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 3fqt_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 0.000 174.814 174.900 -0.143 0.000 0.946 1 G CA 0.000 45.074 45.100 -0.044 0.000 0.502 2 S N 0.375 115.950 115.700 -0.209 0.000 2.614 2 S HA 0.684 5.154 4.470 -0.002 0.000 0.265 2 S C -0.623 173.679 174.600 -0.498 0.000 1.303 2 S CA -0.272 57.815 58.200 -0.187 0.000 1.000 2 S CB 0.512 63.656 63.200 -0.094 0.000 0.935 2 S HN 0.522 nan 8.310 nan 0.000 0.551 3 H N -0.184 118.889 119.070 0.005 0.000 2.985 3 H HA 0.589 5.144 4.556 -0.002 0.000 0.360 3 H C -0.771 174.553 175.328 -0.005 0.000 1.221 3 H CA -0.670 55.366 56.048 -0.019 0.000 1.121 3 H CB 1.915 31.612 29.762 -0.108 0.000 1.854 3 H HN 0.700 nan 8.280 nan 0.000 0.551 4 S N 0.938 116.739 115.700 0.169 0.000 2.564 4 S HA 0.597 5.066 4.470 -0.002 0.000 0.274 4 S C -0.672 174.041 174.600 0.188 0.000 1.124 4 S CA -0.963 57.338 58.200 0.168 0.000 0.869 4 S CB 2.732 66.054 63.200 0.204 0.000 1.105 4 S HN 0.597 nan 8.310 nan 0.000 0.472 5 M N 2.216 121.934 119.600 0.198 0.000 2.311 5 M HA 0.597 5.076 4.480 -0.002 0.000 0.325 5 M C -1.325 175.128 176.300 0.254 0.000 1.061 5 M CA -0.367 55.076 55.300 0.238 0.000 0.957 5 M CB 1.446 34.200 32.600 0.256 0.000 1.646 5 M HN 0.873 nan 8.290 nan 0.000 0.434 6 R N 3.358 123.993 120.500 0.225 0.000 2.621 6 R HA 0.494 4.833 4.340 -0.002 0.000 0.284 6 R C -2.067 174.193 176.300 -0.067 0.000 0.998 6 R CA -0.679 55.511 56.100 0.149 0.000 0.895 6 R CB 2.251 32.686 30.300 0.225 0.000 1.195 6 R HN 0.624 nan 8.270 nan 0.000 0.450 7 Y N 1.543 121.722 120.300 -0.202 0.000 2.393 7 Y HA 0.485 5.034 4.550 -0.002 0.000 0.341 7 Y C -0.508 174.944 175.900 -0.748 0.000 0.988 7 Y CA -0.569 57.275 58.100 -0.427 0.000 1.078 7 Y CB 1.536 39.632 38.460 -0.607 0.000 1.203 7 Y HN 0.394 nan 8.280 nan 0.000 0.453 8 F N 3.249 122.942 119.950 -0.427 0.000 2.520 8 F HA 0.646 5.173 4.527 -0.000 0.000 0.322 8 F C -1.145 174.310 175.800 -0.575 0.000 1.103 8 F CA -1.020 56.814 58.000 -0.276 0.000 0.926 8 F CB 1.366 40.331 39.000 -0.059 0.000 1.154 8 F HN 0.207 nan 8.300 nan 0.000 0.453 9 F N 0.442 120.557 119.950 0.275 0.000 2.561 9 F HA 0.610 5.136 4.527 -0.001 0.000 0.313 9 F C -0.344 175.631 175.800 0.291 0.000 1.126 9 F CA -0.850 57.278 58.000 0.213 0.000 0.918 9 F CB 2.465 41.698 39.000 0.388 0.000 1.199 9 F HN 0.207 nan 8.300 nan 0.000 0.444 10 T N 1.471 116.211 114.554 0.311 0.000 2.841 10 T HA 0.560 4.909 4.350 -0.002 0.000 0.285 10 T C -0.834 174.077 174.700 0.352 0.000 0.991 10 T CA -0.829 61.444 62.100 0.289 0.000 0.966 10 T CB 1.692 70.647 68.868 0.144 0.000 0.962 10 T HN 0.465 nan 8.240 nan 0.000 0.438 11 S N 1.963 117.921 115.700 0.429 0.000 2.502 11 S HA 0.664 5.133 4.470 -0.002 0.000 0.304 11 S C -0.559 174.187 174.600 0.244 0.000 1.097 11 S CA -0.694 57.767 58.200 0.435 0.000 1.045 11 S CB 1.377 64.933 63.200 0.593 0.000 1.019 11 S HN 0.520 nan 8.310 nan 0.000 0.481 12 V N 3.356 123.388 119.914 0.196 0.000 2.407 12 V HA 0.455 4.574 4.120 -0.002 0.000 0.291 12 V C 0.328 176.493 176.094 0.118 0.000 1.018 12 V CA -0.917 61.456 62.300 0.121 0.000 0.842 12 V CB 1.519 33.389 31.823 0.078 0.000 0.996 12 V HN 0.975 nan 8.190 nan 0.000 0.426 13 S N 5.612 121.379 115.700 0.112 0.000 2.585 13 S HA 0.486 4.955 4.470 -0.002 0.000 0.273 13 S C 0.009 174.652 174.600 0.072 0.000 1.339 13 S CA -0.629 57.636 58.200 0.109 0.000 1.028 13 S CB 0.820 64.103 63.200 0.139 0.000 0.906 13 S HN 0.606 nan 8.310 nan 0.000 0.528 14 R N 2.269 122.810 120.500 0.068 0.000 2.585 14 R HA 0.303 4.642 4.340 -0.002 0.000 0.278 14 R C -2.442 173.885 176.300 0.045 0.000 1.663 14 R CA -1.949 54.180 56.100 0.048 0.000 1.592 14 R CB 0.388 30.718 30.300 0.050 0.000 1.200 14 R HN 0.521 nan 8.270 nan 0.000 0.611 15 P HA -0.071 nan 4.420 nan 0.000 0.220 15 P C 1.380 178.699 177.300 0.032 0.000 1.148 15 P CA 0.970 64.097 63.100 0.044 0.000 0.803 15 P CB 0.391 32.120 31.700 0.047 0.000 0.782 16 G N -1.019 107.795 108.800 0.024 0.000 2.422 16 G HA2 -0.161 3.798 3.960 -0.002 0.000 0.218 16 G HA3 -0.161 3.798 3.960 -0.002 0.000 0.218 16 G C 0.670 175.582 174.900 0.020 0.000 1.140 16 G CA 0.185 45.297 45.100 0.019 0.000 0.775 16 G HN 0.322 nan 8.290 nan 0.000 0.545 17 R N -2.081 118.434 120.500 0.024 0.000 2.979 17 R HA 0.463 4.802 4.340 -0.002 0.000 0.245 17 R C 0.043 176.361 176.300 0.030 0.000 1.104 17 R CA 0.243 56.357 56.100 0.024 0.000 1.056 17 R CB 0.105 30.417 30.300 0.019 0.000 1.265 17 R HN 1.030 nan 8.270 nan 0.000 0.470 18 G N 2.399 111.218 108.800 0.030 0.000 2.615 18 G HA2 -0.224 3.735 3.960 -0.002 0.000 0.218 18 G HA3 -0.224 3.735 3.960 -0.002 0.000 0.218 18 G C -0.890 174.037 174.900 0.045 0.000 1.339 18 G CA -0.067 45.054 45.100 0.036 0.000 0.884 18 G HN 0.645 nan 8.290 nan 0.000 0.559 19 E N 0.655 120.888 120.200 0.054 0.000 2.254 19 E HA 0.560 4.909 4.350 -0.002 0.000 0.258 19 E C -2.342 174.313 176.600 0.090 0.000 1.033 19 E CA -1.621 54.819 56.400 0.067 0.000 0.893 19 E CB 0.993 30.731 29.700 0.064 0.000 1.204 19 E HN 0.370 nan 8.360 nan 0.000 0.425 20 P HA 0.055 nan 4.420 nan 0.000 0.269 20 P C -0.839 176.571 177.300 0.185 0.000 1.209 20 P CA -0.219 62.970 63.100 0.149 0.000 0.776 20 P CB 0.473 32.283 31.700 0.183 0.000 0.876 21 R N 2.636 123.240 120.500 0.173 0.000 2.442 21 R HA 0.339 4.678 4.340 -0.002 0.000 0.291 21 R C -1.370 175.110 176.300 0.300 0.000 1.069 21 R CA 0.231 56.445 56.100 0.190 0.000 1.022 21 R CB -0.713 29.659 30.300 0.120 0.000 0.976 21 R HN 0.399 nan 8.270 nan 0.000 0.443 22 F N 6.030 126.083 119.950 0.172 0.000 2.536 22 F HA 0.564 5.090 4.527 -0.001 0.000 0.322 22 F C -1.380 174.572 175.800 0.254 0.000 1.144 22 F CA -1.024 57.113 58.000 0.228 0.000 0.924 22 F CB 1.082 40.223 39.000 0.235 0.000 1.181 22 F HN 0.436 nan 8.300 nan 0.000 0.438 23 I N 5.755 126.069 120.570 -0.426 0.000 2.499 23 I HA 0.699 4.868 4.170 -0.002 0.000 0.288 23 I C -0.799 175.005 176.117 -0.520 0.000 1.048 23 I CA -0.842 60.246 61.300 -0.354 0.000 1.062 23 I CB 1.941 39.865 38.000 -0.127 0.000 1.238 23 I HN 0.772 nan 8.210 nan 0.000 0.426 24 A N 6.167 128.738 122.820 -0.415 0.000 2.365 24 A HA 0.925 5.244 4.320 -0.002 0.000 0.318 24 A C -0.813 176.635 177.584 -0.227 0.000 1.091 24 A CA -0.597 51.221 52.037 -0.365 0.000 0.763 24 A CB 1.723 20.601 19.000 -0.203 0.000 1.248 24 A HN 0.624 nan 8.150 nan 0.000 0.442 25 V N -0.538 119.230 119.914 -0.244 0.000 2.841 25 V HA 0.966 5.085 4.120 -0.002 0.000 0.310 25 V C 0.018 176.007 176.094 -0.176 0.000 1.090 25 V CA -0.107 62.074 62.300 -0.199 0.000 0.930 25 V CB 1.444 33.181 31.823 -0.143 0.000 1.014 25 V HN 1.491 nan 8.190 nan 0.000 0.425 26 G N 2.172 110.714 108.800 -0.431 0.000 2.452 26 G HA2 0.713 4.672 3.960 -0.002 0.000 0.324 26 G HA3 0.713 4.672 3.960 -0.002 0.000 0.324 26 G C -1.897 172.708 174.900 -0.491 0.000 1.214 26 G CA -0.666 44.032 45.100 -0.669 0.000 0.947 26 G HN 0.688 nan 8.290 nan 0.000 0.478 27 Y N 0.294 120.642 120.300 0.080 0.000 2.499 27 Y HA 0.531 5.080 4.550 -0.002 0.000 0.347 27 Y C -0.067 176.097 175.900 0.441 0.000 0.987 27 Y CA -0.812 57.505 58.100 0.361 0.000 1.044 27 Y CB 2.888 41.515 38.460 0.279 0.000 1.245 27 Y HN 0.358 nan 8.280 nan 0.000 0.461 28 V N 4.107 124.354 119.914 0.555 0.000 2.384 28 V HA 0.274 4.393 4.120 -0.002 0.000 0.287 28 V C -0.242 176.077 176.094 0.374 0.000 1.020 28 V CA -0.739 61.753 62.300 0.320 0.000 0.850 28 V CB 0.881 32.760 31.823 0.092 0.000 0.987 28 V HN 0.974 nan 8.190 nan 0.000 0.436 29 D N 3.463 124.049 120.400 0.309 0.000 3.574 29 D HA -0.240 4.399 4.640 -0.002 0.000 0.153 29 D C 0.462 176.943 176.300 0.302 0.000 0.965 29 D CA 1.768 55.927 54.000 0.265 0.000 1.047 29 D CB -0.285 40.691 40.800 0.294 0.000 0.492 29 D HN 0.706 nan 8.370 nan 0.000 0.492 30 D N 0.665 121.259 120.400 0.323 0.000 2.491 30 D HA 0.161 4.800 4.640 -0.002 0.000 0.228 30 D C -0.332 176.398 176.300 0.716 0.000 1.183 30 D CA 0.383 54.612 54.000 0.382 0.000 0.827 30 D CB 0.120 40.989 40.800 0.114 0.000 0.989 30 D HN 0.047 nan 8.370 nan 0.000 0.494 31 T N 0.889 115.865 114.554 0.704 0.000 2.772 31 T HA 0.166 4.515 4.350 -0.002 0.000 0.288 31 T C 0.057 174.998 174.700 0.401 0.000 0.994 31 T CA -0.566 61.869 62.100 0.558 0.000 0.951 31 T CB 2.301 71.474 68.868 0.508 0.000 0.933 31 T HN -0.010 nan 8.240 nan 0.000 0.447 32 Q N 2.623 122.453 119.800 0.050 0.000 2.337 32 Q HA 0.238 4.577 4.340 -0.002 0.000 0.270 32 Q C -0.103 175.818 176.000 -0.131 0.000 1.002 32 Q CA 0.009 55.537 55.803 -0.458 0.000 0.888 32 Q CB 0.309 28.698 28.738 -0.582 0.000 1.222 32 Q HN 0.831 nan 8.270 nan 0.000 0.400 33 F N 2.636 122.378 119.950 -0.346 0.000 2.819 33 F HA 0.310 4.836 4.527 -0.002 0.000 0.325 33 F C -0.563 175.058 175.800 -0.298 0.000 1.041 33 F CA -0.310 57.440 58.000 -0.417 0.000 1.184 33 F CB 0.365 39.013 39.000 -0.586 0.000 1.019 33 F HN 0.205 nan 8.300 nan 0.000 0.590 34 V N 0.565 119.981 119.914 -0.830 0.000 3.114 34 V HA 0.919 5.038 4.120 -0.002 0.000 0.308 34 V C -1.080 174.812 176.094 -0.337 0.000 1.168 34 V CA -1.150 60.873 62.300 -0.462 0.000 1.015 34 V CB 1.939 33.513 31.823 -0.416 0.000 1.050 34 V HN 0.566 nan 8.190 nan 0.000 0.433 35 R N 1.439 121.850 120.500 -0.149 0.000 2.739 35 R HA 0.848 5.187 4.340 -0.002 0.000 0.271 35 R C -1.908 174.422 176.300 0.050 0.000 1.010 35 R CA -0.604 55.436 56.100 -0.099 0.000 0.897 35 R CB 1.655 31.871 30.300 -0.141 0.000 1.236 35 R HN 0.941 nan 8.270 nan 0.000 0.466 36 F N 1.130 121.025 119.950 -0.092 0.000 2.561 36 F HA 0.520 5.047 4.527 -0.001 0.000 0.313 36 F C -1.589 174.178 175.800 -0.054 0.000 1.126 36 