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 11as_1_B DATA FIRST_RESID 4 DATA SEQUENCE AYIAKQRQIS FVKSHFSRQL EERLGLIEVQ APILSRVGDG TQDNLSGAEK DATA SEQUENCE AVQVKVKALP DAQFEVVHSL AKWKRQTLGQ HDFSAGEGLY THMKALRPDE DATA SEQUENCE DRLSPLHSVY VDQWDWERVM GDGERQFSTL KSTVEAIWAG IKATEAAVSE DATA SEQUENCE EFGLAPFLPD QIHFVHSQEL LSRYPDLDAK GRERAIAKDL GAVFLVGIGG DATA SEQUENCE KLSDGHRHDV RAPDYDDWST PSELGHAGLN GDILVWNPVL EDAFELSSMG DATA SEQUENCE IRVDADTLKH QLALTGDEDR LELEWHQALL RGEMPQTIGG GIGQSRLTML DATA SEQUENCE LLQLPHIGQV QAGVWPAAVR ESVPSLL 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 4 A HA 0.000 nan 4.320 nan 0.000 0.244 4 A C 0.000 177.628 177.584 0.073 0.000 1.274 4 A CA 0.000 52.066 52.037 0.049 0.000 0.836 4 A CB 0.000 19.030 19.000 0.051 0.000 0.831 5 Y N 2.028 122.320 120.300 -0.014 0.000 2.049 5 Y HA -0.227 4.323 4.550 -0.000 0.000 0.277 5 Y C 2.175 178.073 175.900 -0.005 0.000 1.143 5 Y CA 2.943 61.038 58.100 -0.010 0.000 1.115 5 Y CB -0.509 37.949 38.460 -0.004 0.000 0.975 5 Y HN 0.395 nan 8.280 nan 0.000 0.487 6 I N 0.999 121.671 120.570 0.170 0.000 2.143 6 I HA -0.386 3.784 4.170 -0.000 0.000 0.245 6 I C 2.639 178.746 176.117 -0.017 0.000 1.068 6 I CA 2.018 63.358 61.300 0.066 0.000 1.326 6 I CB -1.496 36.569 38.000 0.107 0.000 1.028 6 I HN 0.296 nan 8.210 nan 0.000 0.412 7 A N 0.516 123.329 122.820 -0.011 0.000 1.898 7 A HA -0.203 4.117 4.320 -0.000 0.000 0.216 7 A C 2.440 179.954 177.584 -0.117 0.000 1.181 7 A CA 1.838 53.855 52.037 -0.032 0.000 0.620 7 A CB -0.596 18.392 19.000 -0.019 0.000 0.819 7 A HN 0.483 nan 8.150 nan 0.000 0.442 8 K N -0.941 119.373 120.400 -0.144 0.000 2.365 8 K HA -0.090 4.230 4.320 -0.000 0.000 0.199 8 K C 1.756 178.238 176.600 -0.196 0.000 1.045 8 K CA 0.867 57.039 56.287 -0.192 0.000 0.962 8 K CB -0.039 32.370 32.500 -0.153 0.000 0.759 8 K HN 0.336 nan 8.250 nan 0.000 0.469 9 Q N 0.463 120.131 119.800 -0.220 0.000 2.245 9 Q HA -0.027 4.313 4.340 -0.000 0.000 0.201 9 Q C 1.543 177.503 176.000 -0.066 0.000 0.955 9 Q CA 1.054 56.736 55.803 -0.203 0.000 0.870 9 Q CB 0.219 28.775 28.738 -0.303 0.000 0.945 9 Q HN 0.346 nan 8.270 nan 0.000 0.461 10 R N -0.168 120.314 120.500 -0.030 0.000 2.297 10 R HA 0.073 4.413 4.340 -0.000 0.000 0.197 10 R C 1.945 178.330 176.300 0.142 0.000 0.943 10 R CA 0.168 56.319 56.100 0.084 0.000 1.038 10 R CB 0.295 30.664 30.300 0.114 0.000 0.957 10 R HN 0.324 nan 8.270 nan 0.000 0.484 11 Q N 0.512 120.255 119.800 -0.094 0.000 2.089 11 Q HA 0.006 4.346 4.340 -0.000 0.000 0.195 11 Q C 2.069 178.100 176.000 0.053 0.000 0.963 11 Q CA 1.023 56.643 55.803 -0.305 0.000 0.834 11 Q CB 0.089 28.408 28.738 -0.698 0.000 0.906 11 Q HN 0.281 nan 8.270 nan 0.000 0.452 12 I N 0.533 121.118 120.570 0.025 0.000 2.179 12 I HA -0.266 3.904 4.170 -0.000 0.000 0.242 12 I C 2.294 178.523 176.117 0.187 0.000 1.088 12 I CA 0.884 62.243 61.300 0.099 0.000 1.357 12 I CB -0.296 37.730 38.000 0.045 0.000 1.051 12 I HN 0.069 nan 8.210 nan 0.000 0.409 13 S N 0.499 116.304 115.700 0.175 0.000 2.400 13 S HA -0.207 4.263 4.470 -0.000 0.000 0.232 13 S C 1.827 176.605 174.600 0.296 0.000 1.025 13 S CA 1.534 59.857 58.200 0.205 0.000 0.993 13 S CB -0.412 62.887 63.200 0.166 0.000 0.808 13 S HN 0.415 nan 8.310 nan 0.000 0.478 14 F N 1.909 121.989 119.950 0.217 0.000 2.098 14 F HA -0.081 4.446 4.527 -0.000 0.000 0.294 14 F C 2.142 178.117 175.800 0.292 0.000 1.107 14 F CA 1.000 59.166 58.000 0.275 0.000 1.234 14 F CB -0.549 38.704 39.000 0.420 0.000 1.002 14 F HN -0.061 nan 8.300 nan 0.000 0.472 15 V N 1.330 121.532 119.914 0.481 0.000 2.219 15 V HA -0.390 3.730 4.120 -0.000 0.000 0.248 15 V C 2.373 178.676 176.094 0.350 0.000 1.053 15 V CA 2.507 65.022 62.300 0.358 0.000 1.009 15 V CB -0.891 31.116 31.823 0.307 0.000 0.636 15 V HN 0.287 nan 8.190 nan 0.000 0.445 16 K N -0.212 120.441 120.400 0.422 0.000 2.113 16 K HA -0.190 4.130 4.320 -0.000 0.000 0.208 16 K C 2.392 179.304 176.600 0.521 0.000 1.047 16 K CA 1.799 58.462 56.287 0.627 0.000 0.928 16 K CB -0.361 32.403 32.500 0.441 0.000 0.716 16 K HN 0.354 nan 8.250 nan 0.000 0.446 17 S N -0.378 115.488 115.700 0.275 0.000 2.470 17 S HA -0.082 4.388 4.470 -0.000 0.000 0.225 17 S C 1.677 176.264 174.600 -0.022 0.000 1.006 17 S CA 0.581 58.864 58.200 0.139 0.000 0.934 17 S CB -0.060 63.181 63.200 0.067 0.000 0.778 17 S HN 0.385 nan 8.310 nan 0.000 0.517 18 H N -0.842 118.137 119.070 -0.152 0.000 2.403 18 H HA 0.097 4.653 4.556 -0.000 0.000 0.298 18 H C 1.744 176.978 175.328 -0.158 0.000 1.059 18 H CA 1.490 57.397 56.048 -0.234 0.000 1.363 18 H CB -0.097 29.449 29.762 -0.360 0.000 1.410 18 H HN 0.383 nan 8.280 nan 0.000 0.528 19 F N 0.585 120.471 119.950 -0.108 0.000 2.128 19 F HA -0.123 4.403 4.527 -0.000 0.000 0.295 19 F C 2.538 177.985 175.800 -0.588 0.000 1.100 19 F CA 1.353 59.105 58.000 -0.413 0.000 1.260 19 F CB -0.623 37.929 39.000 -0.747 0.000 1.009 19 F HN 0.044 nan 8.300 nan 0.000 0.476 20 S N 0.199 115.679 115.700 -0.367 0.000 2.392 20 S HA -0.290 4.180 4.470 -0.000 0.000 0.232 20 S C 2.174 176.530 174.600 -0.407 0.000 1.041 20 S CA 1.681 59.697 58.200 -0.306 0.000 1.026 20 S CB -0.490 62.939 63.200 0.381 0.000 0.845 20 S HN 0.410 nan 8.310 nan 0.000 0.465 21 R N 0.485 120.803 120.500 -0.303 0.000 2.153 21 R HA 0.006 4.346 4.340 -0.000 0.000 0.218 21 R C 1.973 178.045 176.300 -0.380 0.000 1.072 21 R CA 0.650 56.581 56.100 -0.282 0.000 0.990 21 R CB -0.067 30.070 30.300 -0.271 0.000 0.889 21 R HN 0.268 nan 8.270 nan 0.000 0.452 22 Q N 0.840 120.332 119.800 -0.513 0.000 2.084 22 Q HA -0.130 4.210 4.340 -0.000 0.000 0.202 22 Q C 2.097 177.712 176.000 -0.642 0.000 0.978 22 Q CA 1.109 56.583 55.803 -0.548 0.000 0.844 22 Q CB -0.247 28.101 28.738 -0.651 0.000 0.898 22 Q HN 0.390 nan 8.270 nan 0.000 0.426 23 L N 0.597 121.283 121.223 -0.895 0.000 2.362 23 L HA -0.142 4.198 4.340 -0.000 0.000 0.219 23 L C 1.793 178.368 176.870 -0.491 0.000 1.134 23 L CA 1.034 55.373 54.840 -0.836 0.000 0.807 23 L CB -0.164 41.219 42.059 -1.126 0.000 0.927 23 L HN 0.325 nan 8.230 nan 0.000 0.447 24 E N -0.631 119.354 120.200 -0.359 0.000 2.276 24 E HA -0.128 4.222 4.350 -0.000 0.000 0.193 24 E C 1.684 178.214 176.600 -0.118 0.000 0.983 24 E CA 0.393 56.718 56.400 -0.126 0.000 0.861 24 E CB 0.379 30.056 29.700 -0.039 0.000 0.817 24 E HN 0.438 nan 8.360 nan 0.000 0.485 25 E N 0.240 120.332 120.200 -0.180 0.000 2.057 25 E HA -0.027 4.323 4.350 -0.000 0.000 0.190 25 E C 1.976 178.491 176.600 -0.140 0.000 0.969 25 E CA 0.406 56.722 56.400 -0.140 0.000 0.812 25 E CB 0.282 29.891 29.700 -0.153 0.000 0.777 25 E HN -0.101 nan 8.360 nan 0.000 0.455 26 R N 0.366 120.748 120.500 -0.196 0.000 2.070 26 R HA 0.012 4.352 4.340 -0.000 0.000 0.232 26 R C 2.035 178.237 176.300 -0.163 0.000 1.138 26 R CA 1.179 57.169 56.100 -0.182 0.000 0.936 26 R CB -0.445 29.712 30.300 -0.237 0.000 0.839 26 R HN 0.158 nan 8.270 nan 0.000 0.429 27 L N -0.608 120.486 121.223 -0.215 0.000 2.592 27 L HA 0.263 4.603 4.340 -0.000 0.000 0.227 27 L C 0.550 177.382 176.870 -0.064 0.000 1.127 27 L CA 0.369 55.104 54.840 -0.175 0.000 0.884 27 L CB -0.177 41.688 42.059 -0.323 0.000 1.065 27 L HN 0.547 nan 8.230 nan 0.000 0.457 28 G N 1.496 110.265 108.800 -0.051 0.000 2.314 28 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.292 28 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.292 28 G C -0.359 174.595 174.900 0.090 0.000 1.059 28 G CA -0.132 44.978 45.100 0.017 0.000 0.982 28 G HN 0.098 nan 8.290 nan 0.000 0.505 29 L N 0.247 121.534 121.223 0.106 0.000 2.325 29 L HA 0.768 5.108 4.340 -0.000 0.000 0.279 29 L C 0.938 177.992 176.870 0.307 0.000 1.054 29 L CA -1.346 53.645 54.840 0.252 0.000 0.804 29 L CB 1.511 43.774 42.059 0.340 0.000 1.200 29 L HN 0.413 nan 8.230 nan 0.000 0.436 30 I N -1.670 119.073 120.570 0.288 0.000 2.676 30 I HA 0.558 4.728 4.170 -0.000 0.000 0.309 30 I C 0.058 176.178 176.117 0.005 0.000 0.990 30 I CA -0.674 60.745 61.300 0.198 0.000 1.168 30 I CB 1.430 39.525 38.000 0.159 0.000 1.343 30 I HN 0.563 nan 8.210 nan 0.000 0.482 31 E N 2.948 123.052 120.200 -0.160 0.000 2.313 31 E HA 0.537 4.887 4.350 -0.000 0.000 0.272 31 E C -1.545 174.956 176.600 -0.164 0.000 1.038 31 E CA -0.568 55.536 56.400 -0.492 0.000 0.863 31 E CB 1.841 31.340 29.700 -0.336 0.000 1.060 31 E HN 0.574 nan 8.360 nan 0.000 0.402 32 V N 3.730 123.563 119.914 -0.134 0.000 2.888 32 V HA 0.127 4.246 4.120 -0.000 0.000 0.309 32 V C -0.940 175.191 176.094 0.062 0.000 1.114 32 V CA -0.969 61.355 62.300 0.039 0.000 0.940 32 V CB 2.253 34.163 31.823 0.146 0.000 1.021 32 V HN 0.664 nan 8.190 nan 0.000 0.426 33 Q N 2.799 122.647 119.800 0.079 0.000 2.327 33 Q HA 0.704 5.044 4.340 -0.000 0.000 0.254 33 Q C -0.090 175.919 176.000 0.015 0.000 0.952 33 Q CA -0.103 55.722 55.803 0.038 0.000 0.884 33 Q CB 1.617 30.371 28.738 0.026 0.000 1.224 33 Q HN 0.862 nan 8.270 nan 0.000 0.422 34 A N 3.312 126.055 122.820 -0.129 0.000 2.374 34 A HA 0.754 5.074 4.320 -0.000 0.000 0.317 34 A C -2.275 175.074 177.584 -0.392 0.000 1.094 34 A CA -1.480 50.304 52.037 -0.422 0.000 0.765 34 A CB 0.578 19.346 19.000 -0.387 0.000 1.268 34 A HN 0.493 nan 8.150 nan 0.000 0.438 35 P HA 0.298 nan 4.420 nan 0.000 0.270 35 P C 0.222 177.351 177.300 -0.286 0.000 1.223 35 P CA -0.116 62.751 63.100 -0.388 0.000 0.785 35 P CB 0.644 32.063 31.700 -0.469 0.000 0.923 36 I N -0.310 120.150 120.570 -0.183 0.000 4.240 36 I HA 0.230 4.400 4.170 -0.000 0.000 0.331 36 I C -0.796 175.258 176.117 -0.104 0.000 1.381 36 I CA 0.084 61.306 61.300 -0.131 0.000 1.136 36 I CB 0.371 38.316 38.000 -0.091 0.000 1.137 36 I HN 0.105 nan 8.210 nan 0.000 0.411 37 L N 0.832 121.994 121.223 -0.102 0.000 2.376 37 L HA 0.467 4.807 4.340 -0.000 0.000 0.275 37 L C -0.374 176.512 176.870 0.027 0.000 0.987 37 L CA -0.424 54.391 54.840 -0.041 0.000 0.828 37 L CB 1.919 43.928 42.059 -0.085 0.000 1.249 37 L HN -0.073 nan 8.230 nan 0.000 0.409 38 S N 2.087 117.828 115.700 0.069 0.000 2.541 38 S HA 0.477 4.947 4.470 -0.000 0.000 0.283 38 S C -0.126 174.604 174.600 0.217 0.000 1.196 38 S CA -0.538 57.724 58.200 0.105 0.000 1.062 38 S CB 1.604 64.820 63.200 0.026 0.000 1.009 38 S HN 0.477 nan 8.310 nan 0.000 0.502 39 R N 1.786 122.405 120.500 0.198 0.000 2.490 39 R HA 0.388 4.728 4.340 -0.000 0.000 0.278 39 R C -1.027 175.222 176.300 -0.086 0.000 1.069 39 R CA -0.307 55.782 56.100 -0.018 0.000 1.080 39 R CB 0.436 30.741 30.300 0.008 0.000 1.030 39 R HN 0.428 nan 8.270 nan 0.000 0.491 40 V N 4.195 123.985 119.914 -0.207 0.000 2.461 40 V HA 0.378 4.498 4.120 -0.000 0.000 0.275 40 V C 1.099 177.147 176.094 -0.076 0.000 1.047 40 V CA 0.848 63.080 62.300 -0.112 0.000 0.955 40 V CB 1.017 32.764 31.823 -0.127 0.000 0.988 40 V HN 1.087 nan 8.190 nan 0.000 0.471 41 G N 4.090 112.884 108.800 -0.009 0.000 2.144 41 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.218 41 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.218 41 G C 0.328 175.264 174.900 0.060 0.000 0.988 41 G CA 0.279 45.392 45.100 0.022 0.000 0.659 41 G HN 0.758 nan 8.290 nan 0.000 0.522 42 D N -0.636 119.808 120.400 0.072 0.000 2.338 42 D HA 0.378 5.018 4.640 -0.000 0.000 0.208 42 D C 2.164 178.565 176.300 0.168 0.000 0.997 42 D CA 1.870 55.934 54.000 0.107 0.000 0.880 42 D CB -0.198 40.659 40.800 0.095 0.000 0.980 42 D HN 1.333 nan 8.370 nan 0.000 0.509 43 G N -0.309 108.593 108.800 0.170 0.000 2.179 43 G HA2 -0.365 3.594 3.960 -0.000 0.000 0.260 43 G HA3 -0.365 3.594 3.960 -0.000 0.000 0.260 43 G C 1.332 176.219 174.900 -0.023 