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 2ia5_1_K DATA FIRST_RESID 1 DATA SEQUENCE MKKIILTIGC PGSGKSTWAR EFIAKNPGFY NINRDDYRQS IMAHEERDEY DATA SEQUENCE KYTKKKEGIV TGMQFDTAKS ILYGGDSVKG VIISDTNLNP ERRLAWETFA DATA SEQUENCE KEYGWKVEHK VFDVPWTELV KRNSKRGTKA VPIDVLRSMY KSMREYLGLP DATA SEQUENCE VYNGTPGKPK AVIFDVDGTL AKMNXXXXXX XXKCDTDVIN PMVVELSKMY DATA SEQUENCE ALMGYQIVVV SGRESXXXXX PTKYYRMTRK WVEDIAGVPL VMQCQREQGD DATA SEQUENCE TRKDDVVKEE IFWKHIAPHF DVKLAIDDRT QVVEMWRRIG VECWQVASGD DATA SEQUENCE F 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.382 176.300 0.137 0.000 1.140 1 M CA 0.000 55.372 55.300 0.119 0.000 0.988 1 M CB 0.000 32.651 32.600 0.085 0.000 1.302 2 K N 3.343 123.849 120.400 0.176 0.000 2.326 2 K HA 0.419 4.746 4.320 0.011 0.000 0.275 2 K C -0.698 175.979 176.600 0.129 0.000 1.018 2 K CA 0.087 56.427 56.287 0.087 0.000 0.962 2 K CB 0.936 33.425 32.500 -0.018 0.000 0.953 2 K HN 0.200 nan 8.250 nan 0.000 0.475 3 K N 2.046 122.503 120.400 0.094 0.000 2.118 3 K HA 0.438 4.765 4.320 0.011 0.000 0.254 3 K C -0.227 176.465 176.600 0.153 0.000 0.961 3 K CA -0.532 55.871 56.287 0.193 0.000 0.876 3 K CB 1.208 33.904 32.500 0.327 0.000 1.077 3 K HN 0.405 nan 8.250 nan 0.000 0.440 4 I N 4.054 124.737 120.570 0.187 0.000 2.537 4 I HA 0.248 4.425 4.170 0.011 0.000 0.276 4 I C -0.671 175.515 176.117 0.115 0.000 1.063 4 I CA -0.477 60.907 61.300 0.139 0.000 1.144 4 I CB 0.790 38.946 38.000 0.260 0.000 1.252 4 I HN 0.406 nan 8.210 nan 0.000 0.480 5 I N 6.470 127.094 120.570 0.090 0.000 2.352 5 I HA 0.261 4.438 4.170 0.011 0.000 0.290 5 I C -0.180 175.904 176.117 -0.056 0.000 1.036 5 I CA -0.266 61.068 61.300 0.056 0.000 1.336 5 I CB 0.687 38.734 38.000 0.079 0.000 1.407 5 I HN 0.296 nan 8.210 nan 0.000 0.497 6 L N 6.417 127.595 121.223 -0.075 0.000 2.282 6 L HA 0.381 4.728 4.340 0.011 0.000 0.288 6 L C 0.426 177.164 176.870 -0.220 0.000 1.033 6 L CA -0.669 54.041 54.840 -0.218 0.000 0.807 6 L CB 1.565 43.461 42.059 -0.271 0.000 1.209 6 L HN 0.607 nan 8.230 nan 0.000 0.423 7 T N 0.724 115.176 114.554 -0.169 0.000 2.780 7 T HA 0.616 4.973 4.350 0.011 0.000 0.294 7 T C -0.351 174.255 174.700 -0.156 0.000 0.949 7 T CA -0.507 61.548 62.100 -0.075 0.000 1.074 7 T CB 0.978 69.873 68.868 0.044 0.000 0.910 7 T HN 0.227 nan 8.240 nan 0.000 0.501 8 I N 3.063 123.530 120.570 -0.171 0.000 2.355 8 I HA 0.734 4.910 4.170 0.011 0.000 0.288 8 I C 0.645 176.712 176.117 -0.083 0.000 0.999 8 I CA 0.199 61.322 61.300 -0.295 0.000 1.163 8 I CB 1.460 39.031 38.000 -0.716 0.000 1.316 8 I HN 1.145 nan 8.210 nan 0.000 0.454 9 G N 4.103 112.854 108.800 -0.081 0.000 2.404 9 G HA2 0.294 4.261 3.960 0.011 0.000 0.298 9 G HA3 0.294 4.261 3.960 0.011 0.000 0.298 9 G C -1.205 173.679 174.900 -0.027 0.000 1.577 9 G CA -0.762 44.335 45.100 -0.004 0.000 0.847 9 G HN 0.587 nan 8.290 nan 0.000 0.598 10 C N 1.911 121.232 119.300 0.034 0.000 2.700 10 C HA 0.461 4.928 4.460 0.011 0.000 0.397 10 C C -1.468 173.518 174.990 -0.007 0.000 1.301 10 C CA -0.624 58.425 59.018 0.053 0.000 2.219 10 C CB 0.568 28.399 27.740 0.152 0.000 2.699 10 C HN 0.586 nan 8.230 nan 0.000 0.669 11 P HA 0.217 nan 4.420 nan 0.000 0.266 11 P C 0.549 177.813 177.300 -0.059 0.000 1.215 11 P CA 1.428 64.503 63.100 -0.043 0.000 0.763 11 P CB 0.211 31.900 31.700 -0.019 0.000 0.806 12 G N 3.047 111.794 108.800 -0.088 0.000 2.184 12 G HA2 -0.250 3.716 3.960 0.011 0.000 0.206 12 G HA3 -0.250 3.716 3.960 0.011 0.000 0.206 12 G C 0.857 175.701 174.900 -0.092 0.000 0.995 12 G CA 0.276 45.322 45.100 -0.091 0.000 0.651 12 G HN 0.567 nan 8.290 nan 0.000 0.511 13 S N -0.153 115.481 115.700 -0.111 0.000 2.562 13 S HA 0.430 4.907 4.470 0.011 0.000 0.221 13 S C 1.987 176.478 174.600 -0.181 0.000 0.975 13 S CA 1.309 59.456 58.200 -0.089 0.000 0.918 13 S CB 0.352 63.537 63.200 -0.024 0.000 0.772 13 S HN 2.315 nan 8.310 nan 0.000 0.531 14 G N 1.434 110.066 108.800 -0.280 0.000 2.134 14 G HA2 -0.234 3.733 3.960 0.011 0.000 0.209 14 G HA3 -0.234 3.733 3.960 0.011 0.000 0.209 14 G C 0.652 175.195 174.900 -0.594 0.000 0.993 14 G CA 0.213 45.136 45.100 -0.295 0.000 0.669 14 G HN 0.507 nan 8.290 nan 0.000 0.519 15 K N 0.460 120.359 120.400 -0.835 0.000 2.002 15 K HA -0.011 4.316 4.320 0.011 0.000 0.209 15 K C 2.581 179.037 176.600 -0.241 0.000 1.048 15 K CA 1.680 57.472 56.287 -0.825 0.000 0.930 15 K CB -0.284 31.870 32.500 -0.577 0.000 0.714 15 K HN 0.267 nan 8.250 nan 0.000 0.438 16 S N 0.541 116.134 115.700 -0.179 0.000 2.383 16 S HA -0.088 4.389 4.470 0.011 0.000 0.227 16 S C 1.982 176.556 174.600 -0.044 0.000 1.026 16 S CA 1.521 59.668 58.200 -0.088 0.000 0.981 16 S CB -0.256 62.886 63.200 -0.096 0.000 0.818 16 S HN 0.351 nan 8.310 nan 0.000 0.472 17 T N 0.299 114.831 114.554 -0.036 0.000 2.821 17 T HA -0.123 4.234 4.350 0.011 0.000 0.267 17 T C 1.263 176.008 174.700 0.074 0.000 1.046 17 T CA 1.147 63.252 62.100 0.007 0.000 1.139 17 T CB -0.259 68.616 68.868 0.011 0.000 0.871 17 T HN 0.681 nan 8.240 nan 0.000 0.454 18 W N 2.062 123.338 121.300 -0.040 0.000 2.408 18 W HA 0.158 4.825 4.660 0.011 0.000 0.311 18 W C 2.561 179.108 176.519 0.047 0.000 1.190 18 W CA 0.783 58.160 57.345 0.054 0.000 1.321 18 W CB -0.658 28.922 29.460 0.199 0.000 1.143 18 W HN 0.197 nan 8.180 nan 0.000 0.501 19 A N 0.961 123.768 122.820 -0.021 0.000 1.948 19 A HA -0.258 4.069 4.320 0.011 0.000 0.220 19 A C 2.123 179.568 177.584 -0.232 0.000 1.177 19 A CA 2.140 54.035 52.037 -0.237 0.000 0.636 19 A CB -0.990 17.996 19.000 -0.023 0.000 0.815 19 A HN 0.477 nan 8.150 nan 0.000 0.449 20 R N -0.404 120.008 120.500 -0.145 0.000 2.062 20 R HA -0.105 4.242 4.340 0.011 0.000 0.229 20 R C 1.979 178.188 176.300 -0.151 0.000 1.128 20 R CA 1.612 57.639 56.100 -0.122 0.000 0.960 20 R CB -0.251 30.002 30.300 -0.079 0.000 0.855 20 R HN 0.656 nan 8.270 nan 0.000 0.432 21 E N -0.716 119.387 120.200 -0.161 0.000 2.274 21 E HA -0.169 4.188 4.350 0.011 0.000 0.194 21 E C 1.488 177.951 176.600 -0.230 0.000 0.996 21 E CA 0.750 57.056 56.400 -0.157 0.000 0.840 21 E CB -0.007 29.639 29.700 -0.089 0.000 0.772 21 E HN 0.288 nan 8.360 nan 0.000 0.491 22 F N 0.826 120.425 119.950 -0.584 0.000 2.187 22 F HA -0.008 4.526 4.527 0.011 0.000 0.295 22 F C 1.877 177.399 175.800 -0.463 0.000 1.091 22 F CA 0.891 58.479 58.000 -0.687 0.000 1.308 22 F CB 0.080 38.314 39.000 -1.276 0.000 1.030 22 F HN -0.110 nan 8.300 nan 0.000 0.487 23 I N -0.036 120.358 120.570 -0.293 0.000 2.493 23 I HA -0.246 3.930 4.170 0.011 0.000 0.254 23 I C 2.512 178.484 176.117 -0.241 0.000 1.160 23 I CA 1.028 62.184 61.300 -0.240 0.000 1.445 23 I CB -0.695 37.214 38.000 -0.152 0.000 1.086 23 I HN 0.206 nan 8.210 nan 0.000 0.433 24 A N 0.833 123.520 122.820 -0.221 0.000 1.929 24 A HA -0.149 4.178 4.320 0.011 0.000 0.216 24 A C 2.263 179.733 177.584 -0.191 0.000 1.176 24 A CA 1.352 53.285 52.037 -0.174 0.000 0.628 24 A CB -0.224 18.694 19.000 -0.136 0.000 0.816 24 A HN 0.300 nan 8.150 nan 0.000 0.444 25 K N -0.335 119.913 120.400 -0.253 0.000 2.262 25 K HA 0.087 4.414 4.320 0.011 0.000 0.200 25 K C -0.262 176.155 176.600 -0.305 0.000 1.049 25 K CA 0.411 56.550 56.287 -0.247 0.000 0.979 25 K CB 0.187 32.550 32.500 -0.229 0.000 0.773 25 K HN 0.299 nan 8.250 nan 0.000 0.474 26 N N 2.150 120.577 118.700 -0.456 0.000 2.626 26 N HA 0.237 4.984 4.740 0.011 0.000 0.242 26 N C -2.857 172.556 175.510 -0.163 0.000 1.005 26 N CA -1.290 51.522 53.050 -0.396 0.000 0.905 26 N CB 1.676 39.649 38.487 -0.856 0.000 1.128 26 N HN -0.103 nan 8.380 nan 0.000 0.512 27 P HA 0.156 nan 4.420 nan 0.000 0.271 27 P C 0.943 178.192 177.300 -0.085 0.000 1.218 27 P CA 0.461 63.498 63.100 -0.105 0.000 0.780 27 P CB 0.781 32.425 31.700 -0.093 0.000 0.901 28 G N 0.308 109.000 108.800 -0.181 0.000 2.195 28 G HA2 -0.211 3.756 3.960 0.011 0.000 0.224 28 G HA3 -0.211 3.756 3.960 0.011 0.000 0.224 28 G C -0.176 174.528 174.900 -0.327 0.000 0.990 28 G CA -0.601 44.376 45.100 -0.205 0.000 0.639 28 G HN 0.383 nan 8.290 nan 0.000 0.514 29 F N 0.513 120.293 119.950 -0.284 0.000 2.404 29 F HA 0.773 5.307 4.527 0.012 0.000 0.339 29 F C 0.333 175.902 175.800 -0.385 0.000 1.105 29 F CA -0.764 57.139 58.000 -0.162 0.000 1.087 29 F CB 1.112 40.084 39.000 -0.047 0.000 1.143 29 F HN 0.042 nan 8.300 nan 0.000 0.491 30 Y N 1.112 121.501 120.300 0.149 0.000 2.536 30 Y HA 0.287 4.844 4.550 0.011 0.000 0.347 30 Y C -0.084 175.850 175.900 0.058 0.000 1.000 30 Y CA -1.199 56.941 58.100 0.067 0.000 1.051 30 Y CB 1.541 40.011 38.460 0.016 0.000 1.259 30 Y HN 0.485 nan 8.280 nan 0.000 0.468 31 N N 2.111 120.911 118.700 0.166 0.000 2.430 31 N HA 0.563 5.310 4.740 0.011 0.000 0.292 31 N C -1.659 173.873 175.510 0.037 0.000 1.051 31 N CA -0.281 52.804 53.050 0.059 0.000 0.917 31 N CB 0.844 39.332 38.487 0.002 0.000 1.164 31 N HN 0.644 nan 8.380 nan 0.000 0.484 32 I N 2.745 123.285 120.570 -0.050 0.000 2.468 32 I HA 0.247 4.424 4.170 0.011 0.000 0.284 32 I C -0.541 175.408 176.117 -0.279 0.000 1.038 32 I CA -0.640 60.599 61.300 -0.100 0.000 1.083 32 I CB 1.640 39.627 38.000 -0.022 0.000 1.223 32 I HN 0.462 nan 8.210 nan 0.000 0.443 33 N N 5.600 123.984 118.700 -0.527 0.000 2.238 33 N HA 0.409 5.156 4.740 0.011 0.000 0.302 33 N C 0.427 175.522 175.510 -0.691 0.000 1.072 33 N CA -0.567 52.191 53.050 -0.487 0.000 0.792 33 N CB 2.518 40.799 38.487 -0.344 0.000 1.425 33 N HN 0.551 nan 8.380 nan 0.000 0.478 34 R N 1.247 121.523 120.500 -0.373 0.000 2.062 34 R HA -0.043 4.304 4.340 0.011 0.000 0.229 34 R C 0.742 176.894 176.300 -0.246 0.000 1.128 34 R CA 1.293 57.242 56.100 -0.250 0.000 0.960 34 R CB 0.041 30.281 30.300 -0.101 0.000 0.855 34 R HN 0.635 nan 8.270 nan 0.000 0.432 35 D N 0.623 120.890 120.400 -0.221 0.000 2.149 35 D HA -0.153 4.494 4.640 0.011 0.000 0.198 35 D C 1.256 177.438 176.300 -0.197 0.000 0.990 35 D CA 1.228 55.106 54.000 -0.203 0.000 0.839 35 D CB -0.148 40.567 40.800 -0.141 0.000 0.948 35 D HN 0.193 