F CA -0.564 57.424 58.000 -0.020 0.000 0.918 36 F CB 2.355 41.408 39.000 0.089 0.000 1.199 36 F HN 0.717 nan 8.300 nan 0.000 0.444 37 D N 2.713 122.830 120.400 -0.471 0.000 2.696 37 D HA 0.183 4.822 4.640 -0.002 0.000 0.251 37 D C 0.541 176.633 176.300 -0.347 0.000 1.188 37 D CA -0.077 53.782 54.000 -0.236 0.000 0.876 37 D CB 2.209 42.902 40.800 -0.179 0.000 1.334 37 D HN 0.545 nan 8.370 nan 0.000 0.540 38 S N 2.543 118.283 115.700 0.067 0.000 2.442 38 S HA -0.173 4.296 4.470 -0.002 0.000 0.236 38 S C 1.054 175.664 174.600 0.016 0.000 1.007 38 S CA 0.887 59.185 58.200 0.163 0.000 0.965 38 S CB 0.074 63.500 63.200 0.377 0.000 0.773 38 S HN 0.400 nan 8.310 nan 0.000 0.504 39 D N 2.014 122.404 120.400 -0.018 0.000 2.347 39 D HA 0.396 5.035 4.640 -0.002 0.000 0.213 39 D C 0.927 177.182 176.300 -0.076 0.000 0.985 39 D CA 0.661 54.643 54.000 -0.029 0.000 0.879 39 D CB -0.078 40.712 40.800 -0.017 0.000 0.919 39 D HN 0.615 nan 8.370 nan 0.000 0.526 40 A N 0.071 122.804 122.820 -0.145 0.000 2.296 40 A HA 0.570 4.889 4.320 -0.002 0.000 0.264 40 A C 1.414 178.912 177.584 -0.144 0.000 1.097 40 A CA 0.305 52.247 52.037 -0.159 0.000 0.811 40 A CB 0.653 19.521 19.000 -0.220 0.000 1.072 40 A HN 0.110 nan 8.150 nan 0.000 0.495 41 A N 0.037 122.787 122.820 -0.117 0.000 1.970 41 A HA 0.054 4.373 4.320 -0.002 0.000 0.216 41 A C 2.322 179.854 177.584 -0.086 0.000 1.170 41 A CA 1.854 53.840 52.037 -0.085 0.000 0.645 41 A CB -0.955 18.005 19.000 -0.068 0.000 0.816 41 A HN 1.562 nan 8.150 nan 0.000 0.447 42 S N -1.457 114.173 115.700 -0.117 0.000 2.402 42 S HA -0.152 4.317 4.470 -0.002 0.000 0.229 42 S C 0.879 175.447 174.600 -0.054 0.000 1.021 42 S CA 1.083 59.230 58.200 -0.090 0.000 0.974 42 S CB -0.308 62.825 63.200 -0.112 0.000 0.800 42 S HN 0.505 nan 8.310 nan 0.000 0.484 43 Q N 0.372 120.106 119.800 -0.109 0.000 2.457 43 Q HA -0.158 4.181 4.340 -0.002 0.000 0.283 43 Q C -0.458 175.681 176.000 0.231 0.000 1.234 43 Q CA 1.064 56.872 55.803 0.009 0.000 0.877 43 Q CB -1.617 27.182 28.738 0.100 0.000 1.250 43 Q HN 0.756 nan 8.270 nan 0.000 0.481 44 R N -0.717 119.865 120.500 0.136 0.000 2.837 44 R HA 0.573 4.912 4.340 -0.002 0.000 0.271 44 R C 0.023 176.540 176.300 0.361 0.000 0.993 44 R CA -1.285 54.980 56.100 0.275 0.000 0.931 44 R CB 0.909 31.281 30.300 0.120 0.000 1.206 44 R HN 0.083 nan 8.270 nan 0.000 0.474 45 M N 1.922 121.784 119.600 0.437 0.000 2.252 45 M HA 0.031 4.510 4.480 -0.002 0.000 0.348 45 M C -0.767 175.678 176.300 0.242 0.000 1.334 45 M CA 1.239 56.776 55.300 0.394 0.000 1.071 45 M CB 0.308 33.130 32.600 0.370 0.000 1.763 45 M HN 0.394 nan 8.290 nan 0.000 0.452 46 E N 6.095 126.355 120.200 0.100 0.000 2.256 46 E HA 0.536 4.885 4.350 -0.002 0.000 0.267 46 E C -2.554 173.986 176.600 -0.101 0.000 0.892 46 E CA -2.209 54.102 56.400 -0.149 0.000 0.775 46 E CB 1.088 30.687 29.700 -0.169 0.000 1.207 46 E HN 0.436 nan 8.360 nan 0.000 0.420 47 P HA 0.166 nan 4.420 nan 0.000 0.275 47 P C -0.168 177.041 177.300 -0.153 0.000 1.227 47 P CA -0.363 62.682 63.100 -0.092 0.000 0.781 47 P CB 0.819 32.405 31.700 -0.190 0.000 0.906 48 R N 0.618 121.014 120.500 -0.174 0.000 2.549 48 R HA 0.523 4.862 4.340 -0.002 0.000 0.361 48 R C -0.220 175.941 176.300 -0.232 0.000 0.969 48 R CA -0.266 55.717 56.100 -0.196 0.000 1.158 48 R CB 0.606 30.782 30.300 -0.206 0.000 1.456 48 R HN 0.560 nan 8.270 nan 0.000 0.540 49 A N 0.558 123.171 122.820 -0.346 0.000 2.486 49 A HA 0.627 4.946 4.320 -0.002 0.000 0.300 49 A C -2.288 174.996 177.584 -0.499 0.000 1.048 49 A CA -1.212 50.529 52.037 -0.493 0.000 0.696 49 A CB 1.912 20.373 19.000 -0.898 0.000 1.278 49 A HN -0.186 nan 8.150 nan 0.000 0.405 50 P HA -0.140 nan 4.420 nan 0.000 0.216 50 P C 1.350 178.606 177.300 -0.074 0.000 1.150 50 P CA 1.599 64.625 63.100 -0.123 0.000 0.837 50 P CB -0.058 31.640 31.700 -0.004 0.000 0.786 51 W N -1.364 119.952 121.300 0.026 0.000 2.699 51 W HA 0.078 4.737 4.660 -0.002 0.000 0.249 51 W C 1.126 177.657 176.519 0.020 0.000 1.280 51 W CA -0.041 57.315 57.345 0.019 0.000 1.345 51 W CB -1.220 28.239 29.460 -0.002 0.000 1.128 51 W HN -0.070 nan 8.180 nan 0.000 0.642 52 I N 1.623 122.043 120.570 -0.250 0.000 3.427 52 I HA -0.044 4.125 4.170 -0.002 0.000 0.288 52 I C 2.204 178.419 176.117 0.163 0.000 1.249 52 I CA 0.891 62.135 61.300 -0.094 0.000 1.421 52 I CB -0.273 37.605 38.000 -0.204 0.000 1.086 52 I HN -0.127 nan 8.210 nan 0.000 0.448 53 E N 0.319 120.597 120.200 0.130 0.000 2.265 53 E HA -0.273 4.076 4.350 -0.002 0.000 0.196 53 E C 1.761 178.502 176.600 0.235 0.000 0.996 53 E CA 1.135 57.653 56.400 0.196 0.000 0.832 53 E CB -0.130 29.598 29.700 0.045 0.000 0.756 53 E HN 0.712 nan 8.360 nan 0.000 0.491 54 Q N 0.919 120.826 119.800 0.178 0.000 2.378 54 Q HA -0.010 4.329 4.340 -0.002 0.000 0.205 54 Q C 0.247 176.342 176.000 0.158 0.000 0.954 54 Q CA 0.412 56.309 55.803 0.157 0.000 0.901 54 Q CB 0.029 28.846 28.738 0.132 0.000 0.981 54 Q HN 0.030 nan 8.270 nan 0.000 0.483 55 E N 1.893 122.164 120.200 0.119 0.000 2.413 55 E HA 0.122 4.471 4.350 -0.002 0.000 0.263 55 E C 0.292 177.019 176.600 0.213 0.000 1.015 55 E CA 0.650 57.034 56.400 -0.027 0.000 0.916 55 E CB 0.661 29.938 29.700 -0.705 0.000 0.947 55 E HN 0.371 nan 8.360 nan 0.000 0.440 56 G N 2.494 111.406 108.800 0.187 0.000 2.563 56 G HA2 0.206 4.165 3.960 -0.002 0.000 0.283 56 G HA3 0.206 4.165 3.960 -0.002 0.000 0.283 56 G C -1.664 173.445 174.900 0.348 0.000 1.309 56 G CA -0.923 44.333 45.100 0.259 0.000 1.022 56 G HN 0.279 nan 8.290 nan 0.000 0.501 57 P HA -0.043 nan 4.420 nan 0.000 0.216 57 P C 1.343 178.790 177.300 0.246 0.000 1.150 57 P CA 1.188 64.466 63.100 0.297 0.000 0.837 57 P CB 0.215 32.031 31.700 0.193 0.000 0.786 58 E N -1.568 118.749 120.200 0.195 0.000 2.118 58 E HA -0.223 4.126 4.350 -0.002 0.000 0.195 58 E C 1.967 178.655 176.600 0.147 0.000 0.992 58 E CA 1.085 57.579 56.400 0.157 0.000 0.804 58 E CB -1.103 28.686 29.700 0.148 0.000 0.741 58 E HN 0.352 nan 8.360 nan 0.000 0.458 59 Y N -0.602 119.705 120.300 0.011 0.000 2.114 59 Y HA -0.242 4.306 4.550 -0.002 0.000 0.284 59 Y C 1.648 177.410 175.900 -0.229 0.000 1.143 59 Y CA 1.681 59.686 58.100 -0.159 0.000 1.135 59 Y CB -0.297 37.952 38.460 -0.352 0.000 0.980 59 Y HN 0.063 nan 8.280 nan 0.000 0.499 60 W N 0.567 121.982 121.300 0.193 0.000 2.388 60 W HA -0.117 4.542 4.660 -0.001 0.000 0.294 60 W C 2.262 178.782 176.519 0.001 0.000 1.212 60 W CA 1.288 58.680 57.345 0.080 0.000 1.271 60 W CB -0.565 28.982 29.460 0.145 0.000 1.126 60 W HN 0.200 nan 8.180 nan 0.000 0.535 61 D N -0.450 120.073 120.400 0.205 0.000 2.097 61 D HA -0.135 4.504 4.640 -0.002 0.000 0.195 61 D C 2.466 178.786 176.300 0.033 0.000 0.989 61 D CA 2.118 56.188 54.000 0.117 0.000 0.827 61 D CB -0.677 40.186 40.800 0.105 0.000 0.966 61 D HN 0.015 nan 8.370 nan 0.000 0.456 62 G N -0.152 108.634 108.800 -0.023 0.000 2.402 62 G HA2 -0.219 3.740 3.960 -0.002 0.000 0.216 62 G HA3 -0.219 3.740 3.960 -0.002 0.000 0.216 62 G C 1.577 176.388 174.900 -0.150 0.000 1.162 62 G CA 0.525 45.583 45.100 -0.071 0.000 0.777 62 G HN 0.194 nan 8.290 nan 0.000 0.539 63 E N 0.502 120.530 120.200 -0.287 0.000 2.106 63 E HA -0.069 4.281 4.350 -0.002 0.000 0.192 63 E C 2.750 179.274 176.600 -0.126 0.000 0.984 63 E CA 1.143 57.357 56.400 -0.310 0.000 0.806 63 E CB -0.702 28.671 29.700 -0.545 0.000 0.750 63 E HN 0.313 nan 8.360 nan 0.000 0.458 64 T N 1.274 115.818 114.554 -0.016 0.000 2.708 64 T HA -0.169 4.180 4.350 -0.002 0.000 0.266 64 T C 1.952 176.623 174.700 -0.049 0.000 1.037 64 T CA 1.522 63.645 62.100 0.037 0.000 1.146 64 T CB -0.126 68.821 68.868 0.131 0.000 0.865 64 T HN 0.169 nan 8.240 nan 0.000 0.435 65 R N 1.138 121.615 120.500 -0.039 0.000 2.083 65 R HA -0.127 4.212 4.340 -0.002 0.000 0.237 65 R C 2.268 178.516 176.300 -0.087 0.000 1.137 65 R CA 1.659 57.727 56.100 -0.054 0.000 0.951 65 R CB -0.085 30.195 30.300 -0.033 0.000 0.851 65 R HN 0.321 nan 8.270 nan 0.000 0.434 66 K N 0.081 120.428 120.400 -0.090 0.000 2.057 66 K HA -0.098 4.221 4.320 -0.002 0.000 0.206 66 K C 2.100 178.665 176.600 -0.059 0.000 1.050 66 K CA 1.519 57.769 56.287 -0.061 0.000 0.935 66 K CB -0.194 32.263 32.500 -0.071 0.000 0.715 66 K HN 0.241 nan 8.250 nan 0.000 0.439 67 V N 0.090 119.891 119.914 -0.189 0.000 2.407 67 V HA -0.244 3.875 4.120 -0.002 0.000 0.248 67 V C 1.788 177.651 176.094 -0.385 0.000 1.055 67 V CA 1.576 63.718 62.300 -0.264 0.000 1.049 67 V CB -0.455 31.197 31.823 -0.285 0.000 0.662 67 V HN 0.177 nan 8.190 nan 0.000 0.455 68 K N 0.944 121.097 120.400 -0.412 0.000 2.097 68 K HA 0.051 4.370 4.320 -0.002 0.000 0.205 68 K C 2.456 178.856 176.600 -0.333 0.000 1.050 68 K CA 1.421 57.454 56.287 -0.424 0.000 0.938 68 K CB -0.504 31.849 32.500 -0.244 0.000 0.718 68 K HN 0.624 nan 8.250 nan 0.000 0.442 69 A N 1.077 123.771 122.820 -0.211 0.000 1.902 69 A HA -0.187 4.132 4.320 -0.002 0.000 0.217 69 A C 1.675 179.114 177.584 -0.242 0.000 1.181 69 A CA 1.487 53.414 52.037 -0.183 0.000 0.623 69 A CB -0.687 18.235 19.000 -0.131 0.000 0.818 69 A HN 0.262 nan 8.150 nan 0.000 0.443 70 H N -0.538 118.290 119.070 -0.403 0.000 2.319 70 H HA -0.105 4.450 4.556 -0.001 0.000 0.299 70 H C 2.646 177.533 175.328 -0.735 0.000 1.092 70 H CA 1.772 57.509 56.048 -0.517 0.000 1.302 70 H CB -0.320 29.120 29.762 -0.537 0.000 1.373 70 H HN 0.516 nan 8.280 nan 0.000 0.497 71 S N -0.302 114.820 115.700 -0.963 0.000 2.370 71 S HA -0.196 4.273 4.470 -0.002 0.000 0.226 71 S C 2.002 176.316 174.600 -0.477 0.000 1.033 71 S CA 1.199 58.635 58.200 -1.275 0.000 1.011 71 S CB -0.014 62.249 63.200 -1.562 0.000 0.852 71 S HN 0.360 nan 8.310 nan 0.000 0.457 72 Q N 0.384 119.984 119.800 -0.333 0.000 2.123 72 Q HA -0.015 4.324 4.340 -0.002 0.000 0.199 72 Q C 2.378 178.324 176.000 -0.090 0.000 0.966 72 Q CA 1.587 57.291 55.803 -0.164 0.000 0.845 72 Q CB -1.307 27.348 28.738 -0.138 0.000 0.907 72 Q HN 0.557 nan 8.270 nan 0.000 0.439 73 T N 0.486 114.977 114.554 -0.106 0.000 2.708 73 T HA -0.147 4.202 4.350 -0.002 0.000 0.266 73 T C 1.627 176.413 174.700 0.144 0.000 1.037 73 T CA 1.274 63.366 62.100 -0.015 0.000 1.146 73 T CB -0.310 68.515 68.868 -0.072 0.000 0.865 73 T HN 0.474 nan 8.240 nan 0.000 0.435 74 H N 0.271 119.345 119.070 0.006 0.000 2.387 74 H HA -0.029 4.526 4.556 -0.002 0.000 0.299 74 H C 2.762 178.143 175.328 0.087 0.000 1.090 74 H CA 1.144 57.270 56.048 0.129 0.000 1.332 74 H CB 0.072 29.961 29.762 0.211 0.000 1.386 74 H HN 0.180 nan 8.280 nan 0.000 0.516 75 R N 1.071 121.664 120.500 0.156 0.000 2.073 75 R HA -0.121 4.218 4.340 -0.002 0.000 0.234 75 R C 2.220 178.552 176.300 0.053 0.000 1.134 75 R CA 1.466 57.620 56.100 0.090 0.000 0.952 75 R CB -0.277 30.045 30.300 0.037 0.000 0.850 75 R HN 0.078 nan 8.270 nan 0.000 0.433 76 V N 1.791 121.723 119.914 0.030 0.000 2.343 76 V HA -0.235 3.884 4.120 -0.002 0.000 0.247 76 V C 1.746 177.828 176.094 -0.018 0.000 1.051 76 V CA 2.135 64.434 62.300 -0.002 0.000 1.036 76 V CB -0.555 31.261 31.823 -0.011 0.000 0.654 76 V HN 0.370 nan 8.190 nan 0.000 0.451 77 D N 0.050 120.462 120.400 0.021 0.000 2.149 77 D HA -0.140 4.499 4.640 -0.002 0.000 0.198 77 D C 2.102 178.351 176.300 -0.085 0.000 0.990 77 D CA 1.128 55.119 54.000 -0.015 0.000 0.839 77 D CB -0.287 40.581 40.800 0.113 0.000 0.948 77 D HN 0.343 nan 8.370 nan 0.000 0.460 78 L N 0.289 121.512 121.223 -0.001 0.000 2.083 78 L HA -0.094 4.245 4.340 -0.002 0.000 0.209 78 L C 2.511 179.354 176.870 -0.046 0.000 1.083 78 L CA 1.498 56.353 54.840 0.024 0.000 0.752 78 L CB -0.528 41.597 42.059 0.110 0.000 0.899 78 L HN 0.100 nan 8.230 nan 0.000 0.433 79 G N -1.368 107.397 108.800 -0.058 0.000 2.394 79 G HA2 -0.195 3.764 3.960 -0.002 0.000 0.215 79 G HA3 -0.195 3.764 3.960 -0.002 0.000 0.215 79 G C 1.571 176.358 174.900 -0.188 0.000 1.165 79 G CA 1.083 46.131 45.100 -0.086 0.000 0.784 79 G HN 0.268 nan 8.290 nan 0.000 0.535 80 T N 1.452 115.847 114.554 -0.265 0.000 2.708 80 T HA -0.093 4.256 4.350 -0.002 0.000 0.266 80 T C 2.321 176.561 174.700 -0.766 0.000 1.037 80 T CA 1.013 62.815 62.100 -0.497 0.000 1.146 80 T CB -0.206 68.368 68.868 -0.491 0.000 0.865 80 T HN 0.048 nan 8.240 nan 0.000 0.435 81 L N 0.800 121.649 121.223 -0.625 0.000 2.141 81 L HA 0.101 4.440 4.340 -0.002 0.000 0.209 81 L C 2.525 179.201 176.870 -0.324 0.000 1.094 81 L CA 1.358 55.833 54.840 -0.608 0.000 0.763 81 L CB -0.703 40.802 42.059 -0.923 0.000 0.908 81 L HN 0.147 nan 8.230 nan 0.000 0.437 82 R N -0.425 119.924 120.500 -0.251 0.000 2.091 82 R HA -0.161 4.178 4.340 -0.002 0.000 0.238 82 R C 2.181 178.443 176.300 -0.064 0.000 1.136 82 R CA 1.543 57.574 56.100 -0.115 0.000 0.959 82 R CB -0.558 29.687 30.300 -0.093 0.000 0.856 82 R HN 0.423 nan 8.270 nan 0.000 0.437 83 G N -0.470 108.246 108.800 -0.141 0.000 2.402 83 G HA2 -0.240 3.719 3.960 -0.002 0.000 0.216 83 G HA3 -0.240 3.719 3.960 -0.002 0.000 0.216 83 G C 0.921 175.812 174.900 -0.014 0.000 1.162 83 G CA 0.420 45.466 45.100 -0.089 0.000 0.777 83 G HN 0.282 nan 8.290 nan 0.000 0.539 84 Y N -0.016 120.181 120.300 -0.172 0.000 2.207 84 Y HA -0.061 4.488 4.550 -0.002 0.000 0.287 84 Y C 2.140 177.848 175.900 -0.320 0.000 1.156 84 Y CA 0.175 58.099 58.100 -0.294 0.000 1.182 84 Y CB -0.777 37.399 38.460 -0.473 0.000 0.979 84 Y HN 0.302 nan 8.280 nan 0.000 0.521 85 Y N -0.290 120.062 120.300 0.087 0.000 2.461 85 Y HA 0.113 4.662 4.550 -0.001 0.000 0.277 85 Y C 1.011 176.936 175.900 0.043 0.000 1.182 85 Y CA -0.172 57.967 58.100 0.064 0.000 1.276 85 Y CB -0.521 37.982 38.460 0.072 0.000 1.087 85 Y HN 0.091 nan 8.280 nan 0.000 0.519 86 N N 1.384 120.161 118.700 0.128 0.000 2.727 86 N HA -0.244 4.495 4.740 -0.002 0.000 0.249 86 N C -0.726 174.839 175.510 0.093 0.000 1.048 86 N CA 0.588 53.690 53.050 0.087 0.000 0.714 86 N CB -0.948 37.584 38.487 0.076 0.000 0.959 86 N HN 0.498 nan 8.380 nan 0.000 0.544 87 Q N -0.362 119.491 119.800 0.089 0.000 2.221 87 Q HA 0.430 4.769 4.340 -0.002 0.000 0.242 87 Q C 0.264 176.307 176.000 0.072 0.000 0.940 87 Q CA -0.546 55.306 55.803 0.082 0.000 0.896 87 Q CB 1.284 30.044 28.738 0.038 0.000 1.226 87 Q HN 0.370 nan 8.270 nan 0.000 0.463 88 S N 0.372 116.131 115.700 0.099 0.000 2.584 88 S HA -0.030 4.439 4.470 -0.002 0.000 0.270 88 S C 0.581 175.241 174.600 0.100 0.000 1.346 88 S CA -0.107 58.145 58.200 0.087 0.000 1.018 88 S CB 0.517 63.768 63.200 0.085 0.000 0.899 88 S HN 0.612 nan 8.310 nan 0.000 0.542 89 E N 2.076 122.319 120.200 0.072 0.000 2.511 89 E HA 0.025 4.374 4.350 -0.002 0.000 0.196 89 E C 1.675 178.323 176.600 0.080 0.000 1.066 89 E CA 0.569 57.012 56.400 0.073 0.000 0.871 89 E CB -0.091 29.637 29.700 0.046 0.000 0.863 89 E HN 0.702 nan 8.360 nan 0.000 0.520 90 A N 1.394 124.260 122.820 0.077 0.000 2.030 90 A HA 0.151 4.470 4.320 -0.002 0.000 0.215 90 A C 1.378 178.989 177.584 0.044 0.000 1.164 90 A CA 0.686 52.755 52.037 0.054 0.000 0.697 90 A CB 0.062 19.085 19.000 0.039 0.000 0.827 90 A HN 0.196 nan 8.150 nan 0.000 0.457 91 G N -0.638 108.203 108.800 0.068 0.000 2.437 91 G HA2 0.431 4.390 3.960 -0.002 0.000 0.319 91 G HA3 0.431 4.390 3.960 -0.002 0.000 0.319 91 G C -0.164 174.679 174.900 -0.095 0.000 1.158 91 G CA 0.236 45.310 45.100 -0.042 0.000 0.899 91 G HN 0.228 nan 8.290 nan 0.000 0.502 92 S N 0.066 115.639 115.700 -0.213 0.000 2.545 92 S HA 0.472 4.941 4.470 -0.002 0.000 0.275 92 S C -0.312 174.015 174.600 -0.454 0.000 1.299 92 S CA -0.631 57.463 58.200 -0.177 0.000 1.048 92 S CB 0.187 63.324 63.200 -0.106 0.000 0.938 92 S HN 0.577 nan 8.310 nan 0.000 0.496 93 H N 1.547 120.599 119.070 -0.030 0.000 2.907 93 H HA 0.490 5.045 4.556 -0.001 0.000 0.361 93 H C -0.732 174.542 175.328 -0.091 0.000 1.194 93 H CA -0.647 55.330 56.048 -0.118 0.000 1.152 93 H CB 1.932 31.648 29.762 -0.076 0.000 1.867 93 H HN 0.542 nan 8.280 nan 0.000 0.561 94 T N 1.843 116.349 114.554 -0.080 0.000 2.861 94 T HA 0.392 4.741 4.350 -0.002 0.000 0.287 94 T C -0.197 174.473 174.700 -0.050 0.000 1.003 94 T CA -0.798 61.278 62.100 -0.040 0.000 0.977 94 T CB 1.585 70.410 68.868 -0.070 0.000 0.996 94 T HN 0.453 nan 8.240 nan 0.000 0.448 95 V N 1.414 121.329 119.914 0.002 0.000 2.628 95 V HA 0.770 4.889 4.120 -0.002 0.000 0.306 95 V C -0.912 175.134 176.094 -0.080 0.000 1.045 95 V CA -0.926 61.280 62.300 -0.155 0.000 0.905 95 V CB 1.680 33.312 31.823 -0.318 0.000 0.997 95 V HN 0.864 nan 8.190 nan 0.000 0.436 96 Q N 2.697 122.427 119.800 -0.116 0.000 2.375 96 Q HA 0.682 5.021 4.340 -0.002 0.000 0.271 96 Q C -0.923 175.224 176.000 0.245 0.000 1.074 96 Q CA -0.686 55.196 55.803 0.132 0.000 0.808 96 Q CB 3.269 32.087 28.738 0.135 0.000 1.327 96 Q HN 0.844 nan 8.270 nan 0.000 0.441 97 R N 2.365 123.175 120.500 0.517 0.000 2.621 97 R HA 0.617 4.956 4.340 -0.002 0.000 0.284 97 R C -1.706 174.885 176.300 0.484 0.000 0.998 97 R CA -0.585 55.883 56.100 0.612 0.000 0.895 97 R CB 1.646 32.427 30.300 0.801 0.000 1.195 97 R HN 0.601 nan 8.270 nan 0.000 0.450 98 M N 5.179 124.938 119.600 0.266 0.000 2.326 98 M HA 0.344 4.823 4.480 -0.002 0.000 0.292 98 M C -2.097 174.305 176.300 0.170 0.000 1.081 98 M CA -0.623 54.691 55.300 0.022 0.000 0.919 98 M CB 1.865 34.379 32.600 -0.145 0.000 1.634 98 M HN 0.736 nan 8.290 nan 0.000 0.451 99 Y N 1.613 122.040 120.300 0.212 0.000 2.625 99 Y HA 0.951 5.500 4.550 -0.001 0.000 0.338 99 Y C -0.514 175.574 175.900 0.313 0.000 1.123 99 Y CA -0.503 57.791 58.100 0.324 0.000 1.046 99 Y CB 1.154 39.860 38.460 0.409 0.000 1.299 99 Y HN 0.934 nan 8.280 nan 0.000 0.464 100 G N -0.701 108.305 108.800 0.343 0.000 2.327 100 G HA2 0.478 4.437 3.960 -0.002 0.000 0.291 100 G HA3 0.478 4.437 3.960 -0.002 0.000 0.291 100 G C -1.718 172.883 174.900 -0.499 0.000 1.290 100 G CA -0.444 44.727 45.100 0.118 0.000 0.857 100 G HN 1.641 nan 8.290 nan 0.000 0.520 101 c N -0.758 117.722 118.600 -0.200 0.000 2.898 101 c HA 0.898 5.467 4.570 -0.002 0.000 0.304 101 c C -1.267 172.823 174.090 0.001 0.000 1.237 101 c CA -1.260 54.978 56.329 -0.153 0.000 1.529 101 c CB 1.671 44.214 42.510 0.055 0.000 2.021 101 c HN 0.736 nan 8.230 nan 0.000 0.474 102 D N 1.091 121.473 120.400 -0.030 0.000 2.252 102 D HA 0.685 5.324 4.640 -0.002 0.000 0.245 102 D C -0.157 176.078 176.300 -0.109 0.000 1.009 102 D CA -0.104 53.895 54.000 -0.002 0.000 0.870 102 D CB 2.132 42.950 40.800 0.029 0.000 1.251 102 D HN 0.904 nan 8.370 nan 0.000 0.460 103 V N -1.726 118.171 119.914 -0.028 0.000 2.914 103 V HA 0.950 5.069 4.120 -0.002 0.000 0.314 103 V C 0.557 176.680 176.094 0.049 0.000 1.084 103 V CA -0.823 61.475 62.300 -0.002 0.000 0.963 103 V CB 1.532 33.379 31.823 0.040 0.000 1.025 103 V HN 0.515 nan 8.190 nan 0.000 0.432 104 G N 0.968 109.813 108.800 0.076 0.000 2.508 104 G HA2 0.401 4.360 3.960 -0.002 0.000 0.278 104 G HA3 0.401 4.360 3.960 -0.002 0.000 0.278 104 G C 0.795 175.819 174.900 0.206 0.000 1.389 104 G CA 0.144 45.299 45.100 0.090 0.000 1.050 104 G HN 0.950 nan 8.290 nan 0.000 0.522 105 S N 0.343 116.135 115.700 0.153 0.000 2.419 105 S HA -0.129 4.340 4.470 -0.002 0.000 0.233 105 S C 1.801 176.509 174.600 0.179 0.000 1.016 105 S CA 1.657 59.969 58.200 0.187 0.000 0.974 105 S CB -0.208 63.040 63.200 0.081 0.000 0.786 105 S HN 0.770 nan 8.310 nan 0.000 0.492 