5.241 4.320 -0.002 0.000 0.318 24 A C -0.831 176.644 177.584 -0.181 0.000 1.091 24 A CA -0.595 51.251 52.037 -0.318 0.000 0.763 24 A CB 1.756 20.666 19.000 -0.150 0.000 1.248 24 A HN 0.602 nan 8.150 nan 0.000 0.442 25 V N -0.543 119.252 119.914 -0.197 0.000 2.841 25 V HA 0.971 5.090 4.120 -0.002 0.000 0.310 25 V C 0.049 176.024 176.094 -0.199 0.000 1.090 25 V CA -0.118 62.074 62.300 -0.181 0.000 0.930 25 V CB 1.433 33.170 31.823 -0.143 0.000 1.014 25 V HN 1.488 nan 8.190 nan 0.000 0.425 26 G N 2.044 110.539 108.800 -0.508 0.000 2.452 26 G HA2 0.722 4.681 3.960 -0.002 0.000 0.324 26 G HA3 0.722 4.681 3.960 -0.002 0.000 0.324 26 G C -1.943 172.614 174.900 -0.573 0.000 1.214 26 G CA -0.688 43.880 45.100 -0.885 0.000 0.947 26 G HN 0.686 nan 8.290 nan 0.000 0.478 27 Y N 0.156 120.454 120.300 -0.002 0.000 2.499 27 Y HA 0.521 5.069 4.550 -0.002 0.000 0.347 27 Y C -0.107 176.062 175.900 0.449 0.000 0.987 27 Y CA -0.806 57.499 58.100 0.342 0.000 1.044 27 Y CB 2.909 41.525 38.460 0.261 0.000 1.245 27 Y HN 0.365 nan 8.280 nan 0.000 0.461 28 V N 4.122 124.381 119.914 0.575 0.000 2.384 28 V HA 0.289 4.408 4.120 -0.002 0.000 0.287 28 V C -0.261 176.055 176.094 0.370 0.000 1.020 28 V CA -0.740 61.756 62.300 0.325 0.000 0.850 28 V CB 0.816 32.690 31.823 0.084 0.000 0.987 28 V HN 0.975 nan 8.190 nan 0.000 0.436 29 D N 3.465 124.046 120.400 0.301 0.000 3.452 29 D HA -0.232 4.407 4.640 -0.002 0.000 0.164 29 D C 0.423 176.896 176.300 0.287 0.000 1.074 29 D CA 1.664 55.818 54.000 0.256 0.000 1.069 29 D CB -0.296 40.681 40.800 0.294 0.000 0.527 29 D HN 0.703 nan 8.370 nan 0.000 0.558 30 D N 0.644 121.222 120.400 0.298 0.000 2.460 30 D HA 0.164 4.803 4.640 -0.002 0.000 0.229 30 D C -0.318 176.398 176.300 0.695 0.000 1.170 30 D CA 0.420 54.634 54.000 0.355 0.000 0.827 30 D CB 0.062 40.913 40.800 0.086 0.000 0.973 30 D HN 0.040 nan 8.370 nan 0.000 0.496 31 T N 0.883 115.857 114.554 0.700 0.000 2.791 31 T HA 0.160 4.509 4.350 -0.002 0.000 0.288 31 T C 0.019 174.972 174.700 0.423 0.000 0.999 31 T CA -0.569 61.872 62.100 0.568 0.000 0.952 31 T CB 2.265 71.448 68.868 0.525 0.000 0.938 31 T HN -0.015 nan 8.240 nan 0.000 0.444 32 Q N 2.684 122.521 119.800 0.062 0.000 2.332 32 Q HA 0.236 4.575 4.340 -0.002 0.000 0.263 32 Q C -0.102 175.821 176.000 -0.128 0.000 0.979 32 Q CA 0.005 55.531 55.803 -0.463 0.000 0.885 32 Q CB 0.313 28.680 28.738 -0.618 0.000 1.218 32 Q HN 0.832 nan 8.270 nan 0.000 0.405 33 F N 2.725 122.475 119.950 -0.334 0.000 2.834 33 F HA 0.310 4.836 4.527 -0.002 0.000 0.332 33 F C -0.528 175.113 175.800 -0.265 0.000 1.056 33 F CA -0.317 57.447 58.000 -0.392 0.000 1.178 33 F CB 0.371 39.041 39.000 -0.550 0.000 1.037 33 F HN 0.196 nan 8.300 nan 0.000 0.580 34 V N 0.458 119.915 119.914 -0.762 0.000 3.188 34 V HA 0.913 5.032 4.120 -0.002 0.000 0.305 34 V C -1.170 174.743 176.094 -0.301 0.000 1.232 34 V CA -1.176 60.882 62.300 -0.402 0.000 1.043 34 V CB 1.967 33.597 31.823 -0.322 0.000 1.068 34 V HN 0.567 nan 8.190 nan 0.000 0.439 35 R N 1.387 121.819 120.500 -0.112 0.000 2.680 35 R HA 0.837 5.176 4.340 -0.002 0.000 0.269 35 R C -1.942 174.407 176.300 0.082 0.000 1.026 35 R CA -0.574 55.484 56.100 -0.069 0.000 0.889 35 R CB 1.618 31.845 30.300 -0.121 0.000 1.241 35 R HN 0.977 nan 8.270 nan 0.000 0.463 36 F N 1.307 121.225 119.950 -0.052 0.000 2.556 36 F HA 0.546 5.073 4.527 -0.001 0.000 0.314 36 F C -1.509 174.279 175.800 -0.021 0.000 1.106 36 F CA -0.582 57.430 58.000 0.019 0.000 0.911 36 F CB 2.338 41.422 39.000 0.140 0.000 1.190 36 F HN 0.718 nan 8.300 nan 0.000 0.448 37 D N 2.708 122.829 120.400 -0.466 0.000 2.696 37 D HA 0.176 4.815 4.640 -0.002 0.000 0.251 37 D C 0.536 176.617 176.300 -0.365 0.000 1.188 37 D CA -0.069 53.787 54.000 -0.241 0.000 0.876 37 D CB 2.177 42.872 40.800 -0.175 0.000 1.334 37 D HN 0.552 nan 8.370 nan 0.000 0.540 38 S N 2.550 118.278 115.700 0.047 0.000 2.419 38 S HA -0.175 4.294 4.470 -0.002 0.000 0.235 38 S C 1.080 175.687 174.600 0.011 0.000 1.019 38 S CA 0.894 59.188 58.200 0.157 0.000 0.982 38 S CB 0.072 63.503 63.200 0.385 0.000 0.789 38 S HN 0.400 nan 8.310 nan 0.000 0.490 39 D N 2.080 122.468 120.400 -0.020 0.000 2.347 39 D HA 0.378 5.017 4.640 -0.002 0.000 0.215 39 D C 0.937 177.191 176.300 -0.076 0.000 0.976 39 D CA 0.695 54.676 54.000 -0.030 0.000 0.884 39 D CB -0.134 40.654 40.800 -0.020 0.000 0.915 39 D HN 0.619 nan 8.370 nan 0.000 0.526 40 A N 0.065 122.799 122.820 -0.144 0.000 2.296 40 A HA 0.563 4.882 4.320 -0.002 0.000 0.264 40 A C 1.408 178.909 177.584 -0.138 0.000 1.097 40 A CA 0.310 52.255 52.037 -0.155 0.000 0.811 40 A CB 0.675 19.546 19.000 -0.215 0.000 1.072 40 A HN 0.108 nan 8.150 nan 0.000 0.495 41 A N 0.080 122.834 122.820 -0.110 0.000 1.970 41 A HA 0.053 4.372 4.320 -0.002 0.000 0.216 41 A C 2.327 179.865 177.584 -0.077 0.000 1.170 41 A CA 1.858 53.848 52.037 -0.078 0.000 0.645 41 A CB -0.954 18.009 19.000 -0.062 0.000 0.816 41 A HN 1.565 nan 8.150 nan 0.000 0.447 42 S N -1.508 114.130 115.700 -0.105 0.000 2.402 42 S HA -0.154 4.315 4.470 -0.002 0.000 0.229 42 S C 0.898 175.474 174.600 -0.041 0.000 1.021 42 S CA 1.112 59.266 58.200 -0.077 0.000 0.974 42 S CB -0.296 62.846 63.200 -0.097 0.000 0.800 42 S HN 0.509 nan 8.310 nan 0.000 0.484 43 Q N 0.319 120.062 119.800 -0.095 0.000 2.461 43 Q HA -0.155 4.184 4.340 -0.002 0.000 0.273 43 Q C -0.482 175.678 176.000 0.266 0.000 1.163 43 Q CA 1.057 56.878 55.803 0.030 0.000 0.929 43 Q CB -1.631 27.174 28.738 0.113 0.000 1.334 43 Q HN 0.757 nan 8.270 nan 0.000 0.499 44 R N -0.685 119.912 120.500 0.162 0.000 2.837 44 R HA 0.585 4.924 4.340 -0.002 0.000 0.271 44 R C 0.047 176.574 176.300 0.378 0.000 0.993 44 R CA -1.295 54.979 56.100 0.291 0.000 0.931 44 R CB 0.887 31.265 30.300 0.130 0.000 1.206 44 R HN 0.069 nan 8.270 nan 0.000 0.474 45 M N 1.849 121.720 119.600 0.451 0.000 2.248 45 M HA 0.044 4.523 4.480 -0.002 0.000 0.345 45 M C -0.745 175.714 176.300 0.265 0.000 1.243 45 M CA 1.190 56.745 55.300 0.426 0.000 1.090 45 M CB 0.326 33.182 32.600 0.428 0.000 1.683 45 M HN 0.393 nan 8.290 nan 0.000 0.450 46 E N 6.420 126.697 120.200 0.129 0.000 2.256 46 E HA 0.526 4.875 4.350 -0.002 0.000 0.267 46 E C -2.534 174.026 176.600 -0.067 0.000 0.892 46 E CA -2.106 54.224 56.400 -0.118 0.000 0.775 46 E CB 1.293 30.909 29.700 -0.139 0.000 1.207 46 E HN 0.478 nan 8.360 nan 0.000 0.420 47 P HA 0.171 nan 4.420 nan 0.000 0.278 47 P C -0.251 176.977 177.300 -0.119 0.000 1.238 47 P CA -0.367 62.712 63.100 -0.034 0.000 0.794 47 P CB 1.080 32.709 31.700 -0.119 0.000 0.955 48 R N 0.470 120.884 120.500 -0.144 0.000 2.549 48 R HA 0.488 4.827 4.340 -0.002 0.000 0.361 48 R C -0.084 176.085 176.300 -0.218 0.000 0.969 48 R CA -0.255 55.738 56.100 -0.178 0.000 1.158 48 R CB 0.758 30.944 30.300 -0.191 0.000 1.456 48 R HN 0.577 nan 8.270 nan 0.000 0.540 49 A N 0.652 123.273 122.820 -0.331 0.000 2.475 49 A HA 0.632 4.951 4.320 -0.002 0.000 0.301 49 A C -2.261 175.019 177.584 -0.507 0.000 1.059 49 A CA -1.255 50.487 52.037 -0.491 0.000 0.710 49 A CB 1.924 20.391 19.000 -0.887 0.000 1.288 49 A HN -0.194 nan 8.150 nan 0.000 0.408 50 P HA -0.136 nan 4.420 nan 0.000 0.216 50 P C 1.293 178.544 177.300 -0.082 0.000 1.150 50 P CA 1.577 64.599 63.100 -0.130 0.000 0.837 50 P CB -0.052 31.645 31.700 -0.006 0.000 0.786 51 W N -1.496 119.823 121.300 0.032 0.000 2.825 51 W HA 0.124 4.783 4.660 -0.001 0.000 0.243 51 W C 1.100 177.637 176.519 0.031 0.000 1.293 51 W CA -0.082 57.276 57.345 0.023 0.000 1.403 51 W CB -1.168 28.289 29.460 -0.005 0.000 1.134 51 W HN -0.068 nan 8.180 nan 0.000 0.666 52 I N 1.506 121.956 120.570 -0.199 0.000 3.427 52 I HA -0.019 4.150 4.170 -0.002 0.000 0.288 52 I C 2.161 178.399 176.117 0.202 0.000 1.249 52 I CA 0.858 62.135 61.300 -0.038 0.000 1.421 52 I CB -0.216 37.690 38.000 -0.156 0.000 1.086 52 I HN -0.148 nan 8.210 nan 0.000 0.448 53 E N 0.322 120.614 120.200 0.153 0.000 2.265 53 E HA -0.276 4.073 4.350 -0.002 0.000 0.196 53 E C 1.805 178.554 176.600 0.248 0.000 0.996 53 E CA 1.168 57.697 56.400 0.214 0.000 0.832 53 E CB -0.132 29.605 29.700 0.062 0.000 0.756 53 E HN 0.699 nan 8.360 nan 0.000 0.491 54 Q N 0.968 120.881 119.800 0.187 0.000 2.436 54 Q HA -0.037 4.302 4.340 -0.002 0.000 0.209 54 Q C 0.198 176.301 176.000 0.172 0.000 0.965 54 Q CA 0.527 56.427 55.803 0.161 0.000 0.910 54 Q CB 0.033 28.849 28.738 0.130 0.000 0.980 54 Q HN 0.036 nan 8.270 nan 0.000 0.491 55 E N 1.740 122.037 120.200 0.162 0.000 2.392 55 E HA 0.171 4.520 4.350 -0.002 0.000 0.264 55 E C 0.211 176.977 176.600 0.278 0.000 1.024 55 E CA 0.561 56.974 56.400 0.022 0.000 0.903 55 E CB 0.826 30.138 29.700 -0.647 0.000 0.963 55 E HN 0.370 nan 8.360 nan 0.000 0.432 56 G N 2.315 111.254 108.800 0.232 0.000 2.543 56 G HA2 0.235 4.194 3.960 -0.002 0.000 0.290 56 G HA3 0.235 4.194 3.960 -0.002 