0.000 0.977 43 G CA 1.351 46.578 45.100 0.212 0.000 0.641 43 G HN 0.441 nan 8.290 nan 0.000 0.533 44 T N -2.043 112.491 114.554 -0.035 0.000 2.937 44 T HA 0.236 4.585 4.350 -0.000 0.000 0.260 44 T C 1.205 175.796 174.700 -0.181 0.000 1.051 44 T CA 1.296 63.277 62.100 -0.198 0.000 1.141 44 T CB 0.007 68.882 68.868 0.011 0.000 0.879 44 T HN 0.691 nan 8.240 nan 0.000 0.459 45 Q N 2.884 122.651 119.800 -0.057 0.000 2.263 45 Q HA 0.072 4.412 4.340 -0.000 0.000 0.289 45 Q C -0.529 175.465 176.000 -0.009 0.000 1.061 45 Q CA -0.014 55.775 55.803 -0.024 0.000 0.927 45 Q CB 0.181 28.926 28.738 0.012 0.000 1.154 45 Q HN 0.313 nan 8.270 nan 0.000 0.378 46 D N 3.028 123.427 120.400 -0.002 0.000 2.401 46 D HA -0.012 4.628 4.640 -0.000 0.000 0.254 46 D C -0.193 176.212 176.300 0.175 0.000 1.192 46 D CA 0.238 54.272 54.000 0.057 0.000 0.885 46 D CB 0.541 41.329 40.800 -0.019 0.000 1.147 46 D HN 0.646 nan 8.370 nan 0.000 0.478 47 N N 5.042 123.842 118.700 0.166 0.000 2.270 47 N HA -0.008 4.732 4.740 -0.000 0.000 0.198 47 N C 0.829 176.357 175.510 0.030 0.000 1.117 47 N CA -0.334 52.796 53.050 0.133 0.000 0.845 47 N CB 0.323 38.881 38.487 0.118 0.000 0.980 47 N HN 0.338 nan 8.380 nan 0.000 0.486 48 L N 0.630 121.862 121.223 0.016 0.000 4.368 48 L HA -0.433 3.907 4.340 -0.000 0.000 0.053 48 L C 2.189 179.038 176.870 -0.034 0.000 3.514 48 L CA 2.543 57.364 54.840 -0.032 0.000 1.392 48 L CB -2.287 39.666 42.059 -0.178 0.000 3.062 48 L HN 0.386 nan 8.230 nan 0.000 0.818 49 S N -0.173 115.483 115.700 -0.073 0.000 2.458 49 S HA 0.314 4.784 4.470 -0.000 0.000 0.223 49 S C 1.404 175.982 174.600 -0.037 0.000 1.019 49 S CA 1.659 59.817 58.200 -0.070 0.000 0.937 49 S CB 0.806 63.953 63.200 -0.089 0.000 0.788 49 S HN 1.898 nan 8.310 nan 0.000 0.511 50 G N 0.339 109.127 108.800 -0.019 0.000 2.179 50 G HA2 -0.129 3.831 3.960 -0.000 0.000 0.220 50 G HA3 -0.129 3.831 3.960 -0.000 0.000 0.220 50 G C 0.852 175.752 174.900 -0.000 0.000 0.990 50 G CA 0.170 45.273 45.100 0.006 0.000 0.646 50 G HN 1.112 nan 8.290 nan 0.000 0.517 51 A N -0.029 122.778 122.820 -0.021 0.000 1.901 51 A HA 0.564 4.884 4.320 -0.000 0.000 0.210 51 A C 0.982 178.562 177.584 -0.006 0.000 1.208 51 A CA 1.441 53.467 52.037 -0.020 0.000 0.644 51 A CB -0.036 18.941 19.000 -0.039 0.000 0.863 51 A HN 0.507 nan 8.150 nan 0.000 0.454 52 E N 0.873 121.061 120.200 -0.020 0.000 2.376 52 E HA 0.348 4.698 4.350 -0.000 0.000 0.266 52 E C -0.211 176.460 176.600 0.118 0.000 1.009 52 E CA 0.066 56.473 56.400 0.010 0.000 0.902 52 E CB 0.564 30.207 29.700 -0.095 0.000 0.972 52 E HN 0.275 nan 8.360 nan 0.000 0.439 53 K N 1.493 121.963 120.400 0.115 0.000 2.118 53 K HA 0.594 4.913 4.320 -0.000 0.000 0.267 53 K C -0.866 175.810 176.600 0.127 0.000 0.991 53 K CA -0.471 55.882 56.287 0.109 0.000 0.916 53 K CB 1.114 33.642 32.500 0.048 0.000 1.041 53 K HN 0.562 nan 8.250 nan 0.000 0.455 54 A N 2.604 125.417 122.820 -0.012 0.000 2.282 54 A HA 0.445 4.765 4.320 -0.000 0.000 0.319 54 A C -0.756 176.762 177.584 -0.111 0.000 1.121 54 A CA -0.816 51.081 52.037 -0.234 0.000 0.836 54 A CB 0.818 19.535 19.000 -0.472 0.000 1.146 54 A HN 0.526 nan 8.150 nan 0.000 0.494 55 V N 2.495 122.342 119.914 -0.112 0.000 2.557 55 V HA -0.013 4.107 4.120 -0.000 0.000 0.301 55 V C 0.225 176.294 176.094 -0.043 0.000 1.026 55 V CA 0.567 62.833 62.300 -0.057 0.000 1.137 55 V CB 0.214 32.008 31.823 -0.048 0.000 0.917 55 V HN 0.797 nan 8.190 nan 0.000 0.484 56 Q N 3.827 123.615 119.800 -0.019 0.000 2.771 56 Q HA 0.255 4.595 4.340 -0.000 0.000 0.239 56 Q C -0.228 175.784 176.000 0.021 0.000 1.231 56 Q CA -0.298 55.504 55.803 -0.002 0.000 1.056 56 Q CB 1.283 30.019 28.738 -0.003 0.000 1.284 56 Q HN 0.693 nan 8.270 nan 0.000 0.558 57 V N 1.607 121.544 119.914 0.039 0.000 2.508 57 V HA 0.206 4.326 4.120 -0.000 0.000 0.281 57 V C -0.407 175.755 176.094 0.113 0.000 1.041 57 V CA -0.313 62.019 62.300 0.054 0.000 1.016 57 V CB 0.347 32.188 31.823 0.030 0.000 0.984 57 V HN 0.488 nan 8.190 nan 0.000 0.478 58 K N 5.959 126.409 120.400 0.084 0.000 2.293 58 K HA 0.658 4.978 4.320 -0.000 0.000 0.267 58 K C -1.064 175.591 176.600 0.091 0.000 1.010 58 K CA -0.732 55.624 56.287 0.114 0.000 0.875 58 K CB 1.815 34.356 32.500 0.068 0.000 1.106 58 K HN 0.471 nan 8.250 nan 0.000 0.450 59 V N 4.926 124.921 119.914 0.135 0.000 2.408 59 V HA 0.018 4.138 4.120 -0.000 0.000 0.267 59 V C 1.532 177.664 176.094 0.063 0.000 1.047 59 V CA -0.431 61.898 62.300 0.048 0.000 0.937 59 V CB 0.634 32.429 31.823 -0.045 0.000 0.999 59 V HN 0.900 nan 8.190 nan 0.000 0.472 60 K N 4.814 125.232 120.400 0.030 0.000 2.211 60 K HA -0.090 4.230 4.320 -0.000 0.000 0.203 60 K C 1.527 178.145 176.600 0.029 0.000 1.050 60 K CA 1.759 58.063 56.287 0.029 0.000 0.945 60 K CB 0.007 32.516 32.500 0.014 0.000 0.732 60 K HN 0.628 nan 8.250 nan 0.000 0.451 61 A N 1.492 124.324 122.820 0.020 0.000 2.208 61 A HA 0.176 4.496 4.320 -0.000 0.000 0.209 61 A C 0.902 178.510 177.584 0.041 0.000 1.161 61 A CA 0.099 52.148 52.037 0.020 0.000 0.782 61 A CB -0.153 18.849 19.000 0.003 0.000 0.816 61 A HN 0.322 nan 8.150 nan 0.000 0.477 62 L N -1.169 120.098 121.223 0.072 0.000 2.529 62 L HA 0.298 4.638 4.340 -0.000 0.000 0.246 62 L C -2.376 174.576 176.870 0.137 0.000 1.394 62 L CA -1.573 53.340 54.840 0.122 0.000 0.906 62 L CB 1.224 43.405 42.059 0.203 0.000 1.170 62 L HN -0.041 nan 8.230 nan 0.000 0.501 63 P HA -0.097 nan 4.420 nan 0.000 0.214 63 P C 0.981 178.308 177.300 0.046 0.000 1.162 63 P CA 0.928 64.064 63.100 0.061 0.000 0.879 63 P CB 0.416 32.139 31.700 0.039 0.000 0.786 64 D N -0.226 120.197 120.400 0.038 0.000 2.268 64 D HA -0.185 4.455 4.640 -0.000 0.000 0.189 64 D C 1.034 177.326 176.300 -0.012 0.000 1.010 64 D CA 1.660 55.670 54.000 0.017 0.000 0.862 64 D CB -0.871 39.944 40.800 0.024 0.000 0.943 64 D HN 0.137 nan 8.370 nan 0.000 0.451 65 A N -0.699 122.117 122.820 -0.006 0.000 2.271 65 A HA 0.492 4.812 4.320 -0.000 0.000 0.288 65 A C 0.139 177.584 177.584 -0.231 0.000 1.094 65 A CA -0.218 51.721 52.037 -0.163 0.000 0.828 65 A CB 1.069 19.944 19.000 -0.208 0.000 1.091 65 A HN 0.141 nan 8.150 nan 0.000 0.493 66 Q N -0.499 119.000 119.800 -0.502 0.000 2.397 66 Q HA 0.747 5.087 4.340 -0.000 0.000 0.275 66 Q C -1.844 173.698 176.000 -0.763 0.000 1.090 66 Q CA -0.256 55.321 55.803 -0.377 0.000 0.809 66 Q CB 1.237 29.870 28.738 -0.175 0.000 1.362 66 Q HN 0.554 nan 8.270 nan 0.000 0.431 67 F N 0.047 119.991 119.950 -0.010 0.000 2.664 67 F HA 0.655 5.182 4.527 0.000 0.000 0.317 67 F C -0.492 175.287 175.800 -0.035 0.000 1.108 67 F CA -0.722 57.267 58.000 -0.018 0.000 0.957 67 F CB 2.130 41.118 39.000 -0.019 0.000 1.365 67 F HN 0.676 nan 8.300 nan 0.000 0.475 68 E N -0.843 119.444 120.200 0.145 0.000 2.430 68 E HA 0.566 4.916 4.350 -0.000 0.000 0.279 68 E C -1.963 174.628 176.600 -0.014 0.000 1.003 68 E CA -1.200 55.217 56.400 0.029 0.000 0.801 68 E CB 2.306 31.983 29.700 -0.040 0.000 1.313 68 E HN 0.223 nan 8.360 nan 0.000 0.459 69 V N 1.866 121.741 119.914 -0.066 0.000 2.446 69 V HA -0.001 4.119 4.120 -0.000 0.000 0.276 69 V C 0.577 176.582 176.094 -0.150 0.000 1.030 69 V CA -0.418 61.830 62.300 -0.088 0.000 1.033 69 V CB 0.888 32.667 31.823 -0.073 0.000 0.993 69 V HN 0.518 nan 8.190 nan 0.000 0.477 70 V N 5.736 125.582 119.914 -0.112 0.000 2.814 70 V HA -0.181 3.938 4.120 -0.000 0.000 0.298 70 V C 1.512 177.555 176.094 -0.085 0.000 1.195 70 V CA 1.048 63.284 62.300 -0.107 0.000 1.323 70 V CB -0.403 31.353 31.823 -0.111 0.000 0.842 70 V HN 0.968 nan 8.190 nan 0.000 0.494 71 H N 2.070 121.111 119.070 -0.048 0.000 2.415 71 H HA 0.156 4.712 4.556 0.000 0.000 0.297 71 H C 1.149 176.438 175.328 -0.066 0.000 1.048 71 H CA 0.802 56.822 56.048 -0.046 0.000 1.365 71 H CB 0.572 30.316 29.762 -0.031 0.000 1.421 71 H HN 0.665 nan 8.280 nan 0.000 0.533 72 S N -0.909 114.817 115.700 0.043 0.000 2.597 72 S HA 0.166 4.636 4.470 -0.000 0.000 0.274 72 S C -1.426 173.120 174.600 -0.089 0.000 1.132 72 S CA -0.836 57.340 58.200 -0.041 0.000 0.835 72 S CB 0.489 63.652 63.200 -0.062 0.000 1.092 72 S HN 0.174 nan 8.310 nan 0.000 0.457 73 L N 3.018 124.185 121.223 -0.093 0.000 3.035 73 L HA 0.395 4.735 4.340 -0.000 0.000 0.232 73 L C 1.741 178.559 176.870 -0.087 0.000 1.341 73 L CA 0.087 54.898 54.840 -0.048 0.000 1.177 73 L CB -0.398 41.658 42.059 -0.005 0.000 1.555 73 L HN 0.854 nan 8.230 nan 0.000 0.473 74 A N 0.599 123.249 122.820 -0.283 0.000 1.855 74 A HA -0.145 4.175 4.320 -0.000 0.000 0.215 74 A C 2.251 179.543 177.584 -0.486 0.000 1.191 74 A CA 1.392 53.086 52.037 -0.572 0.000 0.613 74 A CB -0.025 18.264 19.000 -1.186 0.000 0.829 74 A HN 0.452 nan 8.150 nan 0.000 0.442 75 K N -2.371 117.726 120.400 -0.505 0.000 2.314 75 K HA -0.034 4.286 4.320 -0.000 0.000 0.198 75 K C 1.686 178.115 176.600 -0.284 0.000 1.045 75 K CA 0.644 56.528 56.287 -0.672 0.000 0.988 75 K CB -0.109 31.524 32.500 -1.445 0.000 0.783 75 K HN 0.683 nan 8.250 nan 0.000 0.484 76 W N 3.054 124.189 121.300 -0.275 0.000 2.358 76 W HA -0.168 4.492 4.660 -0.000 0.000 0.303 76 W C 1.383 177.883 176.519 -0.032 0.000 1.208 76 W CA 1.544 58.827 57.345 -0.102 0.000 1.274 76 W CB 0.186 29.596 29.460 -0.083 0.000 1.138 76 W HN -0.155 nan 8.180 nan 0.000 0.515 77 K N -0.103 120.323 120.400 0.044 0.000 2.103 77 K HA -0.197 4.123 4.320 -0.000 0.000 0.207 77 K C 2.253 178.696 176.600 -0.262 0.000 1.048 77 K CA 1.471 57.658 56.287 -0.167 0.000 0.930 77 K CB -0.485 32.025 32.500 0.016 0.000 0.716 77 K HN 0.122 nan 8.250 nan 0.000 0.444 78 R N 1.319 121.754 120.500 -0.108 0.000 2.115 78 R HA -0.116 4.224 4.340 -0.000 0.000 0.226 78 R C 2.237 178.497 176.300 -0.066 0.000 1.100 78 R CA 1.160 57.235 56.100 -0.042 0.000 0.980 78 R CB 0.052 30.428 30.300 0.128 0.000 0.875 78 R HN 0.306 nan 8.270 nan 0.000 0.445 79 Q N -0.641 119.125 119.800 -0.056 0.000 2.378 79 Q HA -0.059 4.280 4.340 -0.000 0.000 0.205 79 Q C 0.902 176.749 176.000 -0.255 0.000 0.954 79 Q CA 1.181 56.928 55.803 -0.093 0.000 0.901 79 Q CB 0.370 29.127 28.738 0.033 0.000 0.981 79 Q HN 0.194 nan 8.270 nan 0.000 0.483 80 T N 0.541 114.834 114.554 -0.435 0.000 2.976 80 T HA 0.071 4.421 4.350 -0.000 0.000 0.257 80 T C 1.680 176.278 174.700 -0.170 0.000 1.051 80 T CA 0.278 62.152 62.100 -0.376 0.000 1.141 80 T CB 0.048 68.465 68.868 -0.751 0.000 0.881 80 T HN 0.223 nan 8.240 nan 0.000 0.461 81 L N 0.700 121.743 121.223 -0.300 0.000 2.191 81 L HA 0.000 4.340 4.340 -0.000 0.000 0.212 81 L C 2.650 179.505 176.870 -0.024 0.000 1.103 81 L CA 1.225 55.886 54.840 -0.300 0.000 0.769 81 L CB -0.436 41.413 42.059 -0.351 0.000 0.908 81 L HN 0.349 nan 8.230 nan 0.000 0.438 82 G N -1.863 106.894 108.800 -0.073 0.000 2.719 82 G HA2 -0.115 3.845 3.960 -0.000 0.000 0.211 82 G HA3 -0.115 3.845 3.960 -0.000 0.000 0.211 82 G C 1.436 176.282 174.900 -0.090 0.000 1.140 82 G CA -0.134 44.934 45.100 -0.054 0.000 0.790 82 G HN 0.243 nan 8.290 nan 0.000 0.529 83 Q N -0.403 119.289 119.800 -0.180 0.000 2.079 83 Q HA -0.061 4.279 4.340 -0.000 0.000 0.200 83 Q C 1.373 177.121 176.000 -0.419 0.000 0.974 83 Q CA 0.947 56.527 55.803 -0.372 0.000 0.840 83 Q CB 0.066 28.435 28.738 -0.615 0.000 0.898 83 Q HN 0.521 nan 8.270 nan 0.000 0.430 84 H N -0.528 118.598 119.070 0.094 0.000 2.592 84 H HA 0.155 4.711 4.556 -0.000 0.000 0.279 84 H C -0.635 174.767 175.328 0.124 0.000 1.089 84 H CA -0.047 56.069 56.048 0.115 0.000 1.150 84 H CB 0.588 30.453 29.762 0.172 0.000 1.575 84 H HN 0.239 nan 8.280 nan 0.000 0.547 85 D N 1.022 121.548 120.400 0.210 0.000 