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 3f3s_1_B DATA FIRST_RESID 6 DATA SEQUENCE AGCVVIVGSG VIGRSWAMLF ASGGFQVKLY DIEQQQIRNA LENIRKEMKL DATA SEQUENCE LEQAGSLKGS LSVEEQLSLI SGCPNIQEAV EGAMHIQECV PEDLELKKKI DATA SEQUENCE FAQLDSIIDD RVILSSSTSC LMPSKLFAGL VHVKQCIVAH PVNPPYYIPL DATA SEQUENCE VELVPHPETA PTTVDRTHAL MKKIGQCPMR VQKEVAGFVL NRLQYAIISE DATA SEQUENCE AWRLVEEGIV SPSDLDLVMS EGLGMRYAFI GPLETMHLNA EGMLSYCDRY DATA SEQUENCE SEGIKHVLQT FGPIPEFSRA TAEKVNQDMC MKVPDDPEHL AARRQWRDEC DATA SEQUENCE LMRLAKLKSQ V 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 6 A HA 0.000 nan 4.320 nan 0.000 0.244 6 A C 0.000 177.624 177.584 0.067 0.000 1.274 6 A CA 0.000 52.088 52.037 0.085 0.000 0.836 6 A CB 0.000 19.051 19.000 0.085 0.000 0.831 7 G N -2.573 106.281 108.800 0.089 0.000 2.361 7 G HA2 0.556 4.515 3.960 -0.001 0.000 0.305 7 G HA3 0.556 4.515 3.960 -0.001 0.000 0.305 7 G C -0.098 174.850 174.900 0.080 0.000 1.367 7 G CA 0.331 45.462 45.100 0.052 0.000 0.951 7 G HN 2.536 nan 8.290 nan 0.000 0.615 8 C N -0.796 118.521 119.300 0.029 0.000 2.347 8 C HA 0.906 5.366 4.460 -0.001 0.000 0.366 8 C C 0.566 175.503 174.990 -0.087 0.000 1.241 8 C CA -0.803 58.226 59.018 0.017 0.000 2.360 8 C CB 0.812 28.558 27.740 0.010 0.000 2.290 8 C HN 1.006 nan 8.230 nan 0.000 0.587 9 V N 2.192 122.016 119.914 -0.150 0.000 2.459 9 V HA 0.534 4.653 4.120 -0.001 0.000 0.295 9 V C 0.012 175.998 176.094 -0.180 0.000 1.029 9 V CA -0.287 61.824 62.300 -0.315 0.000 0.874 9 V CB 1.270 32.639 31.823 -0.757 0.000 0.985 9 V HN 0.853 nan 8.190 nan 0.000 0.438 10 V N 5.619 125.441 119.914 -0.154 0.000 2.483 10 V HA 0.488 4.607 4.120 -0.001 0.000 0.295 10 V C -0.221 175.845 176.094 -0.046 0.000 1.035 10 V CA -0.586 61.671 62.300 -0.072 0.000 0.896 10 V CB 1.841 33.620 31.823 -0.072 0.000 0.986 10 V HN 0.577 nan 8.190 nan 0.000 0.447 11 I N 5.030 125.623 120.570 0.039 0.000 2.330 11 I HA 0.332 4.501 4.170 -0.001 0.000 0.289 11 I C -0.098 176.103 176.117 0.139 0.000 1.001 11 I CA -0.495 60.860 61.300 0.091 0.000 1.193 11 I CB 1.567 39.659 38.000 0.153 0.000 1.345 11 I HN 0.250 nan 8.210 nan 0.000 0.461 12 V N 5.589 125.584 119.914 0.136 0.000 2.304 12 V HA 0.698 4.817 4.120 -0.001 0.000 0.269 12 V C 0.548 176.733 176.094 0.152 0.000 1.036 12 V CA -0.287 62.143 62.300 0.218 0.000 0.840 12 V CB 0.673 32.584 31.823 0.146 0.000 1.036 12 V HN 1.058 nan 8.190 nan 0.000 0.466 13 G N 3.583 112.448 108.800 0.108 0.000 3.017 13 G HA2 -0.124 3.835 3.960 -0.001 0.000 0.680 13 G HA3 -0.124 3.835 3.960 -0.001 0.000 0.680 13 G C -0.092 174.849 174.900 0.069 0.000 1.179 13 G CA -0.349 44.781 45.100 0.051 0.000 1.142 13 G HN 0.609 nan 8.290 nan 0.000 