0.000 0.290 56 G C -1.687 173.453 174.900 0.400 0.000 1.310 56 G CA -0.980 44.300 45.100 0.300 0.000 1.025 56 G HN 0.270 nan 8.290 nan 0.000 0.502 57 P HA -0.080 nan 4.420 nan 0.000 0.216 57 P C 1.495 178.952 177.300 0.262 0.000 1.150 57 P CA 1.323 64.612 63.100 0.316 0.000 0.837 57 P CB 0.233 32.053 31.700 0.200 0.000 0.786 58 E N -1.386 118.937 120.200 0.206 0.000 2.085 58 E HA -0.251 4.098 4.350 -0.002 0.000 0.194 58 E C 1.997 178.679 176.600 0.137 0.000 0.994 58 E CA 0.921 57.414 56.400 0.155 0.000 0.801 58 E CB -0.587 29.200 29.700 0.145 0.000 0.743 58 E HN 0.186 nan 8.360 nan 0.000 0.453 59 Y N -0.367 119.946 120.300 0.023 0.000 2.097 59 Y HA -0.261 4.288 4.550 -0.002 0.000 0.282 59 Y C 1.723 177.507 175.900 -0.193 0.000 1.152 59 Y CA 2.304 60.319 58.100 -0.142 0.000 1.136 59 Y CB -0.546 37.749 38.460 -0.274 0.000 0.975 59 Y HN 0.138 nan 8.280 nan 0.000 0.498 60 W N 0.589 122.018 121.300 0.215 0.000 2.388 60 W HA -0.124 4.536 4.660 -0.001 0.000 0.294 60 W C 2.290 178.810 176.519 0.002 0.000 1.212 60 W CA 1.333 58.738 57.345 0.099 0.000 1.271 60 W CB -0.595 28.971 29.460 0.176 0.000 1.126 60 W HN 0.218 nan 8.180 nan 0.000 0.535 61 D N -0.477 120.048 120.400 0.208 0.000 2.097 61 D HA -0.139 4.500 4.640 -0.002 0.000 0.195 61 D C 2.453 178.762 176.300 0.015 0.000 0.989 61 D CA 2.087 56.154 54.000 0.112 0.000 0.827 61 D CB -0.646 40.212 40.800 0.097 0.000 0.966 61 D HN 0.026 nan 8.370 nan 0.000 0.456 62 G N -0.180 108.582 108.800 -0.064 0.000 2.402 62 G HA2 -0.212 3.747 3.960 -0.002 0.000 0.216 62 G HA3 -0.212 3.747 3.960 -0.002 0.000 0.216 62 G C 1.573 176.354 174.900 -0.199 0.000 1.162 62 G CA 0.483 45.503 45.100 -0.134 0.000 0.777 62 G HN 0.179 nan 8.290 nan 0.000 0.539 63 E N 0.594 120.608 120.200 -0.311 0.000 2.106 63 E HA -0.075 4.274 4.350 -0.002 0.000 0.192 63 E C 2.735 179.274 176.600 -0.102 0.000 0.984 63 E CA 1.193 57.419 56.400 -0.289 0.000 0.806 63 E CB -0.774 28.664 29.700 -0.436 0.000 0.750 63 E HN 0.317 nan 8.360 nan 0.000 0.458 64 T N 1.233 115.787 114.554 0.000 0.000 2.708 64 T HA -0.158 4.191 4.350 -0.002 0.000 0.266 64 T C 1.946 176.617 174.700 -0.047 0.000 1.037 64 T CA 1.499 63.629 62.100 0.050 0.000 1.146 64 T CB -0.100 68.852 68.868 0.140 0.000 0.865 64 T HN 0.180 nan 8.240 nan 0.000 0.435 65 R N 1.219 121.690 120.500 -0.050 0.000 2.083 65 R HA -0.100 4.239 4.340 -0.002 0.000 0.237 65 R C 2.254 178.492 176.300 -0.104 0.000 1.137 65 R CA 1.569 57.626 56.100 -0.071 0.000 0.951 65 R CB -0.100 30.165 30.300 -0.058 0.000 0.851 65 R HN 0.307 nan 8.270 nan 0.000 0.434 66 K N -0.086 120.249 120.400 -0.107 0.000 2.057 66 K HA -0.098 4.221 4.320 -0.002 0.000 0.207 66 K C 2.044 178.622 176.600 -0.037 0.000 1.049 66 K CA 1.381 57.622 56.287 -0.076 0.000 0.931 66 K CB -0.232 32.206 32.500 -0.103 0.000 0.714 66 K HN 0.072 nan 8.250 nan 0.000 0.440 67 V N 1.845 121.664 119.914 -0.157 0.000 2.427 67 V HA -0.227 3.892 4.120 -0.002 0.000 0.248 67 V C 1.799 177.681 176.094 -0.352 0.000 1.051 67 V CA 1.711 63.887 62.300 -0.206 0.000 1.048 67 V CB -0.180 31.538 31.823 -0.176 0.000 0.666 67 V HN 0.259 nan 8.190 nan 0.000 0.456 68 K N -0.038 120.118 120.400 -0.407 0.000 2.097 68 K HA -0.079 4.240 4.320 -0.002 0.000 0.205 68 K C 2.240 178.630 176.600 -0.349 0.000 1.050 68 K CA 1.341 57.369 56.287 -0.433 0.000 0.938 68 K CB -0.384 31.960 32.500 -0.259 0.000 0.718 68 K HN 0.543 nan 8.250 nan 0.000 0.442 69 A N 1.093 123.771 122.820 -0.237 0.000 1.902 69 A HA -0.205 4.115 4.320 -0.002 0.000 0.217 69 A C 1.697 179.082 177.584 -0.331 0.000 1.181 69 A CA 1.599 53.495 52.037 -0.236 0.000 0.623 69 A CB -0.747 18.140 19.000 -0.188 0.000 0.818 69 A HN 0.277 nan 8.150 nan 0.000 0.443 70 H N -0.596 118.193 119.070 -0.469 0.000 2.352 70 H HA -0.102 4.453 4.556 -0.001 0.000 0.299 70 H C 2.651 177.490 175.328 -0.816 0.000 1.097 70 H CA 1.769 57.432 56.048 -0.642 0.000 1.311 70 H CB -0.271 29.167 29.762 -0.539 0.000 1.377 70 H HN 0.525 nan 8.280 nan 0.000 0.504 71 S N -0.157 115.019 115.700 -0.872 0.000 2.370 71 S HA -0.273 4.196 4.470 -0.002 0.000 0.226 71 S C 2.171 176.467 174.600 -0.507 0.000 1.033 71 S CA 1.822 59.311 58.200 -1.184 0.000 1.011 71 S CB -0.167 62.134 63.200 -1.499 0.000 0.852 71 S HN 0.606 nan 8.310 nan 0.000 0.457 72 Q N -0.360 119.208 119.800 -0.386 0.000 2.119 72 Q HA -0.083 4.256 4.340 -0.002 0.000 0.201 72 Q C 1.976 177.869 176.000 -0.179 0.000 0.972 72 Q CA 1.824 57.494 55.803 -0.222 0.000 0.847 72 Q CB -0.452 28.178 28.738 -0.180 0.000 0.903 72 Q HN 0.569 nan 8.270 nan 0.000 0.433 73 T N -0.150 114.249 114.554 -0.258 0.000 2.684 73 T HA -0.175 4.174 4.350 -0.002 0.000 0.267 73 T C 1.189 175.874 174.700 -0.025 0.000 1.036 73 T CA 1.797 63.784 62.100 -0.189 0.000 1.148 73 T CB -0.394 68.288 68.868 -0.310 0.000 0.863 73 T HN 0.556 nan 8.240 nan 0.000 0.436 74 H N 0.075 119.128 119.070 -0.029 0.000 2.423 74 H HA 0.093 4.648 4.556 -0.002 0.000 0.297 74 H C 2.640 177.995 175.328 0.045 0.000 1.075 74 H CA 0.787 56.868 56.048 0.054 0.000 1.342 74 H CB 0.112 29.937 29.762 0.105 0.000 1.395 74 H HN 0.149 nan 8.280 nan 0.000 0.530 75 R N 1.094 121.653 120.500 0.099 0.000 2.073 75 R HA -0.126 4.213 4.340 -0.002 0.000 0.234 75 R C 1.989 178.315 176.300 0.044 0.000 1.134 75 R CA 1.470 57.609 56.100 0.065 0.000 0.952 75 R CB -0.296 30.010 30.300 0.010 0.000 0.850 75 R HN 0.133 nan 8.270 nan 0.000 0.433 76 V N 1.815 121.738 119.914 0.016 0.000 2.343 76 V HA -0.237 3.882 4.120 -0.002 0.000 0.247 76 V C 1.747 177.837 176.094 -0.006 0.000 1.051 76 V CA 2.138 64.435 62.300 -0.005 0.000 1.036 76 V CB -0.559 31.251 31.823 -0.021 0.000 0.654 76 V HN 0.373 nan 8.190 nan 0.000 0.451 77 D N 0.086 120.515 120.400 0.048 0.000 2.149 77 D HA -0.148 4.491 4.640 -0.002 0.000 0.198 77 D C 2.118 178.400 176.300 -0.030 0.000 0.990 77 D CA 1.145 55.168 54.000 0.038 0.000 0.839 77 D CB -0.325 40.612 40.800 0.228 0.000 0.948 77 D HN 0.340 nan 8.370 nan 0.000 0.460 78 L N 0.421 121.672 121.223 0.046 0.000 2.042 78 L HA -0.136 4.203 4.340 -0.002 0.000 0.210 78 L C 2.542 179.397 176.870 -0.024 0.000 1.076 78 L CA 1.590 56.465 54.840 0.059 0.000 0.749 78 L CB -0.644 41.494 42.059 0.132 0.000 0.893 78 L HN 0.109 nan 8.230 nan 0.000 0.432 79 G N -1.288 107.489 108.800 -0.039 0.000 2.404 79 G HA2 -0.223 3.736 3.960 -0.002 0.000 0.215 79 G HA3 -0.223 3.736 3.960 -0.002 0.000 0.215 79 G C 1.565 176.365 174.900 -0.167 0.000 1.174 79 G CA 1.193 46.250 45.100 -0.071 0.000 0.780 79 G HN 0.293 nan 8.290 nan 0.000 0.537 80 T N 1.472 115.880 114.554 -0.244 0.000 2.708 80 T HA -0.059 4.290 4.350 -0.002 0.000 0.266 80 T C 2.442 176.715 174.700 -0.711 0.000 1.037 80 T CA 1.057 62.874 62.100 -0.470 0.000 1.146 80 T CB -0.228 68.349 68.868 -0.484 0.000 0.865 80 T HN 0.144 nan 8.240 nan 0.000 0.435 81 L N 0.391 121.271 121.223 -0.572 0.000 2.093 81 L HA -0.015 4.324 4.340 -0.002 0.000 0.208 81 L C 2.840 179.541 176.870 -0.280 0.000 1.085 81 L CA 1.154 55.650 54.840 -0.574 0.000 0.755 81 L CB -0.491 40.995 42.059 -0.954 0.000 0.904 81 L HN 0.138 nan 8.230 nan 0.000 0.435 82 R N 0.325 120.699 120.500 -0.209 0.000 2.103 82 R HA -0.178 4.161 4.340 -0.002 0.000 0.242 82 R C 2.230 178.511 176.300 -0.032 0.000 1.142 82 R CA 1.691 57.741 56.100 -0.084 0.000 0.960 82 R CB -0.520 29.741 30.300 -0.066 0.000 0.858 82 R HN 0.417 nan 8.270 nan 0.000 0.439 83 G N -0.375 108.363 108.800 -0.104 0.000 2.404 83 G HA2 -0.259 3.700 3.960 -0.002 0.000 0.215 83 G HA3 -0.259 3.700 3.960 -0.002 0.000 0.215 83 G C 0.979 175.894 174.900 0.025 0.000 1.174 83 G CA 0.586 45.652 45.100 -0.057 0.000 0.780 83 G HN 0.290 nan 8.290 nan 0.000 0.537 84 Y N 0.029 120.241 120.300 -0.146 0.000 2.151 84 Y HA -0.095 4.455 4.550 -0.002 0.000 0.284 84 Y C 2.167 177.879 175.900 -0.314 0.000 1.166 84 Y CA 0.306 58.240 58.100 -0.276 0.000 1.163 84 Y CB -0.847 37.349 38.460 -0.441 0.000 0.974 84 Y HN 0.324 nan 8.280 nan 0.000 0.511 85 Y N -0.337 120.031 120.300 0.113 0.000 2.468 85 Y HA 0.123 4.673 4.550 -0.001 0.000 0.268 85 Y C 1.025 176.963 175.900 0.064 0.000 1.177 85 Y CA -0.131 58.024 58.100 0.092 0.000 1.265 85 Y CB -0.467 38.065 38.460 0.120 0.000 1.103 85 Y HN 0.093 nan 8.280 nan 0.000 0.522 86 N N 1.321 120.105 118.700 0.141 0.000 2.727 86 N HA -0.244 4.495 4.740 -0.002 0.000 0.249 86 N C -0.740 174.833 175.510 0.105 0.000 1.048 86 N CA 0.611 53.719 53.050 0.097 0.000 0.714 86 N CB -0.945 37.591 38.487 0.082 0.000 0.959 86 N HN 0.501 nan 8.380 nan 0.000 0.544 87 Q N -0.347 119.517 119.800 0.107 0.000 2.221 87 Q HA 0.425 4.764 4.340 -0.002 0.000 0.242 87 Q C 0.251 176.305 176.000 0.089 0.000 0.940 87 Q CA -0.522 55.343 55.803 0.103 0.000 0.896 87 Q CB 1.304 30.080 28.738 0.063 0.000 1.226 87 Q HN 0.359 nan 8.270 nan 0.000 0.463 88 S N 0.402 116.169 115.700 0.113 0.000 2.584 88 S HA -0.017 4.452 4.470 -0.002 0.000 0.270 88 S C 0.591 175.258 174.600 0.111 0.000 1.346 88 S CA -0.164 58.095 58.200 0.097 0.000 1.018 88 S CB 0.549 63.805 63.200 0.092 0.000 0.899 88 S HN 0.618 nan 8.310 nan 0.000 0.542 89 E N 2.054 122.303 120.200 0.081 0.000 2.482 89 E HA 0.012 4.361 4.350 -0.002 0.000 0.196 89 E C 1.727 178.379 176.600 0.088 0.000 1.047 89 E CA 0.606 57.055 56.400 0.082 0.000 0.869 89 E CB -0.115 29.617 29.700 0.054 0.000 0.836 89 E HN 0.707 nan 8.360 nan 0.000 0.520 90 A N 1.446 124.316 122.820 0.083 0.000 2.072 90 A HA 0.126 4.445 4.320 -0.002 0.000 0.216 90 A C 1.378 178.992 177.584 0.050 0.000 1.156 90 A CA 0.716 52.788 52.037 0.059 0.000 0.701 90 A CB 0.018 19.044 19.000 0.044 0.000 0.816 90 A HN 0.197 nan 8.150 nan 0.000 0.458 91 G N -0.656 108.191 108.800 0.079 0.000 2.412 91 G HA2 0.432 4.391 3.960 -0.002 0.000 0.318 91 G HA3 0.432 4.391 3.960 -0.002 0.000 0.318 91 G C -0.192 174.661 174.900 -0.079 0.000 1.146 91 G CA 0.188 45.273 45.100 -0.026 0.000 0.882 91 G HN 0.206 nan 8.290 nan 0.000 0.501 92 S N 0.274 115.851 115.700 -0.205 0.000 2.545 92 S HA 0.475 4.944 4.470 -0.002 0.000 0.275 92 S C -0.296 174.034 174.600 -0.449 0.000 1.299 92 S CA -0.633 57.463 58.200 -0.174 0.000 1.048 92 S CB 0.151 63.288 63.200 -0.105 0.000 0.938 92 S HN 0.583 nan 8.310 nan 0.000 0.496 93 H N 1.611 120.676 119.070 -0.010 0.000 2.907 93 H HA 0.502 5.057 4.556 -0.001 0.000 0.361 93 H C -0.766 174.532 175.328 -0.050 0.000 1.194 93 H CA -0.663 55.337 56.048 -0.079 0.000 1.152 93 H CB 1.913 31.661 29.762 -0.024 0.000 1.867 93 H HN 0.535 nan 8.280 nan 0.000 0.561 94 T N 1.502 116.049 114.554 -0.012 0.000 2.881 94 T HA 0.334 4.683 4.350 -0.002 0.000 0.290 94 T C -0.440 174.280 174.700 0.033 0.000 1.000 94 T CA -0.597 61.505 62.100 0.005 0.000 0.978 94 T CB 1.896 70.735 68.868 -0.048 0.000 0.997 94 T HN 0.165 nan 8.240 nan 0.000 0.443 95 V N 3.586 123.529 119.914 0.049 0.000 2.459 95 V HA 0.487 4.606 4.120 -0.002 0.000 0.295 95 V C -0.398 175.588 176.094 -0.179 0.000 1.029 95 V CA -0.656 61.595 62.300 -0.082 0.000 0.874 95 V CB 1.763 33.488 31.823 -0.164 0.000 0.985 95 V HN 0.825 nan 8.190 nan 0.000 0.438 96 Q N 3.599 123.265 119.800 -0.223 0.000 2.365 96 Q HA 0.742 5.081 4.340 -0.002 0.000 0.269 96 Q C -0.762 175.125 176.000 -0.189 0.000 1.061 96 Q CA -0.740 54.994 55.803 -0.115 0.000 0.816 96 Q CB 3.114 31.861 28.738 0.015 0.000 1.325 96 Q HN 0.623 nan 8.270 nan 0.000 0.446 97 R N 1.895 122.404 120.500 0.016 0.000 2.604 97 R HA 0.628 4.967 4.340 -0.002 0.000 0.281 97 R C -1.762 174.728 176.300 0.316 0.000 1.020 97 R CA -0.621 55.557 56.100 0.131 0.000 0.899 97 R CB 1.402 31.770 30.300 0.113 0.000 1.205 97 R HN 0.703 nan 8.270 nan 0.000 0.450 98 M N 2.444 122.162 119.600 0.197 0.000 2.501 98 M HA 0.564 5.043 4.480 -0.002 0.000 0.293 98 M C -1.659 174.722 176.300 0.136 0.000 1.192 98 M CA -0.629 54.688 55.300 0.027 0.000 0.886 98 M CB 1.786 34.257 32.600 -0.215 0.000 1.710 98 M HN 0.507 nan 8.290 nan 0.000 0.457 99 Y N -0.623 119.728 120.300 0.087 0.000 2.728 99 Y HA 1.051 5.601 4.550 -0.001 0.000 0.330 99 Y C -0.491 175.528 175.900 0.198 0.000 1.234 99 Y CA -0.653 57.562 58.100 0.191 0.000 1.070 99 Y CB 0.934 39.513 38.460 0.198 0.000 1.300 99 Y HN 1.424 nan 8.280 nan 0.000 0.467 100 G N -0.862 108.127 108.800 0.315 0.000 2.320 100 G HA2 0.468 4.427 3.960 -0.002 0.000 0.297 100 G HA3 0.468 4.427 3.960 -0.002 0.000 0.297 100 G C -1.793 172.861 174.900 -0.410 0.000 1.344 100 G CA -0.486 44.651 45.100 0.062 0.000 0.851 100 G HN 1.612 nan 8.290 nan 0.000 0.567 101 c N -0.474 118.051 118.600 -0.126 0.000 2.712 101 c HA 0.903 5.472 4.570 -0.002 0.000 0.308 101 c C -1.062 173.033 174.090 0.008 0.000 1.201 101 c CA -1.275 55.000 56.329 -0.089 0.000 1.554 101 c CB 1.615 44.187 42.510 0.103 0.000 2.117 101 c HN 0.710 nan 8.230 nan 0.000 0.480 102 D N 1.187 121.575 120.400 -0.021 0.000 2.252 102 D HA 0.684 5.323 4.640 -0.002 0.000 0.245 102 D C -0.091 176.165 176.300 -0.074 0.000 1.009 102 D CA -0.103 53.904 54.000 0.011 0.000 0.870 102 D CB 2.108 42.931 40.800 0.039 0.000 1.251 102 D HN 0.895 nan 8.370 nan 0.000 0.460 103 V N -1.697 118.215 119.914 -0.004 0.000 3.001 103 V HA 0.960 5.079 4.120 -0.002 0.000 0.314 103 V C 0.521 176.652 176.094 0.063 0.000 1.099 103 V CA -0.810 61.504 62.300 0.023 0.000 0.989 103 V CB 1.544 33.406 31.823 0.065 0.000 1.040 103 V HN 0.510 nan 8.190 nan 0.000 0.434 104 G N 0.835 109.690 108.800 0.092 0.000 2.510 104 G HA2 0.404 4.363 3.960 -0.002 0.000 0.280 104 G HA3 0.404 4.363 3.960 -0.002 0.000 0.280 104 G C 0.768 175.797 174.900 0.215 0.000 1.386 104 G CA 0.149 45.309 45.100 0.099 0.000 1.047 104 G HN 0.953 nan 8.290 nan 0.000 0.527 105 S N 0.289 116.084 115.700 0.158 0.000 2.419 105 S HA -0.113 4.356 4.470 -0.002 0.000 0.233 105 S C 1.741 176.452 174.600 0.184 0.000 1.016 105 S CA 1.575 59.891 58.200 0.193 0.000 0.974 105 S CB -0.180 63.071 63.200 0.084 0.000 0.786 105 S HN 0.753 nan 8.310 nan 0.000 0.492 106 D N -1.224 119.262 120.400 0.144 0.000 2.328 106 D HA -0.070 4.569 4.640 -0.002 0.000 0.226 106 D C -0.167 176.259 176.300 0.210 0.000 1.066 106 D CA -0.128 53.914 54.000 0.070 0.000 0.861 106 D CB -0.485 40.343 40.800 0.048 0.000 0.912 106 D HN 0.347 nan 8.370 nan 0.000 0.521 107 W N 0.803 122.132 121.300 0.049 0.000 3.520 107 W HA -0.247 4.412 4.660 -0.001 0.000 0.305 107 W C -0.256 176.292 176.519 0.048 0.000 1.150 107 W CA -0.531 56.843 57.345 0.049 0.000 0.656 107 W CB -2.563 26.906 29.460 0.015 0.000 2.198 107 W HN 0.103 nan 8.180 nan 0.000 1.417 108 R N 0.297 120.943 120.500 0.244 0.000 2.457 108 R HA 0.400 4.739 4.340 -0.002 0.000 0.284 108 R C 0.389 176.793 176.300 0.174 0.000 1.024 108 R CA -1.107 55.105 56.100 0.186 0.000 1.025 108 R CB 0.485 30.870 30.300 0.142 0.000 1.063 108 R HN -0.124 nan 8.270 nan 0.000 0.493 109 F N 2.515 122.498 119.950 0.054 0.000 2.623 109 F HA -0.149 4.377 4.527 -0.002 0.000 0.386 109 F C 0.494 176.321 175.800 0.045 0.000 1.068 109 F CA 0.385 58.407 58.000 0.036 0.000 1.265 109 F CB 0.457 39.465 39.000 0.014 0.000 1.026 109 F HN 0.392 nan 8.300 nan 0.000 0.568 110 L N 5.748 126.491 121.223 -0.800 0.000 2.515 110 L HA 0.383 4.722 4.340 -0.002 0.000 0.202 110 L C 0.142 176.489 176.870 -0.872 0.000 1.056 110 L CA 0.893 55.388 54.840 -0.574 0.000 0.847 110 L CB -0.211 41.692 42.059 -0.260 0.000 1.131 110 L HN 0.799 nan 8.230 nan 0.000 0.484 111 R N -1.917 117.906 120.500 -1.128 0.000 2.728 111 R HA 0.615 4.954 4.340 -0.002 0.000 0.274 111 R C -1.061 175.088 176.300 -0.253 0.000 1.032 111 R CA -0.479 55.273 56.100 -0.580 0.000 0.866 111 R CB 0.573 30.813 30.300 -0.100 0.000 1.263 111 R HN -0.008 nan 8.270 nan 0.000 0.475 112 G N 0.597 109.494 108.800 0.161 0.000 2.605 112 G HA2 0.756 4.715 3.960 -0.002 0.000 0.296 112 G HA3 0.756 4.715 3.960 -0.002 0.000 0.296 112 G C -1.805 173.176 174.900 0.135 0.000 1.304 112 G CA -0.932 44.214 45.100 0.077 0.000 0.941 112 G HN 0.613 nan 8.290 nan 0.000 0.475 113 Y N -1.790 118.676 120.300 0.278 0.000 2.581 113 Y HA 0.779 5.328 4.550 -0.002 0.000 0.337 113 Y C -0.941 175.195 175.900 0.394 0.000 1.108 113 Y CA -1.504 56.756 58.100 0.266 0.000 1.033 113 Y CB 1.813 40.389 38.460 0.193 0.000 1.318 113 Y HN 0.831 nan 8.280 nan 0.000 0.459 114 H N 1.428 120.760 119.070 0.436 0.000 3.278 114 H HA 0.417 4.972 4.556 -0.001 0.000 0.326 114 H C -1.742 173.880 175.328 0.491 0.000 1.113 114 H CA -0.419 55.905 56.048 0.460 0.000 1.553 114 H CB 1.160 31.140 29.762 0.362 0.000 1.997 114 H HN 0.804 nan 8.280 nan 0.000 0.456 115 Q N 4.060 124.138 119.800 0.462 0.000 2.456 115 Q HA 0.360 4.699 4.340 -0.002 0.000 0.283 115 Q C -1.716 174.582 176.000 0.496 0.000 1.084 115 Q CA -1.253 54.857 55.803 0.512 0.000 0.801 115 Q CB 3.077 32.040 28.738 0.375 0.000 1.434 115 Q HN 0.571 nan 8.270 nan 0.000 0.419 116 Y N -0.041 120.494 120.300 0.391 0.000 2.470 116 Y HA 0.716 5.266 4.550 -0.001 0.000 0.341 116 Y C -1.796 174.302 175.900 0.330 0.000 1.021 116 Y CA -0.664 57.652 58.100 0.360 0.000 1.025 116 Y CB 2.361 41.110 38.460 0.482 0.000 1.266 116 Y HN 0.980 nan 8.280 nan 0.000 0.448 117 A N 4.390 127.386 122.820 0.292 0.000 2.435 117 A HA 0.648 4.967 4.320 -0.002 0.000 0.304 117 A C -2.610 175.122 177.584 0.247 0.000 1.064 117 A CA -0.574 51.651 52.037 0.312 0.000 0.727 117 A CB 1.235 20.342 19.000 0.180 0.000 1.284 117 A HN 0.697 nan 8.150 nan 0.000 0.415 118 Y N 1.141 121.527 120.300 0.144 0.000 2.376 118 Y HA 0.443 4.993 4.550 -0.001 0.000 0.340 118 Y C -0.167 175.746 175.900 0.023 0.000 0.965 118 Y CA -0.823 57.295 58.100 0.029 0.000 1.078 118 Y CB 1.247 39.689 38.460 -0.031 0.000 1.193 118 Y HN 0.886 nan 8.280 nan 0.000 0.452 119 D N 4.405 124.524 120.400 -0.467 0.000 2.737 119 D HA -0.191 4.448 4.640 -0.002 0.000 0.233 119 D C 1.138 177.350 176.300 -0.147 0.000 