106 D N -1.209 119.273 120.400 0.137 0.000 2.349 106 D HA -0.089 4.550 4.640 -0.002 0.000 0.224 106 D C -0.148 176.280 176.300 0.214 0.000 1.029 106 D CA -0.071 53.971 54.000 0.070 0.000 0.879 106 D CB -0.477 40.353 40.800 0.050 0.000 0.906 106 D HN 0.375 nan 8.370 nan 0.000 0.528 107 W N 0.645 121.972 121.300 0.044 0.000 3.160 107 W HA -0.234 4.425 4.660 -0.002 0.000 0.299 107 W C -0.204 176.339 176.519 0.039 0.000 1.141 107 W CA -0.572 56.799 57.345 0.043 0.000 0.612 107 W CB -2.428 27.041 29.460 0.015 0.000 2.186 107 W HN 0.081 nan 8.180 nan 0.000 1.364 108 R N 0.237 120.878 120.500 0.235 0.000 2.457 108 R HA 0.402 4.741 4.340 -0.002 0.000 0.284 108 R C 0.369 176.764 176.300 0.159 0.000 1.024 108 R CA -1.127 55.078 56.100 0.177 0.000 1.025 108 R CB 0.503 30.885 30.300 0.137 0.000 1.063 108 R HN -0.128 nan 8.270 nan 0.000 0.493 109 F N 2.234 122.208 119.950 0.040 0.000 2.623 109 F HA -0.164 4.363 4.527 -0.002 0.000 0.386 109 F C 0.527 176.348 175.800 0.036 0.000 1.068 109 F CA 0.446 58.459 58.000 0.022 0.000 1.265 109 F CB 0.466 39.465 39.000 -0.002 0.000 1.026 109 F HN 0.375 nan 8.300 nan 0.000 0.568 110 L N 5.027 125.733 121.223 -0.861 0.000 2.586 110 L HA 0.430 4.769 4.340 -0.002 0.000 0.204 110 L C 0.075 176.426 176.870 -0.866 0.000 1.053 110 L CA 0.658 55.140 54.840 -0.597 0.000 0.856 110 L CB -0.136 41.758 42.059 -0.275 0.000 1.192 110 L HN 0.734 nan 8.230 nan 0.000 0.484 111 R N -1.596 118.203 120.500 -1.169 0.000 2.634 111 R HA 0.553 4.892 4.340 -0.002 0.000 0.263 111 R C -1.293 174.859 176.300 -0.246 0.000 1.060 111 R CA -0.158 55.664 56.100 -0.464 0.000 0.898 111 R CB 1.454 31.714 30.300 -0.067 0.000 1.253 111 R HN 0.138 nan 8.270 nan 0.000 0.461 112 G N 1.769 110.676 108.800 0.179 0.000 2.574 112 G HA2 0.706 4.665 3.960 -0.002 0.000 0.299 112 G HA3 0.706 4.665 3.960 -0.002 0.000 0.299 112 G C -1.926 173.045 174.900 0.119 0.000 1.298 112 G CA -0.615 44.528 45.100 0.072 0.000 0.952 112 G HN 0.502 nan 8.290 nan 0.000 0.477 113 Y N -1.126 119.335 120.300 0.268 0.000 2.624 113 Y HA 0.772 5.321 4.550 -0.002 0.000 0.334 113 Y C -1.027 175.103 175.900 0.384 0.000 1.155 113 Y CA -1.486 56.770 58.100 0.259 0.000 1.046 113 Y CB 1.986 40.560 38.460 0.191 0.000 1.316 113 Y HN 0.728 nan 8.280 nan 0.000 0.457 114 H N 1.691 121.022 119.070 0.434 0.000 3.240 114 H HA 0.389 4.944 4.556 -0.001 0.000 0.329 114 H C -2.062 173.551 175.328 0.476 0.000 1.024 114 H CA -0.420 55.903 56.048 0.458 0.000 1.487 114 H CB 1.668 31.635 29.762 0.342 0.000 1.909 114 H HN 1.010 nan 8.280 nan 0.000 0.465 115 Q N 3.570 123.514 119.800 0.239 0.000 2.375 115 Q HA 0.358 4.698 4.340 -0.002 0.000 0.271 115 Q C -1.626 174.600 176.000 0.376 0.000 1.074 115 Q CA -1.002 55.009 55.803 0.346 0.000 0.808 115 Q CB 3.166 32.068 28.738 0.274 0.000 1.327 115 Q HN 0.440 nan 8.270 nan 0.000 0.441 116 Y N 0.439 120.926 120.300 0.310 0.000 2.442 116 Y HA 0.733 5.282 4.550 -0.001 0.000 0.344 116 Y C -1.436 174.650 175.900 0.310 0.000 0.976 116 Y CA -0.965 57.322 58.100 0.312 0.000 1.040 116 Y CB 1.929 40.653 38.460 0.440 0.000 1.228 116 Y HN 0.719 nan 8.280 nan 0.000 0.451 117 A N 4.382 127.179 122.820 -0.037 0.000 2.435 117 A HA 0.665 4.984 4.320 -0.002 0.000 0.304 117 A C -2.533 174.964 177.584 -0.144 0.000 1.064 117 A CA -0.610 51.432 52.037 0.009 0.000 0.727 117 A CB 1.177 20.211 19.000 0.057 0.000 1.284 117 A HN 0.655 nan 8.150 nan 0.000 0.415 118 Y N 1.249 121.456 120.300 -0.155 0.000 2.350 118 Y HA 0.435 4.985 4.550 -0.001 0.000 0.338 118 Y C -0.139 175.700 175.900 -0.103 0.000 0.961 118 Y CA -0.743 57.234 58.100 -0.205 0.000 1.100 118 Y CB 1.238 39.547 38.460 -0.251 0.000 1.179 118 Y HN 0.886 nan 8.280 nan 0.000 0.454 119 D N 4.503 124.561 120.400 -0.570 0.000 2.701 119 D HA -0.195 4.444 4.640 -0.002 0.000 0.235 119 D C 1.157 177.343 176.300 -0.191 0.000 1.155 119 D CA 2.004 55.748 54.000 -0.426 0.000 0.649 119 D CB -1.122 39.351 40.800 -0.546 0.000 1.050 119 D HN 1.248 nan 8.370 nan 0.000 0.425 120 G N -0.870 107.864 108.800 -0.111 0.000 2.159 120 G HA2 -0.358 3.601 3.960 -0.002 0.000 0.256 120 G HA3 -0.358 3.601 3.960 -0.002 0.000 0.256 120 G C 0.252 175.149 174.900 -0.005 0.000 0.977 120 G CA 0.768 45.842 45.100 -0.043 0.000 0.652 120 G HN 0.510 nan 8.290 nan 0.000 0.531 121 K N 0.499 120.906 120.400 0.013 0.000 2.259 121 K HA 0.457 4.776 4.320 -0.002 0.000 0.249 121 K C -0.784 175.891 176.600 0.124 0.000 0.942 121 K CA -1.168 55.155 56.287 0.060 0.000 0.816 121 K CB 1.286 33.819 32.500 0.055 0.000 1.155 121 K HN 0.015 nan 8.250 nan 0.000 0.428 122 D N 1.490 121.969 120.400 0.131 0.000 2.583 122 D HA -0.121 4.518 4.640 -0.002 0.000 0.232 122 D C -0.065 176.383 176.300 0.247 0.000 1.128 122 D CA 0.816 54.922 54.000 0.176 0.000 0.859 122 D CB 0.321 41.203 40.800 0.137 0.000 1.169 122 D HN 0.489 nan 8.370 nan 0.000 0.481 123 Y N 2.756 123.145 120.300 0.148 0.000 2.687 123 Y HA 0.386 4.936 4.550 -0.001 0.000 0.246 123 Y C 0.171 176.161 175.900 0.149 0.000 1.061 123 Y CA 0.002 58.196 58.100 0.156 0.000 1.400 123 Y CB 0.584 39.140 38.460 0.161 0.000 1.325 123 Y HN 0.419 nan 8.280 nan 0.000 0.498 124 I N 0.916 121.677 120.570 0.319 0.000 2.722 124 I HA 0.682 4.851 4.170 -0.002 0.000 0.295 124 I C -1.777 174.634 176.117 0.490 0.000 1.161 124 I CA -0.994 60.440 61.300 0.223 0.000 1.032 124 I CB 2.019 40.001 38.000 -0.031 0.000 1.244 124 I HN 0.229 nan 8.210 nan 0.000 0.421 125 A N 6.370 129.498 122.820 0.513 0.000 2.486 125 A HA 0.635 4.954 4.320 -0.002 0.000 0.300 125 A C -1.662 176.267 177.584 0.574 0.000 1.048 125 A CA -0.547 51.829 52.037 0.565 0.000 0.696 125 A CB 1.632 20.850 19.000 0.364 0.000 1.278 125 A HN 0.658 nan 8.150 nan 0.000 0.405 126 L N 1.952 123.452 121.223 0.462 0.000 2.410 126 L HA 0.288 4.627 4.340 -0.002 0.000 0.273 126 L C 0.513 177.396 176.870 0.022 0.000 1.152 126 L CA 0.478 55.279 54.840 -0.065 0.000 0.855 126 L CB 0.164 42.128 42.059 -0.159 0.000 1.129 126 L HN 0.693 nan 8.230 nan 0.000 0.463 127 K N 3.445 123.799 120.400 -0.076 0.000 2.180 127 K HA 0.018 4.337 4.320 -0.002 0.000 0.251 127 K C 0.739 177.349 176.600 0.018 0.000 1.014 127 K CA -0.192 56.097 56.287 0.002 0.000 0.913 127 K CB 0.578 33.068 32.500 -0.015 0.000 1.008 127 K HN 0.675 nan 8.250 nan 0.000 0.490 128 E N 1.177 121.412 120.200 0.058 0.000 2.265 128 E HA -0.202 4.147 4.350 -0.002 0.000 0.196 128 E C 0.943 177.585 176.600 0.071 0.000 0.996 128 E CA 1.356 57.809 56.400 0.089 0.000 0.832 128 E CB 0.123 29.876 29.700 0.088 0.000 0.756 128 E HN 0.546 nan 8.360 nan 0.000 0.491 129 D N 0.193 120.607 120.400 0.025 0.000 2.348 129 D HA -0.188 4.451 4.640 -0.002 0.000 0.216 129 D C 1.050 177.337 176.300 -0.022 0.000 0.970 129 D CA 0.411 54.417 54.000 0.009 0.000 0.889 129 D CB -0.327 40.468 40.800 -0.009 0.000 0.912 129 D HN 0.355 nan 8.370 nan 0.000 0.524 130 L N -1.632 119.558 121.223 -0.054 0.000 4.040 130 L HA -0.301 4.038 4.340 -0.002 0.000 0.410 130 L C 1.123 177.881 176.870 -0.187 0.000 1.187 130 L CA 0.584 55.356 54.840 -0.114 0.000 0.956 130 L CB -1.591 40.436 42.059 -0.053 0.000 2.022 130 L HN 0.178 nan 8.230 nan 0.000 0.897 131 R N -1.832 118.543 120.500 -0.209 0.000 2.470 131 R HA 0.255 4.594 4.340 -0.002 0.000 0.210 131 R C 0.579 176.710 176.300 -0.281 0.000 0.873 131 R CA 0.494 56.480 56.100 -0.191 0.000 1.015 131 R CB 0.752 31.000 30.300 -0.087 0.000 1.348 131 R HN 0.206 nan 8.270 nan 0.000 0.650 132 S N -0.331 115.184 115.700 -0.308 0.000 2.664 132 S HA 0.474 4.943 4.470 -0.002 0.000 0.304 132 S C -1.305 173.062 174.600 -0.388 0.000 1.099 132 S CA -0.640 57.420 58.200 -0.233 0.000 1.003 132 S CB 1.276 64.436 63.200 -0.067 0.000 1.092 132 S HN 0.124 nan 8.310 nan 0.000 0.525 133 W N 0.438 121.775 121.300 0.062 0.000 2.702 133 W HA 0.433 5.092 4.660 -0.002 0.000 0.331 133 W C -0.441 176.095 176.519 0.028 0.000 1.049 133 W CA -0.621 56.767 57.345 0.071 0.000 1.230 133 W CB 1.397 30.894 29.460 0.062 0.000 1.408 133 W HN 0.349 nan 8.180 nan 0.000 0.492 134 T N 3.077 117.809 114.554 0.297 0.000 2.762 134 T HA 0.557 4.906 4.350 -0.002 0.000 0.303 134 T C -0.082 174.690 174.700 0.120 0.000 0.977 134 T CA -0.320 61.880 62.100 0.167 0.000 0.961 134 T CB 0.333 69.287 68.868 0.143 0.000 0.944 134 T HN 0.459 nan 8.240 nan 0.000 0.481 135 A N 2.409 125.234 122.820 0.009 0.000 2.271 135 A HA 0.744 5.063 4.320 -0.002 0.000 0.317 135 A C 1.280 178.798 177.584 -0.111 0.000 1.245 135 A CA -0.675 51.282 52.037 -0.133 0.000 0.857 135 A CB 0.603 19.458 19.000 -0.241 0.000 1.175 135 A HN 0.892 nan 8.150 nan 0.000 0.512 136 A N 2.308 125.057 122.820 -0.117 0.000 1.970 136 A HA 0.291 4.610 4.320 -0.002 0.000 0.216 136 A C 0.773 178.331 177.584 -0.043 0.000 1.170 136 A CA 1.793 53.807 52.037 -0.039 0.000 0.645 136 A CB -0.288 18.726 19.000 0.024 0.000 0.816 136 A HN 0.920 nan 8.150 nan 0.000 0.447 137 D N -4.290 116.049 120.400 -0.101 0.000 2.812 137 D HA 0.335 4.974 4.640 -0.002 0.000 0.318 137 D C 0.423 176.625 176.300 -0.162 0.000 1.234 137 D CA -0.641 53.319 54.000 -0.068 0.000 0.989 137 D CB -0.144 40.685 40.800 0.048 0.000 1.442 137 D HN -0.165 nan 8.370 nan 0.000 0.537 138 M N -0.064 119.450 119.600 -0.143 0.000 2.419 138 M HA 0.193 4.672 4.480 -0.002 0.000 0.264 138 M C 1.876 177.972 176.300 -0.340 0.000 1.082 138 M CA 1.132 56.307 55.300 -0.207 0.000 1.119 138 M CB -1.362 31.149 32.600 -0.148 0.000 1.398 138 M HN 0.654 nan 8.290 nan 0.000 0.453 139 A N 0.658 123.249 122.820 -0.381 0.000 1.858 139 A HA 0.010 4.329 4.320 -0.002 0.000 0.216 139 A C 2.448 179.692 177.584 -0.566 0.000 1.190 139 A CA 2.110 53.809 52.037 -0.564 0.000 0.617 139 A CB -0.970 17.674 19.000 -0.593 0.000 0.827 139 A HN 0.439 nan 8.150 nan 0.000 0.443 140 A N -1.084 121.324 122.820 -0.688 0.000 1.978 140 A HA -0.208 4.111 4.320 -0.002 0.000 0.220 140 A C 2.128 179.316 177.584 -0.660 0.000 1.170 140 A CA 2.182 53.584 52.037 -1.058 0.000 0.636 140 A CB -0.510 17.794 19.000 -1.161 0.000 0.810 140 A HN 0.555 nan 8.150 nan 0.000 0.448 141 Q N -0.251 119.250 119.800 -0.499 0.000 2.124 141 Q HA -0.119 4.220 4.340 -0.002 0.000 0.202 141 Q C 1.973 177.679 176.000 -0.489 0.000 0.977 141 Q CA 2.468 57.997 55.803 -0.457 0.000 0.850 141 Q CB -0.899 27.642 28.738 -0.328 0.000 0.901 141 Q HN 0.579 nan 8.270 nan 0.000 0.429 142 T N -0.381 113.896 114.554 -0.462 0.000 2.684 142 T HA -0.144 4.205 4.350 -0.002 0.000 0.267 142 T C 1.695 176.158 174.700 -0.395 0.000 1.036 142 T CA 1.810 63.661 62.100 -0.415 0.000 1.148 142 T CB -0.603 67.859 68.868 -0.677 0.000 0.863 142 T HN 0.403 nan 8.240 nan 0.000 0.436 143 T N 1.531 115.788 114.554 -0.495 0.000 2.746 143 T HA -0.081 4.268 4.350 -0.002 0.000 0.267 143 T C 1.961 176.150 174.700 -0.851 0.000 1.039 143 T CA 1.265 62.992 62.100 -0.622 0.000 1.142 143 T CB -0.182 68.294 68.868 -0.653 0.000 0.866 143 T HN 0.411 nan 8.240 nan 0.000 0.444 144 K N 0.122 120.075 120.400 -0.745 0.000 2.032 144 K HA -0.213 4.106 4.320 -0.002 0.000 0.209 144 K C 2.229 178.585 176.600 -0.407 0.000 1.048 144 K CA 1.463 57.349 56.287 -0.669 0.000 0.927 144 K CB -0.149 32.043 32.500 -0.513 0.000 0.712 144 K HN 0.384 nan 8.250 nan 0.000 0.441 145 H N 0.755 119.675 119.070 -0.249 0.000 2.387 145 H HA -0.067 4.488 4.556 -0.001 0.000 0.299 145 H C 1.970 177.234 175.328 -0.106 0.000 1.090 145 H CA 1.329 57.292 56.048 -0.143 0.000 1.332 145 H CB 0.054 29.737 29.762 -0.131 0.000 1.386 145 H HN 0.255 nan 8.280 nan 0.000 0.516 146 K N -0.324 120.062 120.400 -0.025 0.000 2.032 146 K HA -0.175 4.144 4.320 -0.002 0.000 0.209 146 K C 2.118 178.813 176.600 0.159 0.000 1.048 146 K CA 1.283 57.594 56.287 0.042 0.000 0.927 146 K CB -0.086 32.433 32.500 0.031 0.000 0.712 146 K HN 0.266 nan 8.250 nan 0.000 0.441 147 W N 1.804 122.976 121.300 -0.214 0.000 2.467 147 W HA -0.026 4.633 4.660 -0.002 0.000 0.275 147 W C 1.757 178.224 176.519 -0.085 0.000 1.239 147 W CA 0.378 57.574 57.345 -0.249 0.000 1.266 147 W CB -0.584 28.496 29.460 -0.633 0.000 1.112 147 W HN 0.215 nan 8.180 nan 0.000 0.576 148 E N 0.208 120.504 120.200 0.161 0.000 2.017 148 E HA -0.165 4.184 4.350 -0.002 0.000 0.193 148 E C 2.371 178.967 176.600 -0.007 0.000 0.997 148 E CA 1.614 58.103 56.400 0.148 0.000 0.804 148 E CB -0.611 29.181 29.700 0.154 0.000 0.757 148 E HN 0.082 nan 8.360 nan 0.000 0.448 149 A N 1.277 124.088 122.820 -0.015 0.000 1.986 149 A HA -0.152 4.167 4.320 -0.002 0.000 0.220 149 A C 2.162 179.636 177.584 -0.183 0.000 1.171 149 A CA 1.786 53.766 52.037 -0.095 0.000 0.640 149 A CB -0.471 18.514 19.000 -0.027 0.000 0.811 149 A HN 0.275 nan 8.150 nan 0.000 0.451 150 A N -1.626 121.155 122.820 -0.065 0.000 2.415 150 A HA 0.336 4.655 4.320 -0.002 0.000 0.248 150 A C 0.487 178.129 177.584 0.096 0.000 1.299 150 A CA 0.253 52.304 52.037 0.022 0.000 0.899 150 A CB -0.705 18.321 19.000 0.044 0.000 0.997 150 A HN 0.636 nan 8.150 nan 0.000 0.506 151 H N -1.834 117.269 119.070 0.055 0.000 2.776 151 H HA -0.159 4.396 4.556 -0.002 0.000 0.300 151 H C 1.219 176.564 175.328 0.029 0.000 1.161 151 H CA 0.582 56.659 56.048 0.048 0.000 1.147 151 H CB -2.071 27.697 29.762 0.011 0.000 1.366 151 H HN 0.336 nan 8.280 nan 0.000 0.397 152 V N 0.336 120.320 119.914 0.117 0.000 2.295 152 V HA -0.276 3.843 4.120 -0.002 0.000 0.246 152 V C 2.723 178.880 176.094 0.105 0.000 1.049 152 V CA 2.196 64.501 62.300 0.009 0.000 1.024 152 V CB -0.690 31.005 31.823 -0.213 0.000 0.648 152 V HN 0.706 nan 8.190 nan 0.000 0.447 153 A N -0.481 122.509 122.820 0.284 0.000 1.940 153 A HA -0.260 4.059 4.320 -0.002 0.000 0.219 153 A C 2.144 179.717 177.584 -0.019 0.000 1.176 153 A CA 1.954 54.024 52.037 0.056 0.000 0.631 153 A CB -0.463 18.478 19.000 -0.098 0.000 0.814 153 A HN 0.651 nan 8.150 nan 0.000 0.446 154 E N -0.455 119.766 120.200 0.036 0.000 2.051 154 E HA -0.245 4.104 4.350 -0.002 0.000 0.192 154 E C 2.302 178.890 176.600 -0.020 0.000 0.991 154 E CA 1.549 57.956 56.400 0.011 0.000 0.799 154 E CB -0.213 29.522 29.700 0.057 0.000 0.748 154 E HN 0.748 nan 8.360 nan 0.000 0.449 155 Q N 0.346 120.131 119.800 -0.024 0.000 2.119 155 Q HA -0.110 4.229 4.340 -0.002 0.000 0.201 155 Q C 2.332 178.298 176.000 -0.057 0.000 0.972 155 Q CA 0.829 56.600 55.803 -0.052 0.000 0.847 155 Q CB -0.004 28.682 28.738 -0.087 0.000 0.903 155 Q HN 0.301 nan 8.270 nan 0.000 0.433 156 L N 0.220 121.391 121.223 -0.087 0.000 2.027 156 L HA -0.194 4.145 4.340 -0.002 0.000 0.206 156 L C 2.699 179.560 176.870 -0.015 0.000 1.074 156 L CA 1.198 55.986 54.840 -0.085 0.000 0.745 156 L CB -0.292 41.676 42.059 -0.152 0.000 0.898 156 L HN 0.202 nan 8.230 nan 0.000 0.433 157 R N 0.094 120.559 120.500 -0.059 0.000 2.091 157 R HA -0.209 4.130 4.340 -0.002 0.000 0.238 157 R C 2.235 178.478 176.300 -0.095 0.000 1.136 157 R CA 1.560 57.610 56.100 -0.084 0.000 0.959 157 R CB -0.268 29.971 30.300 -0.102 0.000 0.856 157 R HN 0.365 nan 8.270 nan 0.000 0.437 158 A N 0.134 122.920 122.820 -0.057 0.000 1.908 158 A HA -0.236 4.083 4.320 -0.002 0.000 0.218 158 A C 2.039 179.611 177.584 -0.021 0.000 1.181 158 A CA 1.489 53.493 52.037 -0.054 0.000 0.627 158 A CB -0.925 18.058 19.000 -0.030 0.000 0.818 158 A HN 0.664 nan 8.150 nan 0.000 0.445 159 Y N 0.494 120.747 120.300 -0.078 0.000 2.133 159 Y HA -0.136 4.413 4.550 -0.002 0.000 0.287 159 Y C 1.942 177.839 175.900 -0.004 0.000 1.134 159 Y CA 1.912 59.995 58.100 -0.028 0.000 1.133 159 Y CB -0.371 38.066 38.460 -0.039 0.000 0.987 159 Y HN 0.195 nan 8.280 nan 0.000 0.502 160 L N 0.126 121.316 121.223 -0.055 0.000 2.083 160 L HA -0.196 4.143 4.340 -0.002 0.000 0.209 160 L C 2.149 178.916 176.870 -0.172 0.000 1.083 160 L CA 1.833 56.617 54.840 -0.092 0.000 0.752 160 L CB -0.483 41.618 42.059 0.070 0.000 0.899 160 L HN 0.307 nan 8.230 nan 0.000 0.433 161 E N -0.762 119.205 120.200 -0.389 0.000 2.385 161 E HA 0.009 4.358 4.350 -0.002 0.000 0.194 161 E C 1.615 178.027 176.600 -0.312 0.000 1.013 161 E CA 0.508 56.496 56.400 -0.687 0.000 0.866 161 E CB 0.293 29.519 29.700 -0.790 0.000 0.832 161 E HN 0.541 nan 8.360 nan 0.000 0.500 162 G N 0.320 108.985 108.800 -0.225 0.000 2.474 162 G HA2 -0.072 3.887 3.960 -0.002 0.000 0.205 162 G HA3 -0.072 3.887 3.960 -0.002 0.000 0.205 162 G C 1.310 176.110 174.900 -0.167 0.000 1.934 162 G CA 0.329 45.333 45.100 -0.160 0.000 0.713 162 G HN 0.013 nan 8.290 nan 0.000 0.773 163 T N 0.718 115.178 114.554 -0.156 0.000 2.649 163 T HA -0.297 4.052 4.350 -0.002 0.000 0.268 163 T C 2.278 176.886 174.700 -0.153 0.000 1.036 163 T CA 1.798 63.820 62.100 -0.129 0.000 1.157 163 T CB -0.747 68.184 68.868 0.106 0.000 0.861 163 T HN 0.383 nan 8.240 nan 0.000 0.445 164 c N 1.796 120.135 118.600 -0.435 0.000 2.432 164 c HA -0.063 4.506 4.570 -0.002 0.000 0.277 164 c C 2.949 177.007 174.090 -0.053 0.000 1.249 164 c CA 1.110 57.238 56.329 -0.335 0.000 1.725 164 c CB -1.357 40.810 42.510 -0.571 0.000 2.028 164 c HN 0.564 nan 8.230 nan 0.000 0.477 165 V N -0.451 119.421 119.914 -0.071 0.000 2.515 165 V HA -0.119 4.000 4.120 -0.002 0.000 0.250 165 V C 2.161 178.199 176.094 -0.094 0.000 1.058 165 V CA 2.344 64.628 62.300 -0.027 0.000 1.064 165 V CB -1.139 30.715 31.823 0.052 0.000 0.675 165 V HN 0.616 nan 8.190 nan 0.000 0.461 166 E N -0.134 119.979 120.200 -0.146 0.000 2.051 166 E HA -0.185 4.164 4.350 -0.002 0.000 0.192 166 E C 1.874 178.283 176.600 -0.319 0.000 0.991 166 E CA 1.945 58.200 56.400 -0.242 0.000 0.799 166 E CB -0.315 29.191 29.700 -0.323 0.000 0.748 166 E HN 0.779 nan 8.360 nan 0.000 0.449 167 W N 0.764 121.915 121.300 -0.248 0.000 2.335 167 W HA -0.194 4.466 4.660 -0.001 0.000 0.311 167 W C 2.273 178.344 176.519 -0.747 0.000 1.213 167 W CA 0.070 57.117 57.345 -0.497 0.000 1.274 167 W CB -0.382 28.924 29.460 -0.256 0.000 1.148 167 W HN 0.143 nan 8.180 nan 0.000 0.498 168 L N 1.155 122.282 121.223 -0.159 0.000 2.012 168 L HA -0.182 4.157 4.340 -0.002 0.000 0.210 168 L C 2.285 178.914 176.870 -0.403 0.000 1.073 168 L CA 1.914 56.633 54.840 -0.201 0.000 0.748 168 L CB -0.934 41.056 42.059 -0.115 0.000 0.891 168 L HN -0.050 nan 8.230 nan 0.000 0.431 169 R N -0.925 119.334 120.500 -0.402 0.000 2.096 169 R HA -0.159 4.180 4.340 -0.002 0.000 0.235 169 R C 2.438 178.536 176.300 -0.335 0.000 1.127 169 R CA 1.443 57.237 56.100 -0.510 0.000 0.968 169 R CB -0.404 29.795 30.300 -0.168 0.000 0.861 169 R HN 0.428 nan 8.270 nan 0.000 0.440 170 R N 0.177 120.514 120.500 -0.271 0.000 2.066 170 R HA -0.159 4.180 4.340 -0.002 0.000 0.232 170 R C 1.708 177.955 176.300 -0.087 0.000 1.131 170 R CA 1.476 57.478 56.100 -0.163 0.000 0.955 170 R CB -0.193 29.997 30.300 -0.184 0.000 0.851 170 R HN 0.164 nan 8.270 nan 0.000 0.432 171 Y N 1.120 121.336 120.300 -0.140 0.000 2.181 171 Y HA -0.160 4.390 4.550 -0.001 0.000 0.288 171 Y C 2.234 177.778 175.900 -0.595 0.000 1.146 171 Y CA 0.809 58.712 58.100 -0.328 0.000 1.164 171 Y CB -0.803 37.425 38.460 -0.386 0.000 0.982 171 Y HN 0.044 nan 8.280 nan 0.000 0.515 172 L N -0.331 120.629 121.223 -0.439 0.000 2.079 172 L HA -0.226 4.113 4.340 -0.002 0.000 0.210 172 L C 2.488 179.210 176.870 -0.246 0.000 1.081 172 L CA 1.772 56.293 54.840 -0.531 0.000 0.752 172 L CB -0.403 41.090 42.059 -0.943 0.000 0.896 172 L HN 0.156 nan 8.230 nan 0.000 0.433 173 E N 