3.763 85 D HA -0.195 4.445 4.640 -0.000 0.000 0.232 85 D C -0.736 175.687 176.300 0.205 0.000 1.108 85 D CA 0.760 54.860 54.000 0.167 0.000 1.117 85 D CB -0.830 40.008 40.800 0.062 0.000 0.846 85 D HN 0.127 nan 8.370 nan 0.000 0.405 86 F N 0.493 120.461 119.950 0.030 0.000 2.411 86 F HA 0.421 4.948 4.527 -0.000 0.000 0.324 86 F C 1.395 177.210 175.800 0.025 0.000 1.086 86 F CA -0.315 57.705 58.000 0.033 0.000 1.028 86 F CB 1.330 40.355 39.000 0.041 0.000 1.284 86 F HN -0.100 nan 8.300 nan 0.000 0.501 87 S N -0.435 115.395 115.700 0.217 0.000 2.766 87 S HA 0.730 5.200 4.470 -0.000 0.000 0.307 87 S C -0.683 173.994 174.600 0.128 0.000 1.121 87 S CA -0.805 57.470 58.200 0.126 0.000 0.980 87 S CB 1.422 64.664 63.200 0.069 0.000 1.159 87 S HN 0.740 nan 8.310 nan 0.000 0.546 88 A N 0.092 122.963 122.820 0.085 0.000 2.545 88 A HA 0.479 4.799 4.320 -0.000 0.000 0.253 88 A C 1.430 179.062 177.584 0.080 0.000 1.074 88 A CA 0.614 52.696 52.037 0.075 0.000 0.760 88 A CB -1.454 17.576 19.000 0.051 0.000 1.005 88 A HN 1.718 nan 8.150 nan 0.000 0.506 89 G N 2.062 110.917 108.800 0.091 0.000 2.308 89 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.221 89 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.221 89 G C 0.198 175.177 174.900 0.131 0.000 1.032 89 G CA 0.354 45.508 45.100 0.091 0.000 0.623 89 G HN 0.834 nan 8.290 nan 0.000 0.506 90 E N 1.024 121.332 120.200 0.179 0.000 2.316 90 E HA 0.528 4.878 4.350 -0.000 0.000 0.275 90 E C 0.673 177.460 176.600 0.311 0.000 1.029 90 E CA 0.968 57.549 56.400 0.302 0.000 0.871 90 E CB 1.070 31.007 29.700 0.396 0.000 1.022 90 E HN 0.763 nan 8.360 nan 0.000 0.418 91 G N 1.997 110.978 108.800 0.301 0.000 2.721 91 G HA2 0.511 4.471 3.960 -0.000 0.000 0.296 91 G HA3 0.511 4.471 3.960 -0.000 0.000 0.296 91 G C -1.387 173.582 174.900 0.115 0.000 1.383 91 G CA -0.825 44.327 45.100 0.087 0.000 0.788 91 G HN 0.402 nan 8.290 nan 0.000 0.500 92 L N -1.293 119.943 121.223 0.022 0.000 2.303 92 L HA 0.954 5.294 4.340 -0.000 0.000 0.266 92 L C -1.144 175.924 176.870 0.330 0.000 1.011 92 L CA -1.122 53.794 54.840 0.128 0.000 0.818 92 L CB 1.619 43.675 42.059 -0.005 0.000 1.326 92 L HN 0.863 nan 8.230 nan 0.000 0.435 93 Y N -0.939 119.512 120.300 0.252 0.000 2.581 93 Y HA 0.830 5.381 4.550 0.000 0.000 0.345 93 Y C -0.567 175.509 175.900 0.292 0.000 1.036 93 Y CA -0.673 57.613 58.100 0.311 0.000 1.042 93 Y CB 1.570 40.237 38.460 0.344 0.000 1.289 93 Y HN 0.868 nan 8.280 nan 0.000 0.471 94 T N -1.475 113.271 114.554 0.319 0.000 2.893 94 T HA 0.342 4.692 4.350 -0.000 0.000 0.291 94 T C -1.367 173.481 174.700 0.248 0.000 1.028 94 T CA -0.843 61.377 62.100 0.200 0.000 0.995 94 T CB 0.966 69.907 68.868 0.121 0.000 1.051 94 T HN 0.783 nan 8.240 nan 0.000 0.470 95 H N 2.531 121.671 119.070 0.117 0.000 3.092 95 H HA 0.287 4.843 4.556 0.000 0.000 0.263 95 H C 0.684 175.994 175.328 -0.030 0.000 1.611 95 H CA -0.383 55.678 56.048 0.023 0.000 1.457 95 H CB -0.207 29.560 29.762 0.009 0.000 1.731 95 H HN 0.428 nan 8.280 nan 0.000 0.532 96 M N 2.138 121.741 119.600 0.004 0.000 2.249 96 M HA 0.059 4.539 4.480 -0.000 0.000 0.340 96 M C -0.241 176.039 176.300 -0.034 0.000 1.166 96 M CA 0.660 55.942 55.300 -0.030 0.000 1.115 96 M CB 0.233 32.812 32.600 -0.035 0.000 1.606 96 M HN 0.455 nan 8.290 nan 0.000 0.448 97 K N 2.867 123.255 120.400 -0.020 0.000 2.507 97 K HA 0.699 5.019 4.320 -0.000 0.000 0.252 97 K C -1.716 174.894 176.600 0.016 0.000 0.943 97 K CA -0.434 55.876 56.287 0.037 0.000 0.808 97 K CB 1.717 34.287 32.500 0.117 0.000 1.142 97 K HN 0.807 nan 8.250 nan 0.000 0.426 98 A N 3.096 125.913 122.820 -0.005 0.000 2.524 98 A HA 0.825 5.145 4.320 -0.000 0.000 0.286 98 A C -2.016 175.596 177.584 0.047 0.000 1.203 98 A CA -0.689 51.351 52.037 0.004 0.000 0.736 98 A CB 1.380 20.372 19.000 -0.014 0.000 1.322 98 A HN 0.476 nan 8.150 nan 0.000 0.424 99 L N 0.244 121.501 121.223 0.056 0.000 2.476 99 L HA 0.540 4.880 4.340 -0.000 0.000 0.269 99 L C -0.381 176.546 176.870 0.094 0.000 0.965 99 L CA 0.085 54.972 54.840 0.078 0.000 0.845 99 L CB 1.729 43.821 42.059 0.054 0.000 1.259 99 L HN 0.756 nan 8.230 nan 0.000 0.403 100 R N 5.412 125.963 120.500 0.086 0.000 2.587 100 R HA 0.306 4.645 4.340 -0.000 0.000 0.283 100 R C -1.608 174.725 176.300 0.054 0.000 1.472 100 R CA -1.379 54.788 56.100 0.112 0.000 1.578 100 R CB 0.937 31.270 30.300 0.055 0.000 1.130 100 R HN 0.402 nan 8.270 nan 0.000 0.602 101 P HA -0.198 nan 4.420 nan 0.000 0.217 101 P C 0.036 177.345 177.300 0.014 0.000 1.151 101 P CA 1.425 64.536 63.100 0.019 0.000 0.849 101 P CB 0.403 32.113 31.700 0.017 0.000 0.787 102 D N -0.880 119.539 120.400 0.031 0.000 2.363 102 D HA -0.051 4.589 4.640 -0.000 0.000 0.220 102 D C 0.592 176.880 176.300 -0.019 0.000 0.994 102 D CA 0.258 54.263 54.000 0.009 0.000 0.890 102 D CB -0.518 40.294 40.800 0.020 0.000 0.906 102 D HN 0.149 nan 8.370 nan 0.000 0.530 103 E N 1.395 121.580 120.200 -0.026 0.000 2.752 103 E HA -0.124 4.226 4.350 -0.000 0.000 0.241 103 E C 0.529 177.108 176.600 -0.035 0.000 1.016 103 E CA 0.268 56.638 56.400 -0.051 0.000 0.952 103 E CB 0.203 29.882 29.700 -0.036 0.000 0.921 103 E HN 0.117 nan 8.360 nan 0.000 0.515 104 D N 3.877 124.244 120.400 -0.054 0.000 2.149 104 D HA -0.160 4.480 4.640 -0.000 0.000 0.198 104 D C 0.648 176.948 176.300 0.000 0.000 0.990 104 D CA 1.226 55.207 54.000 -0.031 0.000 0.839 104 D CB 0.128 40.900 40.800 -0.047 0.000 0.948 104 D HN 0.392 nan 8.370 nan 0.000 0.460 105 R N -0.263 120.245 120.500 0.013 0.000 2.725 105 R HA 0.449 4.789 4.340 -0.000 0.000 0.277 105 R C -1.674 174.723 176.300 0.161 0.000 0.987 105 R CA -0.572 55.575 56.100 0.079 0.000 0.901 105 R CB 1.253 31.601 30.300 0.081 0.000 1.207 105 R HN -0.159 nan 8.270 nan 0.000 0.463 106 L N 4.311 125.659 121.223 0.209 0.000 2.313 106 L HA 0.376 4.716 4.340 -0.000 0.000 0.273 106 L C 0.075 177.128 176.870 0.305 0.000 1.028 106 L CA -0.574 54.469 54.840 0.338 0.000 0.871 106 L CB 1.435 43.733 42.059 0.398 0.000 1.242 106 L HN 0.829 nan 8.230 nan 0.000 0.434 107 S N 2.259 118.085 115.700 0.210 0.000 2.646 107 S HA 0.460 4.930 4.470 -0.000 0.000 0.273 107 S C -1.884 172.558 174.600 -0.264 0.000 1.168 107 S CA -1.235 56.947 58.200 -0.031 0.000 1.013 107 S CB 0.501 63.606 63.200 -0.159 0.000 1.098 107 S HN 0.279 nan 8.310 nan 0.000 0.544 108 P HA 0.055 nan 4.420 nan 0.000 0.226 108 P C 0.664 177.658 177.300 -0.510 0.000 1.146 108 P CA 0.929 63.427 63.100 -1.004 0.000 0.773 108 P CB -0.019 31.326 31.700 -0.592 0.000 0.772 109 L N -3.564 117.424 121.223 -0.392 0.000 2.817 109 L HA 0.175 4.515 4.340 -0.000 0.000 0.248 109 L C 0.198 176.850 176.870 -0.364 0.000 1.133 109 L CA 0.098 54.719 54.840 -0.366 0.000 0.935 109 L CB 0.256 42.022 42.059 -0.488 0.000 1.266 109 L HN -0.039 nan 8.230 nan 0.000 0.535 110 H N -1.106 118.012 119.070 0.080 0.000 2.646 110 H HA 0.476 5.031 4.556 -0.000 0.000 0.328 110 H C -0.683 174.794 175.328 0.249 0.000 0.998 110 H CA -0.491 55.619 56.048 0.104 0.000 1.225 110 H CB 1.965 31.763 29.762 0.060 0.000 1.457 110 H HN -0.173 nan 8.280 nan 0.000 0.505 111 S N 1.065 116.932 115.700 0.278 0.000 2.638 111 S HA 0.268 4.738 4.470 -0.000 0.000 0.298 111 S C 1.316 175.914 174.600 -0.004 0.000 1.111 111 S CA -0.703 57.559 58.200 0.103 0.000 1.027 111 S CB 0.879 64.156 63.200 0.128 0.000 1.064 111 S HN 0.404 nan 8.310 nan 0.000 0.525 112 V N 1.823 121.675 119.914 -0.102 0.000 3.444 112 V HA 0.221 4.341 4.120 -0.000 0.000 0.271 112 V C -0.006 176.101 176.094 0.020 0.000 1.188 112 V CA 0.451 62.723 62.300 -0.046 0.000 1.168 112 V CB -1.748 30.029 31.823 -0.078 0.000 0.810 112 V HN 0.707 nan 8.190 nan 0.000 0.500 113 Y N 1.307 121.561 120.300 -0.077 0.000 2.329 113 Y HA 0.672 5.222 4.550 0.000 0.000 0.328 113 Y C -0.675 175.220 175.900 -0.008 0.000 0.992 113 Y CA -1.812 56.259 58.100 -0.048 0.000 1.151 113 Y CB 1.740 40.156 38.460 -0.073 0.000 1.150 113 Y HN 0.034 nan 8.280 nan 0.000 0.450 114 V N 3.429 122.948 119.914 -0.658 0.000 3.019 114 V HA 0.883 5.003 4.120 -0.000 0.000 0.317 114 V C -1.551 174.189 176.094 -0.590 0.000 1.094 114 V CA -0.481 61.508 62.300 -0.518 0.000 1.000 114 V CB 2.197 33.896 31.823 -0.206 0.000 1.060 114 V HN 0.848 nan 8.190 nan 0.000 0.443 115 D N 1.534 121.711 120.400 -0.371 0.000 2.878 115 D HA 0.414 5.054 4.640 -0.000 0.000 0.211 115 D C -1.261 174.920 176.300 -0.198 0.000 1.271 115 D CA -0.355 53.484 54.000 -0.268 0.000 0.845 115 D CB 1.776 42.416 40.800 -0.266 0.000 1.679 115 D HN 0.752 nan 8.370 nan 0.000 0.536 116 Q N 0.382 120.082 119.800 -0.166 0.000 2.379 116 Q HA 0.293 4.633 4.340 -0.000 0.000 0.278 116 Q C -0.834 175.100 176.000 -0.111 0.000 1.068 116 Q CA -0.900 54.852 55.803 -0.086 0.000 0.816 116 Q CB 2.559 31.320 28.738 0.038 0.000 1.387 116 Q HN 0.444 nan 8.270 nan 0.000 0.413 117 W N 2.557 123.919 121.300 0.104 0.000 2.160 117 W HA 0.076 4.736 4.660 -0.000 0.000 0.464 117 W C -0.369 176.337 176.519 0.313 0.000 0.914 117 W CA -0.103 57.341 57.345 0.165 0.000 1.742 117 W CB -0.093 29.470 29.460 0.172 0.000 1.780 117 W HN 0.510 nan 8.180 nan 0.000 0.307 118 D N 3.678 124.306 120.400 0.380 0.000 2.352 118 D HA 0.071 4.711 4.640 -0.000 0.000 0.245 118 D C 0.101 176.618 176.300 0.361 0.000 1.224 118 D CA 0.268 54.429 54.000 0.269 0.000 0.879 118 D CB 0.397 41.275 40.800 0.129 0.000 1.057 118 D HN 0.284 nan 8.370 nan 0.000 0.491 119 W N 2.270 123.700 121.300 0.218 0.000 2.850 119 W HA 0.775 5.435 4.660 -0.000 0.000 0.349 119 W C -0.738 175.860 176.519 0.131 0.000 1.133 119 W CA -1.167 56.304 57.345 0.209 0.000 1.117 119 W CB 0.800 30.385 29.460 0.208 0.000 1.442 119 W HN 0.204 nan 8.180 nan 0.000 0.575 120 E N 0.911 121.139 120.200 0.047 0.000 2.401 120 E HA 0.546 4.896 4.350 -0.000 0.000 0.280 120 E C -1.830 174.828 176.600 0.097 0.000 1.039 120 E CA -0.694 55.619 56.400 -0.145 0.000 0.814 120 E CB 2.823 32.427 29.700 -0.161 0.000 1.275 120 E HN 0.538 nan 8.360 nan 0.000 0.448 121 R N 2.080 122.625 120.500 0.076 0.000 2.561 121 R HA 0.445 4.785 4.340 -0.000 0.000 0.266 121 R C -1.800 174.547 176.300 0.078 0.000 1.091 121 R CA -0.653 55.532 56.100 0.142 0.000 0.927 121 R CB 1.512 32.004 30.300 0.319 0.000 1.240 121 R HN 0.296 nan 8.270 nan 0.000 0.449 122 V N 6.286 126.238 119.914 0.062 0.000 2.439 122 V HA 0.214 4.334 4.120 -0.000 0.000 0.271 122 V C 0.773 176.914 176.094 0.078 0.000 1.040 122 V CA -0.039 62.297 62.300 0.060 0.000 1.002 122 V CB 0.544 32.416 31.823 0.082 0.000 1.000 122 V HN 0.760 nan 8.190 nan 0.000 0.477 123 M N 4.068 123.707 119.600 0.065 0.000 2.409 123 M HA 0.765 5.245 4.480 -0.000 0.000 0.329 123 M C 0.649 176.977 176.300 0.047 0.000 1.180 123 M CA -0.245 55.092 55.300 0.061 0.000 1.053 123 M CB 1.117 33.753 32.600 0.061 0.000 1.586 123 M HN 0.506 nan 8.290 nan 0.000 0.461 124 G N 0.450 109.274 108.800 0.041 0.000 2.486 124 G HA2 0.170 4.130 3.960 -0.000 0.000 0.272 124 G HA3 0.170 4.130 3.960 -0.000 0.000 0.272 124 G C -0.779 174.137 174.900 0.025 0.000 1.426 124 G CA -0.552 44.568 45.100 0.032 0.000 1.058 124 G HN 0.804 nan 8.290 nan 0.000 0.531 125 D N -0.305 120.107 120.400 0.020 0.000 2.264 125 D HA 0.423 5.062 4.640 -0.000 0.000 0.250 125 D C 1.066 177.375 176.300 0.014 0.000 1.113 125 D CA 1.074 55.083 54.000 0.015 0.000 0.871 125 D CB 1.165 41.972 40.800 0.012 0.000 1.167 125 D HN 0.790 nan 8.370 nan 0.000 0.447 126 G N 2.679 111.487 108.800 0.014 0.000 2.246 126 G HA2 -0.303 3.656 3.960 -0.000 0.000 0.273 126 G HA3 -0.303 3.656 3.960 -0.000 0.000 0.273 126 G C 0.604 