1.155 119 D CA 1.999 55.775 54.000 -0.374 0.000 0.667 119 D CB -1.161 39.328 40.800 -0.519 0.000 1.060 119 D HN 1.264 nan 8.370 nan 0.000 0.427 120 G N -0.869 107.895 108.800 -0.061 0.000 2.159 120 G HA2 -0.354 3.605 3.960 -0.002 0.000 0.256 120 G HA3 -0.354 3.605 3.960 -0.002 0.000 0.256 120 G C 0.231 175.152 174.900 0.034 0.000 0.977 120 G CA 0.725 45.821 45.100 -0.008 0.000 0.652 120 G HN 0.504 nan 8.290 nan 0.000 0.531 121 K N 0.482 120.923 120.400 0.067 0.000 2.318 121 K HA 0.443 4.762 4.320 -0.002 0.000 0.249 121 K C -0.760 175.954 176.600 0.190 0.000 0.942 121 K CA -1.175 55.177 56.287 0.109 0.000 0.808 121 K CB 1.321 33.878 32.500 0.096 0.000 1.189 121 K HN 0.023 nan 8.250 nan 0.000 0.428 122 D N 1.441 121.949 120.400 0.179 0.000 2.571 122 D HA -0.133 4.506 4.640 -0.002 0.000 0.231 122 D C -0.068 176.418 176.300 0.310 0.000 1.133 122 D CA 0.885 55.020 54.000 0.226 0.000 0.862 122 D CB 0.328 41.225 40.800 0.162 0.000 1.179 122 D HN 0.495 nan 8.370 nan 0.000 0.474 123 Y N 2.501 122.943 120.300 0.237 0.000 2.891 123 Y HA 0.390 4.939 4.550 -0.002 0.000 0.228 123 Y C 0.105 176.078 175.900 0.121 0.000 1.000 123 Y CA -0.056 58.175 58.100 0.219 0.000 1.491 123 Y CB 0.581 39.248 38.460 0.345 0.000 1.394 123 Y HN 0.419 nan 8.280 nan 0.000 0.477 124 I N 0.979 121.690 120.570 0.236 0.000 2.686 124 I HA 0.693 4.862 4.170 -0.002 0.000 0.295 124 I C -1.737 174.633 176.117 0.422 0.000 1.114 124 I CA -0.989 60.373 61.300 0.104 0.000 1.038 124 I CB 2.042 39.880 38.000 -0.269 0.000 1.238 124 I HN 0.243 nan 8.210 nan 0.000 0.420 125 A N 6.234 129.344 122.820 0.482 0.000 2.486 125 A HA 0.637 4.956 4.320 -0.002 0.000 0.300 125 A C -1.738 176.171 177.584 0.541 0.000 1.048 125 A CA -0.541 51.830 52.037 0.556 0.000 0.696 125 A CB 1.621 20.840 19.000 0.365 0.000 1.278 125 A HN 0.626 nan 8.150 nan 0.000 0.405 126 L N 1.785 123.238 121.223 0.384 0.000 2.410 126 L HA 0.303 4.642 4.340 -0.002 0.000 0.273 126 L C 0.535 177.403 176.870 -0.003 0.000 1.152 126 L CA 0.517 55.267 54.840 -0.149 0.000 0.855 126 L CB 0.164 42.090 42.059 -0.221 0.000 1.129 126 L HN 0.713 nan 8.230 nan 0.000 0.463 127 K N 3.242 123.587 120.400 -0.091 0.000 2.149 127 K HA 0.034 4.353 4.320 -0.002 0.000 0.245 127 K C 0.770 177.380 176.600 0.016 0.000 1.024 127 K CA -0.218 56.066 56.287 -0.004 0.000 0.899 127 K CB 0.527 33.016 32.500 -0.018 0.000 1.038 127 K HN 0.667 nan 8.250 nan 0.000 0.496 128 E N 1.180 121.412 120.200 0.055 0.000 2.265 128 E HA -0.209 4.140 4.350 -0.002 0.000 0.196 128 E C 0.986 177.628 176.600 0.071 0.000 0.996 128 E CA 1.466 57.917 56.400 0.085 0.000 0.832 128 E CB 0.097 29.845 29.700 0.080 0.000 0.756 128 E HN 0.571 nan 8.360 nan 0.000 0.491 129 D N 0.353 120.769 120.400 0.027 0.000 2.350 129 D HA -0.198 4.441 4.640 -0.002 0.000 0.216 129 D C 1.063 177.357 176.300 -0.010 0.000 0.968 129 D CA 0.484 54.494 54.000 0.016 0.000 0.894 129 D CB -0.381 40.416 40.800 -0.005 0.000 0.909 129 D HN 0.384 nan 8.370 nan 0.000 0.520 130 L N -1.616 119.582 121.223 -0.042 0.000 4.001 130 L HA -0.301 4.038 4.340 -0.002 0.000 0.413 130 L C 1.135 177.902 176.870 -0.171 0.000 1.185 130 L CA 0.578 55.358 54.840 -0.100 0.000 0.963 130 L CB -1.634 40.407 42.059 -0.030 0.000 1.976 130 L HN 0.186 nan 8.230 nan 0.000 0.939 131 R N -1.875 118.507 120.500 -0.195 0.000 2.470 131 R HA 0.262 4.601 4.340 -0.002 0.000 0.210 131 R C 0.568 176.715 176.300 -0.255 0.000 0.873 131 R CA 0.461 56.456 56.100 -0.175 0.000 1.015 131 R CB 0.792 31.046 30.300 -0.077 0.000 1.348 131 R HN 0.213 nan 8.270 nan 0.000 0.650 132 S N -0.409 115.117 115.700 -0.291 0.000 2.664 132 S HA 0.479 4.948 4.470 -0.002 0.000 0.304 132 S C -1.348 173.028 174.600 -0.374 0.000 1.099 132 S CA -0.635 57.436 58.200 -0.216 0.000 1.003 132 S CB 1.389 64.550 63.200 -0.064 0.000 1.092 132 S HN 0.123 nan 8.310 nan 0.000 0.525 133 W N 0.463 121.787 121.300 0.040 0.000 2.702 133 W HA 0.440 5.099 4.660 -0.002 0.000 0.331 133 W C -0.438 176.080 176.519 -0.001 0.000 1.049 133 W CA -0.591 56.777 57.345 0.039 0.000 1.230 133 W CB 1.520 30.988 29.460 0.014 0.000 1.408 133 W HN 0.350 nan 8.180 nan 0.000 0.492 134 T N 3.037 117.757 114.554 0.275 0.000 2.738 134 T HA 0.562 4.911 4.350 -0.002 0.000 0.298 134 T C -0.124 174.628 174.700 0.087 0.000 0.962 134 T CA -0.331 61.855 62.100 0.143 0.000 0.972 134 T CB 0.404 69.347 68.868 0.126 0.000 0.928 134 T HN 0.453 nan 8.240 nan 0.000 0.474 135 A N 2.400 125.204 122.820 -0.025 0.000 2.271 135 A HA 0.740 5.059 4.320 -0.002 0.000 0.317 135 A C 1.270 178.771 177.584 -0.138 0.000 1.245 135 A CA -0.675 51.259 52.037 -0.172 0.000 0.857 135 A CB 0.603 19.431 19.000 -0.287 0.000 1.175 135 A HN 0.902 nan 8.150 nan 0.000 0.512 136 A N 2.264 125.000 122.820 -0.140 0.000 2.016 136 A HA 0.302 4.621 4.320 -0.002 0.000 0.217 136 A C 0.746 178.299 177.584 -0.050 0.000 1.162 136 A CA 1.719 53.727 52.037 -0.048 0.000 0.662 136 A CB -0.271 18.744 19.000 0.025 0.000 0.812 136 A HN 0.921 nan 8.150 nan 0.000 0.450 137 D N -4.253 116.080 120.400 -0.112 0.000 2.752 137 D HA 0.316 4.955 4.640 -0.002 0.000 0.313 137 D C 0.440 176.639 176.300 -0.168 0.000 1.225 137 D CA -0.653 53.303 54.000 -0.073 0.000 0.976 137 D CB -0.155 40.673 40.800 0.048 0.000 1.443 137 D HN -0.169 nan 8.370 nan 0.000 0.515 138 M N 0.009 119.522 119.600 -0.145 0.000 2.319 138 M HA 0.142 4.621 4.480 -0.002 0.000 0.265 138 M C 1.912 178.014 176.300 -0.329 0.000 1.068 138 M CA 1.354 56.530 55.300 -0.207 0.000 1.118 138 M CB -1.459 31.050 32.600 -0.152 0.000 1.395 138 M HN 0.664 nan 8.290 nan 0.000 0.435 139 A N 0.528 123.130 122.820 -0.364 0.000 1.855 139 A HA 0.024 4.343 4.320 -0.002 0.000 0.215 139 A C 2.449 179.724 177.584 -0.516 0.000 1.191 139 A CA 2.055 53.777 52.037 -0.526 0.000 0.613 139 A CB -0.965 17.724 19.000 -0.519 0.000 0.829 139 A HN 0.445 nan 8.150 nan 0.000 0.442 140 A N -0.979 121.445 122.820 -0.659 0.000 1.978 140 A HA -0.215 4.104 4.320 -0.002 0.000 0.220 140 A C 2.124 179.288 177.584 -0.700 0.000 1.170 140 A CA 2.177 53.557 52.037 -1.095 0.000 0.636 140 A CB -0.498 17.767 19.000 -1.224 0.000 0.810 140 A HN 0.570 nan 8.150 nan 0.000 0.448 141 Q N -0.378 119.112 119.800 -0.516 0.000 2.124 141 Q HA -0.110 4.229 4.340 -0.002 0.000 0.202 141 Q C 1.964 177.662 176.000 -0.502 0.000 0.977 141 Q CA 2.400 57.918 55.803 -0.476 0.000 0.850 141 Q CB -0.814 27.720 28.738 -0.340 0.000 0.901 141 Q HN 0.563 nan 8.270 nan 0.000 0.429 142 T N -0.343 113.942 114.554 -0.447 0.000 2.708 142 T HA -0.139 4.210 4.350 -0.002 0.000 0.266 142 T C 1.680 176.149 174.700 -0.383 0.000 1.037 142 T CA 1.792 63.665 62.100 -0.378 0.000 1.146 142 T CB -0.592 67.930 68.868 -0.577 0.000 0.865 142 T HN 0.411 nan 8.240 nan 0.000 0.435 143 T N 1.636 115.888 114.554 -0.504 0.000 2.720 143 T HA -0.108 4.241 4.350 -0.002 0.000 0.268 143 T C 1.958 176.113 174.700 -0.908 0.000 1.037 143 T CA 1.388 63.075 62.100 -0.688 0.000 1.144 143 T CB -0.206 68.182 68.868 -0.801 0.000 0.864 143 T HN 0.426 nan 8.240 nan 0.000 0.444 144 K N 0.133 120.051 120.400 -0.803 0.000 2.032 144 K HA -0.219 4.100 4.320 -0.002 0.000 0.209 144 K C 2.231 178.578 176.600 -0.421 0.000 1.048 144 K CA 1.517 57.379 56.287 -0.708 0.000 0.927 144 K CB -0.167 32.002 32.500 -0.552 0.000 0.712 144 K HN 0.397 nan 8.250 nan 0.000 0.441 145 H N 0.510 119.425 119.070 -0.259 0.000 2.387 145 H HA -0.099 4.456 4.556 -0.001 0.000 0.299 145 H C 2.045 177.307 175.328 -0.111 0.000 1.090 145 H CA 1.480 57.439 56.048 -0.148 0.000 1.332 145 H CB -0.038 29.643 29.762 -0.136 0.000 1.386 145 H HN 0.278 nan 8.280 nan 0.000 0.516 146 K N 0.019 120.405 120.400 -0.024 0.000 2.057 146 K HA -0.164 4.155 4.320 -0.002 0.000 0.207 146 K C 1.894 178.596 176.600 0.170 0.000 1.049 146 K CA 1.346 57.660 56.287 0.045 0.000 0.931 146 K CB -0.030 32.487 32.500 0.028 0.000 0.714 146 K HN 0.155 nan 8.250 nan 0.000 0.440 147 W N 1.667 122.828 121.300 -0.231 0.000 2.436 147 W HA 0.003 4.662 4.660 -0.002 0.000 0.284 147 W C 1.775 178.231 176.519 -0.104 0.000 1.225 147 W CA 0.454 57.643 57.345 -0.259 0.000 1.271 147 W CB -0.565 28.524 29.460 -0.619 0.000 1.114 147 W HN 0.250 nan 8.180 nan 0.000 0.559 148 E N 0.202 120.486 120.200 0.140 0.000 2.051 148 E HA -0.164 4.185 4.350 -0.002 0.000 0.192 148 E C 2.345 178.926 176.600 -0.032 0.000 0.991 148 E CA 1.647 58.123 56.400 0.128 0.000 0.799 148 E CB -0.516 29.265 29.700 0.134 0.000 0.748 148 E HN 0.109 nan 8.360 nan 0.000 0.449 149 A N 1.093 123.893 122.820 -0.034 0.000 2.019 149 A HA -0.061 4.258 4.320 -0.002 0.000 0.219 149 A C 2.169 179.628 177.584 -0.208 0.000 1.164 149 A CA 1.570 53.537 52.037 -0.116 0.000 0.644 149 A CB -0.314 18.664 19.000 -0.036 0.000 0.805 149 A HN 0.264 nan 8.150 nan 0.000 0.449 150 A N -1.910 120.856 122.820 -0.089 0.000 2.345 150 A HA 0.398 4.717 4.320 -0.002 0.000 