0.538 120.679 120.200 -0.098 0.000 2.028 173 E HA -0.181 4.168 4.350 -0.002 0.000 0.190 173 E C 1.928 178.518 176.600 -0.016 0.000 0.984 173 E CA 1.390 57.825 56.400 0.059 0.000 0.800 173 E CB -0.045 29.726 29.700 0.119 0.000 0.758 173 E HN 0.282 nan 8.360 nan 0.000 0.448 174 N N -0.244 118.441 118.700 -0.025 0.000 2.223 174 N HA -0.065 4.674 4.740 -0.002 0.000 0.185 174 N C 1.210 176.705 175.510 -0.025 0.000 1.016 174 N CA 1.439 54.511 53.050 0.037 0.000 0.863 174 N CB -0.380 38.203 38.487 0.160 0.000 0.983 174 N HN 0.278 nan 8.380 nan 0.000 0.429 175 G N 0.740 109.337 108.800 -0.338 0.000 3.707 175 G HA2 0.018 3.977 3.960 -0.002 0.000 0.286 175 G HA3 0.018 3.977 3.960 -0.002 0.000 0.286 175 G C 1.169 175.845 174.900 -0.374 0.000 1.112 175 G CA -0.264 44.479 45.100 -0.595 0.000 0.861 175 G HN 0.364 nan 8.290 nan 0.000 0.534 176 K N -0.276 120.016 120.400 -0.179 0.000 2.113 176 K HA -0.088 4.231 4.320 -0.002 0.000 0.208 176 K C 2.004 178.578 176.600 -0.044 0.000 1.047 176 K CA 1.713 57.950 56.287 -0.084 0.000 0.928 176 K CB -0.487 32.011 32.500 -0.002 0.000 0.716 176 K HN 0.226 nan 8.250 nan 0.000 0.446 177 E N 1.552 121.738 120.200 -0.023 0.000 2.171 177 E HA -0.197 4.152 4.350 -0.002 0.000 0.197 177 E C 2.007 178.608 176.600 0.002 0.000 0.997 177 E CA 2.193 58.598 56.400 0.007 0.000 0.810 177 E CB -1.047 28.669 29.700 0.027 0.000 0.738 177 E HN 0.795 nan 8.360 nan 0.000 0.467 178 T N -2.513 112.024 114.554 -0.028 0.000 3.056 178 T HA 0.235 4.584 4.350 -0.002 0.000 0.243 178 T C 2.214 176.866 174.700 -0.079 0.000 0.995 178 T CA 0.553 62.625 62.100 -0.047 0.000 1.091 178 T CB -0.203 68.658 68.868 -0.012 0.000 0.990 178 T HN 0.256 nan 8.240 nan 0.000 0.464 179 L N 0.840 121.988 121.223 -0.126 0.000 2.141 179 L HA 0.053 4.392 4.340 -0.002 0.000 0.209 179 L C 2.432 179.349 176.870 0.079 0.000 1.094 179 L CA 1.253 56.048 54.840 -0.076 0.000 0.763 179 L CB -0.569 41.297 42.059 -0.321 0.000 0.908 179 L HN 0.339 nan 8.230 nan 0.000 0.437 180 Q N -0.315 119.517 119.800 0.053 0.000 2.222 180 Q HA 0.118 4.457 4.340 -0.002 0.000 0.206 180 Q C 0.318 176.418 176.000 0.166 0.000 0.877 180 Q CA -0.102 55.796 55.803 0.158 0.000 0.958 180 Q CB 0.535 29.351 28.738 0.130 0.000 1.075 180 Q HN 0.264 nan 8.270 nan 0.000 0.483 181 R N 1.473 122.062 120.500 0.149 0.000 2.445 181 R HA 0.262 4.601 4.340 -0.002 0.000 0.308 181 R C -0.673 175.769 176.300 0.238 0.000 0.961 181 R CA -0.133 56.056 56.100 0.148 0.000 0.862 181 R CB 1.119 31.471 30.300 0.086 0.000 1.144 181 R HN -0.007 nan 8.270 nan 0.000 0.447 182 T N 0.240 114.940 114.554 0.243 0.000 2.837 182 T HA 0.329 4.678 4.350 -0.002 0.000 0.285 182 T C -0.595 174.285 174.700 0.299 0.000 0.984 182 T CA -0.973 61.327 62.100 0.334 0.000 1.049 182 T CB 1.505 70.541 68.868 0.281 0.000 0.947 182 T HN 0.392 nan 8.240 nan 0.000 0.472 183 D N 2.208 122.834 120.400 0.377 0.000 2.427 183 D HA 0.520 5.159 4.640 -0.002 0.000 0.226 183 D C 0.213 176.641 176.300 0.214 0.000 1.076 183 D CA -0.252 53.907 54.000 0.266 0.000 0.849 183 D CB 1.177 42.132 40.800 0.258 0.000 1.052 183 D HN 0.895 nan 8.370 nan 0.000 0.515 184 A N 3.790 126.693 122.820 0.137 0.000 2.445 184 A HA 0.428 4.748 4.320 -0.002 0.000 0.242 184 A C -2.123 175.451 177.584 -0.017 0.000 1.075 184 A CA -0.894 51.157 52.037 0.023 0.000 0.777 184 A CB -0.145 18.899 19.000 0.073 0.000 1.013 184 A HN 0.290 nan 8.150 nan 0.000 0.493 185 P HA 0.164 nan 4.420 nan 0.000 0.271 185 P C -0.865 176.488 177.300 0.088 0.000 1.216 185 P CA 0.070 63.186 63.100 0.027 0.000 0.771 185 P CB 0.379 31.971 31.700 -0.180 0.000 0.864 186 K N 1.827 122.325 120.400 0.163 0.000 2.285 186 K HA 0.360 4.679 4.320 -0.002 0.000 0.286 186 K C 0.455 177.181 176.600 0.211 0.000 1.072 186 K CA -0.317 56.058 56.287 0.148 0.000 0.913 186 K CB 0.394 32.972 32.500 0.129 0.000 1.067 186 K HN 0.486 nan 8.250 nan 0.000 0.479 187 T N 0.429 115.094 114.554 0.184 0.000 2.885 187 T HA 0.473 4.822 4.350 -0.002 0.000 0.285 187 T C -0.462 174.417 174.700 0.300 0.000 1.019 187 T CA -0.866 61.366 62.100 0.221 0.000 1.010 187 T CB 1.443 70.375 68.868 0.108 0.000 1.022 187 T HN 0.798 nan 8.240 nan 0.000 0.466 188 H N 1.305 120.498 119.070 0.206 0.000 2.981 188 H HA 0.551 5.105 4.556 -0.003 0.000 0.327 188 H C -2.006 173.528 175.328 0.343 0.000 1.342 188 H CA -1.282 54.888 56.048 0.204 0.000 1.123 188 H CB 1.675 31.513 29.762 0.127 0.000 1.851 188 H HN 0.779 nan 8.280 nan 0.000 0.531 189 M N 2.355 122.148 119.600 0.321 0.000 2.393 189 M HA 0.373 4.852 4.480 -0.002 0.000 0.316 189 M C -0.862 175.747 176.300 0.514 0.000 1.087 189 M CA -0.471 55.057 55.300 0.380 0.000 0.937 189 M CB 1.975 34.855 32.600 0.467 0.000 1.668 189 M HN 0.904 nan 8.290 nan 0.000 0.438 190 T N -0.267 114.521 114.554 0.390 0.000 2.950 190 T HA 0.521 4.870 4.350 -0.002 0.000 0.288 190 T C -0.929 173.622 174.700 -0.248 0.000 1.035 190 T CA -0.660 61.573 62.100 0.222 0.000 1.028 190 T CB 1.592 70.652 68.868 0.321 0.000 1.109 190 T HN 0.759 nan 8.240 nan 0.000 0.514 191 H N 0.802 119.402 119.070 -0.783 0.000 2.689 191 H HA 0.315 4.870 4.556 -0.002 0.000 0.346 191 H C -1.390 173.388 175.328 -0.917 0.000 1.037 191 H CA -0.578 54.886 56.048 -0.973 0.000 1.234 191 H CB 1.205 30.053 29.762 -1.522 0.000 1.572 191 H HN 0.803 nan 8.280 nan 0.000 0.524 192 H N 3.380 122.102 119.070 -0.580 0.000 2.970 192 H HA 0.312 4.867 4.556 -0.002 0.000 0.315 192 H C -0.152 174.910 175.328 -0.445 0.000 0.992 192 H CA -0.554 55.283 56.048 -0.351 0.000 1.363 192 H CB 1.367 30.983 29.762 -0.242 0.000 1.532 192 H HN 0.700 nan 8.280 nan 0.000 0.514 193 A N 2.359 125.046 122.820 -0.222 0.000 2.540 193 A HA 0.189 4.508 4.320 -0.002 0.000 0.239 193 A C 1.381 178.875 177.584 -0.150 0.000 1.061 193 A CA 0.202 52.127 52.037 -0.186 0.000 0.758 193 A CB 0.134 19.101 19.000 -0.055 0.000 0.991 193 A HN 0.642 nan 8.150 nan 0.000 0.502 194 V N 0.015 119.818 119.914 -0.185 0.000 3.477 194 V HA 0.453 4.572 4.120 -0.002 0.000 0.297 194 V C 0.445 176.445 176.094 -0.158 0.000 1.433 194 V CA 0.986 63.191 62.300 -0.160 0.000 1.052 194 V CB -1.451 30.265 31.823 -0.177 0.000 0.895 194 V HN 1.612 nan 8.190 nan 0.000 0.438 195 S N 0.231 115.821 115.700 -0.182 0.000 2.694 195 S HA 0.296 4.765 4.470 -0.002 0.000 0.273 195 S C -0.056 174.464 174.600 -0.134 0.000 1.180 195 S CA 0.246 58.338 58.200 -0.181 0.000 0.864 195 S CB 1.004 63.995 63.200 -0.349 0.000 1.198 195 S HN 0.368 nan 8.310 nan 0.000 0.499 196 D N -0.013 120.363 120.400 -0.041 0.000 2.349 196 D HA 0.018 4.657 4.640 -0.002 0.000 0.224 196 D C 1.006 177.370 176.300 0.107 0.000 1.029 196 D CA 1.072 55.102 54.000 0.050 0.000 0.879 196 D CB -0.574 40.281 40.800 0.092 0.000 0.906 196 D HN 0.823 nan 8.370 nan 0.000 0.528 197 H N -1.720 117.341 119.070 -0.014 0.000 3.480 197 H HA 0.244 4.799 4.556 -0.001 0.000 0.257 197 H C -0.494 174.816 175.328 -0.030 0.000 1.196 197 H CA -0.433 55.608 56.048 -0.012 0.000 1.100 197 H CB 0.129 29.886 29.762 -0.009 0.000 1.683 197 H HN 0.282 nan 8.280 nan 0.000 0.702 198 E N 1.245 121.245 120.200 -0.335 0.000 2.408 198 E HA 0.755 5.104 4.350 -0.002 0.000 0.275 198 E C -1.498 174.946 176.600 -0.260 0.000 0.935 198 E CA -1.308 54.938 56.400 -0.256 0.000 0.775 198 E CB 2.783 32.313 29.700 -0.284 0.000 1.277 198 E HN 0.210 nan 8.360 nan 0.000 0.455 199 A N 0.934 123.572 122.820 -0.304 0.000 2.572 199 A HA 0.603 4.922 4.320 -0.002 0.000 0.295 199 A C -0.851 176.440 177.584 -0.488 0.000 1.072 199 A CA -0.722 51.044 52.037 -0.452 0.000 0.691 199 A CB 1.955 20.543 19.000 -0.687 0.000 1.291 199 A HN 0.463 nan 8.150 nan 0.000 0.404 200 T N 2.189 116.458 114.554 -0.475 0.000 2.771 200 T HA 0.508 4.857 4.350 -0.002 0.000 0.291 200 T C -0.222 174.201 174.700 -0.461 0.000 0.954 200 T CA 0.120 61.979 62.100 -0.402 0.000 1.045 200 T CB -0.006 68.708 68.868 -0.257 0.000 0.917 200 T HN 0.399 nan 8.240 nan 0.000 0.484 201 L N 3.968 124.919 121.223 -0.454 0.000 2.282 201 L HA 0.568 4.907 4.340 -0.002 0.000 0.288 201 L C 0.467 177.297 176.870 -0.067 0.000 1.033 201 L CA -0.698 53.958 54.840 -0.306 0.000 0.807 201 L CB 1.153 43.017 42.059 -0.324 0.000 1.209 201 L HN 0.419 nan 8.230 nan 0.000 0.423 202 R N 2.858 123.385 120.500 0.045 0.000 2.393 202 R HA 0.424 4.763 4.340 -0.002 0.000 0.315 202 R C -1.258 175.085 176.300 0.071 0.000 0.952 202 R CA -0.443 55.648 56.100 -0.015 0.000 0.842 202 R CB 1.591 31.676 30.300 -0.359 0.000 1.163 202 R HN 0.710 nan 8.270 nan 0.000 0.450 203 c N 6.694 125.365 118.600 0.119 0.000 2.273 203 c HA 0.560 5.129 4.570 -0.002 0.000 0.328 203 c C -1.023 173.031 174.090 -0.060 0.000 1.275 203 c CA -0.647 55.694 56.329 0.020 0.000 1.704 203 c CB -0.640 41.735 42.510 -0.225 0.000 2.326 203 c HN 0.893 nan 8.230 nan 0.000 0.517 204 W N 4.394 125.661 121.300 -0.054 0.000 2.520 204 W HA 0.623 5.282 4.660 -0.003 0.000 0.323 204 W C -0.017 176.552 176.519 0.084 0.000 1.062 204 W CA -0.418 56.941 57.345 0.023 0.000 1.215 204 W CB 1.496 30.832 29.460 -0.206 0.000 1.340 204 W HN 0.912 nan 8.180 nan 0.000 0.516 205 A N 4.504 127.585 122.820 0.435 0.000 2.335 205 A HA 0.865 5.184 4.320 -0.002 0.000 0.304 205 A C -1.381 176.574 177.584 0.618 0.000 1.118 205 A CA -0.591 51.675 52.037 0.382 0.000 0.757 205 A CB 0.582 19.651 19.000 0.116 0.000 1.188 205 A HN 0.695 nan 8.150 nan 0.000 0.460 206 L N 1.295 122.828 121.223 0.516 0.000 2.354 206 L HA 0.621 4.960 4.340 -0.002 0.000 0.264 206 L C 0.970 178.017 176.870 0.294 0.000 1.008 206 L CA -0.749 54.325 54.840 0.389 0.000 0.819 206 L CB 2.018 44.248 42.059 0.284 0.000 1.339 206 L HN 0.917 nan 8.230 nan 