nan 8.370 nan 0.000 0.460 36 D N -0.233 120.034 120.400 -0.222 0.000 2.144 36 D HA -0.133 4.514 4.640 0.011 0.000 0.200 36 D C 1.951 178.246 176.300 -0.009 0.000 0.978 36 D CA 0.746 54.659 54.000 -0.145 0.000 0.833 36 D CB -0.283 40.400 40.800 -0.195 0.000 0.961 36 D HN 0.308 nan 8.370 nan 0.000 0.470 37 Y N 0.953 121.191 120.300 -0.104 0.000 2.286 37 Y HA 0.091 4.648 4.550 0.012 0.000 0.293 37 Y C 2.385 178.193 175.900 -0.155 0.000 1.124 37 Y CA 0.254 58.294 58.100 -0.101 0.000 1.178 37 Y CB -0.549 37.867 38.460 -0.073 0.000 1.010 37 Y HN -0.074 nan 8.280 nan 0.000 0.536 38 R N 0.006 120.439 120.500 -0.112 0.000 2.073 38 R HA -0.209 4.138 4.340 0.011 0.000 0.234 38 R C 2.274 178.376 176.300 -0.331 0.000 1.134 38 R CA 1.691 57.546 56.100 -0.409 0.000 0.952 38 R CB -0.380 29.406 30.300 -0.856 0.000 0.850 38 R HN 0.385 nan 8.270 nan 0.000 0.433 39 Q N -0.102 119.573 119.800 -0.209 0.000 2.119 39 Q HA -0.115 4.232 4.340 0.011 0.000 0.201 39 Q C 2.086 178.051 176.000 -0.059 0.000 0.972 39 Q CA 1.458 57.214 55.803 -0.077 0.000 0.847 39 Q CB 0.082 28.799 28.738 -0.034 0.000 0.903 39 Q HN 0.180 nan 8.270 nan 0.000 0.433 40 S N 0.474 116.155 115.700 -0.033 0.000 2.371 40 S HA -0.115 4.362 4.470 0.011 0.000 0.224 40 S C 1.900 176.473 174.600 -0.044 0.000 1.029 40 S CA 1.140 59.332 58.200 -0.013 0.000 0.978 40 S CB -0.365 62.860 63.200 0.041 0.000 0.833 40 S HN 0.564 nan 8.310 nan 0.000 0.466 41 I N -1.708 118.832 120.570 -0.050 0.000 2.830 41 I HA 0.081 4.258 4.170 0.011 0.000 0.263 41 I C 1.742 177.808 176.117 -0.084 0.000 1.230 41 I CA 1.047 62.315 61.300 -0.053 0.000 1.480 41 I CB -0.195 37.789 38.000 -0.026 0.000 1.095 41 I HN 0.234 nan 8.210 nan 0.000 0.455 42 M N 1.028 120.531 119.600 -0.162 0.000 2.337 42 M HA 0.356 4.843 4.480 0.011 0.000 0.256 42 M C 1.471 177.550 176.300 -0.367 0.000 1.075 42 M CA 0.628 55.732 55.300 -0.327 0.000 1.024 42 M CB 0.174 32.425 32.600 -0.582 0.000 1.429 42 M HN 0.443 nan 8.290 nan 0.000 0.497 43 A N 0.746 123.447 122.820 -0.198 0.000 2.860 43 A HA -0.192 4.135 4.320 0.011 0.000 0.267 43 A C -0.087 177.491 177.584 -0.009 0.000 1.421 43 A CA 0.773 52.762 52.037 -0.081 0.000 0.831 43 A CB -2.546 16.427 19.000 -0.045 0.000 1.041 43 A HN 0.586 nan 8.150 nan 0.000 0.623 44 H N -0.140 118.945 119.070 0.025 0.000 2.897 44 H HA 0.205 4.768 4.556 0.011 0.000 0.347 44 H C 1.330 176.667 175.328 0.014 0.000 1.068 44 H CA 0.643 56.707 56.048 0.027 0.000 1.426 44 H CB 0.645 30.432 29.762 0.041 0.000 1.410 44 H HN 0.676 nan 8.280 nan 0.000 0.597 45 E N 1.319 121.614 120.200 0.158 0.000 2.076 45 E HA -0.058 4.299 4.350 0.011 0.000 0.190 45 E C -0.376 176.254 176.600 0.051 0.000 0.979 45 E CA 0.839 57.284 56.400 0.074 0.000 0.807 45 E CB 0.498 30.228 29.700 0.049 0.000 0.761 45 E HN 0.601 nan 8.360 nan 0.000 0.454 46 E N -1.072 119.152 120.200 0.041 0.000 2.314 46 E HA 0.242 4.599 4.350 0.011 0.000 0.272 46 E C -0.279 176.329 176.600 0.012 0.000 0.884 46 E CA -0.466 55.944 56.400 0.016 0.000 0.753 46 E CB 1.566 31.264 29.700 -0.003 0.000 1.213 46 E HN -0.091 nan 8.360 nan 0.000 0.432 47 R N 1.346 121.857 120.500 0.018 0.000 2.174 47 R HA -0.261 4.085 4.340 0.011 0.000 0.253 47 R C 1.190 177.520 176.300 0.050 0.000 1.165 47 R CA 2.061 58.179 56.100 0.029 0.000 0.984 47 R CB 0.026 30.331 30.300 0.009 0.000 0.873 47 R HN 0.591 nan 8.270 nan 0.000 0.456 48 D N 0.231 120.642 120.400 0.018 0.000 2.178 48 D HA -0.158 4.489 4.640 0.011 0.000 0.201 48 D C 1.099 177.396 176.300 -0.005 0.000 0.980 48 D CA 1.283 55.295 54.000 0.021 0.000 0.842 48 D CB 0.084 40.884 40.800 -0.001 0.000 0.948 48 D HN 0.296 nan 8.370 nan 0.000 0.472 49 E N -1.122 119.005 120.200 -0.122 0.000 2.472 49 E HA -0.091 4.266 4.350 0.011 0.000 0.200 49 E C -0.110 176.385 176.600 -0.175 0.000 1.046 49 E CA 0.094 56.323 56.400 -0.284 0.000 0.871 49 E CB -0.207 29.090 29.700 -0.671 0.000 0.806 49 E HN 0.418 nan 8.360 nan 0.000 0.533 50 Y N 2.458 122.707 120.300 -0.085 0.000 2.425 50 Y HA 0.032 4.589 4.550 0.011 0.000 0.331 50 Y C -0.009 175.959 175.900 0.113 0.000 1.157 50 Y CA -0.566 57.587 58.100 0.089 0.000 1.372 50 Y CB 0.415 38.922 38.460 0.078 0.000 1.253 50 Y HN -0.198 nan 8.280 nan 0.000 0.536 51 K N 5.175 125.291 120.400 -0.473 0.000 2.426 51 K HA 0.348 4.675 4.320 0.011 0.000 0.254 51 K C -1.825 174.403 176.600 -0.621 0.000 0.936 51 K CA -0.912 55.185 56.287 -0.317 0.000 0.801 51 K CB 1.387 33.811 32.500 -0.127 0.000 1.139 51 K HN 0.397 nan 8.250 nan 0.000 0.424 52 Y N 1.338 121.364 120.300 -0.456 0.000 2.411 52 Y HA 0.212 4.769 4.550 0.011 0.000 0.333 52 Y C 0.370 176.176 175.900 -0.157 0.000 1.186 52 Y CA 0.428 58.355 58.100 -0.288 0.000 1.381 52 Y CB 1.483 39.903 38.460 -0.065 0.000 1.273 52 Y HN 0.625 nan 8.280 nan 0.000 0.546 53 T N 2.658 117.236 114.554 0.040 0.000 2.894 53 T HA 0.178 4.535 4.350 0.011 0.000 0.309 53 T C 0.586 175.334 174.700 0.080 0.000 1.208 53 T CA -1.162 60.964 62.100 0.043 0.000 1.016 53 T CB 2.092 70.961 68.868 0.001 0.000 1.192 53 T HN 0.435 nan 8.240 nan 0.000 0.491 54 K N 0.966 121.410 120.400 0.074 0.000 2.362 54 K HA 0.012 4.339 4.320 0.011 0.000 0.200 54 K C 1.823 178.463 176.600 0.066 0.000 1.046 54 K CA 1.006 57.340 56.287 0.078 0.000 0.952 54 K CB 0.083 32.620 32.500 0.062 0.000 0.753 54 K HN 0.478 nan 8.250 nan 0.000 0.466 55 K N 0.862 121.293 120.400 0.052 0.000 2.021 55 K HA -0.086 4.240 4.320 0.011 0.000 0.205 55 K C 1.872 178.504 176.600 0.054 0.000 1.047 55 K CA 1.140 57.454 56.287 0.044 0.000 0.943 55 K CB 0.162 32.680 32.500 0.031 0.000 0.725 55 K HN -0.039 nan 8.250 nan 0.000 0.439 56 K N 0.500 120.936 120.400 0.060 0.000 2.026 56 K HA -0.112 4.215 4.320 0.011 0.000 0.208 56 K C 1.923 178.588 176.600 0.109 0.000 1.048 56 K CA 1.264 57.604 56.287 0.088 0.000 0.929 56 K CB 0.019 32.586 32.500 0.110 0.000 0.713 56 K HN 0.121 nan 8.250 nan 0.000 0.439 57 E N 0.092 120.363 120.200 0.118 0.000 2.265 57 E HA -0.111 4.245 4.350 0.011 0.000 0.196 57 E C 2.065 178.733 176.600 0.114 0.000 0.996 57 E CA 1.009 57.486 56.400 0.128 0.000 0.832 57 E CB -0.130 29.669 29.700 0.165 0.000 0.756 57 E HN 0.481 nan 8.360 nan 0.000 0.491 58 G N 0.956 109.812 108.800 0.093 0.000 2.408 58 G HA2 -0.150 3.816 3.960 0.011 0.000 0.215 58 G HA3 -0.150 3.816 3.960 0.011 0.000 0.215 58 G C 1.725 176.670 174.900 0.074 0.000 1.156 58 G CA 0.135 45.283 45.100 0.079 0.000 0.793 58 G HN 0.176 nan 8.290 nan 0.000 0.535 59 I N 0.577 121.186 120.570 0.065 0.000 2.315 59 I HA -0.126 4.051 4.170 0.011 0.000 0.248 59 I C 2.684 178.836 176.117 0.058 0.000 1.117 59 I CA 0.412 61.740 61.300 0.047 0.000 1.404 59 I CB -0.106 37.914 38.000 0.033 0.000 1.071 59 I HN 0.005 nan 8.210 nan 0.000 0.419 60 V N 0.489 120.455 119.914 0.087 0.000 2.427 60 V HA -0.243 3.883 4.120 0.011 0.000 0.248 60 V C 2.460 178.657 176.094 0.172 0.000 1.051 60 V CA 2.351 64.730 62.300 0.132 0.000 1.048 60 V CB -1.031 30.862 31.823 0.117 0.000 0.666 60 V HN 0.475 nan 8.190 nan 0.000 0.456 61 T N 0.398 115.048 114.554 0.160 0.000 2.821 61 T HA -0.076 4.280 4.350 0.011 0.000 0.267 61 T C 1.974 176.821 174.700 0.245 0.000 1.046 61 T CA 1.395 63.624 62.100 0.214 0.000 1.139 61 T CB -0.592 68.402 68.868 0.210 0.000 0.871 61 T HN 0.595 nan 8.240 nan 0.000 0.454 62 G N 1.381 110.273 108.800 0.153 0.000 2.418 62 G HA2 -0.179 3.788 3.960 0.011 0.000 0.217 62 G HA3 -0.179 3.788 3.960 0.011 0.000 0.217 62 G C 1.564 176.520 174.900 0.094 0.000 1.158 62 G CA 0.636 45.806 45.100 0.117 0.000 0.771 62 G HN 0.400 nan 8.290 nan 0.000 0.545 63 M N -0.010 119.613 119.600 0.039 0.000 2.159 63 M HA -0.081 4.406 4.480 0.011 0.000 0.263 63 M C 2.794 179.113 176.300 0.032 0.000 1.063 63 M CA 1.223 56.474 55.300 -0.083 0.000 1.110 63 M CB -0.273 32.138 32.600 -0.314 0.000 1.374 63 M HN 0.271 nan 8.290 nan 0.000 0.411 64 Q N -0.346 119.562 119.800 0.181 0.000 2.020 64 Q HA -0.149 4.198 4.340 0.011 0.000 0.202 64 Q C 1.943 177.954 176.000 0.017 0.000 0.982 64 Q CA 1.637 57.556 55.803 0.192 0.000 0.838 64 Q CB -0.199 28.595 28.738 0.092 0.000 0.899 64 Q HN 0.451 nan 8.270 nan 0.000 0.423 65 F N 1.153 121.064 119.950 -0.065 0.000 2.206 65 F HA -0.138 4.395 4.527 0.011 0.000 0.298 65 F C 1.990 177.754 175.800 -0.059 0.000 1.090 65 F CA 0.930 58.725 58.000 -0.342 0.000 1.323 65 F CB -0.136 38.512 39.000 -0.587 0.000 1.028 65 F HN 0.041 nan 8.300 nan 0.000 0.492 66 D N -0.618 119.888 120.400 0.176 0.000 2.144 66 D HA -0.107 4.539 4.640 0.011 0.000 0.200 66 D C 2.213 178.585 176.300 0.119 0.000 0.978 66 D CA 1.589 55.677 54.000 0.146 0.000 0.833 66 D CB -0.559 40.289 40.800 0.079 0.000 0.961 66 D HN 0.203 nan 8.370 nan 0.000 0.470 67 T N 0.412 115.020 114.554 0.089 0.000 2.942 67 T HA 0.014 4.371 4.350 0.011 0.000 0.265 67 T C 2.000 176.753 174.700 0.089 0.000 1.062 67 T CA 1.032 63.171 62.100 0.065 0.000 1.139 67 T CB -0.031 68.878 68.868 0.068 0.000 0.883 67 T HN 0.152 nan 8.240 nan 0.000 0.468 68 A N 1.644 124.559 122.820 0.157 0.000 1.898 68 A HA -0.037 4.290 4.320 0.011 0.000 0.216 68 A C 2.238 179.932 177.584 0.184 0.000 1.181 68 A CA 1.562 53.713 52.037 0.189 0.000 0.620 68 A CB -0.424 18.801 19.000 0.374 0.000 0.819 68 A HN 0.409 nan 8.150 nan 0.000 0.442 69 K N -0.187 120.436 120.400 0.373 0.000 2.025 69 K HA -0.093 4.234 4.320 0.011 0.000 0.207 69 K C 2.298 179.066 176.600 0.278 0.000 1.049 69 K CA 1.506 58.025 56.287 0.387 0.000 0.933 69 K CB -0.150 32.578 32.500 0.380 0.000 0.714 69 K HN 0.445 nan 8.250 nan 0.000 0.438 70 S N 1.041 116.837 115.700 0.159 0.000 2.356 70 S HA -0.125 4.352 4.470 0.011 0.000 0.223 70 S C 1.906 176.521 174.600 0.024 0.000 1.032 70 S CA 1.355 59.606 58.200 0.086 0.000 1.005 70 S CB -0.234 62.982 63.200 0.028 0.000 0.867 70 S HN 0.262 nan 8.310 nan 0.000 0.449 71 I N 1.204 121.735 120.570 -0.065 0.000 2.202 71 I HA -0.111 4.066 4.170 0.011 0.000 0.242 71 I C 1.630 177.635 176.117 -0.187 0.000 1.091 71 I CA 1.071 62.248 61.300 -0.206 0.000 1.368 71 I CB -0.353 37.466 38.000 -0.301 0.000 1.058 71 I HN 0.192 nan 8.210 nan 0.000 0.410 72 L N -0.462 120.619 121.223 -0.237 0.000 2.622 72 L HA -0.124 4.223 4.340 0.011 0.000 0.233 72 L C 0.239 177.017 176.870 -0.153 0.000 1.156 72 L CA 0.582 55.185 54.840 -0.395 0.000 0.866 72 L CB -0.313 41.065 42.059 -1.136 0.000 0.980 72 L HN 0.247 nan 8.230 nan 0.000 0.448 73 Y N -0.487 119.819 120.300 0.011 0.000 2.525 73 Y HA 0.405 4.962 4.550 0.011 0.000 0.365 73 Y C 0.964 176.870 175.900 0.010 0.000 0.929 73 Y CA -0.747 57.398 58.100 0.075 0.000 1.196 73 Y CB 1.047 39.561 38.460 0.091 0.000 1.232 73 Y HN -0.088 nan 8.280 nan 0.000 0.613 74 G N -0.352 108.507 108.800 0.099 0.000 4.552 74 G HA2 0.481 4.447 3.960 0.011 0.000 0.281 74 G HA3 0.481 4.447 3.960 0.011 0.000 0.281 74 G C 0.437 175.357 174.900 0.033 0.000 1.037 74 G CA 0.090 45.215 45.100 0.041 0.000 0.806 74 G HN 0.763 nan 8.290 nan 0.000 0.495 75 G N 0.624 109.457 108.800 0.056 0.000 2.627 75 G HA2 -0.192 3.775 3.960 0.011 0.000 0.214 75 G HA3 -0.192 3.775 3.960 0.011 0.000 0.214 75 G C 0.216 175.131 174.900 0.025 0.000 1.331 75 G CA 0.035 45.160 45.100 0.042 0.000 0.891 75 G HN 0.035 nan 8.290 nan 0.000 0.539 76 D N 0.237 120.650 120.400 0.021 0.000 2.347 76 D HA 0.030 4.677 4.640 0.011 0.000 0.215 76 D C 2.665 178.964 176.300 -0.002 0.000 0.976 76 D CA 1.589 55.595 54.000 0.010 0.000 0.884 76 D CB -0.137 40.671 40.800 0.013 0.000 0.915 76 D HN 0.617 nan 8.370 nan 0.000 0.526 77 S N -0.262 115.441 115.700 0.006 0.000 2.383 77 S HA -0.062 4.415 4.470 0.011 0.000 0.227 77 S C 1.200 175.803 174.600 0.004 0.000 1.026 77 S CA 0.103 58.309 58.200 0.010 0.000 0.981 77 S CB -0.386 62.834 63.200 0.033 0.000 0.818 77 S HN -0.024 nan 8.310 nan 0.000 0.472 78 V N 3.188 123.104 119.914 0.003 0.000 2.470 78 V HA 0.225 4.352 4.120 0.011 0.000 0.276 78 V C 0.958 176.960 176.094 -0.153 0.000 1.040 78 V CA -0.136 62.155 62.300 -0.015 0.000 1.008 78 V CB 1.021 32.819 31.823 -0.042 0.000 0.990 78 V HN 0.331 nan 8.190 nan 0.000 0.477 79 K N 3.110 123.306 120.400 -0.340 0.000 2.353 79 K HA 0.387 4.714 4.320 0.011 0.000 0.195 79 K C 0.709 176.857 176.600 -0.752 0.000 1.031 79 K CA 0.670 56.636 56.287 -0.535 0.000 1.079 79 K CB 1.129 33.230 32.500 -0.665 0.000 0.857 79 K HN 0.940 nan 8.250 nan 0.000 0.535 80 G N 0.352 108.746 108.800 -0.677 0.000 2.368 80 G HA2 0.155 4.122 3.960 0.011 0.000 0.302 80 G HA3 0.155 4.122 3.960 0.011 0.000 0.302 80 G C -1.589 173.280 174.900 -0.051 0.000 1.329 80 G CA -0.457 44.426 45.100 -0.363 0.000 0.935 80 G HN 0.007 nan 8.290 nan 0.000 0.590 81 V N -2.186 117.797 119.914 0.115 0.000 2.876 81 V HA 0.895 5.022 4.120 0.011 0.000 0.312 81 V C -0.191 175.999 176.094 0.160 0.000 1.085 81 V CA -1.251 61.148 62.300 0.165 0.000 0.945 81 V CB 1.827 33.666 31.823 0.026 0.000 1.017 81 V HN 0.904 nan 8.190 nan 0.000 0.428 82 I N 3.575 124.217 120.570 0.119 0.000 2.378 82 I HA 0.478 4.655 4.170 0.011 0.000 0.291 82 I C -0.967 175.087 176.117 -0.105 0.000 0.992 82 I CA -0.504 60.815 61.300 0.031 0.000 1.154 82 I CB 1.925 39.963 38.000 0.063 0.000 1.315 82 I HN 0.502 nan 8.210 nan 0.000 0.448 83 I N 5.367 125.797 120.570 -0.233 0.000 2.313 83 I HA 0.051 4.227 4.170 0.011 0.000 0.286 83 I C 0.995 176.971 176.117 -0.236 0.000 1.091 83 I CA 0.207 61.288 61.300 -0.365 0.000 1.216 83 I CB 0.944 38.481 38.000 -0.773 0.000 1.434 83 I HN 0.546 nan 8.210 nan 0.000 0.487 84 S N 2.131 117.733 115.700 -0.164 0.000 3.033 84 S HA 0.205 4.681 4.470 0.011 0.000 0.258 84 S C 0.247 174.756 174.600 -0.151 0.000 1.207 84 S CA -0.627 57.501 58.200 -0.120 0.000 1.248 84 S CB -0.857 62.289 63.200 -0.089 0.000 0.932 84 S HN 0.415 nan 8.310 nan 0.000 0.472 85 D N 1.916 122.217 120.400 -0.165 0.000 2.478 85 D HA 0.275 4.922 4.640 0.011 0.000 0.263 85 D C 1.710 177.937 176.300 -0.122 0.000 1.153 85 D CA -0.128 53.793 54.000 -0.131 0.000 1.038 85 D CB 0.745 41.481 40.800 -0.107 0.000 1.120 85 D HN 0.339 nan 8.370 nan 0.000 0.564 86 T N -2.465 112.039 114.554 -0.084 0.000 2.904 86 T HA -0.126 4.231 4.350 0.011 0.000 0.267 86 T C 0.627 175.262 174.700 -0.109 0.000 1.059 86 T CA 0.291 62.342 62.100 -0.082 0.000 1.137 86 T CB -0.226 68.622 68.868 -0.034 0.000 0.879 86 T HN 0.378 nan 8.240 nan 0.000 0.467 87 N N 0.973 119.623 118.700 -0.084 0.000 2.716 87 N HA -0.134 4.613 4.740 0.011 0.000 0.250 87 N C 0.398 175.847 175.510 -0.103 0.000 1.033 87 N CA 0.625 53.622 53.050 -0.087 0.000 0.727 87 N CB -1.558 36.822 38.487 -0.179 0.000 0.950 87 N HN 0.516 nan 8.380 nan 0.000 0.541 88 L N -0.775 120.419 121.223 -0.050 0.000 2.509 88 L HA 0.081 4.427 4.340 0.011 0.000 0.222 88 L C 1.221 178.109 176.870 0.029 0.000 1.123 88 L CA 0.229 55.049 54.840 -0.033 0.000 0.856 88 L CB 0.001 42.053 42.059 -0.012 0.000 0.985 88 L HN 0.247 nan 8.230 nan 0.000 0.456 89 N N 0.828 119.561 118.700 0.056 0.000 2.422 89 N HA 0.095 4.842 4.740 0.011 0.000 0.264 89 N C -1.926 173.649 175.510 0.109 0.000 1.063 89 N CA -1.400 51.701 53.050 0.085 0.000 0.959 89 N CB 1.924 40.469 38.487 0.097 0.000 1.087 89 N HN -0.178 nan 8.380 nan 0.000 0.483 90 P HA -0.096 nan 4.420 nan 0.000 0.218 90 P C 0.367 177.754 177.300 0.144 0.000 1.149 90 P CA 1.226 64.409 63.100 0.138 0.000 0.817 90 P CB 0.311 32.083 31.700 0.119 0.000 0.785 91 E N -0.657 119.619 120.200 0.126 0.000 2.150 91 E HA -0.113 4.243 4.350 0.011 0.000 0.193 91 E C 2.108 178.802 176.600 0.156 0.000 0.985 91 E CA 0.723 57.196 56.400 0.122 0.000 0.814 91 E CB -0.224 29.535 29.700 0.097 0.000 0.752 91 E HN 0.264 nan 8.360 nan 0.000 0.466 92 R N 0.483 121.096 120.500 0.187 0.000 2.093 92 R HA 0.053 4.400 4.340 0.011 0.000 0.224 92 R C 2.310 178.842 176.300 0.386 0.000 1.101 92 R CA 0.579 56.841 56.100 0.269 0.000 0.979 92 R CB -0.049 30.408 30.300 0.261 0.000 0.877 92 R HN 0.064 nan 8.270 nan 0.000 0.441 93 R N 0.429 121.114 120.500 0.308 0.000 2.092 93 R HA -0.085 4.262 4.340 0.011 0.000 0.231 93 R C 2.209 178.733 176.300 0.374 0.000 1.119 93 R CA 0.832 57.141 56.100 0.347 0.000 0.970 93 R CB -0.273 30.185 30.300 0.264 0.000 0.864 93 R HN 0.086 nan 8.270 nan 0.000 0.440 94 L N 0.613 122.003 121.223 0.278 0.000 2.109 94 L HA -0.010 4.337 4.340 0.011 0.000 0.207 94 L C 2.210 179.217 176.870 0.230 0.000 1.086 94 L CA 1.650 56.626 54.840 0.227 0.000 0.760 94 L CB -0.473 41.680 42.059 0.157 0.000 0.910 94 L HN 0.075 nan 8.230 nan 0.000 0.437 95 A N -1.360 121.585 122.820 0.209 0.000 1.972 95 A HA -0.233 4.094 4.320 0.011 0.000 0.219 95 A C 1.968 179.668 177.584 0.193 0.000 1.169 95 A CA 1.770 53.874 52.037 0.110 0.000 0.635 95 A CB -1.198 17.826 19.000 0.038 0.000 0.810 95 A HN 0.683 nan 8.150 nan 0.000 0.446 96 W N -0.237 121.311 121.300 0.413 0.000 2.658 96 W HA 0.101 4.768 4.660 0.012 0.000 0.263 96 W C 2.127 178.915 176.519 0.449 0.000 1.274 96 W CA 0.827 58.457 57.345 0.476 0.000 1.343 96 W CB 0.183 29.828 29.460 0.307 0.000 1.106 96 W HN 0.409 nan 8.180 nan 0.000 0.615 97 E N -0.863 119.640 120.200 0.506 0.000 2.250 97 E HA -0.076 4.281 4.350 0.011 0.000 0.192 97 E C 1.884 178.658 176.600 0.291 0.000 0.986 97 E CA 1.232 57.853 56.400 0.368 0.000 0.849 97 E CB -0.105 29.758 29.700 0.272 0.000 0.797 97 E HN 0.100 nan 8.360 nan 0.000 0.482 98 T N 0.854 115.567 114.554 0.265 0.000 2.857 98 T HA -0.102 4.255 4.350 0.011 0.000 0.266 98 T C 1.417 176.250 174.700 0.221 0.000 1.048 98 T CA 0.703 62.907 62.100 0.173 0.000 1.139 98 T CB -0.213 68.720 68.868 0.109 0.000 0.874 98 T HN 0.127 nan 8.240 nan 0.000 0.455 99 F N 2.181 122.241 119.950 0.183 0.000 2.098 99 F HA 0.141 4.675 4.527 0.011 0.000 0.294 99 F C 2.463 178.534 175.800 0.452 0.000 1.107 99 F CA 0.958 59.144 58.000 0.309 0.000 1.234 99 F CB -0.670 38.564 39.000 0.391 0.000 1.002 99 F HN 0.121 nan 8.300 nan 0.000 0.472 100 A N 0.375 123.549 122.820 0.589 0.000 1.902 100 A HA -0.163 4.164 4.320 0.011 0.000 0.217 100 A C 2.251 179.952 177.584 0.194 0.000 1.181 100 A CA 1.535 53.883 52.037 0.518 0.000 0.623 100 A CB -0.607 18.745 19.000 0.587 0.000 0.818 100 A HN 0.309 nan 8.150 nan 0.000 0.443 101 K N -0.419 120.056 120.400 0.126 0.000 2.211 101 K HA -0.117 4.210 4.320 0.011 0.000 0.203 101 K C 1.895 178.415 176.600 -0.134 0.000 1.050 101 K CA 1.192 57.483 56.287 0.007 0.000 0.945 101 K CB -0.179 32.338 32.500 0.029 0.000 0.732 101 K HN 0.744 nan 8.250 nan 0.000 0.451 102 E N -0.178 119.902 120.200 -0.200 0.000 2.077 102 E HA -0.176 4.181 4.350 0.011 0.000 0.193 102 E C 0.541 176.728 176.600 -0.689 0.000 0.989 102 E CA 1.254 57.384 56.400 -0.450 0.000 0.800 102 E CB 0.103 29.470 29.700 -0.555 0.000 0.746 102 E HN 0.342 nan 8.360 nan 0.000 0.452 103 Y N -1.177 118.710 120.300 -0.689 0.000 2.584 103 Y HA 0.353 4.910 4.550 0.011 0.000 0.254 103 Y C 0.758 175.969 175.900 -1.147 0.000 1.177 103 Y CA 0.099 57.587 58.100 -1.020 0.000 1.216 103 Y CB 1.356 38.823 38.460 -1.655 0.000 1.172 103 Y HN 0.106 nan 8.280 nan 0.000 0.529 104 G N -0.002 108.450 108.800 -0.580 0.000 2.326 104 G HA2 -0.231 3.736 3.960 0.011 0.000 0.286 104 G HA3 -0.231 3.736 3.960 0.011 0.000 0.286 104 G C -0.683 174.070 174.900 -0.245 0.000 1.096 104 G CA -0.408 44.478 45.100 -0.356 0.000 1.003 104 G HN 0.225 nan 8.290 nan 0.000 0.503 105 W N -0.053 121.276 121.300 0.048 0.000 2.736 105 W HA 0.606 5.273 4.660 0.011 0.000 0.335 105 W C 0.284 176.864 176.519 0.102 0.000 1.059 105 W CA -1.858 55.528 57.345 0.068 0.000 1.226 105 W CB 1.531 31.046 29.460 0.091 0.000 1.416 105 W HN 0.055 nan 8.180 nan 0.000 0.505 106 K N 2.470 123.066 120.400 0.326 0.000 2.297 106 K HA 0.370 4.697 4.320 0.011 0.000 0.286 106 K C -0.673 176.071 176.600 0.240 0.000 1.053 106 K CA -0.143 56.280 56.287 0.227 0.000 0.940 106 K CB 0.990 33.594 32.500 0.173 0.000 1.019 106 K HN 0.291 nan 8.250 nan 0.000 0.475 107 V N 3.702 123.745 119.914 0.215 0.000 2.465 107 V HA 0.310 4.437 4.120 0.011 0.000 0.279 107 V C 0.204 176.383 176.094 0.141 0.000 1.045 