0.225 150 A C 0.583 178.223 177.584 0.093 0.000 1.243 150 A CA 0.495 52.538 52.037 0.009 0.000 0.875 150 A CB -0.649 18.363 19.000 0.020 0.000 0.929 150 A HN 0.722 nan 8.150 nan 0.000 0.502 151 H N -2.761 116.342 119.070 0.056 0.000 2.820 151 H HA -0.163 4.392 4.556 -0.002 0.000 0.295 151 H C 1.038 176.391 175.328 0.041 0.000 1.187 151 H CA 0.430 56.510 56.048 0.052 0.000 1.144 151 H CB -2.412 27.359 29.762 0.015 0.000 1.354 151 H HN 0.219 nan 8.280 nan 0.000 0.395 152 V N -0.430 119.563 119.914 0.131 0.000 2.295 152 V HA -0.305 3.814 4.120 -0.002 0.000 0.246 152 V C 2.604 178.780 176.094 0.137 0.000 1.049 152 V CA 2.185 64.512 62.300 0.045 0.000 1.024 152 V CB -0.888 30.853 31.823 -0.136 0.000 0.648 152 V HN 0.773 nan 8.190 nan 0.000 0.447 153 A N -0.341 122.659 122.820 0.301 0.000 1.940 153 A HA -0.281 4.038 4.320 -0.002 0.000 0.219 153 A C 2.145 179.726 177.584 -0.006 0.000 1.176 153 A CA 2.078 54.150 52.037 0.059 0.000 0.631 153 A CB -0.512 18.427 19.000 -0.101 0.000 0.814 153 A HN 0.655 nan 8.150 nan 0.000 0.446 154 E N -0.411 119.817 120.200 0.048 0.000 2.077 154 E HA -0.244 4.105 4.350 -0.002 0.000 0.193 154 E C 2.310 178.906 176.600 -0.006 0.000 0.989 154 E CA 1.565 57.979 56.400 0.022 0.000 0.800 154 E CB -0.212 29.526 29.700 0.063 0.000 0.746 154 E HN 0.772 nan 8.360 nan 0.000 0.452 155 Q N 0.300 120.096 119.800 -0.008 0.000 2.119 155 Q HA -0.095 4.244 4.340 -0.002 0.000 0.201 155 Q C 2.372 178.351 176.000 -0.036 0.000 0.972 155 Q CA 0.870 56.652 55.803 -0.035 0.000 0.847 155 Q CB -0.039 28.658 28.738 -0.068 0.000 0.903 155 Q HN 0.304 nan 8.270 nan 0.000 0.433 156 L N 0.310 121.496 121.223 -0.061 0.000 2.056 156 L HA -0.172 4.167 4.340 -0.002 0.000 0.207 156 L C 2.689 179.562 176.870 0.004 0.000 1.078 156 L CA 1.212 56.020 54.840 -0.053 0.000 0.749 156 L CB -0.446 41.530 42.059 -0.139 0.000 0.901 156 L HN 0.197 nan 8.230 nan 0.000 0.433 157 R N 0.527 121.002 120.500 -0.042 0.000 2.091 157 R HA -0.198 4.141 4.340 -0.002 0.000 0.238 157 R C 2.330 178.578 176.300 -0.086 0.000 1.136 157 R CA 1.566 57.625 56.100 -0.069 0.000 0.959 157 R CB -0.254 29.997 30.300 -0.083 0.000 0.856 157 R HN 0.334 nan 8.270 nan 0.000 0.437 158 A N 0.050 122.841 122.820 -0.048 0.000 1.902 158 A HA -0.227 4.092 4.320 -0.002 0.000 0.217 158 A C 2.037 179.608 177.584 -0.022 0.000 1.181 158 A CA 1.448 53.457 52.037 -0.046 0.000 0.623 158 A CB -0.897 18.092 19.000 -0.019 0.000 0.818 158 A HN 0.661 nan 8.150 nan 0.000 0.443 159 Y N 0.451 120.700 120.300 -0.085 0.000 2.163 159 Y HA -0.109 4.440 4.550 -0.002 0.000 0.288 159 Y C 1.911 177.792 175.900 -0.032 0.000 1.136 159 Y CA 1.815 59.879 58.100 -0.060 0.000 1.147 159 Y CB -0.364 38.035 38.460 -0.100 0.000 0.987 159 Y HN 0.190 nan 8.280 nan 0.000 0.509 160 L N 0.136 121.282 121.223 -0.128 0.000 2.046 160 L HA -0.187 4.152 4.340 -0.002 0.000 0.208 160 L C 2.204 178.951 176.870 -0.205 0.000 1.077 160 L CA 1.837 56.590 54.840 -0.146 0.000 0.747 160 L CB -0.476 41.621 42.059 0.064 0.000 0.896 160 L HN 0.285 nan 8.230 nan 0.000 0.432 161 E N -0.705 119.261 120.200 -0.389 0.000 2.371 161 E HA -0.009 4.340 4.350 -0.002 0.000 0.194 161 E C 1.673 178.080 176.600 -0.322 0.000 1.012 161 E CA 0.557 56.542 56.400 -0.692 0.000 0.860 161 E CB 0.234 29.445 29.700 -0.816 0.000 0.811 161 E HN 0.545 nan 8.360 nan 0.000 0.502 162 G N 0.389 109.061 108.800 -0.214 0.000 2.463 162 G HA2 -0.076 3.883 3.960 -0.002 0.000 0.211 162 G HA3 -0.076 3.883 3.960 -0.002 0.000 0.211 162 G C 1.362 176.216 174.900 -0.077 0.000 1.881 162 G CA 0.321 45.353 45.100 -0.114 0.000 0.722 162 G HN 0.016 nan 8.290 nan 0.000 0.709 163 T N 0.683 115.204 114.554 -0.055 0.000 2.653 163 T HA -0.278 4.071 4.350 -0.002 0.000 0.268 163 T C 2.294 176.992 174.700 -0.004 0.000 1.035 163 T CA 1.737 63.877 62.100 0.066 0.000 1.154 163 T CB -0.714 68.247 68.868 0.155 0.000 0.862 163 T HN 0.376 nan 8.240 nan 0.000 0.441 164 c N 1.848 120.192 118.600 -0.426 0.000 2.413 164 c HA -0.083 4.486 4.570 -0.002 0.000 0.276 164 c C 2.924 177.005 174.090 -0.016 0.000 1.236 164 c CA 1.227 57.364 56.329 -0.319 0.000 1.735 164 c CB -1.339 40.850 42.510 -0.535 0.000 2.031 164 c HN 0.556 nan 8.230 nan 0.000 0.474 165 V N -0.570 119.332 119.914 -0.020 0.000 2.548 165 V HA -0.104 4.015 4.120 -0.002 0.000 0.249 165 V C 2.172 178.253 176.094 -0.022 0.000 1.055 165 V CA 2.278 64.592 62.300 0.023 0.000 1.065 165 V CB -1.165 30.715 31.823 0.096 0.000 0.681 165 V HN 0.605 nan 8.190 nan 0.000 0.462 166 E N -0.117 120.074 120.200 -0.014 0.000 2.051 166 E HA -0.185 4.164 4.350 -0.002 0.000 0.192 166 E C 1.866 178.332 176.600 -0.224 0.000 0.991 166 E CA 2.000 58.344 56.400 -0.094 0.000 0.799 166 E CB -0.297 29.358 29.700 -0.076 0.000 0.748 166 E HN 0.767 nan 8.360 nan 0.000 0.449 167 W N 0.671 121.844 121.300 -0.212 0.000 2.418 167 W HA -0.067 4.592 4.660 -0.002 0.000 0.292 167 W C 2.137 178.253 176.519 -0.671 0.000 1.213 167 W CA 0.197 57.283 57.345 -0.431 0.000 1.283 167 W CB -0.482 28.800 29.460 -0.296 0.000 1.119 167 W HN 0.117 nan 8.180 nan 0.000 0.542 168 L N 1.268 122.395 121.223 -0.160 0.000 2.012 168 L HA -0.198 4.141 4.340 -0.002 0.000 0.210 168 L C 2.315 178.948 176.870 -0.395 0.000 1.073 168 L CA 1.967 56.694 54.840 -0.187 0.000 0.748 168 L CB -0.863 41.145 42.059 -0.085 0.000 0.891 168 L HN -0.052 nan 8.230 nan 0.000 0.431 169 R N -0.820 119.441 120.500 -0.398 0.000 2.091 169 R HA -0.187 4.152 4.340 -0.002 0.000 0.238 169 R C 2.461 178.534 176.300 -0.378 0.000 1.136 169 R CA 1.599 57.402 56.100 -0.495 0.000 0.959 169 R CB -0.517 29.691 30.300 -0.154 0.000 0.856 169 R HN 0.438 nan 8.270 nan 0.000 0.437 170 R N 0.273 120.550 120.500 -0.372 0.000 2.083 170 R HA -0.192 4.147 4.340 -0.002 0.000 0.237 170 R C 1.859 178.034 176.300 -0.209 0.000 1.137 170 R CA 1.700 57.599 56.100 -0.334 0.000 0.951 170 R CB -0.253 29.717 30.300 -0.550 0.000 0.851 170 R HN 0.196 nan 8.270 nan 0.000 0.434 171 Y N 1.009 121.167 120.300 -0.237 0.000 2.181 171 Y HA -0.155 4.394 4.550 -0.001 0.000 0.288 171 Y C 2.272 177.794 175.900 -0.630 0.000 1.146 171 Y CA 0.822 58.694 58.100 -0.380 0.000 1.164 171 Y CB -0.773 37.435 38.460 -0.420 0.000 0.982 171 Y HN 0.053 nan 8.280 nan 0.000 0.515 172 L N -0.340 120.602 121.223 -0.470 0.000 2.079 172 L HA -0.232 4.107 4.340 -0.002 0.000 0.210 172 L C 2.494 179.192 176.870 -0.286 0.000 1.081 172 L CA 1.816 56.312 54.840 -0.573 0.000 0.752 172 L CB -0.421 41.020 42.059 -1.029 0.000 0.896 172 L HN 0.149 nan 8.230 nan 0.000 0.433 173 E N 0.548 120.665 120.200 -0.137 0.000 2.028 173 E HA -0.183 4.166 4.350 -0.002 0.000 0.191 173 E C 1.924 178.494 176.600 -0.050 0.000 0.988 173 E CA 1.395 57.806 56.400 0.018 0.000 0.799 173 E CB -0.044 29.696 29.700 0.066 0.000 0.755 173 E HN 0.299 nan 8.360 nan 0.000 0.447 174 N N -0.284 118.374 118.700 -0.070 0.000 2.244 174 N HA -0.051 4.688 4.740 -0.002 0.000 0.183 174 N C 1.217 176.703 175.510 -0.040 0.000 1.016 174 N CA 1.420 54.470 53.050 0.001 0.000 0.866 174 N CB -0.352 38.202 38.487 0.111 0.000 0.980 174 N HN 0.269 nan 8.380 nan 0.000 0.430 175 G N 0.840 109.437 108.800 -0.338 0.000 3.609 175 G HA2 0.012 3.971 3.960 -0.002 0.000 0.280 175 G HA3 0.012 3.971 3.960 -0.002 0.000 0.280 175 G C 1.182 175.861 174.900 -0.367 0.000 1.155 175 G CA -0.272 44.485 45.100 -0.571 0.000 0.876 175 G HN 0.361 nan 8.290 nan 0.000 0.535 176 K N 0.358 120.648 120.400 -0.183 0.000 2.103 176 K HA -0.102 4.217 4.320 -0.002 0.000 0.207 176 K C 1.455 178.028 176.600 -0.045 0.000 1.048 176 K CA 1.155 57.388 56.287 -0.090 0.000 0.930 176 K CB -0.044 32.450 32.500 -0.010 0.000 0.716 176 K HN 0.078 nan 8.250 nan 0.000 0.444 177 E N 0.795 120.981 120.200 -0.024 0.000 2.209 177 E HA -0.137 4.213 4.350 -0.002 0.000 0.196 177 E C 1.960 178.561 176.600 0.002 0.000 0.993 177 E CA 1.964 58.368 56.400 0.007 0.000 0.819 177 E CB -0.064 29.652 29.700 0.026 0.000 0.745 177 E HN 0.774 nan 8.360 nan 0.000 0.477 178 T N -2.591 111.947 114.554 -0.026 0.000 3.085 178 T HA 0.167 4.516 4.350 -0.002 0.000 0.241 178 T C 2.181 176.832 174.700 -0.081 0.000 0.988 178 T CA -0.240 61.830 62.100 -0.049 0.000 1.117 178 T CB -0.480 68.380 68.868 -0.014 0.000 0.978 178 T HN -0.009 nan 8.240 nan 0.000 0.454 179 L N 0.871 122.019 121.223 -0.125 0.000 2.131 179 L HA 0.043 4.382 4.340 -0.002 0.000 0.210 179 L C 2.393 179.310 176.870 0.079 0.000 1.092 179 L CA 1.302 56.096 54.840 -0.077 0.000 0.759 179 L CB -0.573 41.294 42.059 -0.320 0.000 0.903 179 L HN 0.338 nan 8.230 nan 0.000 0.435 180 Q N -0.346 119.486 119.800 0.053 0.000 2.222 180 Q HA 0.128 4.467 4.340 -0.002 0.000 0.206 180 Q C 0.264 176.360 176.000 0.160 0.000 0.877 180 Q CA -0.109 55.789 55.803 0.159 0.000 0.958 180 Q CB 0.540 29.359 28.738 0.134 0.000 1.075 180 Q HN 0.253 nan 8.270 nan 0.000 0.483 181 R N 1.482 122.067 