0.000 0.420 207 S N 1.323 117.082 115.700 0.098 0.000 3.635 207 S HA -0.201 4.268 4.470 -0.002 0.000 0.328 207 S C -0.253 174.421 174.600 0.124 0.000 1.135 207 S CA 0.748 58.978 58.200 0.050 0.000 0.942 207 S CB -1.226 62.019 63.200 0.076 0.000 0.930 207 S HN 0.508 nan 8.310 nan 0.000 0.512 208 F N -0.340 119.696 119.950 0.143 0.000 2.440 208 F HA 0.829 5.356 4.527 -0.001 0.000 0.328 208 F C -0.488 175.534 175.800 0.370 0.000 1.070 208 F CA -1.311 56.754 58.000 0.109 0.000 1.011 208 F CB 0.629 39.527 39.000 -0.170 0.000 1.226 208 F HN 0.151 nan 8.300 nan 0.000 0.491 209 Y N 1.879 122.472 120.300 0.487 0.000 2.436 209 Y HA 0.478 5.026 4.550 -0.002 0.000 0.327 209 Y C -3.024 173.194 175.900 0.531 0.000 1.138 209 Y CA -2.304 56.100 58.100 0.507 0.000 1.042 209 Y CB 2.219 40.882 38.460 0.339 0.000 1.302 209 Y HN 0.436 nan 8.280 nan 0.000 0.439 210 P HA 0.271 nan 4.420 nan 0.000 0.286 210 P C -0.162 177.099 177.300 -0.066 0.000 1.293 210 P CA 0.495 63.215 63.100 -0.634 0.000 0.770 210 P CB 0.788 32.183 31.700 -0.509 0.000 1.206 211 A N -1.177 121.368 122.820 -0.458 0.000 2.014 211 A HA -0.063 4.256 4.320 -0.002 0.000 0.218 211 A C 0.633 178.194 177.584 -0.039 0.000 1.163 211 A CA 1.031 52.745 52.037 -0.539 0.000 0.652 211 A CB -1.139 17.015 19.000 -1.409 0.000 0.808 211 A HN 0.520 nan 8.150 nan 0.000 0.449 212 E N -0.419 119.696 120.200 -0.141 0.000 2.480 212 E HA 0.422 4.771 4.350 -0.002 0.000 0.258 212 E C -0.485 176.070 176.600 -0.075 0.000 0.984 212 E CA 0.735 57.060 56.400 -0.124 0.000 0.930 212 E CB 0.436 30.024 29.700 -0.187 0.000 0.936 212 E HN 0.479 nan 8.360 nan 0.000 0.466 213 I N 1.622 122.146 120.570 -0.077 0.000 2.882 213 I HA 0.282 4.451 4.170 -0.002 0.000 0.298 213 I C -1.371 174.681 176.117 -0.108 0.000 1.462 213 I CA -0.328 60.901 61.300 -0.118 0.000 1.000 213 I CB 2.241 40.043 38.000 -0.331 0.000 1.340 213 I HN 0.341 nan 8.210 nan 0.000 0.462 214 T N 6.629 121.119 114.554 -0.106 0.000 2.881 214 T HA 0.569 4.918 4.350 -0.002 0.000 0.291 214 T C -0.858 173.790 174.700 -0.087 0.000 0.990 214 T CA -0.422 61.629 62.100 -0.082 0.000 0.976 214 T CB 1.229 70.059 68.868 -0.063 0.000 0.970 214 T HN 0.271 nan 8.240 nan 0.000 0.438 215 L N 3.894 125.067 121.223 -0.085 0.000 2.313 215 L HA 0.747 5.086 4.340 -0.002 0.000 0.283 215 L C 0.361 177.180 176.870 -0.086 0.000 1.013 215 L CA -0.827 53.948 54.840 -0.108 0.000 0.816 215 L CB 1.757 43.745 42.059 -0.118 0.000 1.236 215 L HN 0.754 nan 8.230 nan 0.000 0.419 216 T N -2.247 112.249 114.554 -0.096 0.000 2.909 216 T HA 0.539 4.888 4.350 -0.002 0.000 0.299 216 T C -1.239 173.444 174.700 -0.028 0.000 1.073 216 T CA -0.739 61.349 62.100 -0.019 0.000 0.999 216 T CB 1.425 70.299 68.868 0.011 0.000 1.098 216 T HN 0.381 nan 8.240 nan 0.000 0.477 217 W N 1.098 122.483 121.300 0.142 0.000 2.469 217 W HA 0.589 5.247 4.660 -0.003 0.000 0.320 217 W C 0.286 176.911 176.519 0.176 0.000 1.086 217 W CA -0.557 56.905 57.345 0.195 0.000 1.211 217 W CB 1.707 31.267 29.460 0.166 0.000 1.298 217 W HN 0.635 nan 8.180 nan 0.000 0.525 218 Q N 2.633 122.749 119.800 0.528 0.000 2.387 218 Q HA 0.521 4.860 4.340 -0.002 0.000 0.273 218 Q C -0.592 175.546 176.000 0.230 0.000 1.089 218 Q CA -1.303 54.677 55.803 0.295 0.000 0.824 218 Q CB 2.768 31.628 28.738 0.203 0.000 1.367 218 Q HN 0.186 nan 8.270 nan 0.000 0.443 219 R N 1.906 122.420 120.500 0.022 0.000 2.476 219 R HA 0.139 4.478 4.340 -0.002 0.000 0.305 219 R C -1.138 175.069 176.300 -0.155 0.000 0.965 219 R CA -0.114 55.827 56.100 -0.266 0.000 0.867 219 R CB 0.669 30.733 30.300 -0.392 0.000 1.176 219 R HN 0.745 nan 8.270 nan 0.000 0.447 220 D N 3.296 123.607 120.400 -0.149 0.000 2.751 220 D HA -0.202 4.437 4.640 -0.002 0.000 0.233 220 D C 0.741 177.030 176.300 -0.019 0.000 1.149 220 D CA 1.918 55.878 54.000 -0.066 0.000 0.682 220 D CB -0.917 39.839 40.800 -0.074 0.000 1.068 220 D HN 1.050 nan 8.370 nan 0.000 0.429 221 G N -0.754 108.054 108.800 0.014 0.000 2.179 221 G HA2 -0.334 3.625 3.960 -0.002 0.000 0.260 221 G HA3 -0.334 3.625 3.960 -0.002 0.000 0.260 221 G C 0.098 174.995 174.900 -0.006 0.000 0.977 221 G CA 0.566 45.679 45.100 0.023 0.000 0.641 221 G HN 0.458 nan 8.290 nan 0.000 0.533 222 E N 0.626 120.822 120.200 -0.007 0.000 2.212 222 E HA 0.518 4.867 4.350 -0.002 0.000 0.268 222 E C -0.567 176.038 176.600 0.008 0.000 0.902 222 E CA -0.799 55.594 56.400 -0.011 0.000 0.779 222 E CB 0.956 30.650 29.700 -0.010 0.000 1.172 222 E HN 0.154 nan 8.360 nan 0.000 0.409 223 D N 1.945 122.346 120.400 0.001 0.000 2.525 223 D HA -0.019 4.620 4.640 -0.002 0.000 0.235 223 D C -0.501 175.841 176.300 0.070 0.000 1.137 223 D CA 0.713 54.733 54.000 0.034 0.000 0.868 223 D CB 0.506 41.313 40.800 0.011 0.000 1.180 223 D HN 0.224 nan 8.370 nan 0.000 0.465 224 Q N 0.579 120.460 119.800 0.134 0.000 2.337 224 Q HA 0.422 4.761 4.340 -0.002 0.000 0.270 224 Q C -0.031 176.056 176.000 0.145 0.000 1.043 224 Q CA -0.546 55.339 55.803 0.136 0.000 0.794 224 Q CB 1.279 30.122 28.738 0.175 0.000 1.281 224 Q HN 0.517 nan 8.270 nan 0.000 0.446 225 T N -0.586 114.023 114.554 0.092 0.000 2.987 225 T HA 0.174 4.523 4.350 -0.002 0.000 0.248 225 T C 0.401 175.131 174.700 0.049 0.000 0.997 225 T CA -0.273 61.874 62.100 0.079 0.000 1.013 225 T CB 0.252 69.153 68.868 0.054 0.000 1.077 225 T HN 0.460 nan 8.240 nan 0.000 0.483 226 Q N 2.359 122.182 119.800 0.037 0.000 2.304 226 Q HA 0.066 4.405 4.340 -0.002 0.000 0.301 226 Q C 0.082 176.078 176.000 -0.006 0.000 1.063 226 Q CA 0.845 56.657 55.803 0.016 0.000 0.947 226 Q CB -0.001 28.747 28.738 0.018 0.000 1.201 226 Q HN 0.490 nan 8.270 nan 0.000 0.389 227 D N 0.275 120.661 120.400 -0.024 0.000 2.945 227 D HA -0.147 4.492 4.640 -0.002 0.000 0.225 227 D C -0.120 176.126 176.300 -0.090 0.000 1.158 227 D CA 1.447 55.410 54.000 -0.062 0.000 0.805 227 D CB -1.291 39.458 40.800 -0.085 0.000 1.098 227 D HN 0.702 nan 8.370 nan 0.000 0.426 228 T N -2.380 112.151 114.554 -0.038 0.000 2.940 228 T HA 0.644 4.993 4.350 -0.002 0.000 0.288 228 T C -0.306 174.418 174.700 0.041 0.000 1.033 228 T CA -0.792 61.302 62.100 -0.009 0.000 1.033 228 T CB 3.425 72.343 68.868 0.082 0.000 1.079 228 T HN 0.156 nan 8.240 nan 0.000 0.496 229 E N 0.701 120.964 120.200 0.105 0.000 2.292 229 E HA 0.565 4.914 4.350 -0.002 0.000 0.272 229 E C -2.076 174.578 176.600 0.090 0.000 0.881 229 E CA -0.995 55.465 56.400 0.101 0.000 0.754 229 E CB 1.901 31.698 29.700 0.162 0.000 1.201 229 E HN 0.584 nan 8.360 nan 0.000 0.425 230 L N 5.912 127.100 121.223 -0.060 0.000 2.372 230 L HA 0.423 4.762 4.340 -0.002 0.000 0.274 230 L C -1.031 175.636 176.870 -0.339 0.000 0.988 230 L CA -0.767 53.977 54.840 -0.160 0.000 0.833 230 L CB 1.591 43.613 42.059 -0.062 0.000 1.236 230 L HN 0.453 nan 8.230 nan 0.000 0.410 231 V N 1.310 120.834 119.914 -0.651 0.000 2.904 231 V HA 0.518 4.637 4.120 -0.002 0.000 0.305 231 V C 0.364 176.249 176.094 -0.349 0.000 1.067 231 V CA -0.767 61.166 62.300 -0.611 0.000 1.044 231 V CB 0.978 32.201 31.823 -0.999 0.000 1.050 231 V HN 0.812 nan 8.190 nan 0.000 0.475 232 E N 1.404 121.465 120.200 -0.232 0.000 2.413 232 E HA 0.137 4.486 4.350 -0.002 0.000 0.263 232 E C 0.091 176.635 176.600 -0.093 0.000 1.015 232 E CA 0.036 56.358 56.400 -0.131 0.000 0.916 232 E CB 0.498 30.143 29.700 -0.092 0.000 0.947 232 E HN 0.850 nan 8.360 nan 0.000 0.440 233 T N 3.968 118.506 114.554 -0.027 0.000 2.934 233 T HA 0.063 4.412 4.350 -0.002 0.000 0.306 233 T C 0.258 175.012 174.700 0.090 0.000 1.042 233 T CA 0.309 62.452 62.100 0.071 0.000 1.145 233 T CB 0.127 69.049 68.868 0.089 0.000 0.982 233 T HN 0.426 nan 8.240 nan 0.000 0.544 234 R N 3.036 123.626 120.500 0.149 0.000 2.795 234 R HA 0.586 4.925 4.340 -0.002 0.000 0.275 234 R C -3.297 173.102 176.300 0.164 0.000 0.981 234 R CA -2.458 53.723 56.100 0.135 0.000 0.917 234 R CB 1.503 31.843 30.300 0.066 0.000 1.202 234 R HN 0.275 nan 8.270 nan 0.000 0.469 235 P HA 0.100 nan 4.420 nan 0.000 0.280 235 P C -0.005 177.200 177.300 -0.158 0.000 1.244 235 P CA -0.182 62.817 63.100 -0.169 0.000 0.784 235 P CB 1.746 33.370 31.700 -0.126 0.000 0.913 236 A N 3.305 125.975 122.820 -0.251 0.000 1.968 236 A HA 0.221 4.540 4.320 -0.002 0.000 0.217 236 A C 1.705 179.219 177.584 -0.118 0.000 1.169 236 A CA 1.680 53.633 52.037 -0.139 0.000 0.638 236 A CB -1.314 17.598 19.000 -0.147 0.000 0.812 236 A HN 0.699 nan 8.150 nan 0.000 0.446 237 G N -0.297 108.404 108.800 -0.165 0.000 2.218 237 G HA2 -0.243 3.716 3.960 -0.002 0.000 0.216 237 G HA3 -0.243 3.716 3.960 -0.002 0.000 0.216 237 G C 0.289 175.123 174.900 -0.111 0.000 0.994 237 G CA 0.788 45.818 45.100 -0.116 0.000 0.637 237 G HN 0.843 nan 8.290 nan 0.000 0.505 238 D N -0.152 120.173 120.400 -0.126 0.000 2.424 238 D HA 0.456 5.095 4.640 -0.002 0.000 0.220 238 D C 1.650 177.883 176.300 -0.112 0.000 1.150 238 D CA 0.418 54.359 54.000 -0.098 0.000 0.831 238 D CB -0.239 40.517 40.800 -0.074 0.000 0.981 238 D HN 1.552 nan 8.370 nan 0.000 0.500 239 G N -0.033 108.666 108.800 -0.167 0.000 2.194 239 G HA2 -0.261 3.698 3.960 -0.002 0.000 0.236 239 G HA3 -0.261 3.698 3.960 -0.002 0.000 0.236 239 G C 0.527 175.305 174.900 -0.203 0.000 0.987 239 G CA 0.431 45.444 45.100 -0.145 0.000 0.635 239 G HN 0.818 nan 8.290 nan 0.000 0.520 240 T N -1.551 112.825 114.554 -0.297 0.000 2.910 240 T HA 0.816 5.165 4.350 -0.002 0.000 0.279 240 T C -0.120 174.119 174.700 -0.768 0.000 0.989 240 T CA -0.755 61.173 62.100 -0.286 0.000 0.968 240 T CB 2.094 70.903 68.868 -0.099 0.000 1.135 240 T HN 0.412 nan 8.240 nan 0.000 0.562 241 F N -0.351 119.337 119.950 -0.437 0.000 2.598 