107 V CA -0.576 61.854 62.300 0.217 0.000 0.938 107 V CB 1.121 33.087 31.823 0.239 0.000 0.986 107 V HN 0.774 nan 8.190 nan 0.000 0.467 108 E N 2.027 122.327 120.200 0.165 0.000 2.288 108 E HA 0.490 4.847 4.350 0.011 0.000 0.268 108 E C -1.280 175.456 176.600 0.227 0.000 0.885 108 E CA -0.781 55.693 56.400 0.124 0.000 0.767 108 E CB 1.792 31.556 29.700 0.106 0.000 1.220 108 E HN 0.848 nan 8.360 nan 0.000 0.427 109 H N 2.173 121.233 119.070 -0.017 0.000 2.505 109 H HA 0.274 4.837 4.556 0.011 0.000 0.338 109 H C -0.853 174.372 175.328 -0.172 0.000 1.057 109 H CA -1.039 54.976 56.048 -0.056 0.000 1.202 109 H CB 1.723 31.513 29.762 0.046 0.000 1.466 109 H HN 0.047 nan 8.280 nan 0.000 0.499 110 K N 3.635 123.903 120.400 -0.220 0.000 2.404 110 K HA 0.221 4.548 4.320 0.011 0.000 0.257 110 K C -1.301 174.950 176.600 -0.581 0.000 1.026 110 K CA -0.537 55.426 56.287 -0.540 0.000 0.951 110 K CB 0.418 32.382 32.500 -0.893 0.000 1.203 110 K HN 0.275 nan 8.250 nan 0.000 0.446 111 V N 5.078 124.689 119.914 -0.505 0.000 2.498 111 V HA 0.384 4.511 4.120 0.011 0.000 0.279 111 V C -0.303 175.433 176.094 -0.597 0.000 1.048 111 V CA -0.360 61.723 62.300 -0.362 0.000 0.967 111 V CB 0.421 32.188 31.823 -0.093 0.000 0.988 111 V HN 0.537 nan 8.190 nan 0.000 0.473 112 F N 2.166 122.008 119.950 -0.179 0.000 2.453 112 F HA 0.337 4.870 4.527 0.011 0.000 0.358 112 F C 0.229 175.994 175.800 -0.059 0.000 1.129 112 F CA -0.731 57.185 58.000 -0.139 0.000 1.200 112 F CB 0.862 39.771 39.000 -0.152 0.000 1.431 112 F HN 0.442 nan 8.300 nan 0.000 0.503 113 D N 2.635 123.077 120.400 0.069 0.000 2.422 113 D HA 0.321 4.968 4.640 0.011 0.000 0.227 113 D C -0.747 175.626 176.300 0.121 0.000 1.190 113 D CA 0.253 54.311 54.000 0.097 0.000 0.905 113 D CB 0.814 41.648 40.800 0.056 0.000 1.034 113 D HN 0.083 nan 8.370 nan 0.000 0.507 114 V N 5.622 125.636 119.914 0.167 0.000 2.459 114 V HA 0.413 4.540 4.120 0.011 0.000 0.295 114 V C -1.847 174.361 176.094 0.190 0.000 1.029 114 V CA -1.798 60.584 62.300 0.137 0.000 0.874 114 V CB 1.772 33.652 31.823 0.096 0.000 0.985 114 V HN 0.514 nan 8.190 nan 0.000 0.438 115 P HA -0.046 nan 4.420 nan 0.000 0.268 115 P C 0.596 177.901 177.300 0.008 0.000 1.208 115 P CA -0.004 63.175 63.100 0.133 0.000 0.777 115 P CB 0.588 32.332 31.700 0.074 0.000 0.875 116 W N 2.793 123.896 121.300 -0.328 0.000 2.317 116 W HA -0.259 4.407 4.660 0.011 0.000 0.318 116 W C 1.580 177.932 176.519 -0.279 0.000 1.227 116 W CA 2.763 59.767 57.345 -0.569 0.000 1.269 116 W CB -1.159 27.875 29.460 -0.710 0.000 1.155 116 W HN 0.441 nan 8.180 nan 0.000 0.484 117 T N -0.937 113.483 114.554 -0.225 0.000 2.737 117 T HA -0.320 4.036 4.350 0.011 0.000 0.269 117 T C 1.461 175.995 174.700 -0.277 0.000 1.040 117 T CA 1.932 63.876 62.100 -0.260 0.000 1.142 117 T CB -0.616 68.204 68.868 -0.080 0.000 0.861 117 T HN 0.126 nan 8.240 nan 0.000 0.456 118 E N 0.998 121.077 120.200 -0.202 0.000 2.107 118 E HA 0.123 4.480 4.350 0.011 0.000 0.191 118 E C 2.058 178.532 176.600 -0.209 0.000 0.982 118 E CA 0.620 56.926 56.400 -0.157 0.000 0.809 118 E CB -0.587 29.065 29.700 -0.080 0.000 0.756 118 E HN 0.588 nan 8.360 nan 0.000 0.459 119 L N -0.543 120.508 121.223 -0.288 0.000 2.093 119 L HA -0.134 4.213 4.340 0.011 0.000 0.208 119 L C 2.235 178.860 176.870 -0.409 0.000 1.085 119 L CA 0.759 55.413 54.840 -0.309 0.000 0.755 119 L CB -0.235 41.639 42.059 -0.308 0.000 0.904 119 L HN 0.096 nan 8.230 nan 0.000 0.435 120 V N -0.297 119.247 119.914 -0.615 0.000 2.379 120 V HA -0.267 3.860 4.120 0.011 0.000 0.245 120 V C 2.466 178.375 176.094 -0.309 0.000 1.044 120 V CA 1.649 63.619 62.300 -0.550 0.000 1.036 120 V CB -0.541 30.867 31.823 -0.692 0.000 0.664 120 V HN 0.421 nan 8.190 nan 0.000 0.453 121 K N 0.213 120.456 120.400 -0.263 0.000 2.097 121 K HA -0.169 4.158 4.320 0.011 0.000 0.206 121 K C 2.399 178.917 176.600 -0.136 0.000 1.049 121 K CA 1.440 57.627 56.287 -0.166 0.000 0.933 121 K CB -0.062 32.355 32.500 -0.139 0.000 0.717 121 K HN 0.360 nan 8.250 nan 0.000 0.442 122 R N 0.048 120.461 120.500 -0.145 0.000 2.119 122 R HA -0.025 4.322 4.340 0.011 0.000 0.222 122 R C 2.159 178.394 176.300 -0.108 0.000 1.088 122 R CA 1.050 57.083 56.100 -0.111 0.000 0.984 122 R CB -0.293 29.945 30.300 -0.104 0.000 0.884 122 R HN 0.368 nan 8.270 nan 0.000 0.447 123 N N 0.686 119.305 118.700 -0.136 0.000 2.331 123 N HA -0.111 4.636 4.740 0.011 0.000 0.180 123 N C 1.454 176.909 175.510 -0.091 0.000 1.019 123 N CA 1.265 54.247 53.050 -0.113 0.000 0.881 123 N CB 0.220 38.623 38.487 -0.139 0.000 0.972 123 N HN 0.164 nan 8.380 nan 0.000 0.435 124 S N -0.039 115.602 115.700 -0.099 0.000 2.436 124 S HA 0.066 4.543 4.470 0.011 0.000 0.228 124 S C 1.415 175.981 174.600 -0.058 0.000 1.014 124 S CA 0.494 58.649 58.200 -0.075 0.000 0.950 124 S CB 0.106 63.259 63.200 -0.080 0.000 0.784 124 S HN 0.144 nan 8.310 nan 0.000 0.504 125 K N 0.566 120.929 120.400 -0.061 0.000 2.358 125 K HA 0.321 4.648 4.320 0.011 0.000 0.197 125 K C 1.504 178.077 176.600 -0.045 0.000 1.025 125 K CA -0.017 56.240 56.287 -0.049 0.000 1.104 125 K CB -0.018 32.453 32.500 -0.049 0.000 0.855 125 K HN 0.188 nan 8.250 nan 0.000 0.531 126 R N 1.060 121.531 120.500 -0.048 0.000 2.235 126 R HA -0.029 4.317 4.340 0.011 0.000 0.213 126 R C 1.065 177.345 176.300 -0.032 0.000 1.059 126 R CA 1.046 57.120 56.100 -0.043 0.000 0.997 126 R CB -0.481 29.791 30.300 -0.048 0.000 0.884 126 R HN 0.407 nan 8.270 nan 0.000 0.462 127 G N -1.266 107.517 108.800 -0.029 0.000 2.543 127 G HA2 -0.443 3.524 3.960 0.011 0.000 0.286 127 G HA3 -0.443 3.524 3.960 0.011 0.000 0.286 127 G C 0.931 175.821 174.900 -0.017 0.000 1.153 127 G CA 0.607 45.694 45.100 -0.022 0.000 0.968 127 G HN 0.306 nan 8.290 nan 0.000 0.544 128 T N 0.776 115.322 114.554 -0.014 0.000 3.055 128 T HA 0.125 4.482 4.350 0.011 0.000 0.265 128 T C 1.865 176.562 174.700 -0.004 0.000 1.111 128 T CA 1.991 64.086 62.100 -0.009 0.000 1.118 128 T CB -0.303 68.559 68.868 -0.009 0.000 0.909 128 T HN 0.445 nan 8.240 nan 0.000 0.501 129 K N 1.094 121.488 120.400 -0.011 0.000 2.437 129 K HA 0.403 4.730 4.320 0.011 0.000 0.198 129 K C 0.457 177.051 176.600 -0.011 0.000 1.024 129 K CA -0.379 55.901 56.287 -0.011 0.000 1.148 129 K CB 0.430 32.916 32.500 -0.024 0.000 0.860 129 K HN 0.264 nan 8.250 nan 0.000 0.515 130 A N 1.536 124.350 122.820 -0.010 0.000 2.388 130 A HA 0.336 4.663 4.320 0.011 0.000 0.257 130 A C 0.258 177.845 177.584 0.004 0.000 1.095 130 A CA -0.588 51.441 52.037 -0.014 0.000 0.791 130 A CB 0.338 19.326 19.000 -0.020 0.000 1.029 130 A HN 0.098 nan 8.150 nan 0.000 0.489 131 V N 0.266 120.181 119.914 0.002 0.000 2.732 131 V HA 0.665 4.792 4.120 0.011 0.000 0.310 131 V C -2.769 173.335 176.094 0.017 0.000 1.053 131 V CA -2.552 59.761 62.300 0.022 0.000 0.957 131 V CB 1.004 32.844 31.823 0.029 0.000 1.018 131 V HN 0.690 nan 8.190 nan 0.000 0.452 132 P HA 0.267 nan 4.420 nan 0.000 0.268 132 P C 0.932 178.257 177.300 0.041 0.000 1.205 132 P CA 0.035 63.151 63.100 0.026 0.000 0.771 132 P CB 0.668 32.383 31.700 0.024 0.000 0.858 133 I N 2.576 123.173 120.570 0.045 0.000 2.399 133 I HA -0.281 3.895 4.170 0.011 0.000 0.254 133 I C 1.543 177.744 176.117 0.139 0.000 1.146 133 I CA 1.702 63.053 61.300 0.084 0.000 1.412 133 I CB -0.042 38.005 38.000 0.078 0.000 1.076 133 I HN 0.448 nan 8.210 nan 0.000 0.432 134 D N 0.175 120.632 120.400 0.094 0.000 2.224 134 D HA -0.157 4.490 4.640 0.011 0.000 0.205 134 D C 2.015 178.367 176.300 0.088 0.000 0.965 134 D CA 1.564 55.617 54.000 0.088 0.000 0.852 134 D CB -0.566 40.265 40.800 0.052 0.000 0.947 134 D HN 0.453 nan 8.370 nan 0.000 0.494 135 V N -1.009 118.950 119.914 0.076 0.000 3.052 135 V HA 0.013 4.140 4.120 0.011 0.000 0.254 135 V C 2.289 178.450 176.094 0.112 0.000 1.100 135 V CA 0.317 62.657 62.300 0.067 0.000 1.112 135 V CB -0.544 31.296 31.823 0.028 0.000 0.738 135 V HN 0.066 nan 8.190 nan 0.000 0.469 136 L N 0.598 121.909 121.223 0.147 0.000 2.156 136 L HA 0.139 4.486 4.340 0.011 0.000 0.208 136 L C 2.647 179.755 176.870 0.395 0.000 1.095 136 L CA 1.907 56.871 54.840 0.207 0.000 0.770 136 L CB -0.775 41.356 42.059 0.121 0.000 0.914 136 L HN 0.285 nan 8.230 nan 0.000 0.439 137 R N -1.436 119.284 120.500 0.367 0.000 2.062 137 R HA -0.118 4.229 4.340 0.011 0.000 0.229 137 R C 2.455 178.848 176.300 0.156 0.000 1.128 137 R CA 1.327 57.573 56.100 0.243 0.000 0.960 137 R CB -0.333 30.038 30.300 0.118 0.000 0.855 137 R HN 0.399 nan 8.270 nan 0.000 0.432 138 S N 0.013 115.790 115.700 0.128 0.000 2.399 138 S HA -0.096 4.381 4.470 0.011 0.000 0.231 138 S C 1.863 176.526 174.600 0.104 0.000 1.022 138 S CA 1.140 59.393 58.200 0.089 0.000 0.983 138 S CB 0.023 63.261 63.200 0.063 0.000 0.803 138 S HN 0.285 nan 8.310 nan 0.000 0.480 139 M N -1.042 118.646 119.600 0.147 0.000 2.334 139 M HA 0.034 4.520 4.480 0.011 0.000 0.266 139 M C 1.770 178.182 176.300 0.186 0.000 1.082 139 M CA 0.898 56.283 55.300 0.143 0.000 1.141 139 M CB -0.297 32.383 32.600 0.134 0.000 1.380 139 M HN 0.431 nan 8.290 nan 0.000 0.440 140 Y N 1.175 121.558 120.300 0.138 0.000 2.439 140 Y HA -0.109 4.448 4.550 0.012 0.000 0.292 140 Y C 2.330 178.269 175.900 0.064 0.000 1.130 140 Y CA 1.407 59.593 58.100 0.144 0.000 1.254 140 Y CB -0.048 38.567 38.460 0.259 0.000 1.000 140 Y HN 0.066 nan 8.280 nan 0.000 0.554 141 K N -0.867 119.576 120.400 0.073 0.000 2.103 141 K HA -0.104 4.223 4.320 0.011 0.000 0.204 141 K C 2.090 178.681 176.600 -0.015 0.000 1.052 141 K CA 1.426 57.714 56.287 0.002 0.000 0.945 141 K CB -0.097 32.421 32.500 0.031 0.000 0.722 141 K HN 0.182 nan 8.250 nan 0.000 0.443 142 S N 0.780 116.490 115.700 0.016 0.000 2.428 142 S HA -0.104 4.373 4.470 0.011 0.000 0.230 142 S C 1.570 176.183 174.600 0.022 0.000 1.014 142 S CA 0.894 59.111 58.200 0.029 0.000 0.957 142 S CB -0.084 63.142 63.200 0.043 0.000 0.784 142 S HN 0.269 nan 8.310 nan 0.000 0.499 143 M N 1.726 121.303 