120.500 0.142 0.000 2.445 181 R HA 0.260 4.599 4.340 -0.002 0.000 0.308 181 R C -0.660 175.777 176.300 0.229 0.000 0.961 181 R CA -0.129 56.055 56.100 0.141 0.000 0.862 181 R CB 1.102 31.449 30.300 0.079 0.000 1.144 181 R HN 0.007 nan 8.270 nan 0.000 0.447 182 T N 0.242 114.940 114.554 0.240 0.000 2.875 182 T HA 0.332 4.681 4.350 -0.002 0.000 0.284 182 T C -0.567 174.310 174.700 0.295 0.000 0.995 182 T CA -0.946 61.352 62.100 0.329 0.000 1.060 182 T CB 1.520 70.555 68.868 0.279 0.000 0.967 182 T HN 0.388 nan 8.240 nan 0.000 0.476 183 D N 2.091 122.715 120.400 0.374 0.000 2.441 183 D HA 0.524 5.164 4.640 -0.002 0.000 0.231 183 D C 0.154 176.577 176.300 0.205 0.000 1.073 183 D CA -0.258 53.899 54.000 0.261 0.000 0.850 183 D CB 1.194 42.147 40.800 0.256 0.000 1.062 183 D HN 0.900 nan 8.370 nan 0.000 0.524 184 A N 3.921 126.819 122.820 0.131 0.000 2.445 184 A HA 0.402 4.721 4.320 -0.002 0.000 0.242 184 A C -2.030 175.541 177.584 -0.021 0.000 1.075 184 A CA -0.894 51.154 52.037 0.018 0.000 0.777 184 A CB -0.145 18.897 19.000 0.069 0.000 1.013 184 A HN 0.320 nan 8.150 nan 0.000 0.493 185 P HA 0.116 nan 4.420 nan 0.000 0.268 185 P C -0.922 176.429 177.300 0.085 0.000 1.204 185 P CA 0.144 63.260 63.100 0.026 0.000 0.768 185 P CB 0.433 32.022 31.700 -0.186 0.000 0.842 186 K N 2.019 122.515 120.400 0.160 0.000 2.276 186 K HA 0.333 4.652 4.320 -0.002 0.000 0.285 186 K C 0.604 177.329 176.600 0.208 0.000 1.062 186 K CA -0.300 56.075 56.287 0.147 0.000 0.918 186 K CB 0.456 33.035 32.500 0.131 0.000 1.055 186 K HN 0.487 nan 8.250 nan 0.000 0.477 187 T N 0.488 115.150 114.554 0.180 0.000 2.856 187 T HA 0.460 4.809 4.350 -0.002 0.000 0.283 187 T C -0.451 174.422 174.700 0.289 0.000 1.008 187 T CA -0.876 61.350 62.100 0.211 0.000 0.997 187 T CB 1.365 70.294 68.868 0.101 0.000 0.992 187 T HN 0.789 nan 8.240 nan 0.000 0.454 188 H N 1.411 120.602 119.070 0.202 0.000 2.981 188 H HA 0.566 5.121 4.556 -0.003 0.000 0.327 188 H C -1.934 173.598 175.328 0.340 0.000 1.342 188 H CA -1.297 54.869 56.048 0.197 0.000 1.123 188 H CB 1.727 31.560 29.762 0.118 0.000 1.851 188 H HN 0.776 nan 8.280 nan 0.000 0.531 189 M N 2.273 122.074 119.600 0.334 0.000 2.383 189 M HA 0.388 4.867 4.480 -0.002 0.000 0.325 189 M C -0.889 175.742 176.300 0.552 0.000 1.092 189 M CA -0.448 55.096 55.300 0.406 0.000 0.961 189 M CB 1.943 34.829 32.600 0.477 0.000 1.672 189 M HN 0.907 nan 8.290 nan 0.000 0.438 190 T N -0.250 114.570 114.554 0.443 0.000 2.942 190 T HA 0.529 4.878 4.350 -0.002 0.000 0.289 190 T C -1.002 173.570 174.700 -0.213 0.000 1.044 190 T CA -0.678 61.582 62.100 0.267 0.000 1.023 190 T CB 1.595 70.679 68.868 0.360 0.000 1.123 190 T HN 0.781 nan 8.240 nan 0.000 0.512 191 H N 0.881 119.466 119.070 -0.810 0.000 2.689 191 H HA 0.326 4.881 4.556 -0.002 0.000 0.346 191 H C -1.483 173.281 175.328 -0.941 0.000 1.037 191 H CA -0.602 54.839 56.048 -1.011 0.000 1.234 191 H CB 1.286 30.091 29.762 -1.595 0.000 1.572 191 H HN 0.822 nan 8.280 nan 0.000 0.524 192 H N 3.537 122.174 119.070 -0.722 0.000 3.078 192 H HA 0.312 4.867 4.556 -0.002 0.000 0.319 192 H C -0.192 174.808 175.328 -0.546 0.000 0.995 192 H CA -0.514 55.262 56.048 -0.455 0.000 1.417 192 H CB 1.303 30.898 29.762 -0.279 0.000 1.598 192 H HN 0.715 nan 8.280 nan 0.000 0.515 193 A N 2.318 124.918 122.820 -0.368 0.000 2.511 193 A HA 0.204 4.523 4.320 -0.002 0.000 0.242 193 A C 1.382 178.855 177.584 -0.184 0.000 1.069 193 A CA 0.155 52.032 52.037 -0.267 0.000 0.763 193 A CB 0.162 19.103 19.000 -0.098 0.000 1.001 193 A HN 0.627 nan 8.150 nan 0.000 0.498 194 V N -0.002 119.790 119.914 -0.203 0.000 3.477 194 V HA 0.464 4.584 4.120 -0.002 0.000 0.297 194 V C 0.416 176.408 176.094 -0.171 0.000 1.433 194 V CA 0.943 63.140 62.300 -0.170 0.000 1.052 194 V CB -1.511 30.203 31.823 -0.181 0.000 0.895 194 V HN 1.642 nan 8.190 nan 0.000 0.438 195 S N 0.194 115.775 115.700 -0.199 0.000 2.669 195 S HA 0.269 4.738 4.470 -0.002 0.000 0.266 195 S C -0.222 174.281 174.600 -0.162 0.000 1.149 195 S CA 0.212 58.289 58.200 -0.206 0.000 0.842 195 S CB 0.926 63.894 63.200 -0.387 0.000 1.160 195 S HN 0.382 nan 8.310 nan 0.000 0.487 196 D N 0.050 120.410 120.400 -0.067 0.000 2.336 196 D HA 0.047 4.686 4.640 -0.002 0.000 0.229 196 D C 0.968 177.331 176.300 0.105 0.000 1.061 196 D CA 0.906 54.930 54.000 0.039 0.000 0.875 196 D CB -0.655 40.200 40.800 0.091 0.000 0.904 196 D HN 0.830 nan 8.370 nan 0.000 0.525 197 H N -2.325 116.736 119.070 -0.015 0.000 3.394 197 H HA 0.424 4.980 4.556 -0.001 0.000 0.256 197 H C -0.746 174.563 175.328 -0.032 0.000 1.180 197 H CA -0.464 55.576 56.048 -0.013 0.000 1.064 197 H CB -0.163 29.594 29.762 -0.009 0.000 1.854 197 H HN 0.054 nan 8.280 nan 0.000 0.731 198 E N 0.933 120.935 120.200 -0.330 0.000 2.383 198 E HA 0.815 5.164 4.350 -0.002 0.000 0.275 198 E C -1.286 175.161 176.600 -0.255 0.000 0.918 198 E CA -0.956 55.292 56.400 -0.253 0.000 0.764 198 E CB 2.898 32.420 29.700 -0.297 0.000 1.252 198 E HN 0.412 nan 8.360 nan 0.000 0.449 199 A N 0.866 123.516 122.820 -0.283 0.000 2.594 199 A HA 0.663 4.982 4.320 -0.002 0.000 0.295 199 A C -1.001 176.332 177.584 -0.419 0.000 1.071 199 A CA -0.746 51.051 52.037 -0.401 0.000 0.685 199 A CB 1.821 20.487 19.000 -0.556 0.000 1.285 199 A HN 0.407 nan 8.150 nan 0.000 0.405 200 T N 2.184 116.491 114.554 -0.411 0.000 2.771 200 T HA 0.520 4.869 4.350 -0.002 0.000 0.291 200 T C -0.215 174.262 174.700 -0.372 0.000 0.954 200 T CA 0.088 61.980 62.100 -0.346 0.000 1.045 200 T CB 0.020 68.749 68.868 -0.231 0.000 0.917 200 T HN 0.403 nan 8.240 nan 0.000 0.484 201 L N 3.854 124.846 121.223 -0.385 0.000 2.282 201 L HA 0.572 4.911 4.340 -0.002 0.000 0.288 201 L C 0.485 177.342 176.870 -0.023 0.000 1.033 201 L CA -0.723 53.973 54.840 -0.240 0.000 0.807 201 L CB 1.176 43.082 42.059 -0.256 0.000 1.209 201 L HN 0.414 nan 8.230 nan 0.000 0.423 202 R N 2.731 123.281 120.500 0.083 0.000 2.393 202 R HA 0.411 4.750 4.340 -0.002 0.000 0.315 202 R C -1.237 175.109 176.300 0.077 0.000 0.952 202 R CA -0.443 55.655 56.100 -0.003 0.000 0.842 202 R CB 1.551 31.644 30.300 -0.345 0.000 1.163 202 R HN 0.715 nan 8.270 nan 0.000 0.450 203 c N 6.750 125.422 118.600 0.121 0.000 2.265 203 c HA 0.540 5.109 4.570 -0.002 0.000 0.332 203 c C -0.972 173.076 174.090 -0.070 0.000 1.248 203 c CA -0.659 55.684 56.329 0.023 0.000 1.727 203 c CB -0.667 41.716 42.510 -0.211 0.000 2.348 203 c HN 0.883 nan 8.230 nan 0.000 0.519 204 W N 4.446 125.709 121.300 -0.061 0.000 2.520 204 W HA 0.617 5.275 4.660 -0.003 0.000 0.323 204 W C 0.003 176.562 176.519 0.066 0.000 1.062 204 W CA -0.411 56.937 57.345 0.005 0.000 1.215 204 W CB 1.425 30.736 29.460 -0.247 0.000 1.340 204 W HN 0.910 nan 8.180 nan 0.000 0.516 205 A N 4.559 127.624 122.820 0.408 0.000 2.335 205 A HA 0.878 5.197 4.320 -0.002 0.000 0.304 205 A C -1.370 176.575 177.584 0.601 0.000 1.118 205 A CA -0.584 51.668 52.037 0.358 0.000 0.757 205 A CB 0.569 19.623 19.000 0.090 0.000 1.188 205 A HN 0.695 nan 8.150 nan 0.000 0.460 206 L N 1.196 122.727 121.223 0.513 0.000 2.354 206 L HA 0.628 4.967 4.340 -0.002 0.000 0.264 206 L C 0.969 178.018 176.870 0.299 0.000 1.008 206 L CA -0.802 54.276 54.840 0.396 0.000 0.819 206 L CB 2.030 44.266 42.059 0.295 0.000 1.339 206 L HN 0.876 nan 8.230 nan 0.000 0.420 207 S N 1.172 116.936 115.700 0.107 0.000 3.641 207 S HA -0.205 4.264 4.470 -0.002 0.000 0.346 207 S C -0.267 174.404 174.600 0.118 0.000 1.074 207 S CA 0.771 59.001 58.200 0.051 0.000 1.026 207 S CB -1.201 62.044 63.200 0.075 0.000 0.908 207 S HN 0.499 nan 8.310 nan 0.000 0.479 208 F N -0.377 119.656 119.950 0.138 0.000 2.440 208 F HA 0.829 5.355 4.527 -0.001 0.000 0.328 208 F C -0.503 175.519 175.800 0.371 0.000 1.070 208 F CA -1.341 56.721 58.000 0.104 0.000 1.011 208 F CB 0.666 39.558 39.000 -0.180 0.000 1.226 208 F HN 0.143 nan 8.300 nan 0.000 0.491 209 Y N 1.998 122.588 120.300 0.484 0.000 2.436 209 Y HA 0.476 5.025 4.550 -0.002 0.000 0.327 209 Y C -3.015 173.204 175.900 0.531 0.000 1.138 209 Y CA -2.300 56.103 58.100 0.505 0.000 1.042 209 Y CB 2.225 40.886 38.460 0.335 0.000 1.302 209 Y HN 0.447 nan 8.280 nan 0.000 0.439 210 P HA 0.267 nan 4.420 nan 0.000 0.286 210 P C -0.123 177.151 177.300 -0.043 0.000 1.293 210 P CA 0.465 63.212 63.100 -0.589 0.000 0.770 210 P CB 0.789 32.186 31.700 -0.506 0.000 1.206 211 A N -0.971 121.587 122.820 -0.437 0.000 2.014 211 A HA -0.090 4.229 4.320 -0.002 0.000 0.218 211 A C 1.031 178.597 177.584 -0.031 0.000 1.163 211 A CA 0.977 52.703 52.037 -0.519 0.000 0.652 211 A CB -1.164 17.005 19.000 -1.385 0.000 0.808 211 A HN 0.574 nan 8.150 nan 0.000 0.449 212 E N 0.001 120.119 120.200 -0.136 0.000 2.480 212 E HA 0.340 4.689 4.350 -0.002 0.000 0.258 212 E C -0.531 176.025 176.600 -0.075 0.000 0.984 212 E CA 0.527 56.854 56.400 -0.121 0.000 0.930 