241 F HA 0.632 5.159 4.527 -0.001 0.000 0.327 241 F C 0.372 175.601 175.800 -0.953 0.000 1.057 241 F CA -0.984 56.614 58.000 -0.671 0.000 0.957 241 F CB 2.331 40.907 39.000 -0.706 0.000 1.278 241 F HN 0.565 nan 8.300 nan 0.000 0.484 242 Q N 0.988 120.644 119.800 -0.240 0.000 2.421 242 Q HA 0.625 4.964 4.340 -0.002 0.000 0.280 242 Q C -1.436 174.775 176.000 0.351 0.000 1.085 242 Q CA -1.281 54.596 55.803 0.123 0.000 0.807 242 Q CB 3.804 32.669 28.738 0.212 0.000 1.405 242 Q HN 0.532 nan 8.270 nan 0.000 0.419 243 K N 1.402 122.099 120.400 0.495 0.000 2.568 243 K HA 0.518 4.837 4.320 -0.002 0.000 0.273 243 K C -1.962 174.756 176.600 0.197 0.000 0.951 243 K CA -0.624 55.805 56.287 0.237 0.000 0.854 243 K CB 1.962 34.607 32.500 0.242 0.000 1.424 243 K HN 0.743 nan 8.250 nan 0.000 0.427 244 W N 0.876 122.121 121.300 -0.093 0.000 3.083 244 W HA 0.816 5.474 4.660 -0.004 0.000 0.333 244 W C -1.874 174.537 176.519 -0.179 0.000 1.217 244 W CA -1.095 56.078 57.345 -0.288 0.000 1.170 244 W CB 1.309 30.259 29.460 -0.849 0.000 1.437 244 W HN 0.674 nan 8.180 nan 0.000 0.557 245 A N 1.403 124.418 122.820 0.324 0.000 2.393 245 A HA 0.906 5.225 4.320 -0.002 0.000 0.306 245 A C -1.291 176.712 177.584 0.698 0.000 1.050 245 A CA -0.522 51.762 52.037 0.412 0.000 0.724 245 A CB 1.406 20.527 19.000 0.202 0.000 1.248 245 A HN 1.284 nan 8.150 nan 0.000 0.424 246 A N 0.747 123.946 122.820 0.632 0.000 2.469 246 A HA 0.881 5.200 4.320 -0.002 0.000 0.299 246 A C -1.133 176.390 177.584 -0.102 0.000 1.098 246 A CA -0.616 51.598 52.037 0.295 0.000 0.737 246 A CB 1.696 20.726 19.000 0.049 0.000 1.312 246 A HN 2.107 nan 8.150 nan 0.000 0.414 247 V N 1.245 120.821 119.914 -0.563 0.000 2.925 247 V HA 0.622 4.741 4.120 -0.002 0.000 0.311 247 V C -1.173 174.571 176.094 -0.584 0.000 1.104 247 V CA -0.491 61.386 62.300 -0.705 0.000 0.954 247 V CB 2.192 33.261 31.823 -1.255 0.000 1.022 247 V HN 0.855 nan 8.190 nan 0.000 0.427 248 V N 6.591 126.249 119.914 -0.428 0.000 2.407 248 V HA 0.636 4.755 4.120 -0.002 0.000 0.278 248 V C 0.002 175.838 176.094 -0.431 0.000 1.037 248 V CA 0.013 62.085 62.300 -0.380 0.000 0.900 248 V CB 1.412 33.086 31.823 -0.247 0.000 0.983 248 V HN 0.946 nan 8.190 nan 0.000 0.459 249 V N 3.531 123.164 119.914 -0.469 0.000 2.962 249 V HA 0.756 4.875 4.120 -0.002 0.000 0.313 249 V C -2.918 173.040 176.094 -0.226 0.000 1.099 249 V CA -3.004 59.024 62.300 -0.454 0.000 0.971 249 V CB 2.192 33.523 31.823 -0.820 0.000 1.028 249 V HN 0.641 nan 8.190 nan 0.000 0.430 250 P HA 0.255 nan 4.420 nan 0.000 0.271 250 P C -0.059 177.243 177.300 0.003 0.000 1.226 250 P CA 0.391 63.487 63.100 -0.007 0.000 0.765 250 P CB 0.555 32.290 31.700 0.060 0.000 0.835 251 S N 2.549 118.254 115.700 0.009 0.000 2.552 251 S HA 0.292 4.761 4.470 -0.002 0.000 0.289 251 S C 1.636 176.281 174.600 0.075 0.000 1.304 251 S CA 1.252 59.480 58.200 0.046 0.000 1.063 251 S CB -0.419 62.815 63.200 0.057 0.000 0.848 251 S HN 0.895 nan 8.310 nan 0.000 0.499 252 G N 2.394 111.248 108.800 0.090 0.000 2.234 252 G HA2 -0.201 3.758 3.960 -0.002 0.000 0.235 252 G HA3 -0.201 3.758 3.960 -0.002 0.000 0.235 252 G C 0.464 175.433 174.900 0.116 0.000 0.997 252 G CA -0.076 45.082 45.100 0.096 0.000 0.623 252 G HN 0.597 nan 8.290 nan 0.000 0.514 253 Q N 0.145 120.024 119.800 0.132 0.000 2.220 253 Q HA 0.308 4.647 4.340 -0.002 0.000 0.205 253 Q C 1.663 177.835 176.000 0.287 0.000 0.865 253 Q CA 0.489 56.405 55.803 0.188 0.000 0.960 253 Q CB 0.555 29.417 28.738 0.207 0.000 1.097 253 Q HN 0.644 nan 8.270 nan 0.000 0.493 254 E N 0.709 121.050 120.200 0.236 0.000 2.160 254 E HA -0.173 4.176 4.350 -0.002 0.000 0.195 254 E C 1.556 178.396 176.600 0.399 0.000 0.991 254 E CA 0.976 57.547 56.400 0.285 0.000 0.810 254 E CB 0.161 30.021 29.700 0.266 0.000 0.742 254 E HN 0.201 nan 8.360 nan 0.000 0.466 255 Q N -0.033 119.948 119.800 0.301 0.000 2.436 255 Q HA -0.003 4.336 4.340 -0.002 0.000 0.209 255 Q C 1.642 177.757 176.000 0.191 0.000 0.965 255 Q CA 0.618 56.565 55.803 0.240 0.000 0.910 255 Q CB 0.036 28.870 28.738 0.161 0.000 0.980 255 Q HN 0.345 nan 8.270 nan 0.000 0.491 256 R N -0.567 120.032 120.500 0.166 0.000 2.235 256 R HA -0.043 4.296 4.340 -0.002 0.000 0.213 256 R C 0.017 176.237 176.300 -0.133 0.000 1.059 256 R CA 0.499 56.568 56.100 -0.051 0.000 0.997 256 R CB 0.104 30.247 30.300 -0.261 0.000 0.884 256 R HN 0.168 nan 8.270 nan 0.000 0.462 257 Y N 0.597 121.005 120.300 0.180 0.000 2.330 257 Y HA 0.197 4.747 4.550 -0.001 0.000 0.336 257 Y C 0.475 176.609 175.900 0.390 0.000 1.036 257 Y CA -0.711 57.556 58.100 0.279 0.000 1.125 257 Y CB 1.745 40.311 38.460 0.177 0.000 1.194 257 Y HN -0.118 nan 8.280 nan 0.000 0.469 258 T N -0.512 114.353 114.554 0.520 0.000 2.861 258 T HA 0.462 4.811 4.350 -0.002 0.000 0.287 258 T C -0.886 173.837 174.700 0.038 0.000 1.003 258 T CA -0.858 61.382 62.100 0.233 0.000 0.977 258 T CB 1.136 70.041 68.868 0.060 0.000 0.996 258 T HN 0.765 nan 8.240 nan 0.000 0.448 259 c N 4.495 122.839 118.600 -0.427 0.000 2.319 259 c HA 0.587 5.156 4.570 -0.002 0.000 0.335 259 c C -0.334 173.388 174.090 -0.613 0.000 1.274 259 c CA -0.378 55.482 56.329 -0.782 0.000 1.806 259 c CB -0.795 41.106 42.510 -1.015 0.000 2.329 259 c HN 0.996 nan 8.230 nan 0.000 0.524 260 H N 4.373 123.280 119.070 -0.272 0.000 2.505 260 H HA 0.513 5.069 4.556 -0.001 0.000 0.338 260 H C -0.850 174.388 175.328 -0.149 0.000 1.057 260 H CA -0.372 55.588 56.048 -0.147 0.000 1.202 260 H CB 1.799 31.507 29.762 -0.089 0.000 1.466 260 H HN 0.500 nan 8.280 nan 0.000 0.499 261 V N 4.272 124.165 119.914 -0.036 0.000 2.409 261 V HA 0.204 4.323 4.120 -0.002 0.000 0.291 261 V C -0.273 175.805 176.094 -0.027 0.000 1.020 261 V CA -0.748 61.515 62.300 -0.063 0.000 0.848 261 V CB 1.793 33.565 31.823 -0.086 0.000 0.990 261 V HN 0.728 nan 8.190 nan 0.000 0.430 262 Q N 4.097 123.876 119.800 -0.035 0.000 2.333 262 Q HA 0.634 4.973 4.340 -0.002 0.000 0.267 262 Q C -0.980 175.023 176.000 0.005 0.000 1.012 262 Q CA -0.578 55.216 55.803 -0.015 0.000 0.824 262 Q CB 2.570 31.290 28.738 -0.030 0.000 1.290 262 Q HN 0.808 nan 8.270 nan 0.000 0.449 263 H N 1.082 120.096 119.070 -0.094 0.000 3.079 263 H HA 0.045 4.600 4.556 -0.001 0.000 0.356 263 H C -0.206 175.094 175.328 -0.046 0.000 1.221 263 H CA -0.237 55.750 56.048 -0.101 0.000 1.185 263 H CB 2.065 31.743 29.762 -0.139 0.000 1.882 263 H HN 0.903 nan 8.280 nan 0.000 0.543 264 E N 2.256 122.155 120.200 -0.502 0.000 2.209 264 E HA -0.107 4.242 4.350 -0.002 0.000 0.196 264 E C 1.406 178.013 176.600 0.010 0.000 0.993 264 E CA 1.394 57.657 56.400 -0.229 0.000 0.819 264 E CB -0.201 29.328 29.700 -0.285 0.000 0.745 264 E HN 0.748 nan 8.360 nan 0.000 0.477 265 G N 0.218 109.187 108.800 0.282 0.000 2.920 265 G HA2 0.060 4.019 3.960 -0.002 0.000 0.208 265 G HA3 0.060 4.019 3.960 -0.002 0.000 0.208 265 G C 0.386 175.404 174.900 0.197 0.000 1.159 265 G CA -0.172 45.117 45.100 0.315 0.000 0.784 265 G HN 0.053 nan 8.290 nan 0.000 0.535 266 L N 0.624 121.943 121.223 0.161 0.000 2.298 266 L HA 0.316 4.655 4.340 -0.002 0.000 0.284 266 L C -1.396 175.509 176.870 0.057 0.000 1.013 266 L CA -1.900 52.996 54.840 0.092 0.000 0.824 266 L CB 2.259 44.364 42.059 0.077 0.000 1.221 266 L HN -0.118 nan 8.230 nan 0.000 0.418 267 P HA -0.129 nan 4.420 nan 0.000 0.215 267 P C -0.379 176.936 177.300 0.025 0.000 1.157 267 P CA 1.458 64.577 63.100 0.032 0.000 0.874 267 P CB 0.238 31.957 31.700 0.031 0.000 0.790 268 K N -1.336 119.080 120.400 0.026 0.000 2.318 268 K HA 0.449 4.768 4.320 -0.002 0.000 0.249 268 K C -2.687 173.928 176.600 0.026 0.000 0.942 268 K CA -2.472 53.828 56.287 0.023 0.000 0.808 268 K CB 1.200 33.713 32.500 0.022 0.000 1.189 268 K HN -0.203 nan 8.250 nan 0.000 0.428 269 P HA 0.019 nan 4.420 nan 0.000 0.267 269 P C -0.762 176.553 177.300 0.025 0.000 1.200 269 P CA -0.000 63.117 63.100 0.028 0.000 0.772 269 P CB 0.463 32.187 31.700 0.041 0.000 0.855 270 L N 1.641 122.868 121.223 0.006 0.000 2.357 270 L HA 0.422 4.761 4.340 -0.002 0.000 0.273 270 L C 0.512 177.343 176.870 -0.065 0.000 1.080 270 L CA -0.180 54.650 54.840 -0.017 0.000 0.803 270 L CB 1.038 43.084 42.059 -0.022 0.000 1.174 270 L HN 0.292 nan 8.230 nan 0.000 0.443 271 T N 3.229 117.726 114.554 -0.095 0.000 2.812 271 T HA 0.645 4.994 4.350 -0.002 0.000 0.282 271 T C -0.556 174.048 174.700 -0.161 0.000 0.990 271 T CA -0.445 61.517 62.100 -0.231 0.000 0.960 271 T CB 1.492 70.252 68.868 -0.181 0.000 0.948 271 T HN 0.124 nan 8.240 nan 0.000 0.438 272 L N 2.754 123.856 121.223 -0.201 0.000 2.342 272 L HA 0.721 5.060 4.340 -0.002 0.000 0.271 272 L C 0.114 176.983 176.870 -0.003 0.000 1.008 272 L CA -0.636 54.162 54.840 -0.070 0.000 0.818 272 L CB 1.862 43.895 42.059 -0.043 0.000 1.296 272 L HN 0.442 nan 8.230 nan 0.000 0.427 273 R N 1.330 121.885 120.500 0.092 0.000 2.725 273 R HA 0.262 4.601 4.340 -0.002 0.000 0.277 273 R C -1.358 175.099 176.300 0.262 0.000 0.987 273 R CA -0.715 55.501 56.100 0.194 0.000 0.901 273 R CB 1.684 32.064 30.300 0.133 0.000 1.207 273 R HN 0.781 nan 8.270 nan 0.000 0.463 274 W N 3.733 125.124 121.300 0.153 0.000 2.223 274 W HA 0.090 4.749 4.660 -0.003 0.000 0.334 274 W C -0.101 176.461 176.519 0.072 0.000 1.334 274 W CA 0.588 58.008 57.345 0.125 0.000 1.246 274 W CB 0.417 29.960 29.460 0.138 0.000 1.184 274 W HN 0.853 nan 8.180 nan 0.000 0.563 275 E N 0.000 119.680 120.200 -0.867 0.000 2.725 275 E HA 0.000 4.349 4.350 -0.002 0.000 0.291 275 E CA 0.000 55.917 56.400 -0.806 0.000 0.976 275 E CB 0.000 29.341 29.700 -0.599 0.000 0.812 275 E HN 0.000 nan 8.360 nan 0.000 0.440