119.600 -0.039 0.000 2.236 143 M HA 0.125 4.611 4.480 0.011 0.000 0.266 143 M C 1.758 178.011 176.300 -0.079 0.000 1.070 143 M CA 1.338 56.601 55.300 -0.061 0.000 1.137 143 M CB -0.273 32.244 32.600 -0.137 0.000 1.378 143 M HN 0.023 nan 8.290 nan 0.000 0.426 144 R N -0.448 119.938 120.500 -0.190 0.000 2.115 144 R HA -0.072 4.275 4.340 0.011 0.000 0.226 144 R C 2.052 178.322 176.300 -0.050 0.000 1.100 144 R CA 1.452 57.458 56.100 -0.156 0.000 0.980 144 R CB -0.303 29.886 30.300 -0.184 0.000 0.875 144 R HN 0.535 nan 8.270 nan 0.000 0.445 145 E N -0.219 119.976 120.200 -0.008 0.000 2.072 145 E HA -0.221 4.135 4.350 0.011 0.000 0.191 145 E C 1.637 178.261 176.600 0.040 0.000 0.985 145 E CA 1.181 57.593 56.400 0.021 0.000 0.801 145 E CB -0.110 29.616 29.700 0.043 0.000 0.750 145 E HN 0.315 nan 8.360 nan 0.000 0.452 146 Y N 1.056 121.336 120.300 -0.034 0.000 2.163 146 Y HA -0.175 4.382 4.550 0.011 0.000 0.288 146 Y C 1.931 177.815 175.900 -0.027 0.000 1.136 146 Y CA 1.098 59.188 58.100 -0.017 0.000 1.147 146 Y CB -0.043 38.407 38.460 -0.017 0.000 0.987 146 Y HN -0.011 nan 8.280 nan 0.000 0.509 147 L N 0.239 121.464 121.223 0.004 0.000 2.456 147 L HA 0.000 4.347 4.340 0.011 0.000 0.224 147 L C 1.803 178.597 176.870 -0.127 0.000 1.148 147 L CA 1.870 56.663 54.840 -0.078 0.000 0.825 147 L CB -1.746 40.308 42.059 -0.009 0.000 0.937 147 L HN 0.684 nan 8.230 nan 0.000 0.450 148 G N -0.045 108.688 108.800 -0.112 0.000 2.148 148 G HA2 -0.287 3.680 3.960 0.011 0.000 0.254 148 G HA3 -0.287 3.680 3.960 0.011 0.000 0.254 148 G C 0.430 175.273 174.900 -0.095 0.000 0.981 148 G CA 0.083 45.120 45.100 -0.105 0.000 0.670 148 G HN 0.321 nan 8.290 nan 0.000 0.528 149 L N 2.102 123.275 121.223 -0.083 0.000 2.456 149 L HA 0.289 4.636 4.340 0.011 0.000 0.272 149 L C -0.676 176.146 176.870 -0.079 0.000 1.189 149 L CA -1.459 53.330 54.840 -0.086 0.000 0.846 149 L CB 0.234 42.258 42.059 -0.059 0.000 1.111 149 L HN 0.089 nan 8.230 nan 0.000 0.475 150 P HA 0.094 nan 4.420 nan 0.000 0.269 150 P C -0.994 176.373 177.300 0.112 0.000 1.209 150 P CA -0.160 62.839 63.100 -0.168 0.000 0.776 150 P CB 1.272 32.597 31.700 -0.626 0.000 0.876 151 V N 3.624 123.659 119.914 0.201 0.000 2.531 151 V HA 0.153 4.280 4.120 0.011 0.000 0.301 151 V C -0.340 176.064 176.094 0.518 0.000 1.034 151 V CA -0.824 61.691 62.300 0.357 0.000 0.865 151 V CB 1.377 33.311 31.823 0.186 0.000 0.995 151 V HN 0.479 nan 8.190 nan 0.000 0.424 152 Y N 4.119 124.748 120.300 0.549 0.000 2.425 152 Y HA 0.259 4.816 4.550 0.012 0.000 0.331 152 Y C 1.171 177.220 175.900 0.247 0.000 1.157 152 Y CA 0.239 58.624 58.100 0.476 0.000 1.372 152 Y CB 0.758 39.446 38.460 0.381 0.000 1.253 152 Y HN 0.698 nan 8.280 nan 0.000 0.536 153 N N 2.678 121.228 118.700 -0.251 0.000 2.167 153 N HA 0.239 4.985 4.740 0.011 0.000 0.234 153 N C -0.531 174.724 175.510 -0.426 0.000 1.312 153 N CA 0.742 53.656 53.050 -0.226 0.000 0.861 153 N CB 0.702 39.141 38.487 -0.080 0.000 1.217 153 N HN 0.995 nan 8.380 nan 0.000 0.504 154 G N -0.216 107.956 108.800 -1.046 0.000 2.497 154 G HA2 -0.131 3.836 3.960 0.011 0.000 0.686 154 G HA3 -0.131 3.836 3.960 0.011 0.000 0.686 154 G C -1.096 173.533 174.900 -0.452 0.000 1.288 154 G CA -0.715 43.971 45.100 -0.691 0.000 0.899 154 G HN 0.009 nan 8.290 nan 0.000 0.608 155 T N 3.200 117.687 114.554 -0.111 0.000 3.198 155 T HA 0.540 4.897 4.350 0.011 0.000 0.352 155 T C -2.337 172.376 174.700 0.022 0.000 1.197 155 T CA -0.439 61.670 62.100 0.016 0.000 1.427 155 T CB 1.924 70.877 68.868 0.142 0.000 0.983 155 T HN 0.664 nan 8.240 nan 0.000 0.560 156 P HA 0.329 nan 4.420 nan 0.000 0.269 156 P C 0.992 178.297 177.300 0.008 0.000 1.209 156 P CA 0.564 63.666 63.100 0.002 0.000 0.776 156 P CB 0.799 32.493 31.700 -0.009 0.000 0.876 157 G N 0.706 109.512 108.800 0.009 0.000 2.194 157 G HA2 -0.156 3.811 3.960 0.011 0.000 0.236 157 G HA3 -0.156 3.811 3.960 0.011 0.000 0.236 157 G C 0.080 174.985 174.900 0.008 0.000 0.987 157 G CA -0.125 44.978 45.100 0.006 0.000 0.635 157 G HN 0.576 nan 8.290 nan 0.000 0.520 158 K N 0.685 121.098 120.400 0.022 0.000 2.208 158 K HA 0.599 4.926 4.320 0.011 0.000 0.247 158 K C -2.634 174.008 176.600 0.070 0.000 0.953 158 K CA -2.065 54.239 56.287 0.028 0.000 0.837 158 K CB 1.469 33.983 32.500 0.024 0.000 1.131 158 K HN 0.002 nan 8.250 nan 0.000 0.431 159 P HA 0.020 nan 4.420 nan 0.000 0.268 159 P C -0.610 176.813 177.300 0.205 0.000 1.205 159 P CA -0.205 62.984 63.100 0.147 0.000 0.771 159 P CB 0.287 32.110 31.700 0.204 0.000 0.858 160 K N 1.607 122.071 120.400 0.105 0.000 2.401 160 K HA 0.608 4.934 4.320 0.011 0.000 0.278 160 K C -0.395 176.322 176.600 0.196 0.000 1.018 160 K CA -0.519 55.836 56.287 0.113 0.000 0.981 160 K CB 0.480 32.952 32.500 -0.047 0.000 0.933 160 K HN 0.384 nan 8.250 nan 0.000 0.477 161 A N 2.581 125.521 122.820 0.200 0.000 2.566 161 A HA 0.645 4.972 4.320 0.011 0.000 0.292 161 A C -1.338 176.186 177.584 -0.101 0.000 1.112 161 A CA -0.922 51.148 52.037 0.056 0.000 0.707 161 A CB 2.015 20.926 19.000 -0.148 0.000 1.302 161 A HN 0.451 nan 8.150 nan 0.000 0.409 162 V N 1.399 121.177 119.914 -0.226 0.000 2.577 162 V HA 0.397 4.524 4.120 0.011 0.000 0.303 162 V C -0.597 175.333 176.094 -0.274 0.000 1.042 162 V CA -0.200 61.856 62.300 -0.405 0.000 0.872 162 V CB 1.566 33.036 31.823 -0.588 0.000 0.998 162 V HN 0.719 nan 8.190 nan 0.000 0.423 163 I N 4.720 125.022 120.570 -0.447 0.000 2.342 163 I HA 0.430 4.607 4.170 0.011 0.000 0.291 163 I C -0.773 175.083 176.117 -0.435 0.000 1.010 163 I CA 0.039 61.112 61.300 -0.379 0.000 1.308 163 I CB 0.871 38.520 38.000 -0.585 0.000 1.400 163 I HN 0.407 nan 8.210 nan 0.000 0.488 164 F N 3.819 123.658 119.950 -0.185 0.000 2.522 164 F HA 0.383 4.917 4.527 0.011 0.000 0.324 164 F C 0.139 175.928 175.800 -0.018 0.000 1.077 164 F CA -0.531 57.413 58.000 -0.093 0.000 0.944 164 F CB 1.592 40.566 39.000 -0.044 0.000 1.175 164 F HN 0.358 nan 8.300 nan 0.000 0.468 165 D N 0.530 121.031 120.400 0.168 0.000 2.299 165 D HA 0.495 5.142 4.640 0.011 0.000 0.243 165 D C 0.263 176.670 176.300 0.180 0.000 0.982 165 D CA -0.359 53.737 54.000 0.161 0.000 0.924 165 D CB 2.207 43.088 40.800 0.135 0.000 1.238 165 D HN 0.224 nan 8.370 nan 0.000 0.484 166 V N 1.639 121.634 119.914 0.137 0.000 3.431 166 V HA -0.019 4.108 4.120 0.011 0.000 0.253 166 V C 1.839 177.950 176.094 0.029 0.000 1.184 166 V CA 0.260 62.619 62.300 0.099 0.000 1.104 166 V CB -0.339 31.525 31.823 0.068 0.000 0.799 166 V HN 0.676 nan 8.190 nan 0.000 0.462 167 D N 2.201 122.624 120.400 0.038 0.000 2.605 167 D HA -0.240 4.407 4.640 0.011 0.000 0.219 167 D C 1.658 177.959 176.300 0.002 0.000 1.132 167 D CA 2.497 56.505 54.000 0.013 0.000 0.968 167 D CB -0.070 40.752 40.800 0.036 0.000 1.330 167 D HN 0.473 nan 8.370 nan 0.000 0.512 168 G N -1.854 106.965 108.800 0.031 0.000 3.596 168 G HA2 0.182 4.149 3.960 0.011 0.000 0.274 168 G HA3 0.182 4.149 3.960 0.011 0.000 0.274 168 G C 0.979 175.917 174.900 0.063 0.000 1.007 168 G CA 0.333 45.452 45.100 0.032 0.000 0.825 168 G HN 0.314 nan 8.290 nan 0.000 0.508 169 T N 0.942 115.550 114.554 0.089 0.000 2.837 169 T HA 0.087 4.443 4.350 0.011 0.000 0.242 169 T C 2.242 177.052 174.700 0.183 0.000 1.044 169 T CA 0.435 62.614 62.100 0.132 0.000 1.202 169 T CB -0.184 68.767 68.868 0.139 0.000 0.905 169 T HN 0.064 nan 8.240 nan 0.000 0.413 170 L N 0.517 121.876 121.223 0.226 0.000 2.341 170 L HA 0.341 4.688 4.340 0.011 0.000 0.214 170 L C 0.994 178.079 176.870 0.358 0.000 1.115 170 L CA -0.034 54.987 54.840 0.303 0.000 0.820 170 L CB -0.152 42.126 42.059 0.365 0.000 0.944 170 L HN 0.185 nan 8.230 nan 0.000 0.452 171 A N 0.021 122.937 122.820 0.159 0.000 2.343 171 A HA 0.468 4.795 4.320 0.011 0.000 0.316 171 A C -0.452 177.138 177.584 0.011 0.000 1.104 171 A CA -0.626 51.416 52.037 0.008 0.000 0.768 171 A CB 0.799 19.548 19.000 -0.419 0.000 1.213 171 A HN -0.001 nan 8.150 nan 0.000 0.456 172 K N 1.571 121.992 120.400 0.035 0.000 2.355 172 K HA 0.334 4.660 4.320 0.011 0.000 0.270 172 K C -0.185 176.408 176.600 -0.012 0.000 1.003 172 K CA 0.420 56.723 56.287 0.026 0.000 0.957 172 K CB 0.579 33.104 32.500 0.042 0.000 0.939 172 K HN 0.725 nan 8.250 nan 0.000 0.482 173 M N 2.051 121.648 119.600 -0.005 0.000 2.528 173 M HA 0.169 4.655 4.480 0.011 0.000 0.318 173 M C 0.041 176.334 176.300 -0.011 0.000 1.195 173 M CA -0.706 54.584 55.300 -0.017 0.000 1.000 173 M CB 1.652 34.245 32.600 -0.012 0.000 1.615 173 M HN 0.688 nan 8.290 nan 0.000 0.469 184 C N 0.400 119.701 119.300 0.001 0.000 2.123 184 C HA 1.046 5.512 4.460 0.011 0.000 0.304 184 C C 1.357 176.401 174.990 0.091 0.000 2.981 184 C CA 0.954 59.967 59.018 -0.007 0.000 1.895 184 C CB 1.444 29.085 27.740 -0.165 0.000 2.561 184 C HN 1.136 nan 8.230 nan 0.000 0.336 185 D N -1.464 119.043 120.400 0.180 0.000 3.236 185 D HA 0.509 5.156 4.640 0.011 0.000 0.325 185 D C 0.200 176.653 176.300 0.256 0.000 1.352 185 D CA 0.572 54.679 54.000 0.178 0.000 0.979 185 D CB 0.161 41.026 40.800 0.108 0.000 1.410 185 D HN 0.462 nan 8.370 nan 0.000 0.588 186 T N -0.287 114.357 114.554 0.149 0.000 2.971 186 T HA 0.135 4.491 4.350 0.011 0.000 0.252 186 T C 0.812 175.570 174.700 0.097 0.000 1.022 186 T CA 1.000 63.157 62.100 0.095 0.000 0.980 186 T CB 0.065 68.950 68.868 0.028 0.000 1.044 186 T HN 0.652 nan 8.240 nan 0.000 0.501 187 D N 1.097 121.560 120.400 0.105 0.000 2.339 187 D HA 0.090 4.736 4.640 0.011 0.000 0.217 187 D C 1.390 177.759 176.300 0.114 0.000 1.050 187 D CA 0.069 54.120 54.000 0.086 0.000 0.856 187 D CB 0.259 41.094 40.800 0.058 0.000 0.922 187 D HN 0.203 nan 8.370 nan 0.000 0.518 188 V N 1.805 121.828 119.914 0.182 0.000 3.649 188 V HA 0.119 4.246 4.120 0.011 0.000 0.275 188 V C 0.956 177.229 176.094 0.297 0.000 1.281 188 V CA -0.270 62.142 62.300 0.187 0.000 1.143 188 V CB -0.544 31.356 31.823 0.129 0.000 0.892 188 V HN 0.231 nan 8.190 nan 0.000 0.441 189 I N -0.630 