212 E CB -0.053 29.538 29.700 -0.182 0.000 0.936 212 E HN 0.417 nan 8.360 nan 0.000 0.466 213 I N 2.985 123.508 120.570 -0.077 0.000 2.908 213 I HA 0.330 4.499 4.170 -0.002 0.000 0.300 213 I C -1.395 174.655 176.117 -0.111 0.000 1.385 213 I CA -0.373 60.854 61.300 -0.122 0.000 1.004 213 I CB 2.276 40.068 38.000 -0.346 0.000 1.309 213 I HN 0.474 nan 8.210 nan 0.000 0.449 214 T N 6.630 121.119 114.554 -0.107 0.000 2.841 214 T HA 0.606 4.955 4.350 -0.002 0.000 0.285 214 T C -1.111 173.536 174.700 -0.090 0.000 0.991 214 T CA -0.381 61.669 62.100 -0.084 0.000 0.966 214 T CB 1.346 70.176 68.868 -0.064 0.000 0.962 214 T HN 0.175 nan 8.240 nan 0.000 0.438 215 L N 4.084 125.255 121.223 -0.087 0.000 2.333 215 L HA 0.706 5.045 4.340 -0.002 0.000 0.280 215 L C 0.522 177.341 176.870 -0.085 0.000 1.004 215 L CA -0.308 54.467 54.840 -0.109 0.000 0.820 215 L CB 1.588 43.578 42.059 -0.115 0.000 1.247 215 L HN 0.876 nan 8.230 nan 0.000 0.416 216 T N -1.642 112.854 114.554 -0.096 0.000 2.903 216 T HA 0.626 4.975 4.350 -0.002 0.000 0.299 216 T C -1.015 173.660 174.700 -0.043 0.000 1.093 216 T CA -0.772 61.316 62.100 -0.019 0.000 1.002 216 T CB 1.073 69.949 68.868 0.014 0.000 1.127 216 T HN 0.301 nan 8.240 nan 0.000 0.488 217 W N 0.982 122.369 121.300 0.144 0.000 2.496 217 W HA 0.596 5.255 4.660 -0.003 0.000 0.327 217 W C 0.248 176.876 176.519 0.182 0.000 1.086 217 W CA -0.564 56.899 57.345 0.197 0.000 1.222 217 W CB 1.705 31.267 29.460 0.170 0.000 1.304 217 W HN 0.636 nan 8.180 nan 0.000 0.547 218 Q N 2.332 122.452 119.800 0.532 0.000 2.377 218 Q HA 0.531 4.870 4.340 -0.002 0.000 0.271 218 Q C -0.816 175.324 176.000 0.234 0.000 1.077 218 Q CA -1.306 54.678 55.803 0.301 0.000 0.820 218 Q CB 3.035 31.898 28.738 0.208 0.000 1.347 218 Q HN 0.358 nan 8.270 nan 0.000 0.444 219 R N 1.608 122.126 120.500 0.032 0.000 2.439 219 R HA 0.151 4.490 4.340 -0.002 0.000 0.310 219 R C -1.080 175.130 176.300 -0.150 0.000 0.955 219 R CA -0.189 55.760 56.100 -0.252 0.000 0.853 219 R CB 0.701 30.765 30.300 -0.394 0.000 1.171 219 R HN 0.675 nan 8.270 nan 0.000 0.449 220 D N 3.391 123.705 120.400 -0.143 0.000 2.751 220 D HA -0.188 4.451 4.640 -0.002 0.000 0.233 220 D C 0.649 176.939 176.300 -0.018 0.000 1.149 220 D CA 1.939 55.901 54.000 -0.065 0.000 0.682 220 D CB -0.971 39.785 40.800 -0.073 0.000 1.068 220 D HN 1.082 nan 8.370 nan 0.000 0.429 221 G N -0.123 108.686 108.800 0.016 0.000 2.143 221 G HA2 -0.331 3.628 3.960 -0.002 0.000 0.249 221 G HA3 -0.331 3.628 3.960 -0.002 0.000 0.249 221 G C 0.045 174.942 174.900 -0.004 0.000 0.981 221 G CA 0.608 45.723 45.100 0.025 0.000 0.665 221 G HN 0.632 nan 8.290 nan 0.000 0.528 222 E N 0.258 120.456 120.200 -0.003 0.000 2.266 222 E HA 0.450 4.799 4.350 -0.002 0.000 0.268 222 E C -0.890 175.718 176.600 0.014 0.000 0.879 222 E CA -1.014 55.382 56.400 -0.007 0.000 0.762 222 E CB 1.016 30.712 29.700 -0.008 0.000 1.199 222 E HN 0.035 nan 8.360 nan 0.000 0.422 223 D N 2.636 123.040 120.400 0.008 0.000 2.533 223 D HA -0.034 4.605 4.640 -0.002 0.000 0.236 223 D C -0.537 175.808 176.300 0.075 0.000 1.137 223 D CA 0.822 54.846 54.000 0.040 0.000 0.867 223 D CB 0.835 41.645 40.800 0.017 0.000 1.170 223 D HN 0.326 nan 8.370 nan 0.000 0.474 224 Q N 0.772 120.656 119.800 0.140 0.000 2.330 224 Q HA 0.384 4.723 4.340 -0.002 0.000 0.269 224 Q C 0.158 176.250 176.000 0.154 0.000 1.022 224 Q CA -0.546 55.343 55.803 0.144 0.000 0.796 224 Q CB 1.205 30.057 28.738 0.191 0.000 1.271 224 Q HN 0.480 nan 8.270 nan 0.000 0.450 225 T N -0.394 114.218 114.554 0.097 0.000 2.964 225 T HA 0.173 4.522 4.350 -0.002 0.000 0.249 225 T C 0.397 175.127 174.700 0.050 0.000 1.000 225 T CA -0.234 61.915 62.100 0.082 0.000 0.992 225 T CB 0.259 69.161 68.868 0.057 0.000 1.087 225 T HN 0.485 nan 8.240 nan 0.000 0.489 226 Q N 2.359 122.182 119.800 0.039 0.000 2.315 226 Q HA 0.069 4.408 4.340 -0.002 0.000 0.289 226 Q C -0.012 175.985 176.000 -0.005 0.000 1.044 226 Q CA 0.783 56.597 55.803 0.018 0.000 0.920 226 Q CB 0.069 28.819 28.738 0.021 0.000 1.214 226 Q HN 0.495 nan 8.270 nan 0.000 0.392 227 D N 0.457 120.843 120.400 -0.023 0.000 2.870 227 D HA -0.146 4.493 4.640 -0.002 0.000 0.228 227 D C -0.110 176.136 176.300 -0.091 0.000 1.147 227 D CA 1.450 55.413 54.000 -0.061 0.000 0.757 227 D CB -1.294 39.455 40.800 -0.085 0.000 1.091 227 D HN 0.705 nan 8.370 nan 0.000 0.429 228 T N -2.467 112.064 114.554 -0.039 0.000 2.940 228 T HA 0.642 4.991 4.350 -0.002 0.000 0.288 228 T C -0.335 174.389 174.700 0.039 0.000 1.033 228 T CA -0.806 61.288 62.100 -0.011 0.000 1.033 228 T CB 3.442 72.356 68.868 0.077 0.000 1.079 228 T HN 0.151 nan 8.240 nan 0.000 0.496 229 E N 0.836 121.097 120.200 0.102 0.000 2.275 229 E HA 0.554 4.903 4.350 -0.002 0.000 0.270 229 E C -2.050 174.602 176.600 0.087 0.000 0.882 229 E CA -0.986 55.472 56.400 0.096 0.000 0.758 229 E CB 1.870 31.664 29.700 0.156 0.000 1.195 229 E HN 0.591 nan 8.360 nan 0.000 0.419 230 L N 6.036 127.224 121.223 -0.058 0.000 2.343 230 L HA 0.423 4.762 4.340 -0.002 0.000 0.278 230 L C -1.001 175.667 176.870 -0.336 0.000 0.996 230 L CA -0.765 53.983 54.840 -0.153 0.000 0.831 230 L CB 1.557 43.580 42.059 -0.059 0.000 1.232 230 L HN 0.439 nan 8.230 nan 0.000 0.413 231 V N 1.547 121.073 119.914 -0.646 0.000 2.904 231 V HA 0.569 4.688 4.120 -0.002 0.000 0.305 231 V C 0.256 176.139 176.094 -0.351 0.000 1.067 231 V CA -0.752 61.176 62.300 -0.621 0.000 1.044 231 V CB 0.969 32.180 31.823 -1.019 0.000 1.050 231 V HN 0.727 nan 8.190 nan 0.000 0.475 232 E N 1.627 121.685 120.200 -0.236 0.000 2.392 232 E HA 0.165 4.514 4.350 -0.002 0.000 0.264 232 E C 0.329 176.874 176.600 -0.092 0.000 1.024 232 E CA 0.088 56.407 56.400 -0.134 0.000 0.903 232 E CB 0.472 30.115 29.700 -0.096 0.000 0.963 232 E HN 0.847 nan 8.360 nan 0.000 0.432 233 T N 3.870 118.408 114.554 -0.027 0.000 2.908 233 T HA 0.134 4.483 4.350 -0.002 0.000 0.301 233 T C 0.650 175.402 174.700 0.088 0.000 1.019 233 T CA 0.199 62.340 62.100 0.069 0.000 1.152 233 T CB 0.125 69.047 68.868 0.090 0.000 0.966 233 T HN 0.357 nan 8.240 nan 0.000 0.540 234 R N 3.086 123.674 120.500 0.146 0.000 2.744 234 R HA 0.582 4.921 4.340 -0.002 0.000 0.279 234 R C -3.278 173.125 176.300 0.171 0.000 0.977 234 R CA -2.492 53.690 56.100 0.137 0.000 0.906 234 R CB 1.457 31.798 30.300 0.068 0.000 1.197 234 R HN 0.269 nan 8.270 nan 0.000 0.463 235 P HA 0.085 nan 4.420 nan 0.000 0.280 235 P C -0.002 177.205 177.300 -0.157 0.000 1.244 235 P CA -0.151 62.853 63.100 -0.159 0.000 0.784 235 P CB 1.673 33.302 31.700 -0.119 0.000 0.913 236 A N 3.234 125.901 122.820 -0.255 0.000 2.014 236 A HA 0.239 4.558 4.320 -0.002 0.000 0.218 236 A C 1.684 179.197 177.584 -0.118 0.000 1.163 236 A CA 1.554 53.507 52.037 -0.141 0.000 0.652 236 A CB -1.267 17.647 19.000 -0.144 0.000 0.808 236 A HN 0.699 nan 8.150 nan 0.000 0.449 237 G N -0.321 108.382 108.800 -0.162 0.000 2.201 237 G HA2 -0.230 3.729 3.960 -0.002 0.000 0.212 237 G HA3 -0.230 3.729 3.960 -0.002 0.000 0.212 237 G C 0.221 175.055 174.900 -0.109 0.000 0.994 237 G CA 0.788 45.820 45.100 -0.113 0.000 0.644 237 G HN 0.864 nan 8.290 nan 0.000 0.508 238 D N -0.578 119.744 120.400 -0.130 0.000 2.501 238 D HA 0.463 5.102 4.640 -0.002 0.000 0.224 238 D C 1.611 177.843 176.300 -0.113 0.000 1.202 238 D CA 0.504 54.444 54.000 -0.100 0.000 0.829 238 D CB -0.195 40.559 40.800 -0.075 0.000 1.023 238 D HN 1.521 nan 8.370 nan 0.000 0.499 239 G N 0.049 108.748 108.800 -0.169 0.000 2.234 239 G HA2 -0.258 3.701 3.960 -0.002 0.000 0.235 239 G HA3 -0.258 3.701 3.960 -0.002 0.000 0.235 239 G C 0.551 175.328 174.900 -0.204 0.000 0.997 239 G CA 0.372 45.389 45.100 -0.139 0.000 0.623 239 G HN 0.824 nan 8.290 nan 0.000 0.514 240 T N -1.392 112.986 114.554 -0.294 0.000 2.910 240 T HA 0.810 5.159 4.350 -0.002 0.000 0.279 240 T C -0.122 174.117 174.700 -0.768 0.000 0.989 240 T CA -0.686 61.239 62.100 -0.291 0.000 0.968 240 T CB 2.080 70.883 68.868 -0.108 0.000 1.135 240 T HN 0.429 nan 8.240 nan 0.000 0.562 241 F N -0.422 119.255 119.950 -0.456 0.000 2.611 241 F HA 0.624 5.151 4.527 -0.001 0.000 0.324 241 F C 0.295 175.511 175.800 -0.973 0.000 1.061 241 F CA -1.000 56.593 58.000 -0.678 0.000 0.954 241 F CB 2.369 40.942 39.000 -0.710 0.000 1.301 241 F HN 0.571 nan 8.300 nan 0.000 0.482 242 Q N 0.979 120.639 119.800 -0.233 0.000 2.421 242 Q HA 0.634 4.973 4.340 -0.002 0.000 0.280 242 Q C -1.460 174.765 176.000 0.376 0.000 1.085 242 Q CA -1.293 54.598 55.803 0.147 0.000 0.807 242 Q CB 3.838 32.706 28.738 0.217 0.000 1.405 242 Q HN 0.530 nan 8.270 nan 0.000 0.419 243 K N 1.360 122.061 120.400 0.501 0.000 2.568 243 K HA 0.525 4.844 4.320 -0.002 0.000 0.273 243 K C -1.970 174.753 176.600 0.205 0.000 0.951 243 K CA -0.624 55.807 56.287 0.240 0.000 0.854 243 K CB 2.015 34.653 32.500 0.230 0.000 1.424 243 K