175.515 174.900 0.017 0.000 1.055 126 G CA 0.112 45.220 45.100 0.014 0.000 0.851 126 G HN 0.629 nan 8.290 nan 0.000 0.500 127 E N -1.184 119.029 120.200 0.021 0.000 2.562 127 E HA 0.100 4.450 4.350 -0.000 0.000 0.214 127 E C 1.285 177.903 176.600 0.030 0.000 0.979 127 E CA -0.533 55.881 56.400 0.022 0.000 1.002 127 E CB 0.536 30.251 29.700 0.024 0.000 1.048 127 E HN 0.359 nan 8.360 nan 0.000 0.488 128 R N 2.750 123.270 120.500 0.033 0.000 2.608 128 R HA 0.059 4.399 4.340 -0.000 0.000 0.277 128 R C -0.355 175.978 176.300 0.054 0.000 1.341 128 R CA 0.442 56.568 56.100 0.043 0.000 1.199 128 R CB -0.139 30.183 30.300 0.036 0.000 1.156 128 R HN 0.196 nan 8.270 nan 0.000 0.558 129 Q N 1.527 121.368 119.800 0.069 0.000 2.832 129 Q HA 0.080 4.420 4.340 -0.000 0.000 0.322 129 Q C -0.357 175.728 176.000 0.142 0.000 0.842 129 Q CA -0.895 54.970 55.803 0.103 0.000 0.780 129 Q CB 0.324 29.110 28.738 0.081 0.000 1.411 129 Q HN 0.209 nan 8.270 nan 0.000 0.490 130 F N 2.375 122.338 119.950 0.022 0.000 2.037 130 F HA -0.191 4.336 4.527 -0.000 0.000 0.291 130 F C 2.294 178.068 175.800 -0.044 0.000 1.137 130 F CA 2.784 60.794 58.000 0.016 0.000 1.178 130 F CB -0.404 38.610 39.000 0.023 0.000 0.995 130 F HN 0.859 nan 8.300 nan 0.000 0.472 131 S N -0.112 115.570 115.700 -0.031 0.000 2.636 131 S HA -0.482 3.988 4.470 -0.000 0.000 0.344 131 S C 1.895 176.344 174.600 -0.252 0.000 1.333 131 S CA 2.709 60.819 58.200 -0.151 0.000 1.176 131 S CB -2.104 61.087 63.200 -0.015 0.000 1.291 131 S HN 0.593 nan 8.310 nan 0.000 0.453 132 T N 3.082 117.545 114.554 -0.152 0.000 2.622 132 T HA -0.042 4.308 4.350 -0.000 0.000 0.266 132 T C 1.780 176.374 174.700 -0.176 0.000 1.047 132 T CA 1.558 63.588 62.100 -0.116 0.000 1.159 132 T CB -0.755 68.091 68.868 -0.036 0.000 0.863 132 T HN 0.390 nan 8.240 nan 0.000 0.422 133 L N 1.248 122.341 121.223 -0.216 0.000 2.137 133 L HA -0.119 4.221 4.340 -0.000 0.000 0.213 133 L C 2.259 178.851 176.870 -0.464 0.000 1.085 133 L CA 1.872 56.558 54.840 -0.257 0.000 0.760 133 L CB -0.440 41.493 42.059 -0.210 0.000 0.893 133 L HN 0.124 nan 8.230 nan 0.000 0.434 134 K N -0.967 118.997 120.400 -0.727 0.000 2.007 134 K HA -0.111 4.209 4.320 -0.000 0.000 0.206 134 K C 2.044 178.409 176.600 -0.393 0.000 1.047 134 K CA 1.527 57.273 56.287 -0.902 0.000 0.937 134 K CB -0.090 31.747 32.500 -1.104 0.000 0.718 134 K HN 0.586 nan 8.250 nan 0.000 0.438 135 S N -0.396 115.145 115.700 -0.265 0.000 2.461 135 S HA -0.044 4.426 4.470 -0.000 0.000 0.228 135 S C 1.778 176.330 174.600 -0.081 0.000 1.005 135 S CA 1.122 59.247 58.200 -0.126 0.000 0.942 135 S CB -0.067 63.074 63.200 -0.098 0.000 0.776 135 S HN 0.220 nan 8.310 nan 0.000 0.514 136 T N 2.153 116.650 114.554 -0.096 0.000 2.896 136 T HA 0.086 4.436 4.350 -0.000 0.000 0.263 136 T C 1.790 176.452 174.700 -0.064 0.000 1.050 136 T CA 0.941 63.001 62.100 -0.067 0.000 1.140 136 T CB -0.300 68.567 68.868 -0.000 0.000 0.877 136 T HN 0.268 nan 8.240 nan 0.000 0.457 137 V N 1.590 121.454 119.914 -0.083 0.000 2.871 137 V HA -0.050 4.070 4.120 -0.000 0.000 0.256 137 V C 2.369 178.508 176.094 0.074 0.000 1.082 137 V CA 1.248 63.508 62.300 -0.066 0.000 1.105 137 V CB -0.473 31.145 31.823 -0.342 0.000 0.713 137 V HN 0.532 nan 8.190 nan 0.000 0.473 138 E N 0.447 120.707 120.200 0.099 0.000 2.150 138 E HA -0.127 4.223 4.350 -0.000 0.000 0.193 138 E C 2.295 178.957 176.600 0.104 0.000 0.985 138 E CA 1.186 57.669 56.400 0.138 0.000 0.814 138 E CB -0.153 29.605 29.700 0.097 0.000 0.752 138 E HN 0.615 nan 8.360 nan 0.000 0.466 139 A N 1.095 123.926 122.820 0.018 0.000 1.898 139 A HA -0.063 4.257 4.320 -0.000 0.000 0.214 139 A C 2.117 179.662 177.584 -0.064 0.000 1.183 139 A CA 0.570 52.581 52.037 -0.044 0.000 0.622 139 A CB -0.340 18.599 19.000 -0.101 0.000 0.824 139 A HN 0.088 nan 8.150 nan 0.000 0.444 140 I N -1.577 118.964 120.570 -0.047 0.000 2.286 140 I HA -0.257 3.913 4.170 -0.000 0.000 0.248 140 I C 2.497 178.682 176.117 0.114 0.000 1.115 140 I CA 1.182 62.470 61.300 -0.020 0.000 1.392 140 I CB -0.278 37.734 38.000 0.019 0.000 1.065 140 I HN 0.710 nan 8.210 nan 0.000 0.418 141 W N 1.862 123.149 121.300 -0.022 0.000 2.402 141 W HA -0.142 4.518 4.660 -0.000 0.000 0.286 141 W C 2.363 178.869 176.519 -0.022 0.000 1.221 141 W CA 1.331 58.667 57.345 -0.014 0.000 1.257 141 W CB 0.151 29.593 29.460 -0.029 0.000 1.120 141 W HN 0.115 nan 8.180 nan 0.000 0.551 142 A N 0.621 123.416 122.820 -0.040 0.000 2.014 142 A HA 0.022 4.342 4.320 -0.000 0.000 0.218 142 A C 2.206 179.693 177.584 -0.162 0.000 1.163 142 A CA 1.711 53.673 52.037 -0.124 0.000 0.652 142 A CB -1.355 17.624 19.000 -0.036 0.000 0.808 142 A HN 0.312 nan 8.150 nan 0.000 0.449 143 G N 0.087 108.810 108.800 -0.128 0.000 2.394 143 G HA2 -0.122 3.838 3.960 -0.000 0.000 0.215 143 G HA3 -0.122 3.838 3.960 -0.000 0.000 0.215 143 G C 1.430 176.324 174.900 -0.009 0.000 1.165 143 G CA 0.967 46.005 45.100 -0.103 0.000 0.784 143 G HN 0.455 nan 8.290 nan 0.000 0.535 144 I N -0.102 120.436 120.570 -0.054 0.000 2.567 144 I HA -0.083 4.087 4.170 -0.000 0.000 0.257 144 I C 2.590 178.411 176.117 -0.494 0.000 1.184 144 I CA 0.858 61.989 61.300 -0.281 0.000 1.451 144 I CB 0.035 37.773 38.000 -0.436 0.000 1.089 144 I HN 0.062 nan 8.210 nan 0.000 0.441 145 K N 0.928 121.011 120.400 -0.528 0.000 2.211 145 K HA 0.141 4.461 4.320 -0.000 0.000 0.201 145 K C 2.078 178.519 176.600 -0.266 0.000 1.052 145 K CA 0.955 56.962 56.287 -0.466 0.000 0.973 145 K CB -0.138 32.088 32.500 -0.457 0.000 0.766 145 K HN 0.187 nan 8.250 nan 0.000 0.466 146 A N -0.233 122.471 122.820 -0.193 0.000 1.969 146 A HA -0.109 4.211 4.320 -0.000 0.000 0.218 146 A C 1.945 179.375 177.584 -0.256 0.000 1.169 146 A CA 2.057 54.015 52.037 -0.131 0.000 0.635 146 A CB -0.751 18.235 19.000 -0.023 0.000 0.810 146 A HN 0.315 nan 8.150 nan 0.000 0.445 147 T N -0.746 113.666 114.554 -0.237 0.000 3.043 147 T HA -0.008 4.341 4.350 -0.000 0.000 0.263 147 T C 1.708 176.287 174.700 -0.201 0.000 1.094 147 T CA 0.892 62.793 62.100 -0.332 0.000 1.127 147 T CB 0.001 68.833 68.868 -0.060 0.000 0.905 147 T HN 0.551 nan 8.240 nan 0.000 0.490 148 E N 1.282 121.363 120.200 -0.198 0.000 2.031 148 E HA -0.101 4.249 4.350 -0.000 0.000 0.193 148 E C 2.571 179.108 176.600 -0.104 0.000 0.994 148 E CA 1.086 57.392 56.400 -0.157 0.000 0.800 148 E CB -0.161 29.391 29.700 -0.245 0.000 0.752 148 E HN 0.458 nan 8.360 nan 0.000 0.447 149 A N 1.165 123.906 122.820 -0.132 0.000 1.940 149 A HA -0.154 4.166 4.320 -0.000 0.000 0.219 149 A C 2.292 179.839 177.584 -0.061 0.000 1.176 149 A CA 1.918 53.903 52.037 -0.087 0.000 0.631 149 A CB -0.490 18.458 19.000 -0.087 0.000 0.814 149 A HN 0.336 nan 8.150 nan 0.000 0.446 150 A N -0.927 121.830 122.820 -0.105 0.000 1.929 150 A HA 0.099 4.418 4.320 -0.000 0.000 0.216 150 A C 2.108 179.769 177.584 0.129 0.000 1.176 150 A CA 1.518 53.559 52.037 0.007 0.000 0.628 150 A CB -0.658 18.225 19.000 -0.196 0.000 0.816 150 A HN 0.375 nan 8.150 nan 0.000 0.444 151 V N -0.135 119.876 119.914 0.162 0.000 2.809 151 V HA -0.113 4.007 4.120 -0.000 0.000 0.256 151 V C 2.671 178.843 176.094 0.130 0.000 1.080 151 V CA 1.973 64.413 62.300 0.233 0.000 1.102 151 V CB -0.064 31.932 31.823 0.288 0.000 0.705 151 V HN 0.675 nan 8.190 nan 0.000 0.475 152 S N -0.677 115.055 115.700 0.053 0.000 2.425 152 S HA -0.121 4.349 4.470 -0.000 0.000 0.225 152 S C 1.839 176.432 174.600 -0.012 0.000 1.024 152 S CA 1.430 59.651 58.200 0.035 0.000 0.951 152 S CB 0.178 63.391 63.200 0.022 0.000 0.796 152 S HN 0.679 nan 8.310 nan 0.000 0.498 153 E N 0.708 120.877 120.200 -0.051 0.000 2.011 153 E HA -0.058 4.292 4.350 -0.000 0.000 0.191 153 E C 1.992 178.473 176.600 -0.199 0.000 0.980 153 E CA 1.134 57.481 56.400 -0.088 0.000 0.814 153 E CB -0.231 29.432 29.700 -0.062 0.000 0.775 153 E HN 0.468 nan 8.360 nan 0.000 0.454 154 E N -1.008 118.956 120.200 -0.392 0.000 2.209 154 E HA -0.167 4.183 4.350 -0.000 0.000 0.196 154 E C 0.728 176.800 176.600 -0.879 0.000 0.993 154 E CA 1.299 57.211 56.400 -0.814 0.000 0.819 154 E CB 0.071 28.832 29.700 -1.565 0.000 0.745 154 E HN 0.257 nan 8.360 nan 0.000 0.477 155 F N -2.856 116.982 119.950 -0.186 0.000 2.831 155 F HA 0.386 4.913 4.527 -0.000 0.000 0.334 155 F C 1.525 177.278 175.800 -0.078 0.000 1.071 155 F CA 0.295 58.212 58.000 -0.138 0.000 1.172 155 F CB 1.058 39.969 39.000 -0.147 0.000 1.054 155 F HN 0.075 nan 8.300 nan 0.000 0.572 156 G N 1.198 110.046 108.800 0.079 0.000 2.176 156 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.253 156 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.253 156 G C 0.132 175.066 174.900 0.057 0.000 0.979 156 G CA -0.163 44.966 45.100 0.048 0.000 0.641 156 G HN 0.220 nan 8.290 nan 0.000 0.530 157 L N 1.341 122.614 121.223 0.084 0.000 2.410 157 L HA 0.566 4.906 4.340 -0.000 0.000 0.273 157 L C 1.302 178.223 176.870 0.084 0.000 1.152 157 L CA 0.020 54.904 54.840 0.074 0.000 0.855 157 L CB 1.147 43.258 42.059 0.086 0.000 1.129 157 L HN 0.364 nan 8.230 nan 0.000 0.463 158 A N 6.710 129.577 122.820 0.078 0.000 2.484 158 A HA 0.321 4.641 4.320 -0.000 0.000 0.268 158 A C -2.089 175.605 177.584 0.183 0.000 1.114 158 A CA -1.020 51.074 52.037 0.095 0.000 0.780 158 A CB -0.683 18.357 19.000 0.066 0.000 1.061 158 A HN 0.435 nan 8.150 nan 0.000 0.505 159 P HA 0.190 nan 4.420 nan 0.000 0.276 159 P C -0.156 177.244 177.300 0.167 0.000 1.264 159 P CA -0.015 63.159 63.100 0.123 0.000 0.769 159 P CB 0.297 32.008 31.700 0.018 0.000 0.840 160 F N 2.050 122.009 119.950 0.015 0.000 2.680 160 F HA 0.320 4.847 4.527 -0.000 0.000 0.290 160 F C 0.566 176.415 175.800 0.081 0.000 1.114 160 F CA -0.550 57.477 58.000 0.044 0.000 1.333 160 F CB -0.596 38.429 39.000 0.043 0.000 1.091 160 F HN -0.047 nan 8.300 nan 0.000 0.606 161 L N 3.616 124.468 121.223 -0.619 0.000 2.525 161 L HA 0.165 4.505 4.340 -0.000 0.000 0.278 161 L C -1.941 174.957 176.870 0.046 0.000 1.218 161 L CA -1.510 53.131 54.840 -0.332 0.000 0.878 161 L CB 0.045 41.811 42.059 -0.489 0.000 1.127 161 L HN -0.093 nan 8.230 nan 0.000 0.492 162 P HA -0.044 nan 4.420 nan 0.000 0.268 162 P C 0.067 177.570 177.300 0.338 0.000 1.208 162 P CA -0.071 63.180 63.100 0.252 0.000 0.777 162 P CB 0.599 32.413 31.700 0.190 0.000 0.875 163 D N 0.163 120.686 120.400 0.206 0.000 2.178 163 D HA -0.109 4.531 4.640 -0.000 0.000 0.202 163 D C 0.451 176.941 176.300 0.315 0.000 0.974 163 D CA 1.306 55.427 54.000 0.201 0.000 0.841 163 D CB 0.295 41.160 40.800 0.108 0.000 0.953 163 D HN 0.473 nan 8.370 nan 0.000 0.478 164 Q N -0.571 119.327 119.800 0.164 0.000 2.418 164 Q HA 0.275 4.615 4.340 -0.000 0.000 0.282 164 Q C -1.219 174.428 176.000 -0.589 0.000 1.044 164 Q CA -0.915 54.849 55.803 -0.065 0.000 0.813 164 Q CB 1.330 30.016 28.738 -0.087 0.000 1.428 164 Q HN 0.140 nan 8.270 nan 0.000 0.402 165 I N 1.395 121.406 120.570 -0.933 0.000 2.532 165 I HA 0.312 4.482 4.170 -0.000 0.000 0.292 165 I C -0.865 174.797 176.117 -0.758 0.000 1.014 165 I CA -0.457 60.222 61.300 -1.036 0.000 1.340 165 I CB 0.880 38.167 38.000 -1.189 0.000 1.422 165 I HN 0.729 nan 8.210 nan 0.000 0.528 166 H N 5.371 124.192 119.070 -0.416 0.000 2.567 166 H HA 0.466 5.022 4.556 -0.000 0.000 0.345 166 H C -1.376 173.708 175.328 -0.407 0.000 1.169 166 H CA -0.313 55.597 56.048 -0.230 0.000 1.227 166 H CB 1.350 31.061 29.762 -0.085 0.000 1.607 166 H HN 0.342 nan 8.280 nan 0.000 0.534 167 F N 1.328 121.448 119.950 0.283 0.000 2.402 167 F HA 0.423 4.950 4.527 -0.000 0.000 0.355 167 F C -0.624 175.327 