0.489 14 S N 1.280 116.995 115.700 0.025 0.000 2.704 14 S HA 0.532 5.001 4.470 -0.001 0.000 0.241 14 S C 1.404 176.030 174.600 0.043 0.000 1.264 14 S CA 0.281 58.509 58.200 0.046 0.000 1.236 14 S CB 0.522 63.732 63.200 0.017 0.000 0.928 14 S HN 1.251 nan 8.310 nan 0.000 0.492 15 G N 0.574 109.409 108.800 0.058 0.000 2.695 15 G HA2 0.375 4.334 3.960 -0.001 0.000 0.213 15 G HA3 0.375 4.334 3.960 -0.001 0.000 0.213 15 G C 1.053 175.990 174.900 0.061 0.000 1.406 15 G CA -0.444 44.685 45.100 0.049 0.000 1.049 15 G HN 0.198 nan 8.290 nan 0.000 0.573 16 V N 0.461 120.408 119.914 0.055 0.000 2.255 16 V HA -0.138 3.981 4.120 -0.001 0.000 0.247 16 V C 2.800 178.924 176.094 0.049 0.000 1.051 16 V CA 1.263 63.590 62.300 0.045 0.000 1.018 16 V CB -0.509 31.338 31.823 0.040 0.000 0.641 16 V HN 0.438 nan 8.190 nan 0.000 0.445 17 I N 0.884 121.500 120.570 0.076 0.000 2.286 17 I HA -0.102 4.068 4.170 -0.001 0.000 0.245 17 I C 2.671 178.904 176.117 0.193 0.000 1.104 17 I CA 1.870 63.219 61.300 0.081 0.000 1.397 17 I CB -1.938 36.151 38.000 0.148 0.000 1.072 17 I HN 0.389 nan 8.210 nan 0.000 0.417 18 G N 0.874 109.823 108.800 0.249 0.000 2.440 18 G HA2 -0.270 3.689 3.960 -0.001 0.000 0.218 18 G HA3 -0.270 3.689 3.960 -0.001 0.000 0.218 18 G C 1.908 176.956 174.900 0.247 0.000 1.154 18 G CA 0.556 45.838 45.100 0.304 0.000 0.767 18 G HN 0.313 nan 8.290 nan 0.000 0.552 19 R N 0.455 121.039 120.500 0.141 0.000 2.081 19 R HA -0.030 4.310 4.340 -0.001 0.000 0.235 19 R C 3.061 179.403 176.300 0.070 0.000 1.131 19 R CA 1.535 57.690 56.100 0.091 0.000 0.960 19 R CB -0.283 30.041 30.300 0.040 0.000 0.856 19 R HN 0.363 nan 8.270 nan 0.000 0.436 20 S N -0.079 115.637 115.700 0.027 0.000 2.356 20 S HA -0.155 4.314 4.470 -0.001 0.000 0.223 20 S C 1.566 176.175 174.600 0.014 0.000 1.032 20 S CA 1.122 59.294 58.200 -0.047 0.000 1.005 20 S CB -0.405 62.708 63.200 -0.146 0.000 0.867 20 S HN 0.419 nan 8.310 nan 0.000 0.449 21 W N 1.941 123.283 121.300 0.069 0.000 2.338 21 W HA -0.149 4.511 4.660 -0.001 0.000 0.304 21 W C 2.854 179.486 176.519 0.189 0.000 1.212 21 W CA 0.710 58.107 57.345 0.087 0.000 1.264 21 W CB -0.473 29.133 29.460 0.244 0.000 1.142 21 W HN 0.318 nan 8.180 nan 0.000 0.512 22 A N -0.085 122.990 122.820 0.425 0.000 1.908 22 A HA -0.252 4.067 4.320 -0.001 0.000 0.218 22 A C 1.916 179.656 177.584 0.260 0.000 1.181 22 A CA 1.996 54.235 52.037 0.336 0.000 0.627 22 A CB -0.845 18.284 19.000 0.214 0.000 0.818 22 A HN 0.288 nan 8.150 nan 0.000 0.445 23 M N -0.975 118.724 119.600 0.165 0.000 2.175 23 M HA -0.056 4.424 4.480 -0.001 0.000 0.264 23 M C 2.147 178.598 176.300 0.252 0.000 1.063 23 M CA 1.130 56.506 55.300 0.127 0.000 1.119 