120.141 120.570 0.336 0.000 2.575 189 I HA 0.276 4.453 4.170 0.011 0.000 0.285 189 I C 0.204 176.433 176.117 0.188 0.000 1.085 189 I CA 0.099 61.595 61.300 0.328 0.000 1.403 189 I CB 0.306 38.370 38.000 0.106 0.000 1.409 189 I HN 0.097 nan 8.210 nan 0.000 0.557 190 N N 7.938 126.752 118.700 0.190 0.000 2.439 190 N HA 0.264 5.010 4.740 0.011 0.000 0.243 190 N C -1.465 174.101 175.510 0.093 0.000 1.088 190 N CA -1.710 51.417 53.050 0.127 0.000 0.940 190 N CB 0.855 39.426 38.487 0.140 0.000 1.180 190 N HN 0.536 nan 8.380 nan 0.000 0.505 191 P HA -0.283 nan 4.420 nan 0.000 0.214 191 P C 1.224 178.545 177.300 0.034 0.000 1.172 191 P CA 1.609 64.730 63.100 0.035 0.000 0.925 191 P CB 0.156 31.871 31.700 0.025 0.000 0.793 192 M N -1.126 118.500 119.600 0.043 0.000 2.213 192 M HA -0.079 4.408 4.480 0.011 0.000 0.263 192 M C 2.254 178.603 176.300 0.082 0.000 1.062 192 M CA 1.214 56.542 55.300 0.047 0.000 1.105 192 M CB -1.651 30.974 32.600 0.041 0.000 1.385 192 M HN -0.149 nan 8.290 nan 0.000 0.417 193 V N -0.938 119.047 119.914 0.118 0.000 2.407 193 V HA -0.124 4.003 4.120 0.011 0.000 0.245 193 V C 2.518 178.709 176.094 0.162 0.000 1.041 193 V CA 0.947 63.372 62.300 0.208 0.000 1.040 193 V CB -0.629 31.337 31.823 0.238 0.000 0.671 193 V HN 0.183 nan 8.190 nan 0.000 0.455 194 V N 0.118 120.071 119.914 0.065 0.000 2.515 194 V HA -0.225 3.901 4.120 0.011 0.000 0.250 194 V C 2.423 178.469 176.094 -0.080 0.000 1.058 194 V CA 2.030 64.302 62.300 -0.047 0.000 1.064 194 V CB -0.490 31.299 31.823 -0.055 0.000 0.675 194 V HN 0.637 nan 8.190 nan 0.000 0.461 195 E N -0.068 120.114 120.200 -0.030 0.000 2.150 195 E HA -0.231 4.125 4.350 0.011 0.000 0.193 195 E C 2.149 178.722 176.600 -0.045 0.000 0.985 195 E CA 1.031 57.406 56.400 -0.040 0.000 0.814 195 E CB -0.016 29.672 29.700 -0.021 0.000 0.752 195 E HN 0.486 nan 8.360 nan 0.000 0.466 196 L N 0.762 121.989 121.223 0.007 0.000 2.093 196 L HA -0.150 4.196 4.340 0.011 0.000 0.208 196 L C 2.415 179.297 176.870 0.019 0.000 1.085 196 L CA 2.061 56.925 54.840 0.040 0.000 0.755 196 L CB -0.448 41.760 42.059 0.247 0.000 0.904 196 L HN 0.158 nan 8.230 nan 0.000 0.435 197 S N -1.231 114.354 115.700 -0.193 0.000 2.383 197 S HA -0.200 4.276 4.470 0.011 0.000 0.227 197 S C 1.999 176.474 174.600 -0.209 0.000 1.026 197 S CA 1.083 58.982 58.200 -0.501 0.000 0.981 197 S CB -0.534 62.075 63.200 -0.985 0.000 0.818 197 S HN 0.492 nan 8.310 nan 0.000 0.472 198 K N 0.393 120.698 120.400 -0.158 0.000 2.148 198 K HA 0.124 4.451 4.320 0.011 0.000 0.204 198 K C 2.306 178.879 176.600 -0.045 0.000 1.050 198 K CA 1.315 57.544 56.287 -0.095 0.000 0.942 198 K CB -0.249 32.196 32.500 -0.091 0.000 0.724 198 K HN 0.395 nan 8.250 nan 0.000 0.446 199 M N -0.525 119.042 119.600 -0.054 0.000 2.193 199 M HA -0.114 4.373 4.480 0.011 0.000 0.265 199 M C 1.551 177.860 176.300 0.015 0.000 1.071 199 M CA 1.439 56.707 55.300 -0.053 0.000 1.140 199 M CB 0.077 32.600 32.600 -0.128 0.000 1.369 199 M HN 0.067 nan 8.290 nan 0.000 0.423 200 Y N 0.235 120.561 120.300 0.045 0.000 2.274 200 Y HA -0.103 4.453 4.550 0.011 0.000 0.290 200 Y C 2.549 178.549 175.900 0.166 0.000 1.145 200 Y CA 1.146 59.290 58.100 0.074 0.000 1.203 200 Y CB -1.073 37.362 38.460 -0.042 0.000 0.984 200 Y HN 0.306 nan 8.280 nan 0.000 0.533 201 A N -0.042 122.915 122.820 0.227 0.000 1.858 201 A HA -0.108 4.219 4.320 0.011 0.000 0.216 201 A C 1.592 179.257 177.584 0.135 0.000 1.190 201 A CA 1.266 53.391 52.037 0.147 0.000 0.617 201 A CB -1.078 17.947 19.000 0.042 0.000 0.827 201 A HN 0.354 nan 8.150 nan 0.000 0.443 202 L N -1.138 120.146 121.223 0.102 0.000 2.998 202 L HA 0.346 4.692 4.340 0.011 0.000 0.234 202 L C 0.855 177.785 176.870 0.099 0.000 1.350 202 L CA -0.027 54.856 54.840 0.073 0.000 1.202 202 L CB 0.049 42.128 42.059 0.034 0.000 1.583 202 L HN 0.394 nan 8.230 nan 0.000 0.456 203 M N -0.376 119.322 119.600 0.164 0.000 2.215 203 M HA 0.340 4.827 4.480 0.011 0.000 0.391 203 M C 0.839 177.209 176.300 0.116 0.000 0.914 203 M CA 0.529 55.946 55.300 0.195 0.000 1.035 203 M CB 1.009 33.820 32.600 0.352 0.000 1.944 203 M HN 0.168 nan 8.290 nan 0.000 0.656 204 G N -0.269 108.571 108.800 0.067 0.000 2.211 204 G HA2 -0.211 3.756 3.960 0.011 0.000 0.201 204 G HA3 -0.211 3.756 3.960 0.011 0.000 0.201 204 G C -0.296 174.507 174.900 -0.161 0.000 0.997 204 G CA -0.100 44.945 45.100 -0.091 0.000 0.652 204 G HN 0.414 nan 8.290 nan 0.000 0.500 205 Y N 1.036 121.368 120.300 0.054 0.000 2.458 205 Y HA 0.705 5.262 4.550 0.011 0.000 0.322 205 Y C 0.766 176.668 175.900 0.004 0.000 1.259 205 Y CA -0.620 57.488 58.100 0.013 0.000 1.302 205 Y CB 0.711 39.150 38.460 -0.034 0.000 1.314 205 Y HN 0.029 nan 8.280 nan 0.000 0.509 206 Q N 1.684 121.576 119.800 0.152 0.000 2.274 206 Q HA 0.412 4.759 4.340 0.011 0.000 0.260 206 Q C -1.129 174.831 176.000 -0.067 0.000 0.974 206 Q CA -0.694 55.117 55.803 0.012 0.000 0.876 206 Q CB 2.582 31.283 28.738 -0.061 0.000 1.297 206 Q HN 0.450 nan 8.270 nan 0.000 0.446 207 I N 2.621 123.144 120.570 -0.079 0.000 2.312 207 I HA 0.267 4.443 4.170 0.011 0.000 0.290 207 I C -0.151 175.891 176.117 -0.125 0.000 1.008 207 I CA -0.734 60.523 61.300 -0.071 0.000 1.226 207 I CB 1.069 39.011 38.000 -0.097 0.000 1.371 207 I HN 0.215 nan 8.210 nan 0.000 0.468 208 V N 7.531 127.364 119.914 -0.136 0.000 2.347 208 V HA 0.382 4.509 4.120 0.011 0.000 0.280 208 V C 0.259 176.359 176.094 0.011 0.000 1.021 208 V CA -0.709 61.507 62.300 -0.140 0.000 0.847 208 V CB 2.022 33.686 31.823 -0.265 0.000 0.990 208 V HN 0.411 nan 8.190 nan 0.000 0.444 209 V N 5.787 125.731 119.914 0.051 0.000 2.472 209 V HA 0.585 4.712 4.120 0.011 0.000 0.290 209 V C -0.039 176.133 176.094 0.129 0.000 1.037 209 V CA -0.449 61.918 62.300 0.113 0.000 0.908 209 V CB 1.866 33.750 31.823 0.102 0.000 0.985 209 V HN 0.600 nan 8.190 nan 0.000 0.454 210 V N 3.755 123.759 119.914 0.151 0.000 2.962 210 V HA 0.885 5.012 4.120 0.011 0.000 0.313 210 V C -0.455 175.731 176.094 0.153 0.000 1.099 210 V CA 0.019 62.418 62.300 0.166 0.000 0.971 210 V CB 2.654 34.606 31.823 0.216 0.000 1.028 210 V HN 0.991 nan 8.190 nan 0.000 0.430 211 S N 2.682 118.464 115.700 0.136 0.000 2.556 211 S HA 0.702 5.179 4.470 0.011 0.000 0.271 211 S C 0.139 174.788 174.600 0.081 0.000 1.135 211 S CA 0.121 58.383 58.200 0.102 0.000 0.858 211 S CB 1.846 65.103 63.200 0.094 0.000 1.114 211 S HN 1.374 nan 8.310 nan 0.000 0.468 212 G N 1.816 110.647 108.800 0.050 0.000 3.936 212 G HA2 0.371 4.338 3.960 0.011 0.000 0.296 212 G HA3 0.371 4.338 3.960 0.011 0.000 0.296 212 G C -0.069 174.835 174.900 0.007 0.000 1.121 212 G CA -0.279 44.838 45.100 0.028 0.000 0.899 212 G HN 0.497 nan 8.290 nan 0.000 0.542 213 R N 0.807 121.312 120.500 0.008 0.000 2.711 213 R HA 0.409 4.756 4.340 0.011 0.000 0.284 213 R C 0.065 176.352 176.300 -0.021 0.000 0.968 213 R CA -0.846 55.237 56.100 -0.028 0.000 0.924 213 R CB 0.699 30.969 30.300 -0.051 0.000 1.162 213 R HN 0.031 nan 8.270 nan 0.000 0.465 214 E N 0.890 121.043 120.200 -0.078 0.000 2.534 214 E HA 0.004 4.361 4.350 0.011 0.000 0.264 214 E C -0.328 176.277 176.600 0.008 0.000 0.981 214 E CA 0.693 57.051 56.400 -0.069 0.000 0.948 214 E CB 0.601 30.202 29.700 -0.165 0.000 0.934 214 E HN 0.520 nan 8.360 nan 0.000 0.459 222 T N -2.277 112.328 114.554 0.085 0.000 3.252 222 T HA 0.499 4.856 4.350 0.011 0.000 0.286 222 T C 1.306 176.078 174.700 0.120 0.000 1.013 222 T CA 0.638 62.799 62.100 0.102 0.000 0.914 222 T CB 0.819 69.722 68.868 0.058 0.000 1.131 222 T HN 0.299 nan 8.240 nan 0.000 0.529 223 K N 0.415 120.851 120.400 0.061 0.000 2.305 223 K HA 0.228 4.555 4.320 0.011 0.000 0.199 223 K C 1.532 178.123 176.600 -0.014 0.000 1.047 223 K CA 0.387 56.663 56.287 -0.019 0.000 0.976 223 K CB -1.171 31.240 32.500 -0.148 0.000 0.765 223 K HN 0.601 nan 8.250 nan 0.000 0.474 224 Y N -0.777 119.574 120.300 0.085 0.000 2.497 224 Y HA -0.060 4.491 4.550 0.002 0.000 0.292 224 Y C 2.220 178.182 175.900 0.104 0.000 1.137 224 Y CA 0.869 59.013 58.100 0.073 0.000 1.285 224 Y CB -0.416 38.079 38.460 0.059 0.000 0.991 224 Y HN 0.481 nan 8.280 nan 0.000 0.556 225 Y N 1.099 121.495 120.300 0.160 0.000 2.114 225 Y HA -0.200 4.356 4.550 0.010 0.000 0.284 225 Y C 2.215 178.167 175.900 0.086 0.000 1.143 225 Y CA 1.575 59.738 58.100 0.105 0.000 1.135 225 Y CB -0.275 38.230 38.460 0.075 0.000 0.980 225 Y HN -0.132 nan 8.280 nan 0.000 0.499 226 R N -0.260 120.168 120.500 -0.120 0.000 2.316 226 R HA -0.086 4.261 4.340 0.011 0.000 0.202 226 R C 2.113 178.362 176.300 -0.083 0.000 1.029 226 R CA 0.705 56.687 56.100 -0.196 0.000 1.018 226 R CB -0.245 30.015 30.300 -0.065 0.000 0.888 226 R HN 0.454 nan 8.270 nan 0.000 0.471 227 M N 0.056 119.648 119.600 -0.014 0.000 2.349 227 M HA -0.056 4.430 4.480 0.011 0.000 0.266 227 M C 0.993 177.328 176.300 0.058 0.000 1.076 227 M CA 1.484 56.804 55.300 0.032 0.000 1.126 227 M CB 0.048 32.685 32.600 0.061 0.000 1.392 227 M HN -0.048 nan 8.290 nan 0.000 0.440 228 T N -0.662 113.910 114.554 0.030 0.000 2.939 228 T HA 0.005 4.362 4.350 0.011 0.000 0.254 228 T C 1.836 176.580 174.700 0.073 0.000 1.041 228 T CA 0.718 62.852 62.100 0.057 0.000 1.142 228 T CB -0.032 68.859 68.868 0.038 0.000 0.874 228 T HN 0.392 nan 8.240 nan 0.000 0.452 229 R N 1.163 121.610 120.500 -0.088 0.000 2.115 229 R HA 0.076 4.423 4.340 0.011 0.000 0.230 229 R C 2.261 178.542 176.300 -0.033 0.000 1.111 229 R CA 1.062 57.094 56.100 -0.112 0.000 0.976 229 R CB -0.002 30.104 30.300 -0.325 0.000 0.870 229 R HN 0.184 nan 8.270 nan 0.000 0.445 230 K N -1.002 119.393 120.400 -0.008 0.000 2.365 230 K HA -0.163 4.164 4.320 0.011 0.000 0.199 230 K C 1.364 177.999 176.600 0.059 0.000 1.045 230 K CA 0.913 57.207 56.287 0.011 0.000 0.962 230 K CB 0.002 32.511 32.500 0.014 0.000 0.759 230 K HN 0.260 nan 8.250 nan 0.000 0.469 231 W N -0.246 121.024 121.300 -0.051 0.000 2.539 231 W HA -0.090 4.578 4.660 0.014 0.000 0.299 231 