175.800 0.251 0.000 1.123 167 F CA -0.716 57.486 58.000 0.337 0.000 1.021 167 F CB 1.149 40.437 39.000 0.479 0.000 1.160 167 F HN 0.140 nan 8.300 nan 0.000 0.451 168 V N 3.716 123.800 119.914 0.283 0.000 2.447 168 V HA 0.186 4.306 4.120 -0.000 0.000 0.292 168 V C 0.019 176.194 176.094 0.136 0.000 1.021 168 V CA -0.814 61.593 62.300 0.180 0.000 0.850 168 V CB 1.094 32.974 31.823 0.094 0.000 1.005 168 V HN 0.684 nan 8.190 nan 0.000 0.426 169 H N 2.982 122.103 119.070 0.083 0.000 2.913 169 H HA 0.032 4.588 4.556 -0.000 0.000 0.365 169 H C 1.390 176.662 175.328 -0.094 0.000 1.155 169 H CA 1.007 57.064 56.048 0.015 0.000 1.417 169 H CB 1.543 31.312 29.762 0.011 0.000 1.386 169 H HN 0.733 nan 8.280 nan 0.000 0.614 170 S N 2.330 117.890 115.700 -0.234 0.000 2.481 170 S HA -0.161 4.309 4.470 -0.000 0.000 0.231 170 S C 1.717 176.285 174.600 -0.055 0.000 0.996 170 S CA 0.771 58.830 58.200 -0.236 0.000 0.942 170 S CB 0.087 63.042 63.200 -0.408 0.000 0.768 170 S HN 0.591 nan 8.310 nan 0.000 0.520 171 Q N 1.705 121.560 119.800 0.092 0.000 2.378 171 Q HA 0.070 4.410 4.340 -0.000 0.000 0.205 171 Q C 1.645 177.554 176.000 -0.151 0.000 0.954 171 Q CA 1.121 56.852 55.803 -0.119 0.000 0.901 171 Q CB -0.349 28.107 28.738 -0.469 0.000 0.981 171 Q HN 0.741 nan 8.270 nan 0.000 0.483 172 E N -0.444 119.702 120.200 -0.090 0.000 2.158 172 E HA -0.071 4.279 4.350 -0.000 0.000 0.191 172 E C 1.725 178.302 176.600 -0.037 0.000 0.982 172 E CA 0.656 57.027 56.400 -0.048 0.000 0.823 172 E CB 0.006 29.706 29.700 0.001 0.000 0.766 172 E HN 0.370 nan 8.360 nan 0.000 0.468 173 L N 0.878 122.104 121.223 0.004 0.000 2.131 173 L HA -0.169 4.171 4.340 -0.000 0.000 0.210 173 L C 2.372 179.282 176.870 0.067 0.000 1.092 173 L CA 0.441 55.338 54.840 0.095 0.000 0.759 173 L CB -0.355 41.774 42.059 0.116 0.000 0.903 173 L HN 0.232 nan 8.230 nan 0.000 0.435 174 L N -0.326 120.913 121.223 0.026 0.000 2.081 174 L HA -0.226 4.114 4.340 -0.000 0.000 0.212 174 L C 2.571 179.436 176.870 -0.008 0.000 1.080 174 L CA 1.844 56.698 54.840 0.023 0.000 0.754 174 L CB -1.093 40.971 42.059 0.009 0.000 0.893 174 L HN 0.304 nan 8.230 nan 0.000 0.433 175 S N -1.227 114.445 115.700 -0.046 0.000 2.387 175 S HA 0.003 4.473 4.470 -0.000 0.000 0.221 175 S C 1.948 176.460 174.600 -0.147 0.000 1.041 175 S CA 0.182 58.339 58.200 -0.072 0.000 0.959 175 S CB 0.017 63.178 63.200 -0.064 0.000 0.843 175 S HN 0.333 nan 8.310 nan 0.000 0.488 176 R N 0.409 120.758 120.500 -0.252 0.000 2.080 176 R HA -0.058 4.282 4.340 -0.000 0.000 0.236 176 R C 0.043 175.894 176.300 -0.748 0.000 1.137 176 R CA 1.304 57.064 56.100 -0.567 0.000 0.943 176 R CB -0.228 29.602 30.300 -0.784 0.000 0.846 176 R HN 0.404 nan 8.270 nan 0.000 0.431 177 Y N 0.148 120.444 120.300 -0.008 0.000 2.836 177 Y HA 0.263 4.813 4.550 -0.000 0.000 0.359 177 Y C -1.781 174.122 175.900 0.005 0.000 1.060 177 Y CA -2.708 55.391 58.100 -0.002 0.000 1.161 177 Y CB 0.944 39.404 38.460 0.000 0.000 1.225 177 Y HN 0.078 nan 8.280 nan 0.000 0.621 178 P HA -0.074 nan 4.420 nan 0.000 0.233 178 P C 0.502 177.833 177.300 0.052 0.000 1.167 178 P CA 1.232 64.350 63.100 0.029 0.000 0.770 178 P CB 0.777 32.475 31.700 -0.003 0.000 0.837 179 D N -0.128 120.313 120.400 0.068 0.000 2.201 179 D HA 0.073 4.713 4.640 -0.000 0.000 0.209 179 D C 1.058 177.393 176.300 0.058 0.000 0.961 179 D CA 0.665 54.699 54.000 0.056 0.000 0.861 179 D CB -0.013 40.819 40.800 0.054 0.000 0.997 179 D HN 0.194 nan 8.370 nan 0.000 0.486 180 L N 1.394 122.664 121.223 0.079 0.000 2.399 180 L HA 0.317 4.657 4.340 -0.000 0.000 0.265 180 L C 0.636 177.543 176.870 0.061 0.000 1.089 180 L CA -0.976 53.901 54.840 0.061 0.000 0.802 180 L CB 0.478 42.572 42.059 0.058 0.000 1.180 180 L HN -0.133 nan 8.230 nan 0.000 0.454 181 D N 0.899 121.322 120.400 0.038 0.000 2.414 181 D HA 0.197 4.837 4.640 -0.000 0.000 0.251 181 D C 1.073 177.398 176.300 0.042 0.000 1.252 181 D CA 0.073 54.090 54.000 0.030 0.000 0.999 181 D CB 0.981 41.781 40.800 -0.001 0.000 1.093 181 D HN 0.626 nan 8.370 nan 0.000 0.515 182 A N 0.608 123.445 122.820 0.028 0.000 1.869 182 A HA -0.302 4.017 4.320 -0.000 0.000 0.218 182 A C 2.040 179.651 177.584 0.044 0.000 1.203 182 A CA 3.045 55.106 52.037 0.040 0.000 0.638 182 A CB -0.929 18.001 19.000 -0.117 0.000 0.831 182 A HN 0.640 nan 8.150 nan 0.000 0.450 183 K N -0.025 120.371 120.400 -0.007 0.000 2.209 183 K HA -0.029 4.291 4.320 -0.000 0.000 0.204 183 K C 1.785 178.400 176.600 0.025 0.000 1.048 183 K CA 1.682 57.973 56.287 0.007 0.000 0.940 183 K CB -0.867 31.629 32.500 -0.008 0.000 0.729 183 K HN 0.359 nan 8.250 nan 0.000 0.451 184 G N 0.355 109.168 108.800 0.022 0.000 2.404 184 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.215 184 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.215 184 G C 1.432 176.317 174.900 -0.026 0.000 1.174 184 G CA 0.512 45.617 45.100 0.009 0.000 0.780 184 G HN 0.312 nan 8.290 nan 0.000 0.537 185 R N 0.183 120.695 120.500 0.020 0.000 2.115 185 R HA 0.037 4.377 4.340 -0.000 0.000 0.230 185 R C 2.387 178.656 176.300 -0.052 0.000 1.111 185 R CA 1.100 57.203 56.100 0.005 0.000 0.976 185 R CB -0.230 30.162 30.300 0.154 0.000 0.870 185 R HN 0.498 nan 8.270 nan 0.000 0.445 186 E N 1.273 121.501 120.200 0.046 0.000 2.047 186 E HA -0.233 4.117 4.350 -0.000 0.000 0.191 186 E C 2.145 178.761 176.600 0.028 0.000 0.987 186 E CA 1.118 57.561 56.400 0.071 0.000 0.799 186 E CB 0.099 29.878 29.700 0.130 0.000 0.752 186 E HN 0.177 nan 8.360 nan 0.000 0.449 187 R N 0.062 120.579 120.500 0.028 0.000 2.073 187 R HA -0.004 4.336 4.340 -0.000 0.000 0.229 187 R C 1.722 178.032 176.300 0.017 0.000 1.120 187 R CA 1.334 57.494 56.100 0.100 0.000 0.967 187 R CB -0.201 30.170 30.300 0.117 0.000 0.862 187 R HN 0.117 nan 8.270 nan 0.000 0.436 188 A N -0.010 122.692 122.820 -0.198 0.000 2.337 188 A HA 0.172 4.492 4.320 -0.000 0.000 0.227 188 A C 1.532 178.745 177.584 -0.619 0.000 1.259 188 A CA -0.021 51.777 52.037 -0.399 0.000 0.870 188 A CB -0.206 18.511 19.000 -0.471 0.000 0.927 188 A HN 0.513 nan 8.150 nan 0.000 0.497 189 I N -2.486 117.842 120.570 -0.403 0.000 4.139 189 I HA 0.231 4.401 4.170 -0.000 0.000 0.320 189 I C 2.131 178.211 176.117 -0.061 0.000 1.290 189 I CA 0.977 62.160 61.300 -0.194 0.000 1.253 189 I CB 0.343 38.325 38.000 -0.030 0.000 1.122 189 I HN 0.207 nan 8.210 nan 0.000 0.421 190 A N 0.884 123.702 122.820 -0.002 0.000 1.872 190 A HA -0.179 4.141 4.320 -0.000 0.000 0.214 190 A C 2.287 179.920 177.584 0.082 0.000 1.187 190 A CA 1.737 53.851 52.037 0.128 0.000 0.614 190 A CB -0.496 18.667 19.000 0.271 0.000 0.826 190 A HN 0.368 nan 8.150 nan 0.000 0.442 191 K N -0.354 119.974 120.400 -0.120 0.000 2.020 191 K HA -0.248 4.072 4.320 -0.000 0.000 0.212 191 K C 1.556 177.864 176.600 -0.488 0.000 1.050 191 K CA 2.061 57.875 56.287 -0.788 0.000 0.929 191 K CB -0.267 31.715 32.500 -0.863 0.000 0.714 191 K HN 0.364 nan 8.250 nan 0.000 0.443 192 D N -0.142 120.091 120.400 -0.278 0.000 2.084 192 D HA -0.126 4.514 4.640 -0.000 0.000 0.194 192 D C 1.508 177.746 176.300 -0.104 0.000 0.990 192 D CA 1.034 54.937 54.000 -0.163 0.000 0.826 192 D CB 0.080 40.843 40.800 -0.063 0.000 0.971 192 D HN 0.115 nan 8.370 nan 0.000 0.453 193 L N -1.614 119.575 121.223 -0.057 0.000 2.556 193 L HA 0.315 4.655 4.340 -0.000 0.000 0.226 193 L C 1.922 178.846 176.870 0.090 0.000 1.089 193 L CA 1.046 55.890 54.840 0.007 0.000 0.864 193 L CB -0.007 42.049 42.059 -0.006 0.000 1.067 193 L HN 0.261 nan 8.230 nan 0.000 0.477 194 G N -0.110 108.728 108.800 0.063 0.000 3.329 194 G HA2 -0.252 3.707 3.960 -0.000 0.000 0.220 194 G HA3 -0.252 3.707 3.960 -0.000 0.000 0.220 194 G C 0.511 175.492 174.900 0.136 0.000 1.358 194 G CA 0.309 45.489 45.100 0.135 0.000 0.856 194 G HN 0.757 nan 8.290 nan 0.000 0.551 195 A N -0.276 122.555 122.820 0.019 0.000 2.356 195 A HA 0.865 5.185 4.320 -0.000 0.000 0.310 195 A C -0.465 177.010 177.584 -0.181 0.000 1.075 195 A CA 0.200 52.121 52.037 -0.193 0.000 0.746 195 A CB 2.141 20.736 19.000 -0.676 0.000 1.221 195 A HN 1.819 nan 8.150 nan 0.000 0.443 196 V N 0.064 119.880 119.914 -0.162 0.000 2.733 196 V HA 0.606 4.726 4.120 -0.000 0.000 0.306 196 V C -1.064 174.957 176.094 -0.122 0.000 1.084 196 V CA -0.506 61.729 62.300 -0.108 0.000 0.905 196 V CB 1.509 33.317 31.823 -0.025 0.000 1.010 196 V HN 0.844 nan 8.190 nan 0.000 0.424 197 F N 4.976 124.720 119.950 -0.344 0.000 2.308 197 F HA 0.692 5.219 4.527 -0.000 0.000 0.370 197 F C -0.433 175.322 175.800 -0.075 0.000 1.100 197 F CA -0.937 56.917 58.000 -0.243 0.000 1.108 197 F CB 1.298 40.032 39.000 -0.444 0.000 1.293 197 F HN 0.515 nan 8.300 nan 0.000 0.478 198 L N 7.330 128.297 121.223 -0.426 0.000 2.325 198 L HA 0.362 4.702 4.340 -0.000 0.000 0.284 198 L C -0.546 176.082 176.870 -0.403 0.000 1.089 198 L CA 0.002 54.658 54.840 -0.308 0.000 0.836 198 L CB 0.509 42.402 42.059 -0.278 0.000 1.184 198 L HN 0.374 nan 8.230 nan 0.000 0.444 199 V N 3.705 123.528 119.914 -0.153 0.000 2.834 199 V HA 0.610 4.730 4.120 -0.000 0.000 0.301 199 V C 0.925 176.765 176.094 -0.423 0.000 1.066 199 V CA -0.252 62.012 62.300 -0.061 0.000 1.052 199 V CB 0.914 32.922 31.823 0.310 0.000 1.021 199 V HN 0.978 nan 8.190 nan 0.000 0.480 200 G N 3.398 112.084 108.800 -0.191 0.000 2.438 200 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.272 200 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.272 200 G C -0.934 173.901 174.900 -0.107 0.000 0.991 200 G CA -0.210 44.796 45.100 -0.157 0.000 1.348 200 G HN 0.600 nan 8.290 nan 0.000 0.483 201 I N 0.922 121.488 120.570 -0.006 0.000 2.418 201 I HA 0.693 4.863 4.170 -0.000 0.000 0.287 201 I C 1.205 177.186 176.117 -0.227 0.000 1.008 201 I CA 0.806 62.077 61.300 -0.048 0.000 1.104 201 I CB 1.758 39.751 38.000 -0.011 0.000 1.264 201 I HN 1.113 nan 8.210 nan 0.000 0.438 202 G N 3.970 112.545 108.800 -0.374 0.000 2.541 202 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.201 202 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.201 202 G C 0.624 174.923 174.900 -1.003 0.000 1.026 202 G CA -0.369 44.185 45.100 -0.909 0.000 0.687 202 G HN 0.967 nan 8.290 nan 0.000 0.492 203 G N 0.879 109.451 108.800 -0.380 0.000 2.483 203 G HA2 0.497 4.457 3.960 -0.000 0.000 0.248 203 G HA3 0.497 4.457 3.960 -0.000 0.000 0.248 203 G C 0.022 174.942 174.900 0.035 0.000 1.248 203 G CA 0.149 45.321 45.100 0.120 0.000 0.838 203 G HN 0.452 nan 8.290 nan 0.000 0.566 204 K N 0.297 120.739 120.400 0.070 0.000 2.326 204 K HA 0.339 4.659 4.320 -0.000 0.000 0.275 204 K C 0.182 176.811 176.600 0.048 0.000 1.018 204 K CA -0.358 55.944 56.287 0.024 0.000 0.962 204 K CB 0.888 33.392 32.500 0.008 0.000 0.953 204 K HN 0.136 nan 8.250 nan 0.000 0.475 205 L N 0.346 121.581 121.223 0.019 0.000 2.687 205 L HA 0.300 4.640 4.340 -0.000 0.000 0.252 205 L C 1.543 178.408 176.870 -0.008 0.000 1.115 205 L CA 0.191 55.047 54.840 0.026 0.000 0.893 205 L CB 0.788 42.874 42.059 0.045 0.000 1.670 205 L HN 0.663 nan 8.230 nan 0.000 0.531 206 S N -0.096 115.602 115.700 -0.003 0.000 2.383 206 S HA -0.165 4.305 4.470 -0.000 0.000 0.229 206 S C 1.007 175.589 174.600 -0.030 0.000 1.030 206 S CA 1.593 59.787 58.200 -0.010 0.000 1.002 206 S CB -0.352 62.847 63.200 -0.001 0.000 0.829 206 S HN 0.801 nan 8.310 nan 0.000 0.467 207 D N -0.533 119.847 120.400 -0.033 0.000 2.347 207 D HA 0.230 4.870 4.640 -0.000 0.000 0.213 207 D C 1.201 177.310 176.300 -0.318 0.000 0.985 207 D CA 0.809 54.775 54.000 -0.058 0.000 0.879 207 D CB -0.557 40.304 40.800 0.101 0.000 