23 M CB -0.429 32.101 32.600 -0.116 0.000 1.377 23 M HN 0.391 nan 8.290 nan 0.000 0.415 24 L N -0.985 120.358 121.223 0.200 0.000 2.027 24 L HA -0.189 4.150 4.340 -0.001 0.000 0.206 24 L C 2.314 179.205 176.870 0.035 0.000 1.074 24 L CA 1.344 56.202 54.840 0.029 0.000 0.745 24 L CB -0.477 41.475 42.059 -0.179 0.000 0.898 24 L HN 0.147 nan 8.230 nan 0.000 0.433 25 F N -0.218 119.867 119.950 0.226 0.000 2.146 25 F HA -0.158 4.368 4.527 -0.001 0.000 0.298 25 F C 2.567 178.539 175.800 0.287 0.000 1.096 25 F CA 1.063 59.205 58.000 0.236 0.000 1.275 25 F CB -0.960 38.124 39.000 0.140 0.000 1.008 25 F HN 0.012 nan 8.300 nan 0.000 0.480 26 A N -0.054 122.988 122.820 0.369 0.000 1.902 26 A HA -0.219 4.100 4.320 -0.001 0.000 0.217 26 A C 2.385 180.072 177.584 0.173 0.000 1.181 26 A CA 2.115 54.296 52.037 0.240 0.000 0.623 26 A CB -1.271 17.834 19.000 0.175 0.000 0.818 26 A HN 0.409 nan 8.150 nan 0.000 0.443 27 S N -0.561 115.236 115.700 0.162 0.000 2.419 27 S HA 0.025 4.495 4.470 -0.001 0.000 0.233 27 S C 1.744 176.386 174.600 0.071 0.000 1.016 27 S CA 1.296 59.553 58.200 0.095 0.000 0.974 27 S CB -0.811 62.425 63.200 0.060 0.000 0.786 27 S HN 0.712 nan 8.310 nan 0.000 0.492 28 G N -0.010 108.879 108.800 0.149 0.000 2.985 28 G HA2 0.429 4.388 3.960 -0.001 0.000 0.209 28 G HA3 0.429 4.388 3.960 -0.001 0.000 0.209 28 G C 1.023 175.857 174.900 -0.109 0.000 1.165 28 G CA -0.003 45.179 45.100 0.135 0.000 0.776 28 G HN 1.433 nan 8.290 nan 0.000 0.541 29 G N -0.986 107.777 108.800 -0.062 0.000 2.141 29 G HA2 -0.254 3.705 3.960 -0.001 0.000 0.242 29 G HA3 -0.254 3.705 3.960 -0.001 0.000 0.242 29 G C 0.065 174.808 174.900 -0.262 0.000 0.982 29 G CA -0.147 44.843 45.100 -0.184 0.000 0.662 29 G HN 0.305 nan 8.290 nan 0.000 0.527 30 F N 1.055 121.057 119.950 0.087 0.000 2.399 30 F HA 0.536 5.062 4.527 -0.001 0.000 0.334 30 F C 0.965 176.799 175.800 0.056 0.000 1.097 30 F CA -0.897 57.142 58.000 0.065 0.000 1.076 30 F CB 1.007 40.051 39.000 0.073 0.000 1.162 30 F HN -0.060 nan 8.300 nan 0.000 0.495 31 Q N 2.040 121.959 119.800 0.198 0.000 2.300 31 Q HA 0.236 4.575 4.340 -0.001 0.000 0.280 31 Q C -0.632 175.437 176.000 0.114 0.000 1.033 31 Q CA 0.051 55.928 55.803 0.124 0.000 0.903 31 Q CB 1.479 30.263 28.738 0.078 0.000 1.195 31 Q HN 0.400 nan 8.270 nan 0.000 0.386 32 V N 3.645 123.619 119.914 0.101 0.000 2.540 32 V HA 0.357 4.476 4.120 -0.001 0.000 0.302 32 V C -0.226 175.906 176.094 0.064 0.000 1.035 32 V CA -0.772 61.577 62.300 0.082 0.000 0.873 32 V CB 1.944 33.851 31.823 0.141 0.000 0.992 32 V HN 0.587 nan 8.190 nan 0.000 0.428 33 K N 5.031 125.457 120.400 0.043 0.000 2.274 33 K HA 0.656 4.976 4.320 -0.001 0.000 0.262 33 