HN 0.753 nan 8.250 nan 0.000 0.427 244 W N 0.791 122.039 121.300 -0.088 0.000 3.083 244 W HA 0.813 5.471 4.660 -0.003 0.000 0.333 244 W C -1.927 174.484 176.519 -0.179 0.000 1.217 244 W CA -1.081 56.094 57.345 -0.282 0.000 1.170 244 W CB 1.308 30.277 29.460 -0.819 0.000 1.437 244 W HN 0.679 nan 8.180 nan 0.000 0.557 245 A N 1.401 124.422 122.820 0.335 0.000 2.393 245 A HA 0.899 5.218 4.320 -0.002 0.000 0.306 245 A C -1.330 176.665 177.584 0.685 0.000 1.050 245 A CA -0.511 51.777 52.037 0.419 0.000 0.724 245 A CB 1.407 20.537 19.000 0.217 0.000 1.248 245 A HN 1.299 nan 8.150 nan 0.000 0.424 246 A N 0.744 123.934 122.820 0.616 0.000 2.423 246 A HA 0.876 5.195 4.320 -0.002 0.000 0.304 246 A C -1.145 176.382 177.584 -0.096 0.000 1.104 246 A CA -0.641 51.567 52.037 0.285 0.000 0.757 246 A CB 1.727 20.764 19.000 0.063 0.000 1.313 246 A HN 2.094 nan 8.150 nan 0.000 0.423 247 V N 1.604 121.193 119.914 -0.542 0.000 2.841 247 V HA 0.591 4.710 4.120 -0.002 0.000 0.310 247 V C -1.102 174.645 176.094 -0.579 0.000 1.090 247 V CA -0.480 61.395 62.300 -0.709 0.000 0.930 247 V CB 2.116 33.164 31.823 -1.290 0.000 1.014 247 V HN 0.844 nan 8.190 nan 0.000 0.425 248 V N 6.875 126.538 119.914 -0.419 0.000 2.465 248 V HA 0.628 4.747 4.120 -0.002 0.000 0.279 248 V C 0.032 175.871 176.094 -0.424 0.000 1.045 248 V CA 0.090 62.170 62.300 -0.367 0.000 0.938 248 V CB 1.415 33.097 31.823 -0.236 0.000 0.986 248 V HN 0.951 nan 8.190 nan 0.000 0.467 249 V N 3.469 123.114 119.914 -0.447 0.000 2.962 249 V HA 0.748 4.867 4.120 -0.002 0.000 0.313 249 V C -2.943 173.024 176.094 -0.211 0.000 1.099 249 V CA -2.978 59.059 62.300 -0.440 0.000 0.971 249 V CB 2.210 33.557 31.823 -0.793 0.000 1.028 249 V HN 0.644 nan 8.190 nan 0.000 0.430 250 P HA 0.269 nan 4.420 nan 0.000 0.271 250 P C -0.064 177.241 177.300 0.007 0.000 1.226 250 P CA 0.373 63.474 63.100 0.002 0.000 0.765 250 P CB 0.584 32.322 31.700 0.064 0.000 0.835 251 S N 2.569 118.275 115.700 0.011 0.000 2.552 251 S HA 0.298 4.767 4.470 -0.002 0.000 0.289 251 S C 1.633 176.276 174.600 0.072 0.000 1.304 251 S CA 1.247 59.470 58.200 0.038 0.000 1.063 251 S CB -0.421 62.809 63.200 0.050 0.000 0.848 251 S HN 0.895 nan 8.310 nan 0.000 0.499 252 G N 2.420 111.272 108.800 0.086 0.000 2.234 252 G HA2 -0.196 3.763 3.960 -0.002 0.000 0.235 252 G HA3 -0.196 3.763 3.960 -0.002 0.000 0.235 252 G C 0.448 175.417 174.900 0.114 0.000 0.997 252 G CA -0.098 45.059 45.100 0.096 0.000 0.623 252 G HN 0.592 nan 8.290 nan 0.000 0.514 253 Q N 0.114 119.992 119.800 0.129 0.000 2.188 253 Q HA 0.311 4.650 4.340 -0.002 0.000 0.212 253 Q C 1.649 177.816 176.000 0.278 0.000 0.846 253 Q CA 0.478 56.390 55.803 0.182 0.000 0.989 253 Q CB 0.567 29.424 28.738 0.198 0.000 1.114 253 Q HN 0.646 nan 8.270 nan 0.000 0.488 254 E N 0.629 120.968 120.200 0.232 0.000 2.160 254 E HA -0.172 4.177 4.350 -0.002 0.000 0.195 254 E C 1.552 178.383 176.600 0.386 0.000 0.991 254 E CA 0.937 57.508 56.400 0.285 0.000 0.810 254 E CB 0.156 30.017 29.700 0.268 0.000 0.742 254 E HN 0.189 nan 8.360 nan 0.000 0.466 255 Q N 0.045 120.018 119.800 0.288 0.000 2.436 255 Q HA -0.018 4.321 4.340 -0.002 0.000 0.209 255 Q C 1.679 177.788 176.000 0.180 0.000 0.965 255 Q CA 0.703 56.642 55.803 0.226 0.000 0.910 255 Q CB -0.008 28.820 28.738 0.151 0.000 0.980 255 Q HN 0.352 nan 8.270 nan 0.000 0.491 256 R N -0.608 119.986 120.500 0.156 0.000 2.189 256 R HA -0.045 4.294 4.340 -0.002 0.000 0.218 256 R C 0.030 176.251 176.300 -0.132 0.000 1.074 256 R CA 0.494 56.560 56.100 -0.057 0.000 0.991 256 R CB 0.100 30.238 30.300 -0.271 0.000 0.883 256 R HN 0.173 nan 8.270 nan 0.000 0.457 257 Y N 0.606 121.012 120.300 0.178 0.000 2.330 257 Y HA 0.198 4.748 4.550 -0.001 0.000 0.336 257 Y C 0.467 176.604 175.900 0.395 0.000 1.036 257 Y CA -0.703 57.563 58.100 0.278 0.000 1.125 257 Y CB 1.726 40.286 38.460 0.167 0.000 1.194 257 Y HN -0.117 nan 8.280 nan 0.000 0.469 258 T N -0.496 114.378 114.554 0.532 0.000 2.861 258 T HA 0.460 4.809 4.350 -0.002 0.000 0.287 258 T C -0.890 173.826 174.700 0.026 0.000 1.003 258 T CA -0.864 61.378 62.100 0.236 0.000 0.977 258 T CB 1.102 70.007 68.868 0.061 0.000 0.996 258 T HN 0.774 nan 8.240 nan 0.000 0.448 259 c N 4.591 122.920 118.600 -0.451 0.000 2.319 259 c HA 0.591 5.160 4.570 -0.002 0.000 0.335 259 c C -0.331 173.383 174.090 -0.628 0.000 1.274 259 c CA -0.378 55.461 56.329 -0.818 0.000 1.806 259 c CB -0.786 41.070 42.510 -1.089 0.000 2.329 259 c HN 0.998 nan 8.230 nan 0.000 0.524 260 H N 4.362 123.262 119.070 -0.282 0.000 2.505 260 H HA 0.511 5.067 4.556 -0.001 0.000 0.338 260 H C -0.846 174.389 175.328 -0.154 0.000 1.057 260 H CA -0.357 55.599 56.048 -0.154 0.000 1.202 260 H CB 1.819 31.525 29.762 -0.093 0.000 1.466 260 H HN 0.517 nan 8.280 nan 0.000 0.499 261 V N 4.267 124.159 119.914 -0.037 0.000 2.409 261 V HA 0.205 4.324 4.120 -0.002 0.000 0.291 261 V C -0.244 175.834 176.094 -0.027 0.000 1.020 261 V CA -0.759 61.502 62.300 -0.064 0.000 0.848 261 V CB 1.738 33.508 31.823 -0.088 0.000 0.990 261 V HN 0.724 nan 8.190 nan 0.000 0.430 262 Q N 4.139 123.918 119.800 -0.034 0.000 2.316 262 Q HA 0.630 4.969 4.340 -0.002 0.000 0.264 262 Q C -0.951 175.050 176.000 0.003 0.000 0.987 262 Q CA -0.548 55.246 55.803 -0.015 0.000 0.852 262 Q CB 2.506 31.226 28.738 -0.030 0.000 1.287 262 Q HN 0.814 nan 8.270 nan 0.000 0.448 263 H N 1.030 120.045 119.070 -0.091 0.000 3.064 263 H HA 0.046 4.602 4.556 -0.001 0.000 0.352 263 H C -0.244 175.060 175.328 -0.041 0.000 1.260 263 H CA -0.251 55.738 56.048 -0.098 0.000 1.160 263 H CB 2.088 31.770 29.762 -0.133 0.000 1.879 263 H HN 0.890 nan 8.280 nan 0.000 0.544 264 E N 2.138 122.044 120.200 -0.490 0.000 2.209 264 E HA -0.087 4.262 4.350 -0.002 0.000 0.196 264 E C 1.387 178.002 176.600 0.025 0.000 0.993 264 E CA 1.302 57.574 56.400 -0.214 0.000 0.819 264 E CB -0.228 29.310 29.700 -0.270 0.000 0.745 264 E HN 0.739 nan 8.360 nan 0.000 0.477 265 G N 0.338 109.317 108.800 0.297 0.000 2.920 265 G HA2 0.062 4.021 3.960 -0.002 0.000 0.208 265 G HA3 0.062 4.021 3.960 -0.002 0.000 0.208 265 G C 0.381 175.399 174.900 0.196 0.000 1.159 265 G CA -0.181 45.106 45.100 0.311 0.000 0.784 265 G HN 0.062 nan 8.290 nan 0.000 0.535 266 L N 0.628 121.949 121.223 0.163 0.000 2.298 266 L HA 0.307 4.646 4.340 -0.002 0.000 0.284 266 L C -1.428 175.477 176.870 0.059 0.000 1.013 266 L CA -1.887 53.009 54.840 0.093 0.000 0.824 266 L CB 2.301 44.408 42.059 0.079 0.000 1.221 266 L HN -0.109 nan 8.230 nan 0.000 0.418 267 P HA -0.110 nan 4.420 nan 0.000 0.216 267 P C -0.387 176.928 177.300 0.025 0.000 1.153 267 P CA 1.416 64.536 63.100 0.033 0.000 0.858 267 P CB 0.254 31.972 31.700 0.031 0.000 0.789 268 K N -1.398 119.018 120.400 0.027 0.000 2.426 268 K HA 0.442 4.761 4.320 -0.002 0.000 0.251 268 K C -2.758 173.858 176.600 0.026 0.000 0.941 268 K CA -2.427 53.874 56.287 0.023 0.000 0.808 268 K CB 1.416 33.929 32.500 0.021 0.000 1.265 268 K HN -0.228 nan 8.250 nan 0.000 0.432 269 P HA 0.042 nan 4.420 nan 0.000 0.268 269 P C -0.710 176.606 177.300 0.027 0.000 1.208 269 P CA -0.029 63.089 63.100 0.029 0.000 0.777 269 P CB 0.467 32.193 31.700 0.042 0.000 0.875 270 L N 1.507 122.734 121.223 0.008 0.000 2.343 270 L HA 0.441 4.780 4.340 -0.002 0.000 0.275 270 L C 0.477 177.308 176.870 -0.065 0.000 1.056 270 L CA -0.235 54.595 54.840 -0.017 0.000 0.804 270 L CB 1.148 43.193 42.059 -0.023 0.000 1.203 270 L HN 0.295 nan 8.230 nan 0.000 0.440 271 T N 3.169 117.665 114.554 -0.097 0.000 2.824 271 T HA 0.660 5.009 4.350 -0.002 0.000 0.282 271 T C -0.560 174.041 174.700 -0.165 0.000 0.993 271 T CA -0.449 61.508 62.100 -0.238 0.000 0.967 271 T CB 1.591 70.348 68.868 -0.184 0.000 0.960 271 T HN 0.136 nan 8.240 nan 0.000 0.441 272 L N 2.628 123.729 121.223 -0.204 0.000 2.362 272 L HA 0.704 5.043 4.340 -0.002 0.000 0.271 272 L C 0.146 177.013 176.870 -0.005 0.000 1.002 272 L CA -0.637 54.158 54.840 -0.074 0.000 0.818 272 L CB 1.937 43.969 42.059 -0.045 0.000 1.298 272 L HN 0.414 nan 8.230 nan 0.000 0.420 273 R N 0.996 121.547 120.500 0.084 0.000 2.795 273 R HA 0.286 4.625 4.340 -0.002 0.000 0.275 273 R C -1.371 175.082 176.300 0.255 0.000 0.981 273 R CA -0.753 55.460 56.100 0.187 0.000 0.917 273 R CB 1.825 32.202 30.300 0.128 0.000 1.202 273 R HN 0.762 nan 8.270 nan 0.000 0.469 274 W N 3.579 124.971 121.300 0.154 0.000 2.322 274 W HA 0.088 4.747 4.660 -0.003 0.000 0.328 274 W C -0.268 176.294 176.519 0.072 0.000 1.395 274 W CA 0.439 57.858 57.345 0.124 0.000 1.267 274 W CB 0.324 29.864 29.460 0.133 0.000 1.259 274 W HN 0.812 nan 8.180 nan 0.000 0.560 275 E N 0.000 119.728 120.200 -0.786 0.000 2.725 275 E HA 0.000 4.349 4.350 -0.002 0.000 0.291 275 E CA 0.000 55.951 56.400 -0.748 0.000 0.976 275 E CB 0.000 29.416 29.700 -0.473 0.000 0.812 275 E HN 0.000 nan 8.360 nan 0.000 0.440