0.919 207 D HN 0.404 nan 8.370 nan 0.000 0.526 208 G N -0.280 108.310 108.800 -0.350 0.000 2.134 208 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.209 208 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.209 208 G C -0.560 173.912 174.900 -0.714 0.000 0.993 208 G CA -0.300 44.517 45.100 -0.471 0.000 0.669 208 G HN 0.583 nan 8.290 nan 0.000 0.519 209 H N 0.059 119.129 119.070 0.001 0.000 2.727 209 H HA 0.607 5.163 4.556 -0.000 0.000 0.330 209 H C 0.441 175.759 175.328 -0.015 0.000 0.986 209 H CA -1.150 54.889 56.048 -0.016 0.000 1.251 209 H CB 0.801 30.553 29.762 -0.017 0.000 1.493 209 H HN 0.379 nan 8.280 nan 0.000 0.515 210 R N 0.205 120.720 120.500 0.025 0.000 2.697 210 R HA -0.041 4.299 4.340 -0.000 0.000 0.265 210 R C 0.982 177.290 176.300 0.014 0.000 1.009 210 R CA -0.099 55.987 56.100 -0.023 0.000 1.099 210 R CB -0.062 30.146 30.300 -0.153 0.000 0.965 210 R HN 0.746 nan 8.270 nan 0.000 0.428 211 H N -0.118 118.910 119.070 -0.069 0.000 2.267 211 H HA -0.115 4.441 4.556 -0.000 0.000 0.297 211 H C -0.209 175.071 175.328 -0.080 0.000 1.080 211 H CA 2.287 58.299 56.048 -0.060 0.000 1.278 211 H CB 0.167 29.885 29.762 -0.074 0.000 1.365 211 H HN 0.713 nan 8.280 nan 0.000 0.489 212 D N -1.449 118.796 120.400 -0.259 0.000 2.756 212 D HA 0.217 4.857 4.640 -0.000 0.000 0.226 212 D C -0.875 175.282 176.300 -0.238 0.000 1.186 212 D CA -0.373 53.454 54.000 -0.289 0.000 0.845 212 D CB 1.810 42.413 40.800 -0.329 0.000 1.610 212 D HN 0.081 nan 8.370 nan 0.000 0.465 213 V N 2.209 121.990 119.914 -0.221 0.000 2.975 213 V HA 0.172 4.292 4.120 -0.000 0.000 0.300 213 V C 0.750 176.678 176.094 -0.276 0.000 1.186 213 V CA 0.581 62.738 62.300 -0.238 0.000 1.311 213 V CB 0.326 32.044 31.823 -0.175 0.000 0.917 213 V HN 0.589 nan 8.190 nan 0.000 0.512 214 R N 1.841 122.123 120.500 -0.364 0.000 2.781 214 R HA 0.737 5.077 4.340 -0.000 0.000 0.269 214 R C -0.786 175.375 176.300 -0.232 0.000 1.025 214 R CA 0.059 55.955 56.100 -0.341 0.000 0.914 214 R CB 1.760 31.738 30.300 -0.536 0.000 1.236 214 R HN 0.951 nan 8.270 nan 0.000 0.465 215 A N 2.386 125.095 122.820 -0.185 0.000 2.327 215 A HA 0.424 4.744 4.320 -0.000 0.000 0.283 215 A C -1.880 175.764 177.584 0.100 0.000 1.127 215 A CA -1.344 50.621 52.037 -0.119 0.000 0.810 215 A CB 0.432 19.252 19.000 -0.300 0.000 1.066 215 A HN 0.673 nan 8.150 nan 0.000 0.492 216 P HA -0.087 nan 4.420 nan 0.000 0.225 216 P C 0.079 177.454 177.300 0.125 0.000 1.156 216 P CA 1.342 64.605 63.100 0.271 0.000 0.787 216 P CB 0.006 31.830 31.700 0.206 0.000 0.802 217 D N -1.841 118.643 120.400 0.140 0.000 2.427 217 D HA 0.023 4.663 4.640 -0.000 0.000 0.224 217 D C 0.956 177.485 176.300 0.381 0.000 1.157 217 D CA -0.692 53.503 54.000 0.325 0.000 0.828 217 D CB -0.584 40.549 40.800 0.556 0.000 0.974 217 D HN 0.278 nan 8.370 nan 0.000 0.498 218 Y N -2.924 117.477 120.300 0.169 0.000 3.299 218 Y HA 0.327 4.877 4.550 0.000 0.000 0.195 218 Y C 0.089 176.067 175.900 0.131 0.000 0.972 218 Y CA -0.847 57.336 58.100 0.137 0.000 1.633 218 Y CB -0.313 38.163 38.460 0.027 0.000 1.465 218 Y HN -0.273 nan 8.280 nan 0.000 0.367 219 D N 3.266 123.734 120.400 0.113 0.000 2.414 219 D HA 0.037 4.677 4.640 -0.000 0.000 0.242 219 D C -0.824 175.529 176.300 0.088 0.000 1.129 219 D CA 0.397 54.506 54.000 0.182 0.000 0.885 219 D CB 0.667 41.598 40.800 0.218 0.000 1.198 219 D HN 0.365 nan 8.370 nan 0.000 0.437 220 D N 3.223 123.678 120.400 0.092 0.000 2.347 220 D HA 0.040 4.680 4.640 -0.000 0.000 0.235 220 D C 0.151 176.517 176.300 0.109 0.000 1.149 220 D CA -0.490 53.498 54.000 -0.021 0.000 0.850 220 D CB 0.361 41.183 40.800 0.037 0.000 1.061 220 D HN 0.559 nan 8.370 nan 0.000 0.487 221 W N 3.578 124.938 121.300 0.100 0.000 2.653 221 W HA 0.180 4.840 4.660 -0.000 0.000 0.391 221 W C 0.110 176.710 176.519 0.134 0.000 0.962 221 W CA -0.485 56.921 57.345 0.103 0.000 1.900 221 W CB -0.820 28.672 29.460 0.054 0.000 1.176 221 W HN 0.383 nan 8.180 nan 0.000 0.582 222 S N -0.722 115.057 115.700 0.131 0.000 2.684 222 S HA 0.094 4.564 4.470 -0.000 0.000 0.268 222 S C 0.311 174.973 174.600 0.103 0.000 1.075 222 S CA 0.096 58.389 58.200 0.154 0.000 1.184 222 S CB 0.032 63.252 63.200 0.032 0.000 1.129 222 S HN -0.082 nan 8.310 nan 0.000 0.630 223 T N 6.430 121.020 114.554 0.060 0.000 2.727 223 T HA 0.367 4.717 4.350 -0.000 0.000 0.295 223 T C -2.748 172.007 174.700 0.092 0.000 0.915 223 T CA -1.000 61.124 62.100 0.040 0.000 1.066 223 T CB 0.882 69.766 68.868 0.027 0.000 0.891 223 T HN 0.292 nan 8.240 nan 0.000 0.516 224 P HA 0.077 nan 4.420 nan 0.000 0.264 224 P C -0.065 177.271 177.300 0.059 0.000 1.193 224 P CA -0.146 62.995 63.100 0.068 0.000 0.763 224 P CB 0.618 32.332 31.700 0.023 0.000 0.810 225 S N 1.857 117.596 115.700 0.065 0.000 2.745 225 S HA 0.204 4.674 4.470 -0.000 0.000 0.292 225 S C 1.341 175.927 174.600 -0.023 0.000 1.127 225 S CA -0.667 57.571 58.200 0.063 0.000 1.007 225 S CB 0.656 63.929 63.200 0.122 0.000 1.165 225 S HN 0.465 nan 8.310 nan 0.000 0.544 226 E N 0.466 120.658 120.200 -0.013 0.000 2.169 226 E HA -0.194 4.156 4.350 -0.000 0.000 0.202 226 E C 1.610 178.116 176.600 -0.157 0.000 1.016 226 E CA 1.342 57.706 56.400 -0.062 0.000 0.817 226 E CB -0.782 28.914 29.700 -0.007 0.000 0.736 226 E HN 0.560 nan 8.360 nan 0.000 0.462 227 L N 0.046 121.111 121.223 -0.264 0.000 2.633 227 L HA -0.038 4.302 4.340 -0.000 0.000 0.235 227 L C 1.850 178.541 176.870 -0.299 0.000 1.163 227 L CA 0.763 55.436 54.840 -0.279 0.000 0.859 227 L CB -0.822 41.052 42.059 -0.308 0.000 0.973 227 L HN 0.417 nan 8.230 nan 0.000 0.451 228 G N -0.702 107.941 108.800 -0.262 0.000 2.498 228 G HA2 -0.308 3.651 3.960 -0.000 0.000 0.229 228 G HA3 -0.308 3.651 3.960 -0.000 0.000 0.229 228 G C 0.266 174.967 174.900 -0.331 0.000 1.156 228 G CA 0.228 45.122 45.100 -0.343 0.000 0.680 228 G HN 0.521 nan 8.290 nan 0.000 0.512 229 H N 1.162 120.091 119.070 -0.236 0.000 2.482 229 H HA 0.659 5.215 4.556 -0.000 0.000 0.344 229 H C 0.695 175.946 175.328 -0.128 0.000 1.151 229 H CA -0.212 55.617 56.048 -0.365 0.000 1.300 229 H CB 1.421 30.556 29.762 -1.045 0.000 1.494 229 H HN 0.638 nan 8.280 nan 0.000 0.542 230 A N 1.709 124.628 122.820 0.165 0.000 2.366 230 A HA 0.571 4.891 4.320 -0.000 0.000 0.272 230 A C 0.461 178.300 177.584 0.425 0.000 1.135 230 A CA 0.349 52.540 52.037 0.257 0.000 0.804 230 A CB -0.373 18.759 19.000 0.221 0.000 1.064 230 A HN 0.980 nan 8.150 nan 0.000 0.499 231 G N 0.315 109.315 108.800 0.333 0.000 2.521 231 G HA2 0.311 4.271 3.960 -0.000 0.000 0.589 231 G HA3 0.311 4.271 3.960 -0.000 0.000 0.589 231 G C -0.730 174.368 174.900 0.331 0.000 1.501 231 G CA -0.687 44.618 45.100 0.340 0.000 0.887 231 G HN 0.856 nan 8.290 nan 0.000 0.654 232 L N 1.665 123.064 121.223 0.293 0.000 2.857 232 L HA 0.324 4.664 4.340 -0.000 0.000 0.249 232 L C 1.242 178.311 176.870 0.331 0.000 1.172 232 L CA 0.049 55.074 54.840 0.308 0.000 0.980 232 L CB -0.880 41.308 42.059 0.214 0.000 1.299 232 L HN 0.825 nan 8.230 nan 0.000 0.535 233 N N -1.549 117.358 118.700 0.344 0.000 2.815 233 N HA 0.779 5.519 4.740 -0.000 0.000 0.315 233 N C -0.033 175.681 175.510 0.340 0.000 1.320 233 N CA -0.317 52.944 53.050 0.351 0.000 0.846 233 N CB 2.248 40.914 38.487 0.299 0.000 1.344 233 N HN -0.107 nan 8.380 nan 0.000 0.593 234 G N -0.755 108.177 108.800 0.220 0.000 2.338 234 G HA2 0.272 4.231 3.960 -0.000 0.000 0.295 234 G HA3 0.272 4.231 3.960 -0.000 0.000 0.295 234 G C -2.405 172.275 174.900 -0.367 0.000 1.461 234 G CA -0.673 44.232 45.100 -0.325 0.000 0.817 234 G HN 0.584 nan 8.290 nan 0.000 0.556 235 D N 0.065 120.090 120.400 -0.624 0.000 2.391 235 D HA 0.513 5.153 4.640 -0.000 0.000 0.245 235 D C 0.257 176.390 176.300 -0.279 0.000 1.069 235 D CA -0.263 53.582 54.000 -0.259 0.000 0.831 235 D CB 1.951 42.675 40.800 -0.128 0.000 1.204 235 D HN 0.416 nan 8.370 nan 0.000 0.503 236 I N 3.508 124.137 120.570 0.098 0.000 2.421 236 I HA 0.163 4.333 4.170 -0.000 0.000 0.291 236 I C -0.272 175.908 176.117 0.105 0.000 1.089 236 I CA -0.339 61.073 61.300 0.186 0.000 1.354 236 I CB -0.197 37.990 38.000 0.312 0.000 1.413 236 I HN 0.179 nan 8.210 nan 0.000 0.513 237 L N 6.822 128.083 121.223 0.063 0.000 2.371 237 L HA 0.979 5.319 4.340 -0.000 0.000 0.262 237 L C -0.505 176.450 176.870 0.142 0.000 1.006 237 L CA -0.824 54.080 54.840 0.106 0.000 0.818 237 L CB 1.854 43.957 42.059 0.073 0.000 1.354 237 L HN 0.337 nan 8.230 nan 0.000 0.415 238 V N -2.900 117.158 119.914 0.240 0.000 3.130 238 V HA 0.532 4.652 4.120 -0.000 0.000 0.310 238 V C -1.110 175.202 176.094 0.363 0.000 1.158 238 V CA -0.728 61.743 62.300 0.284 0.000 1.029 238 V CB 1.993 34.020 31.823 0.341 0.000 1.057 238 V HN 1.109 nan 8.190 nan 0.000 0.436 239 W N 2.866 124.255 121.300 0.148 0.000 2.356 239 W HA 0.342 5.002 4.660 0.000 0.000 0.311 239 W C -0.036 176.568 176.519 0.142 0.000 1.328 239 W CA 0.017 57.438 57.345 0.127 0.000 1.251 239 W CB 0.959 30.477 29.460 0.097 0.000 1.280 239 W HN 0.945 nan 8.180 nan 0.000 0.524 240 N N 8.290 126.744 118.700 -0.411 0.000 2.558 240 N HA 0.093 4.833 4.740 -0.000 0.000 0.233 240 N C -1.310 173.777 175.510 -0.705 0.000 1.038 240 N CA -1.523 51.243 53.050 -0.474 0.000 0.934 240 N CB 1.288 39.426 38.487 -0.582 0.000 1.175 240 N HN 0.170 nan 8.380 nan 0.000 0.512 241 P HA -0.185 nan 4.420 nan 0.000 0.216 241 P C 1.453 178.558 177.300 -0.325 0.000 1.153 241 P CA 0.964 63.884 63.100 -0.300 0.000 0.858 241 P CB 0.350 31.931 31.700 -0.199 0.000 0.789 242 V N 0.322 120.002 119.914 -0.390 0.000 2.233 242 V HA -0.215 3.905 4.120 -0.000 0.000 0.247 242 V C 2.755 178.682 176.094 -0.278 0.000 1.050 242 V CA 1.773 63.889 62.300 -0.307 0.000 1.010 242 V CB -1.184 30.452 31.823 -0.312 0.000 0.637 242 V HN 0.039 nan 8.190 nan 0.000 0.444 243 L N -0.980 120.037 121.223 -0.343 0.000 2.492 243 L HA 0.077 4.417 4.340 -0.000 0.000 0.223 243 L C 0.847 177.513 176.870 -0.340 0.000 1.132 243 L CA 0.451 55.112 54.840 -0.298 0.000 0.850 243 L CB -0.271 41.622 42.059 -0.277 0.000 0.966 243 L HN 0.464 nan 8.230 nan 0.000 0.454 244 E N 1.098 121.006 120.200 -0.487 0.000 2.271 244 E HA -0.228 4.122 4.350 -0.000 0.000 0.223 244 E C -0.425 175.647 176.600 -0.880 0.000 1.223 244 E CA 0.527 56.592 56.400 -0.558 0.000 0.704 244 E CB -0.917 28.702 29.700 -0.135 0.000 1.194 244 E HN 0.408 nan 8.360 nan 0.000 0.375 245 D N -1.793 117.791 120.400 -1.359 0.000 2.671 245 D HA 0.464 5.103 4.640 -0.000 0.000 0.273 245 D C -0.879 175.079 176.300 -0.569 0.000 1.264 245 D CA 0.002 53.489 54.000 -0.856 0.000 0.788 245 D CB 1.358 41.973 40.800 -0.308 0.000 1.324 245 D HN 0.118 nan 8.370 nan 0.000 0.424 246 A N 0.810 123.607 122.820 -0.038 0.000 2.462 246 A HA 0.437 4.756 4.320 -0.000 0.000 0.243 246 A C -0.897 176.776 177.584 0.148 0.000 1.076 246 A CA 0.262 52.397 52.037 0.163 0.000 0.773 246 A CB 0.007 19.119 19.000 0.187 0.000 1.010 246 A HN 0.352 nan 8.150 nan 0.000 0.493 247 F N 1.472 121.424 119.950 0.004 0.000 2.659 247 F HA 0.296 4.823 4.527 -0.000 0.000 0.342 247 F C 0.108 175.930 175.800 0.037 0.000 1.168 247 F CA -0.480 57.513 58.000 -0.013 0.000 1.003 247 F CB 1.279 40.266 39.000 -0.022 0.000 1.267 247 F HN 0.729 nan 8.300 nan 0.000 0.463 248 E N 4.833 124.874 120.200 -0.266 0.000 2.366 248 E HA 0.082 4.432 4.350 -0.000 0.000 0.266 248 E C -0.406 176.040 176.600 -0.258 0.000 1.015 248 E CA 0.069 56.361 56.400 -0.179 0.000 0.906 248 E CB 1.066 30.685 29.700 -0.134 0.000 0.979 248 E HN 0.825 nan 8.360 nan 0.000 0.443 249 L N 3.228 124.437 121.223 -0.023 0.000 2.433 249 L HA 0.207 4.547 4.340 -0.000 0.000 0.200 249 L C 0.512 177.445 176.870 0.105 0.000 1.059 249 L CA 0.757 55.633 54.840 0.061 0.000 0.835 249 L CB 0.296 42.468 42.059 0.188 0.000 1.076 249 L HN 0.329 nan 8.230 nan 0.000 0.481 250 S N -1.877 113.910 115.700 0.145 0.000 2.569 250 S HA 0.657 5.127 4.470 -0.000 0.000 0.280 250 S C -0.980 173.727 174.600 0.178 0.000 1.111 250 S CA -0.486 57.842 58.200 0.213 0.000 0.887 250 S CB 1.684 65.077 63.200 0.322 0.000 1.095 250 S HN 0.015 nan 8.310 nan 0.000 0.476 251 S N 2.960 118.775 115.700 0.192 0.000 2.640 251 S HA 0.642 5.112 4.470 -0.000 0.000 0.320 251 S C -0.413 174.335 174.600 0.246 0.000 1.097 251 S CA -0.713 57.597 58.200 0.184 0.000 1.092 251 S CB 0.699 63.980 63.200 0.136 0.000 0.988 251 S HN 0.710 nan 8.310 nan 0.000 0.470 252 M N 1.437 121.232 119.600 0.325 0.000 2.744 252 M HA 1.034 5.514 4.480 -0.000 0.000 0.283 252 M C -0.170 176.337 176.300 0.345 0.000 1.275 252 M CA -0.855 54.638 55.300 0.323 0.000 0.796 252 M CB 1.728 34.603 32.600 0.459 0.000 1.739 252 M HN 0.636 nan 8.290 nan 0.000 0.454 253 G N 0.224 109.183 108.800 0.266 0.000 2.328 253 G HA2 0.348 4.308 3.960 -0.000 0.000 0.299 253 G HA3 0.348 4.308 3.960 -0.000 0.000 0.299 253 G C -1.673 173.335 174.900 0.180 0.000 1.435 253 G CA -1.217 44.047 45.100 0.273 0.000 0.865 253 G HN 0.911 nan 8.290 nan 0.000 0.601 254 I N 1.751 122.424 120.570 0.172 0.000 2.668 254 I HA 0.089 4.259 4.170 -0.000 0.000 0.285 254 I C 1.182 177.372 176.117 0.122 0.000 1.168 254 I CA -0.216 61.159 61.300 0.126 0.000 1.424 254 I CB 0.384 38.454 38.000 0.117 0.000 1.377 254 I HN 0.281 nan 8.210 nan 0.000 0.560 255 R N 4.682 125.244 120.500 0.103 0.000 2.637 255 R HA 0.295 4.635 4.340 -0.000 0.000 0.269 255 R C -0.351 176.009 176.300 0.099 0.000 1.089 255 R CA -0.714 55.459 56.100 0.123 0.000 1.177 255 R CB 0.786 31.161 30.300 0.125 0.000 1.091 255 R HN 0.368 nan 8.270 nan 0.000 0.540 256 V N 2.104 122.088 119.914 0.116 0.000 2.715 256 V HA -0.058 4.061 4.120 -0.000 0.000 0.299 256 V C 0.054 176.179 176.094 0.050 0.000 1.054 256 V CA 0.151 62.491 62.300 0.068 0.000 1.077 256 V CB 0.910 32.785 31.823 0.087 0.000 0.972 256 V HN 0.855 nan 8.190 nan 0.000 0.484 257 D N 4.261 124.670 120.400 0.016 0.000 2.387 257 D HA 0.546 5.186 4.640 -0.000 0.000 0.255 257 D C 0.885 177.180 176.300 -0.008 0.000 1.081 257 D CA 0.028 54.027 54.000 -0.001 0.000 0.994 257 D CB 1.545 42.339 40.800 -0.009 0.000 1.127 257 D HN 0.537 nan 8.370 nan 0.000 0.513 258 A N 0.537 123.344 122.820 -0.023 0.000 1.940 258 A HA -0.226 4.094 4.320 -0.000 0.000 0.219 258 A C 1.621 179.199 177.584 -0.010 0.000 1.176 258 A CA 1.773 53.795 52.037 -0.024 0.000 0.631 258 A CB -0.817 18.160 19.000 -0.038 0.000 0.814 258 A HN 0.694 nan 8.150 nan 0.000 0.446 259 D N -0.491 119.899 120.400 -0.017 0.000 2.097 259 D HA -0.097 4.543 4.640 -0.000 0.000 0.197 259 D C 1.878 178.175 176.300 -0.005 0.000 0.984 259 D CA 1.905 55.894 54.000 -0.018 0.000 0.826 259 D CB -0.752 40.024 40.800 -0.040 0.000 0.973 259 D HN 0.422 nan 8.370 nan 0.000 0.460 260 T N 2.230 116.772 114.554 -0.020 0.000 2.915 260 T HA -0.073 4.277 4.350 -0.000 0.000 0.269 260 T C 1.923 176.623 174.700 -0.001 0.000 1.071 260 T CA 0.101 62.192 62.100 -0.014 0.000 1.132 260 T CB -0.102 68.732 68.868 -0.056 0.000 0.878 260 T HN 0.100 nan 8.240 nan 0.000 0.479 261 L N 1.583 122.814 121.223 0.014 0.000 1.976 261 L HA -0.172 4.167 4.340 -0.000 0.000 0.209 261 L C 2.239 179.131 176.870 0.036 0.000 1.071 261 L CA 2.082 56.949 54.840 0.044 0.000 0.746 261 L CB -0.475 41.636 42.059 0.087 0.000 0.890 261 L HN 0.302 nan 8.230 nan 0.000 0.432 262 K N -1.344 119.081 120.400 0.042 0.000 2.097 262 K HA -0.246 4.074 4.320 -0.000 0.000 0.205 262 K C 1.990 178.615 176.600 0.043 0.000 1.050 262 K CA 1.376 57.684 56.287 0.035 0.000 0.938 262 K CB -0.596 31.923 32.500 0.031 0.000 0.718 262 K HN 0.389 nan 8.250 nan 0.000 0.442 263 H N 2.050 121.090 119.070 -0.051 0.000 2.265 263 H HA -0.161 4.395 4.556 -0.000 0.000 0.293 263 H C 1.915 177.198 175.328 -0.076 0.000 1.089 263 H CA 2.250 58.259 56.048 -0.065 0.000 1.244 263 H CB -0.065 29.639 29.762 -0.097 0.000 1.355 263 H HN 0.253 nan 8.280 nan 0.000 0.485 264 Q N -0.901 118.744 119.800 -0.259 0.000 2.172 264 Q HA -0.049 4.291 4.340 -0.000 0.000 0.200 264 Q C 2.343 178.313 176.000 -0.049 0.000 0.964 264 Q CA 0.864 56.470 55.803 -0.329 0.000 0.855 264 Q CB 0.072 28.494 28.738 -0.528 0.000 0.918 264 Q HN 0.335 nan 8.270 nan 0.000 0.444 265 L N 0.737 121.947 121.223 -0.021 0.000 2.083 265 L HA -0.152 4.188 4.340 -0.000 0.000 0.209 265 L C 2.290 179.165 176.870 0.008 0.000 1.083 265 L CA 1.806 56.656 54.840 0.016 0.000 0.752 265 L CB -0.942 41.118 42.059 0.002 0.000 0.899 265 L HN 0.155 nan 8.230 nan 0.000 0.433 266 A N -0.777 122.033 122.820 -0.016 0.000 1.883 266 A HA -0.204 4.116 4.320 -0.000 0.000 0.217 266 A C 2.283 179.863 177.584 -0.007 0.000 1.186 266 A CA 1.821 53.850 52.037 -0.014 0.000 0.624 266 A CB -0.896 18.091 19.000 -0.020 0.000 0.822 266 A HN 0.388 nan 8.150 nan 0.000 0.444 267 L N -0.161 121.049 121.223 -0.023 0.000 2.187 267 L HA -0.159 4.181 4.340 -0.000 0.000 0.213 267 L C 2.681 179.597 176.870 0.076 0.000 1.100 267 L CA 1.761 56.620 54.840 0.032 0.000 0.765 267 L CB -0.436 41.668 42.059 0.076 0.000 0.904 267 L HN 0.709 nan 8.230 nan 0.000 0.437 268 T N -5.033 109.573 114.554 0.088 0.000 3.022 268 T HA 0.277 4.627 4.350 -0.000 0.000 0.250 268 T C 1.328 176.047 174.700 0.031 0.000 1.060 268 T CA 0.409 62.550 62.100 0.067 0.000 1.013 268 T CB 0.805 69.736 68.868 0.104 0.000 0.982 268 T HN 0.379 nan 8.240 nan 0.000 0.508 269 G N 2.558 111.373 108.800 0.024 0.000 2.130 269 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.216 269 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.216 269 G C -0.471 174.434 174.900 0.008 0.000 0.999 269 G CA -0.041 45.066 45.100 0.012 0.000 0.686 269 G HN 0.874 nan 8.290 nan 0.000 0.515 270 D N -0.966 119.439 120.400 0.009 0.000 2.405 270 D HA 0.475 5.115 4.640 -0.000 0.000 0.264 270 D C 0.586 176.872 176.300 -0.024 0.000 1.240 270 D CA -0.681 53.316 54.000 -0.005 0.000 0.893 270 D CB 0.605 41.405 40.800 -0.000 0.000 1.198 270 D HN 0.319 nan 8.370 nan 0.000 0.514 271 E N 0.539 120.725 120.200 -0.022 0.000 2.474 271 E HA -0.086 4.264 4.350 -0.000 0.000 0.194 271 E C 1.139 177.714 176.600 -0.042 0.000 1.041 271 E CA 0.165 56.545 56.400 -0.032 0.000 0.874 271 E CB 0.153 29.845 29.700 -0.014 0.000 0.914 271 E HN 0.536 nan 8.360 nan 0.000 0.498 272 D N 1.704 122.084 120.400 -0.034 0.000 2.311 272 D HA -0.224 4.416 4.640 -0.000 0.000 0.212 272 D C 1.542 177.810 176.300 -0.053 0.000 0.972 272 D CA 0.684 54.667 54.000 -0.028 0.000 0.887 272 D CB -0.104 40.688 40.800 -0.013 0.000 0.915 272 D HN 0.144 nan 8.370 nan 0.000 0.497 273 R N -0.265 120.162 120.500 -0.122 0.000 2.280 273 R HA 0.170 4.510 4.340 -0.000 0.000 0.207 273 R C 2.190 178.309 176.300 -0.302 0.000 1.043 273 R CA 0.008 55.941 56.100 -0.278 0.000 1.006 273 R CB -0.069 29.911 30.300 -0.535 0.000 0.885 273 R HN 0.231 nan 8.270 nan 0.000 0.467 274 L N 0.563 121.705 121.223 -0.135 0.000 2.552 274 L HA -0.062 4.278 4.340 -0.000 0.000 0.227 274 L C 1.630 178.515 176.870 0.025 0.000 1.146 274 L CA 0.639 55.459 54.840 -0.033 0.000 0.858 274 L CB 0.060 42.109 42.059 -0.017 0.000 0.969 274 L HN 0.118 nan 8.230 nan 0.000 0.451 275 E N -0.462 119.751 120.200 0.023 0.000 2.400 275 E HA 0.089 4.439 4.350 -0.000 0.000 0.195 275 E C 0.550 177.202 176.600 0.087 0.000 1.012 275 E CA 0.144 56.571 56.400 0.045 0.000 0.875 275 E CB 0.397 30.114 29.700 0.028 0.000 0.859 275 E HN 0.195 nan 8.360 nan 0.000 0.498 276 L N 1.177 122.491 121.223 0.151 0.000 2.436 276 L HA 0.089 4.429 4.340 -0.000 0.000 0.265 276 L C 1.628 178.639 176.870 0.235 0.000 1.168 276 L CA 0.381 55.357 54.840 0.225 0.000 0.815 276 L CB 0.418 42.693 42.059 0.361 0.000 1.109 276 L HN -0.072 nan 8.230 nan 0.000 0.462 277 E N 1.159 121.466 120.200 0.179 0.000 2.077 277 E HA -0.246 4.104 4.350 -0.000 0.000 0.193 277 E C 1.675 178.331 176.600 0.094 0.000 0.989 277 E CA 1.779 58.249 56.400 0.116 0.000 0.800 277 E CB -0.143 29.617 29.700 0.100 0.000 0.746 277 E HN 0.677 nan 8.360 nan 0.000 0.452 278 W N 1.044 122.335 121.300 -0.016 0.000 2.355 278 W HA -0.202 4.458 4.660 -0.000 0.000 0.309 278 W C 2.067 178.517 176.519 -0.116 0.000 1.206 278 W CA 1.894 59.171 57.345 -0.112 0.000 1.284 278 W CB -0.206 29.117 29.460 -0.228 0.000 1.145 278 W HN 0.201 nan 8.180 nan 0.000 0.502 279 H N -0.415 118.724 119.070 0.116 0.000 2.357 279 H HA -0.149 4.407 4.556 -0.000 0.000 0.301 279 H C 2.027 177.260 175.328 -0.158 0.000 1.082 279 H CA 1.968 58.005 56.048 -0.018 0.000 1.342 279 H CB -0.811 29.062 29.762 0.185 0.000 1.389 279 H HN 0.195 nan 8.280 nan 0.000 0.511 280 Q N 0.740 120.564 119.800 0.040 0.000 2.062 280 Q HA -0.134 4.206 4.340 -0.000 0.000 0.209 280 Q C 2.424 178.348 176.000 -0.126 0.000 0.996 280 Q CA 2.196 57.981 55.803 -0.030 0.000 0.859 280 Q CB -0.385 28.351 28.738 -0.003 0.000 0.920 280 Q HN 0.478 nan 8.270 nan 0.000 0.415 281 A N -0.700 121.996 122.820 -0.207 0.000 2.119 281 A HA -0.020 4.300 4.320 -0.000 0.000 0.216 281 A C 1.859 179.248 177.584 -0.325 0.000 1.152 281 A CA 0.740 52.637 52.037 -0.233 0.000 0.708 281 A CB -0.462 18.407 19.000 -0.220 0.000 0.805 281 A HN 0.402 nan 8.150 nan 0.000 0.460 282 L N -0.653 120.269 121.223 -0.500 0.000 1.994 282 L HA -0.102 4.237 4.340 -0.000 0.000 0.208 282 L C 2.068 178.794 176.870 -0.239 0.000 1.071 282 L CA 1.787 56.349 54.840 -0.462 0.000 0.745 282 L CB -0.609 41.049 42.059 -0.669 0.000 0.892 282 L HN 0.238 nan 8.230 nan 0.000 0.431 283 L N -0.036 121.076 121.223 -0.184 0.000 2.012 283 L HA -0.181 4.159 4.340 -0.000 0.000 0.210 283 L C 2.737 179.553 176.870 -0.090 0.000 1.073 283 L CA 1.763 56.541 54.840 -0.103 0.000 0.748 283 L CB -0.836 41.184 42.059 -0.066 0.000 0.891 283 L HN 0.254 nan 8.230 nan 0.000 0.431 284 R N -0.393 120.047 120.500 -0.100 0.000 2.303 284 R HA -0.020 4.320 4.340 -0.000 0.000 0.225 284 R C 0.878 177.131 176.300 -0.079 0.000 1.114 284 R CA 0.692 56.744 56.100 -0.079 0.000 1.007 284 R CB -0.415 29.837 30.300 -0.080 0.000 0.861 284 R HN 0.525 nan 8.270 nan 0.000 0.471 285 G N 0.839 109.580 108.800 -0.098 0.000 2.291 285 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.271 285 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.271 285 G C 0.196 175.042 174.900 -0.090 0.000 1.099 285 G CA 0.330 45.378 45.100 -0.087 0.000 0.919 285 G HN 0.455 nan 8.290 nan 0.000 0.496 286 E N -1.027 119.099 120.200 -0.123 0.000 2.290 286 E HA 0.224 4.574 4.350 -0.000 0.000 0.197 286 E C 1.514 178.047 176.600 -0.113 0.000 0.948 286 E CA 0.272 56.604 56.400 -0.114 0.000 0.895 286 E CB 0.162 29.783 29.700 -0.131 0.000 0.865 286 E HN 0.708 nan 8.360 nan 0.000 0.486 287 M N 1.980 121.497 119.600 -0.138 0.000 2.314 287 M HA 0.293 4.773 4.480 -0.000 0.000 0.342 287 M C -2.188 174.072 176.300 -0.066 0.000 1.171 287 M CA -2.138 53.100 55.300 -0.104 0.000 1.098 287 M CB 0.557 33.083 32.600 -0.123 0.000 1.559 287 M HN -0.191 nan 8.290 nan 0.000 0.459 288 P HA -0.015 nan 4.420 nan 0.000 0.271 288 P C -1.032 176.264 177.300 -0.007 0.000 1.244 288 P CA -0.294 62.797 63.100 -0.015 0.000 0.793 288 P CB 0.362 32.063 31.700 0.001 0.000 0.984 289 Q N 0.768 120.572 119.800 0.005 0.000 2.297 289 Q HA 0.345 4.685 4.340 -0.000 0.000 0.267 289 Q C -0.548 175.468 176.000 0.026 0.000 1.006 289 Q CA 0.382 