W C 1.442 177.938 176.519 -0.039 0.000 1.165 231 W CA 0.482 57.806 57.345 -0.034 0.000 1.400 231 W CB -0.179 29.269 29.460 -0.021 0.000 1.123 231 W HN -0.291 nan 8.180 nan 0.000 0.533 232 V N 0.832 120.849 119.914 0.172 0.000 2.332 232 V HA -0.312 3.815 4.120 0.011 0.000 0.248 232 V C 2.046 178.048 176.094 -0.153 0.000 1.055 232 V CA 2.490 64.794 62.300 0.007 0.000 1.038 232 V CB -0.980 30.932 31.823 0.148 0.000 0.651 232 V HN 0.275 nan 8.190 nan 0.000 0.450 233 E N -0.527 119.610 120.200 -0.104 0.000 2.060 233 E HA -0.142 4.215 4.350 0.011 0.000 0.189 233 E C 1.896 178.412 176.600 -0.141 0.000 0.974 233 E CA 1.117 57.450 56.400 -0.111 0.000 0.808 233 E CB 0.091 29.749 29.700 -0.070 0.000 0.768 233 E HN 0.622 nan 8.360 nan 0.000 0.453 234 D N 0.012 120.326 120.400 -0.143 0.000 2.202 234 D HA -0.016 4.631 4.640 0.011 0.000 0.214 234 D C 2.120 178.297 176.300 -0.206 0.000 0.967 234 D CA 0.723 54.638 54.000 -0.141 0.000 0.871 234 D CB 0.091 40.837 40.800 -0.090 0.000 1.020 234 D HN 0.211 nan 8.370 nan 0.000 0.474 235 I N 1.379 121.769 120.570 -0.301 0.000 2.406 235 I HA -0.114 4.063 4.170 0.011 0.000 0.249 235 I C 2.481 178.271 176.117 -0.546 0.000 1.122 235 I CA 0.710 61.772 61.300 -0.396 0.000 1.431 235 I CB -0.071 37.674 38.000 -0.425 0.000 1.087 235 I HN -0.102 nan 8.210 nan 0.000 0.424 236 A N 0.258 122.618 122.820 -0.766 0.000 1.911 236 A HA 0.297 4.624 4.320 0.011 0.000 0.212 236 A C 1.944 179.301 177.584 -0.378 0.000 1.189 236 A CA 1.054 52.671 52.037 -0.700 0.000 0.639 236 A CB -0.554 17.862 19.000 -0.972 0.000 0.839 236 A HN 0.519 nan 8.150 nan 0.000 0.449 237 G N -1.304 107.311 108.800 -0.308 0.000 2.132 237 G HA2 -0.145 3.822 3.960 0.011 0.000 0.228 237 G HA3 -0.145 3.822 3.960 0.011 0.000 0.228 237 G C 0.038 174.828 174.900 -0.183 0.000 1.000 237 G CA 0.026 45.003 45.100 -0.205 0.000 0.693 237 G HN 0.852 nan 8.290 nan 0.000 0.515 238 V N 1.125 120.916 119.914 -0.205 0.000 2.470 238 V HA 0.338 4.465 4.120 0.011 0.000 0.276 238 V C -1.354 174.652 176.094 -0.146 0.000 1.040 238 V CA -0.858 61.323 62.300 -0.199 0.000 1.008 238 V CB 1.341 33.034 31.823 -0.217 0.000 0.990 238 V HN 0.165 nan 8.190 nan 0.000 0.477 239 P HA 0.251 nan 4.420 nan 0.000 0.231 239 P C -0.265 176.993 177.300 -0.071 0.000 1.811 239 P CA -0.308 62.742 63.100 -0.082 0.000 1.051 239 P CB -0.165 31.498 31.700 -0.061 0.000 1.951 240 L N -0.537 120.645 121.223 -0.067 0.000 2.436 240 L HA 0.357 4.704 4.340 0.011 0.000 0.265 240 L C 1.204 178.065 176.870 -0.015 0.000 1.168 240 L CA -0.238 54.574 54.840 -0.047 0.000 0.815 240 L CB 0.641 42.681 42.059 -0.032 0.000 1.109 240 L HN 0.019 nan 8.230 nan 0.000 0.462 241 V N -0.139 119.769 119.914 -0.010 0.000 3.523 241 V HA 0.423 4.549 4.120 0.011 0.000 0.255 241 V C 0.534 176.679 176.094 0.085 0.000 1.226 241 V CA 0.077 62.402 62.300 0.042 0.000 1.092 241 V CB 0.210 32.072 31.823 0.065 0.000 0.817 241 V HN 0.914 nan 8.190 nan 0.000 0.458 242 M N 0.895 120.529 119.600 0.057 0.000 2.490 242 M HA 0.465 4.952 4.480 0.011 0.000 0.286 242 M C -2.252 174.105 176.300 0.096 0.000 1.185 242 M CA -0.301 55.065 55.300 0.111 0.000 0.912 242 M CB 2.598 35.312 32.600 0.189 0.000 1.744 242 M HN 0.251 nan 8.290 nan 0.000 0.494 243 Q N 3.589 123.477 119.800 0.146 0.000 2.350 243 Q HA 0.510 4.857 4.340 0.011 0.000 0.255 243 Q C -2.249 173.888 176.000 0.228 0.000 0.951 243 Q CA -0.539 55.369 55.803 0.175 0.000 0.751 243 Q CB 1.715 30.550 28.738 0.162 0.000 1.296 243 Q HN 0.875 nan 8.270 nan 0.000 0.453 244 C N 3.965 123.356 119.300 0.152 0.000 2.379 244 C HA 0.628 5.095 4.460 0.011 0.000 0.323 244 C C -0.146 174.911 174.990 0.112 0.000 1.262 244 C CA -0.426 58.632 59.018 0.068 0.000 1.581 244 C CB 1.006 28.722 27.740 -0.041 0.000 2.221 244 C HN 0.916 nan 8.230 nan 0.000 0.497 245 Q N 1.944 121.800 119.800 0.094 0.000 2.991 245 Q HA 0.551 4.897 4.340 0.011 0.000 0.322 245 Q C -0.517 175.522 176.000 0.065 0.000 0.978 245 Q CA -0.984 54.885 55.803 0.109 0.000 0.787 245 Q CB 1.057 29.892 28.738 0.162 0.000 1.492 245 Q HN 0.664 nan 8.270 nan 0.000 0.498 246 R N 0.707 121.245 120.500 0.064 0.000 2.640 246 R HA 0.012 4.359 4.340 0.011 0.000 0.270 246 R C -0.231 176.087 176.300 0.030 0.000 1.024 246 R CA 0.396 56.522 56.100 0.042 0.000 1.085 246 R CB 0.552 30.869 30.300 0.028 0.000 0.963 246 R HN 0.662 nan 8.270 nan 0.000 0.426 247 E N 1.337 121.552 120.200 0.025 0.000 3.196 247 E HA -0.054 4.303 4.350 0.011 0.000 0.268 247 E C 1.026 177.639 176.600 0.022 0.000 1.430 247 E CA -0.146 56.264 56.400 0.017 0.000 1.176 247 E CB 0.579 30.293 29.700 0.023 0.000 1.228 247 E HN 0.594 nan 8.360 nan 0.000 0.730 248 Q N -0.452 119.362 119.800 0.023 0.000 1.941 248 Q HA -0.027 4.320 4.340 0.011 0.000 0.201 248 Q C 1.206 177.220 176.000 0.022 0.000 0.982 248 Q CA 1.262 57.083 55.803 0.030 0.000 0.839 248 Q CB -0.151 28.606 28.738 0.031 0.000 0.904 248 Q HN 0.555 nan 8.270 nan 0.000 0.427 249 G N 0.992 109.803 108.800 0.019 0.000 3.949 249 G HA2 0.025 3.991 3.960 0.011 0.000 0.295 249 G HA3 0.025 3.991 3.960 0.011 0.000 0.295 249 G C -0.944 173.963 174.900 0.013 0.000 1.286 249 G CA -0.300 44.809 45.100 0.015 0.000 1.171 249 G HN 0.080 nan 8.290 nan 0.000 0.586 250 D N 1.210 121.618 120.400 0.012 0.000 2.412 250 D HA 0.186 4.833 4.640 0.011 0.000 0.224 250 D C 0.639 176.942 176.300 0.005 0.000 1.093 250 D CA -0.195 53.812 54.000 0.013 0.000 0.850 250 D CB 1.192 42.004 40.800 0.019 0.000 1.046 250 D HN 0.135 nan 8.370 nan 0.000 0.507 251 T N 0.802 115.358 114.554 0.004 0.000 3.269 251 T HA 0.303 4.660 4.350 0.011 0.000 0.269 251 T C 0.907 175.607 174.700 0.000 0.000 0.993 251 T CA -0.571 61.529 62.100 -0.001 0.000 0.909 251 T CB 0.549 69.416 68.868 -0.002 0.000 1.115 251 T HN 0.164 nan 8.240 nan 0.000 0.543 252 R N 0.809 121.311 120.500 0.004 0.000 2.611 252 R HA 0.535 4.881 4.340 0.011 0.000 0.243 252 R C 0.233 176.533 176.300 0.000 0.000 1.260 252 R CA -0.768 55.335 56.100 0.005 0.000 1.095 252 R CB 0.538 30.845 30.300 0.012 0.000 1.259 252 R HN 0.172 nan 8.270 nan 0.000 0.575 253 K N 0.239 120.640 120.400 0.001 0.000 2.118 253 K HA 0.012 4.339 4.320 0.011 0.000 0.264 253 K C 0.128 176.721 176.600 -0.012 0.000 1.000 253 K CA -0.245 56.039 56.287 -0.005 0.000 0.929 253 K CB 1.037 33.537 32.500 -0.001 0.000 1.021 253 K HN 0.339 nan 8.250 nan 0.000 0.463 254 D N 1.131 121.520 120.400 -0.019 0.000 2.221 254 D HA -0.164 4.482 4.640 0.011 0.000 0.204 254 D C 0.960 177.219 176.300 -0.067 0.000 0.982 254 D CA 1.173 55.154 54.000 -0.031 0.000 0.857 254 D CB 0.137 40.922 40.800 -0.024 0.000 0.934 254 D HN 0.520 nan 8.370 nan 0.000 0.475 255 D N -0.666 119.699 120.400 -0.058 0.000 2.088 255 D HA -0.145 4.501 4.640 0.011 0.000 0.191 255 D C 2.121 178.364 176.300 -0.096 0.000 0.992 255 D CA 1.959 55.909 54.000 -0.083 0.000 0.831 255 D CB -0.083 40.707 40.800 -0.016 0.000 0.973 255 D HN 0.182 nan 8.370 nan 0.000 0.447 256 V N -1.436 118.458 119.914 -0.034 0.000 2.719 256 V HA -0.043 4.084 4.120 0.011 0.000 0.252 256 V C 2.445 178.537 176.094 -0.003 0.000 1.065 256 V CA 0.954 63.251 62.300 -0.005 0.000 1.086 256 V CB -0.638 31.202 31.823 0.028 0.000 0.700 256 V HN 0.064 nan 8.190 nan 0.000 0.467 257 V N 0.673 120.581 119.914 -0.011 0.000 2.307 257 V HA -0.210 3.917 4.120 0.011 0.000 0.245 257 V C 2.753 178.850 176.094 0.004 0.000 1.045 257 V CA 2.548 64.855 62.300 0.012 0.000 1.024 257 V CB -0.821 31.010 31.823 0.014 0.000 0.651 257 V HN 0.514 nan 8.190 nan 0.000 0.449 258 K N -0.388 119.971 120.400 -0.067 0.000 2.283 258 K HA -0.170 4.156 4.320 0.011 0.000 0.202 258 K C 2.159 178.631 176.600 -0.213 0.000 1.048 258 K CA 1.157 57.370 56.287 -0.124 0.000 0.948 258 K CB -0.056 32.304 32.500 -0.234 0.000 0.742 258 K HN 0.534 nan 8.250 nan 0.000 0.458 259 E N 1.154 121.233 120.200 -0.200 0.000 2.112 259 E HA -0.178 4.179 4.350 0.011 0.000 0.190 259 E C 1.883 178.556 176.600 0.122 0.000 0.979 259 E CA 0.739 57.061 56.400 -0.130 0.000 0.814 259 E CB 0.253 29.939 29.700 -0.024 0.000 0.762 259 E HN 0.253 nan 8.360 nan 0.000 0.460 260 E N 0.217 120.500 120.200 0.139 0.000 2.106 260 E HA -0.159 4.198 4.350 0.011 0.000 0.192 260 E C 1.980 178.676 176.600 0.160 0.000 0.984 260 E CA 0.667 57.177 56.400 0.183 0.000 0.806 260 E CB 0.132 29.904 29.700 0.119 0.000 0.750 260 E HN 0.243 nan 8.360 nan 0.000 0.458 261 I N 0.845 121.515 120.570 0.166 0.000 2.361 261 I HA -0.215 3.962 4.170 0.011 0.000 0.251 261 I C 2.163 178.420 176.117 0.233 0.000 1.133 261 I CA 0.970 62.425 61.300 0.257 0.000 1.413 261 I CB -1.091 37.051 38.000 0.238 0.000 1.073 261 I HN 0.195 nan 8.210 nan 0.000 0.424 262 F N 0.776 120.725 119.950 -0.002 0.000 2.074 262 F HA -0.183 4.351 4.527 0.011 0.000 0.293 262 F C 2.328 178.024 175.800 -0.174 0.000 1.116 262 F CA 1.416 59.340 58.000 -0.126 0.000 1.212 262 F CB -0.702 38.114 39.000 -0.306 0.000 0.998 262 F HN -0.038 nan 8.300 nan 0.000 0.471 263 W N 0.888 122.133 121.300 -0.093 0.000 2.402 263 W HA -0.069 4.597 4.660 0.011 0.000 0.286 263 W C 2.356 178.724 176.519 -0.250 0.000 1.221 263 W CA 0.880 58.097 57.345 -0.213 0.000 1.257 263 W CB -0.236 29.203 29.460 -0.036 0.000 1.120 263 W HN -0.078 nan 8.180 nan 0.000 0.551 264 K N -1.115 119.258 120.400 -0.045 0.000 2.099 264 K HA -0.010 4.317 4.320 0.011 0.000 0.203 264 K C 1.402 177.751 176.600 -0.418 0.000 1.047 264 K CA 1.249 57.369 56.287 -0.278 0.000 0.963 264 K CB -0.219 32.020 32.500 -0.435 0.000 0.759 264 K HN 0.267 nan 8.250 nan 0.000 0.451 265 H N -0.507 118.541 119.070 -0.037 0.000 2.557 265 H HA 0.194 4.757 4.556 0.012 0.000 0.281 265 H C 1.791 177.114 175.328 -0.008 0.000 0.990 265 H CA 0.375 56.421 56.048 -0.003 0.000 1.278 265 H CB 0.452 30.274 29.762 0.100 0.000 1.451 265 H HN -0.013 nan 8.280 nan 0.000 0.516 266 I N 0.295 120.894 120.570 0.050 0.000 2.499 266 I HA 0.024 4.201 4.170 0.011 0.000 0.243 266 I C 2.553 178.576 176.117 -0.157 0.000 1.085 266 I CA 0.727 