56.196 55.803 0.018 0.000 0.896 289 Q CB -0.231 28.520 28.738 0.021 0.000 1.186 289 Q HN 0.586 nan 8.270 nan 0.000 0.392 290 T N 1.476 116.049 114.554 0.032 0.000 2.896 290 T HA 0.613 4.963 4.350 -0.000 0.000 0.297 290 T C -0.648 174.073 174.700 0.036 0.000 1.108 290 T CA -0.910 61.206 62.100 0.028 0.000 1.004 290 T CB 0.889 69.754 68.868 -0.004 0.000 1.159 290 T HN 0.664 nan 8.240 nan 0.000 0.499 291 I N 1.231 121.827 120.570 0.044 0.000 2.378 291 I HA 0.730 4.900 4.170 -0.000 0.000 0.291 291 I C -0.011 176.014 176.117 -0.154 0.000 0.992 291 I CA -0.268 61.054 61.300 0.036 0.000 1.154 291 I CB 0.751 38.833 38.000 0.137 0.000 1.315 291 I HN 1.062 nan 8.210 nan 0.000 0.448 292 G N 3.974 112.545 108.800 -0.382 0.000 2.788 292 G HA2 0.851 4.811 3.960 -0.000 0.000 0.293 292 G HA3 0.851 4.811 3.960 -0.000 0.000 0.293 292 G C -1.022 173.313 174.900 -0.942 0.000 1.392 292 G CA -0.442 44.007 45.100 -1.085 0.000 0.810 292 G HN 0.976 nan 8.290 nan 0.000 0.508 293 G N -2.348 105.699 108.800 -1.255 0.000 2.349 293 G HA2 0.643 4.603 3.960 -0.000 0.000 0.294 293 G HA3 0.643 4.603 3.960 -0.000 0.000 0.294 293 G C -0.868 173.908 174.900 -0.207 0.000 1.380 293 G CA 0.301 45.162 45.100 -0.398 0.000 0.811 293 G HN 1.492 nan 8.290 nan 0.000 0.519 294 G N -0.724 108.150 108.800 0.123 0.000 2.513 294 G HA2 0.654 4.614 3.960 -0.000 0.000 0.317 294 G HA3 0.654 4.614 3.960 -0.000 0.000 0.317 294 G C -0.763 174.340 174.900 0.340 0.000 1.277 294 G CA -0.632 44.606 45.100 0.230 0.000 0.955 294 G HN 0.654 nan 8.290 nan 0.000 0.484 295 I N 1.685 122.522 120.570 0.444 0.000 2.404 295 I HA 0.386 4.556 4.170 -0.000 0.000 0.293 295 I C 1.023 177.347 176.117 0.345 0.000 0.992 295 I CA -0.933 60.622 61.300 0.425 0.000 1.149 295 I CB 2.055 40.392 38.000 0.561 0.000 1.315 295 I HN 0.554 nan 8.210 nan 0.000 0.446 296 G N 4.153 113.074 108.800 0.201 0.000 2.340 296 G HA2 0.089 4.049 3.960 -0.000 0.000 0.245 296 G HA3 0.089 4.049 3.960 -0.000 0.000 0.245 296 G C 0.317 175.293 174.900 0.127 0.000 1.294 296 G CA -0.149 45.007 45.100 0.093 0.000 0.896 296 G HN 0.797 nan 8.290 nan 0.000 0.522 297 Q N 1.421 121.154 119.800 -0.110 0.000 2.134 297 Q HA -0.047 4.293 4.340 -0.000 0.000 0.195 297 Q C 2.784 178.768 176.000 -0.028 0.000 0.958 297 Q CA 1.229 56.837 55.803 -0.325 0.000 0.840 297 Q CB 0.099 28.406 28.738 -0.717 0.000 0.918 297 Q HN 0.590 nan 8.270 nan 0.000 0.467 298 S N 0.662 116.356 115.700 -0.011 0.000 2.414 298 S HA -0.028 4.442 4.470 -0.000 0.000 0.227 298 S C 1.779 176.458 174.600 0.132 0.000 1.022 298 S CA 0.642 58.886 58.200 0.072 0.000 0.958 298 S CB -0.018 63.231 63.200 0.081 0.000 0.797 298 S HN 0.215 nan 8.310 nan 0.000 0.493 299 R N 0.560 121.134 120.500 0.124 0.000 2.075 299 R HA -0.001 4.339 4.340 -0.000 0.000 0.232 299 R C 2.272 178.772 176.300 0.333 0.000 1.126 299 R CA 1.041 57.270 56.100 0.214 0.000 0.963 299 R CB -0.400 29.903 30.300 0.004 0.000 0.858 299 R HN 0.287 nan 8.270 nan 0.000 0.435 300 L N 0.235 121.594 121.223 0.227 0.000 2.093 300 L HA -0.107 4.233 4.340 -0.000 0.000 0.208 300 L C 1.833 178.790 176.870 0.145 0.000 1.085 300 L CA 1.949 56.892 54.840 0.172 0.000 0.755 300 L CB -0.598 41.535 42.059 0.123 0.000 0.904 300 L HN 0.056 nan 8.230 nan 0.000 0.435 301 T N -0.430 114.224 114.554 0.167 0.000 2.737 301 T HA -0.195 4.155 4.350 -0.000 0.000 0.265 301 T C 1.858 176.615 174.700 0.094 0.000 1.038 301 T CA 1.741 63.922 62.100 0.135 0.000 1.144 301 T CB -0.215 68.733 68.868 0.133 0.000 0.866 301 T HN 0.392 nan 8.240 nan 0.000 0.434 302 M N 0.754 120.423 119.600 0.115 0.000 2.115 302 M HA -0.119 4.361 4.480 -0.000 0.000 0.258 302 M C 2.179 178.471 176.300 -0.012 0.000 1.071 302 M CA 1.697 57.041 55.300 0.073 0.000 1.100 302 M CB -0.437 32.263 32.600 0.167 0.000 1.292 302 M HN 0.189 nan 8.290 nan 0.000 0.415 303 L N 0.730 121.941 121.223 -0.021 0.000 1.963 303 L HA -0.289 4.051 4.340 -0.000 0.000 0.220 303 L C 2.269 179.176 176.870 0.062 0.000 1.076 303 L CA 2.181 56.950 54.840 -0.118 0.000 0.772 303 L CB -0.957 41.087 42.059 -0.025 0.000 0.892 303 L HN 0.511 nan 8.230 nan 0.000 0.435 304 L N -0.782 120.486 121.223 0.074 0.000 2.217 304 L HA -0.166 4.173 4.340 -0.000 0.000 0.211 304 L C 2.100 179.031 176.870 0.101 0.000 1.107 304 L CA 0.564 55.465 54.840 0.100 0.000 0.783 304 L CB -0.297 41.790 42.059 0.047 0.000 0.919 304 L HN 0.331 nan 8.230 nan 0.000 0.442 305 L N -0.294 120.955 121.223 0.043 0.000 2.685 305 L HA 0.098 4.438 4.340 -0.000 0.000 0.233 305 L C 0.291 177.136 176.870 -0.042 0.000 1.173 305 L CA -0.061 54.772 54.840 -0.013 0.000 0.961 305 L CB -0.278 41.752 42.059 -0.049 0.000 1.217 305 L HN 0.305 nan 8.230 nan 0.000 0.478 306 Q N 1.010 120.784 119.800 -0.043 0.000 2.423 306 Q HA -0.187 4.153 4.340 -0.000 0.000 0.332 306 Q C -0.677 175.245 176.000 -0.131 0.000 1.355 306 Q CA 0.586 56.312 55.803 -0.129 0.000 0.947 306 Q CB -1.201 27.446 28.738 -0.151 0.000 1.189 306 Q HN 0.490 nan 8.270 nan 0.000 0.418 307 L N -0.676 120.480 121.223 -0.112 0.000 2.334 307 L HA 0.309 4.649 4.340 -0.000 0.000 0.275 307 L C -1.368 175.439 176.870 -0.106 0.000 1.036 307 L CA -2.301 52.485 54.840 -0.090 0.000 0.807 307 L CB 0.999 43.027 42.059 -0.052 0.000 1.231 307 L HN -0.058 nan 8.230 nan 0.000 0.438 308 P HA -0.059 nan 4.420 nan 0.000 0.221 308 P C -0.169 177.095 177.300 -0.060 0.000 1.150 308 P CA 1.294 64.339 63.100 -0.092 0.000 0.800 308 P CB 0.222 31.877 31.700 -0.074 0.000 0.787 309 H N -1.731 117.254 119.070 -0.143 0.000 2.851 309 H HA 0.264 4.820 4.556 -0.000 0.000 0.372 309 H C 0.532 175.785 175.328 -0.125 0.000 1.158 309 H CA -0.748 55.191 56.048 -0.183 0.000 1.159 309 H CB 1.674 31.259 29.762 -0.295 0.000 1.757 309 H HN -0.210 nan 8.280 nan 0.000 0.546 310 I N 2.150 122.836 120.570 0.195 0.000 2.676 310 I HA -0.062 4.108 4.170 -0.000 0.000 0.259 310 I C 1.778 178.068 176.117 0.288 0.000 1.194 310 I CA 1.212 62.647 61.300 0.225 0.000 1.473 310 I CB -0.000 38.136 38.000 0.226 0.000 1.096 310 I HN 0.739 nan 8.210 nan 0.000 0.443 311 G N -0.368 108.552 108.800 0.199 0.000 2.848 311 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.208 311 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.208 311 G C 1.334 176.242 174.900 0.015 0.000 1.152 311 G CA -0.002 45.155 45.100 0.094 0.000 0.789 311 G HN 0.445 nan 8.290 nan 0.000 0.531 312 Q N -0.504 119.290 119.800 -0.010 0.000 2.408 312 Q HA 0.089 4.429 4.340 -0.000 0.000 0.205 312 Q C 2.328 178.344 176.000 0.028 0.000 0.919 312 Q CA 0.619 56.416 55.803 -0.010 0.000 0.932 312 Q CB 0.569 29.285 28.738 -0.037 0.000 1.058 312 Q HN 0.524 nan 8.270 nan 0.000 0.517 313 V N -3.253 116.704 119.914 0.072 0.000 3.661 313 V HA 0.200 4.320 4.120 -0.000 0.000 0.271 313 V C 0.297 176.458 176.094 0.112 0.000 1.315 313 V CA -0.081 62.260 62.300 0.069 0.000 1.072 313 V CB 0.532 32.403 31.823 0.080 0.000 0.830 313 V HN 0.060 nan 8.190 nan 0.000 0.443 314 Q N 0.824 120.730 119.800 0.176 0.000 2.305 314 Q HA 0.698 5.038 4.340 -0.000 0.000 0.271 314 Q C -0.886 175.275 176.000 0.269 0.000 1.046 314 Q CA -0.288 55.664 55.803 0.249 0.000 0.798 314 Q CB 2.377 31.316 28.738 0.335 0.000 1.286 314 Q HN 0.456 nan 8.270 nan 0.000 0.435 315 A N 3.019 125.948 122.820 0.181 0.000 2.805 315 A HA 0.561 4.881 4.320 -0.000 0.000 0.301 315 A C 0.221 177.847 177.584 0.069 0.000 1.557 315 A CA 0.470 52.579 52.037 0.119 0.000 1.254 315 A CB -0.386 18.625 19.000 0.019 0.000 1.114 315 A HN 0.727 nan 8.150 nan 0.000 0.553 316 G N 0.062 108.954 108.800 0.153 0.000 2.795 316 G HA2 0.611 4.571 3.960 -0.000 0.000 0.267 316 G HA3 0.611 4.571 3.960 -0.000 0.000 0.267 316 G C -0.267 174.357 174.900 -0.461 0.000 1.362 316 G CA 0.072 45.047 45.100 -0.209 0.000 1.048 316 G HN 1.445 nan 8.290 nan 0.000 0.547 317 V N -3.031 116.422 119.914 -0.768 0.000 2.448 317 V HA 0.820 4.940 4.120 -0.000 0.000 0.295 317 V C -1.448 174.204 176.094 -0.737 0.000 1.025 317 V CA -1.205 60.763 62.300 -0.553 0.000 0.859 317 V CB 0.849 32.508 31.823 -0.273 0.000 0.988 317 V HN 0.666 nan 8.190 nan 0.000 0.431 318 W N 3.077 124.390 121.300 0.022 0.000 2.864 318 W HA 0.743 5.403 4.660 -0.000 0.000 0.343 318 W C -2.450 174.081 176.519 0.019 0.000 1.109 318 W CA -2.169 55.192 57.345 0.027 0.000 1.192 318 W CB 1.402 30.860 29.460 -0.003 0.000 1.426 318 W HN 0.381 nan 8.180 nan 0.000 0.529 319 P HA 0.017 nan 4.420 nan 0.000 0.270 319 P C 0.548 177.927 177.300 0.131 0.000 1.227 319 P CA 0.377 63.572 63.100 0.159 0.000 0.788 319 P CB 0.557 32.346 31.700 0.147 0.000 0.926 320 A N 2.205 125.075 122.820 0.083 0.000 1.892 320 A HA -0.241 4.079 4.320 -0.000 0.000 0.218 320 A C 2.144 179.759 177.584 0.052 0.000 1.188 320 A CA 2.513 54.585 52.037 0.059 0.000 0.631 320 A CB -1.790 17.234 19.000 0.041 0.000 0.822 320 A HN 0.571 nan 8.150 nan 0.000 0.447 321 A N -1.213 121.639 122.820 0.053 0.000 2.019 321 A HA 0.079 4.399 4.320 -0.000 0.000 0.219 321 A C 2.250 179.854 177.584 0.033 0.000 1.164 321 A CA 1.831 53.892 52.037 0.039 0.000 0.644 321 A CB -0.630 18.394 19.000 0.041 0.000 0.805 321 A HN 0.991 nan 8.150 nan 0.000 0.449 322 V N -1.128 118.817 119.914 0.052 0.000 3.125 322 V HA 0.058 4.178 4.120 -0.000 0.000 0.249 322 V C 2.148 178.210 176.094 -0.053 0.000 1.113 322 V CA 1.075 63.378 62.300 0.006 0.000 1.106 322 V CB -0.510 31.343 31.823 0.051 0.000 0.768 322 V HN 0.548 nan 8.190 nan 0.000 0.468 323 R N 0.853 121.367 120.500 0.023 0.000 2.148 323 R HA -0.109 4.231 4.340 -0.000 0.000 0.227 323 R C 1.541 177.833 176.300 -0.013 0.000 1.103 323 R CA 1.650 57.760 56.100 0.016 0.000 0.983 323 R CB 0.050 30.395 30.300 0.076 0.000 0.874 323 R HN 0.824 nan 8.270 nan 0.000 0.451 324 E N -1.515 118.682 120.200 -0.006 0.000 2.585 324 E HA 0.175 4.525 4.350 -0.000 0.000 0.206 324 E C 0.412 177.001 176.600 -0.018 0.000 1.007 324 E CA -0.136 56.258 56.400 -0.010 0.000 1.028 324 E CB 1.125 30.827 29.700 0.002 0.000 1.087 324 E HN -0.155 nan 8.360 nan 0.000 0.455 325 S N -0.706 114.974 115.700 -0.033 0.000 2.692 325 S HA 0.204 4.674 4.470 -0.000 0.000 0.269 325 S C -0.133 174.434 174.600 -0.054 0.000 1.080 325 S CA -0.184 57.996 58.200 -0.034 0.000 1.058 325 S CB 1.018 64.204 63.200 -0.022 0.000 0.982 325 S HN 0.161 nan 8.310 nan 0.000 0.534 326 V N 5.496 125.356 119.914 -0.090 0.000 2.311 326 V HA 0.399 4.519 4.120 -0.000 0.000 0.275 326 V C -2.374 173.644 176.094 -0.127 0.000 1.022 326 V CA -2.053 60.170 62.300 -0.128 0.000 0.830 326 V CB 0.960 32.640 31.823 -0.238 0.000 1.012 326 V HN 0.227 nan 8.190 nan 0.000 0.452 327 P HA 0.081 nan 4.420 nan 0.000 0.268 327 P C 0.370 177.626 177.300 -0.074 0.000 1.208 327 P CA 0.413 63.474 63.100 -0.065 0.000 0.777 327 P CB 0.772 32.444 31.700 -0.046 0.000 0.875 328 S N -1.428 114.247 115.700 -0.041 0.000 3.593 328 S HA -0.144 4.325 4.470 -0.000 0.000 0.301 328 S C 0.392 174.978 174.600 -0.024 0.000 1.209 328 S CA 0.235 58.428 58.200 -0.012 0.000 0.878 328 S CB -2.229 60.963 63.200 -0.014 0.000 1.000 328 S HN 0.455 nan 8.310 nan 0.000 0.578 329 L N 1.766 122.955 121.223 -0.056 0.000 2.565 329 L HA 0.422 4.762 4.340 -0.000 0.000 0.275 329 L C 0.335 177.248 176.870 0.072 0.000 1.137 329 L CA 0.296 55.104 54.840 -0.053 0.000 0.915 329 L CB 0.109 42.104 42.059 -0.107 0.000 1.232 329 L HN 0.399 nan 8.230 nan 0.000 0.473 330 L N 0.000 121.284 121.223 0.102 0.000 2.949 330 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 330 L CA 0.000 54.931 54.840 0.152 0.000 0.813 330 L CB 0.000 42.159 42.059 0.166 0.000 0.961 330 L HN 0.000 nan 8.230 nan 0.000 0.502