62.077 61.300 0.082 0.000 1.422 266 I CB -0.282 37.779 38.000 0.102 0.000 1.165 266 I HN 0.218 nan 8.210 nan 0.000 0.440 267 A N 2.204 124.627 122.820 -0.661 0.000 1.917 267 A HA -0.131 4.195 4.320 0.011 0.000 0.219 267 A C 0.043 177.529 177.584 -0.164 0.000 1.182 267 A CA 2.043 53.711 52.037 -0.616 0.000 0.633 267 A CB -2.052 16.359 19.000 -0.983 0.000 0.819 267 A HN 0.332 nan 8.150 nan 0.000 0.448 268 P HA -0.084 nan 4.420 nan 0.000 0.231 268 P C 0.388 177.564 177.300 -0.207 0.000 1.168 268 P CA 1.096 64.064 63.100 -0.221 0.000 0.779 268 P CB -0.114 31.395 31.700 -0.318 0.000 0.844 269 H N -1.619 117.342 119.070 -0.181 0.000 2.639 269 H HA 0.310 4.873 4.556 0.011 0.000 0.267 269 H C 0.481 175.385 175.328 -0.708 0.000 0.958 269 H CA 0.041 55.809 56.048 -0.467 0.000 1.221 269 H CB -0.065 29.307 29.762 -0.650 0.000 1.446 269 H HN 0.130 nan 8.280 nan 0.000 0.512 270 F N 0.130 120.148 119.950 0.114 0.000 2.603 270 F HA 0.271 4.805 4.527 0.011 0.000 0.317 270 F C -0.075 175.800 175.800 0.125 0.000 1.066 270 F CA -1.379 56.680 58.000 0.098 0.000 0.941 270 F CB 1.549 40.597 39.000 0.079 0.000 1.291 270 F HN -0.260 nan 8.300 nan 0.000 0.472 271 D N 1.573 122.179 120.400 0.343 0.000 2.518 271 D HA 0.303 4.950 4.640 0.011 0.000 0.230 271 D C -0.929 175.537 176.300 0.277 0.000 1.138 271 D CA -0.103 54.066 54.000 0.283 0.000 0.964 271 D CB 0.476 41.376 40.800 0.167 0.000 1.011 271 D HN 0.196 nan 8.370 nan 0.000 0.517 272 V N 5.324 125.440 119.914 0.337 0.000 2.450 272 V HA 0.034 4.161 4.120 0.011 0.000 0.281 272 V C 1.559 177.731 176.094 0.129 0.000 1.019 272 V CA 0.209 62.611 62.300 0.170 0.000 1.062 272 V CB 0.862 32.750 31.823 0.110 0.000 0.979 272 V HN 0.404 nan 8.190 nan 0.000 0.477 273 K N 3.465 123.855 120.400 -0.017 0.000 2.334 273 K HA 0.346 4.673 4.320 0.011 0.000 0.195 273 K C -0.145 176.292 176.600 -0.271 0.000 1.045 273 K CA 0.274 56.517 56.287 -0.073 0.000 1.004 273 K CB 0.619 33.116 32.500 -0.005 0.000 0.837 273 K HN 0.489 nan 8.250 nan 0.000 0.510 274 L N -1.015 119.940 121.223 -0.446 0.000 2.622 274 L HA 0.536 4.883 4.340 0.011 0.000 0.258 274 L C -2.158 174.247 176.870 -0.776 0.000 0.996 274 L CA -0.639 53.795 54.840 -0.676 0.000 0.858 274 L CB 2.115 43.596 42.059 -0.964 0.000 1.449 274 L HN -0.038 nan 8.230 nan 0.000 0.411 275 A N 3.813 126.114 122.820 -0.866 0.000 2.381 275 A HA 0.787 5.114 4.320 0.011 0.000 0.299 275 A C -1.495 175.608 177.584 -0.802 0.000 1.049 275 A CA -0.403 51.030 52.037 -1.006 0.000 0.715 275 A CB 0.967 19.038 19.000 -1.548 0.000 1.222 275 A HN 0.449 nan 8.150 nan 0.000 0.428 276 I N 3.034 123.125 120.570 -0.799 0.000 2.306 276 I HA 0.401 4.578 4.170 0.011 0.000 0.288 276 I C -0.384 175.553 176.117 -0.300 0.000 1.036 276 I CA 0.119 61.084 61.300 -0.559 0.000 1.221 276 I CB 0.648 38.103 38.000 -0.908 0.000 1.385 276 I HN 0.629 nan 8.210 nan 0.000 0.472 277 D N 3.461 123.799 120.400 -0.104 0.000 2.614 277 D HA 0.256 4.903 4.640 0.011 0.000 0.264 277 D C -0.075 176.266 176.300 0.069 0.000 1.092 277 D CA -0.174 53.850 54.000 0.039 0.000 1.071 277 D CB 3.396 44.305 40.800 0.182 0.000 1.443 277 D HN 0.501 nan 8.370 nan 0.000 0.528 278 D N -0.812 119.639 120.400 0.084 0.000 3.099 278 D HA 0.050 4.697 4.640 0.011 0.000 0.291 278 D C 0.142 176.481 176.300 0.064 0.000 1.209 278 D CA 0.024 54.066 54.000 0.070 0.000 1.032 278 D CB 0.512 41.349 40.800 0.062 0.000 1.324 278 D HN 0.075 nan 8.370 nan 0.000 0.440 279 R N 0.896 121.433 120.500 0.061 0.000 2.458 279 R HA 0.056 4.403 4.340 0.011 0.000 0.303 279 R C 0.688 177.021 176.300 0.055 0.000 1.013 279 R CA 0.503 56.631 56.100 0.047 0.000 1.026 279 R CB 0.419 30.738 30.300 0.033 0.000 0.948 279 R HN 0.153 nan 8.270 nan 0.000 0.417 280 T N 3.712 118.299 114.554 0.056 0.000 2.653 280 T HA -0.326 4.031 4.350 0.011 0.000 0.268 280 T C 1.662 176.417 174.700 0.093 0.000 1.035 280 T CA 2.138 64.283 62.100 0.075 0.000 1.154 280 T CB -0.136 68.778 68.868 0.076 0.000 0.862 280 T HN 0.776 nan 8.240 nan 0.000 0.441 281 Q N 0.696 120.549 119.800 0.089 0.000 2.170 281 Q HA -0.074 4.272 4.340 0.011 0.000 0.203 281 Q C 2.208 178.206 176.000 -0.003 0.000 0.976 281 Q CA 1.454 57.324 55.803 0.113 0.000 0.858 281 Q CB -0.624 28.170 28.738 0.094 0.000 0.907 281 Q HN 0.411 nan 8.270 nan 0.000 0.433 282 V N 0.793 120.682 119.914 -0.042 0.000 2.488 282 V HA -0.147 3.980 4.120 0.011 0.000 0.246 282 V C 2.344 178.356 176.094 -0.136 0.000 1.046 282 V CA 1.059 63.258 62.300 -0.168 0.000 1.053 282 V CB -0.064 31.703 31.823 -0.093 0.000 0.679 282 V HN 0.225 nan 8.190 nan 0.000 0.458 283 V N -0.073 119.867 119.914 0.043 0.000 2.343 283 V HA -0.191 3.935 4.120 0.011 0.000 0.247 283 V C 2.597 178.712 176.094 0.034 0.000 1.051 283 V CA 1.747 64.124 62.300 0.129 0.000 1.036 283 V CB -0.574 31.312 31.823 0.106 0.000 0.654 283 V HN 0.548 nan 8.190 nan 0.000 0.451 284 E N -0.506 119.665 120.200 -0.048 0.000 2.150 284 E HA -0.210 4.147 4.350 0.011 0.000 0.193 284 E C 2.098 178.520 176.600 -0.296 0.000 0.985 284 E CA 1.215 57.500 56.400 -0.192 0.000 0.814 284 E CB -0.260 29.285 29.700 -0.259 0.000 0.752 284 E HN 0.523 nan 8.360 nan 0.000 0.466 285 M N -0.568 118.860 119.600 -0.287 0.000 2.099 285 M HA -0.147 4.339 4.480 0.011 0.000 0.262 285 M C 1.785 177.916 176.300 -0.281 0.000 1.067 285 M CA 1.510 56.609 55.300 -0.333 0.000 1.124 285 M CB -0.449 31.893 32.600 -0.431 0.000 1.353 285 M HN 0.108 nan 8.290 nan 0.000 0.410 286 W N 0.769 121.930 121.300 -0.231 0.000 2.358 286 W HA -0.128 4.538 4.660 0.011 0.000 0.303 286 W C 2.527 178.903 176.519 -0.238 0.000 1.208 286 W CA 0.789 57.949 57.345 -0.310 0.000 1.274 286 W CB -0.508 28.762 29.460 -0.317 0.000 1.138 286 W HN 0.218 nan 8.180 nan 0.000 0.515 287 R N 0.690 121.223 120.500 0.054 0.000 2.096 287 R HA -0.147 4.200 4.340 0.011 0.000 0.235 287 R C 2.206 178.493 176.300 -0.022 0.000 1.127 287 R CA 1.816 57.919 56.100 0.004 0.000 0.968 287 R CB -0.567 29.728 30.300 -0.008 0.000 0.861 287 R HN 0.380 nan 8.270 nan 0.000 0.440 288 R N 1.275 121.735 120.500 -0.068 0.000 2.193 288 R HA -0.012 4.335 4.340 0.011 0.000 0.213 288 R C 1.955 178.268 176.300 0.021 0.000 1.055 288 R CA 1.130 57.200 56.100 -0.049 0.000 0.995 288 R CB -0.528 29.708 30.300 -0.106 0.000 0.893 288 R HN 0.343 nan 8.270 nan 0.000 0.459 289 I N -2.769 117.819 120.570 0.030 0.000 3.812 289 I HA 0.496 4.673 4.170 0.011 0.000 0.320 289 I C 0.896 177.112 176.117 0.164 0.000 1.276 289 I CA 0.424 61.801 61.300 0.128 0.000 1.164 289 I CB 0.847 38.926 38.000 0.131 0.000 1.009 289 I HN 0.302 nan 8.210 nan 0.000 0.431 290 G N 0.867 109.730 108.800 0.104 0.000 2.232 290 G HA2 -0.209 3.758 3.960 0.011 0.000 0.226 290 G HA3 -0.209 3.758 3.960 0.011 0.000 0.226 290 G C 0.181 175.140 174.900 0.098 0.000 0.996 290 G CA -0.019 45.161 45.100 0.133 0.000 0.626 290 G HN 0.287 nan 8.290 nan 0.000 0.509 291 V N 1.787 121.706 119.914 0.008 0.000 2.583 291 V HA 0.466 4.593 4.120 0.011 0.000 0.287 291 V C 0.748 176.779 176.094 -0.105 0.000 1.051 291 V CA -0.333 61.907 62.300 -0.100 0.000 1.010 291 V CB 1.716 33.344 31.823 -0.324 0.000 0.988 291 V HN 0.421 nan 8.190 nan 0.000 0.478 292 E N 2.953 123.062 120.200 -0.152 0.000 2.289 292 E HA 0.281 4.638 4.350 0.011 0.000 0.278 292 E C -1.149 175.304 176.600 -0.245 0.000 1.032 292 E CA -0.436 55.882 56.400 -0.136 0.000 0.854 292 E CB 0.823 30.449 29.700 -0.124 0.000 1.046 292 E HN 0.804 nan 8.360 nan 0.000 0.409 293 C N 5.181 124.428 119.300 -0.088 0.000 2.493 293 C HA 0.472 4.939 4.460 0.011 0.000 0.326 293 C C -1.122 174.003 174.990 0.225 0.000 1.200 293 C CA -0.760 58.222 59.018 -0.060 0.000 1.739 293 C CB 0.280 28.024 27.740 0.007 0.000 2.300 293 C HN 0.743 nan 8.230 nan 0.000 0.500 294 W N 2.292 123.514 121.300 -0.130 0.000 2.393 294 W HA 0.464 5.130 4.660 0.011 0.000 0.315 294 W C -0.025 176.450 176.519 -0.073 0.000 1.009 294 W CA -0.795 56.496 57.345 -0.090 0.000 1.313 294 W CB 0.511 29.910 29.460 -0.103 0.000 1.269 294 W HN 0.637 nan 8.180 nan 0.000 0.420 295 Q N 2.165 122.057 119.800 0.153 0.000 2.337 295 Q HA 0.219 4.566 4.340 0.011 0.000 0.255 295 Q C 1.063 177.108 176.000 0.076 0.000 0.997 295 Q CA -0.028 55.832 55.803 0.095 0.000 0.925 295 Q CB 1.469 30.252 28.738 0.076 0.000 1.212 295 Q HN 0.536 nan 8.270 nan 0.000 0.436 296 V N 1.299 121.260 119.914 0.078 0.000 3.041 296 V HA 0.318 4.445 4.120 0.011 0.000 0.260 296 V C 0.477 176.601 176.094 0.049 0.000 1.105 296 V CA 1.101 63.442 62.300 0.069 0.000 1.125 296 V CB -0.661 31.215 31.823 0.090 0.000 0.730 296 V HN 0.640 nan 8.190 nan 0.000 0.479 297 A N -0.867 121.980 122.820 0.046 0.000 2.557 297 A HA 0.707 5.034 4.320 0.011 0.000 0.292 297 A C -0.279 177.324 177.584 0.032 0.000 1.139 297 A CA -0.147 51.911 52.037 0.035 0.000 0.665 297 A CB 0.723 19.745 19.000 0.037 0.000 1.285 297 A HN 0.135 nan 8.150 nan 0.000 0.433 298 S N 0.503 116.218 115.700 0.024 0.000 2.429 298 S HA 0.429 4.906 4.470 0.011 0.000 0.292 298 S C 0.621 175.235 174.600 0.024 0.000 1.183 298 S CA 0.448 58.661 58.200 0.022 0.000 1.088 298 S CB 0.243 63.452 63.200 0.015 0.000 1.018 298 S HN 1.326 nan 8.310 nan 0.000 0.511 299 G N 2.535 111.352 108.800 0.029 0.000 4.873 299 G HA2 0.342 4.309 3.960 0.011 0.000 0.314 299 G HA3 0.342 4.309 3.960 0.011 0.000 0.314 299 G C -0.880 174.035 174.900 0.025 0.000 1.426 299 G CA -0.738 44.379 45.100 0.029 0.000 1.136 299 G HN 0.567 nan 8.290 nan 0.000 0.589 300 D N 1.440 121.850 120.400 0.017 0.000 2.522 300 D HA 0.487 5.133 4.640 0.011 0.000 0.218 300 D C -0.159 176.141 176.300 0.001 0.000 1.149 300 D CA -0.045 53.961 54.000 0.010 0.000 0.981 300 D CB 0.062 40.865 40.800 0.006 0.000 1.041 300 D HN 0.445 nan 8.370 nan 0.000 0.518 301 F N 0.000 119.951 119.950 0.001 0.000 2.286 301 F HA 0.000 4.534 4.527 0.011 0.000 0.279 301 F CA 0.000 57.996 58.000 -0.006 0.000 1.383 301 F CB 0.000 38.997 39.000 -0.006 0.000 1.145 301 F HN 0.000 nan 8.300 nan 0.000 0.574