K C -1.192 175.454 176.600 0.077 0.000 0.961 33 K CA -0.513 55.806 56.287 0.053 0.000 0.833 33 K CB 1.930 34.450 32.500 0.034 0.000 1.102 33 K HN 0.515 nan 8.250 nan 0.000 0.436 34 L N 4.130 125.407 121.223 0.090 0.000 2.264 34 L HA 0.384 4.723 4.340 -0.001 0.000 0.289 34 L C -0.634 176.317 176.870 0.134 0.000 1.044 34 L CA -0.860 54.042 54.840 0.103 0.000 0.807 34 L CB 0.207 42.312 42.059 0.076 0.000 1.192 34 L HN 0.577 nan 8.230 nan 0.000 0.425 35 Y N 3.636 123.947 120.300 0.018 0.000 2.524 35 Y HA 0.609 5.158 4.550 -0.001 0.000 0.344 35 Y C -0.968 174.939 175.900 0.011 0.000 1.012 35 Y CA -0.666 57.439 58.100 0.008 0.000 1.068 35 Y CB 1.860 40.317 38.460 -0.005 0.000 1.249 35 Y HN 0.563 nan 8.280 nan 0.000 0.468 36 D N 3.707 123.440 120.400 -1.111 0.000 2.623 36 D HA 0.089 4.729 4.640 -0.001 0.000 0.241 36 D C -0.049 175.677 176.300 -0.957 0.000 1.241 36 D CA -0.412 53.094 54.000 -0.824 0.000 0.788 36 D CB 2.403 43.006 40.800 -0.329 0.000 1.413 36 D HN 0.685 nan 8.370 nan 0.000 0.429 37 I N 1.139 121.406 120.570 -0.505 0.000 2.493 37 I HA -0.082 4.087 4.170 -0.001 0.000 0.254 37 I C 0.353 176.366 176.117 -0.173 0.000 1.160 37 I CA 1.310 62.460 61.300 -0.249 0.000 1.445 37 I CB 0.138 38.082 38.000 -0.093 0.000 1.086 37 I HN 0.207 nan 8.210 nan 0.000 0.433 38 E N 0.885 120.985 120.200 -0.167 0.000 2.081 38 E HA 0.238 4.588 4.350 -0.001 0.000 0.276 38 E C 1.162 177.696 176.600 -0.111 0.000 0.950 38 E CA 0.407 56.744 56.400 -0.105 0.000 0.776 38 E CB 1.093 30.751 29.700 -0.071 0.000 1.094 38 E HN 0.403 nan 8.360 nan 0.000 0.402 39 Q N 2.923 122.675 119.800 -0.080 0.000 2.181 39 Q HA -0.281 4.059 4.340 -0.001 0.000 0.205 39 Q C 1.888 177.862 176.000 -0.043 0.000 0.980 39 Q CA 2.207 57.975 55.803 -0.058 0.000 0.862 39 Q CB -0.455 28.266 28.738 -0.029 0.000 0.905 39 Q HN 0.384 nan 8.270 nan 0.000 0.429 40 Q N -0.185 119.593 119.800 -0.037 0.000 2.124 40 Q HA -0.171 4.168 4.340 -0.001 0.000 0.202 40 Q C 2.153 178.136 176.000 -0.027 0.000 0.977 40 Q CA 1.994 57.782 55.803 -0.025 0.000 0.850 40 Q CB -0.026 28.700 28.738 -0.020 0.000 0.901 40 Q HN 0.706 nan 8.270 nan 0.000 0.429 41 Q N -0.347 119.428 119.800 -0.041 0.000 2.167 41 Q HA -0.043 4.297 4.340 -0.001 0.000 0.202 41 Q C 2.190 178.170 176.000 -0.032 0.000 0.970 41 Q CA 1.058 56.839 55.803 -0.037 0.000 0.855 41 Q CB -0.194 28.513 28.738 -0.051 0.000 0.911 41 Q HN 0.492 nan 8.270 nan 0.000 0.438 42 I N 0.019 120.561 120.570 -0.046 0.000 2.163 42 I HA -0.342 3.828 4.170 -0.001 0.000 0.243 42 I C 2.607 178.720 176.117 -0.007 0.000 1.085 42 I CA 1.210 62.493 61.300 -0.027 0.000 1.347 42 I CB -0.217 37.764 38.000 -0.032 0.000 1.044 42 I HN 0.014 nan 8.210 nan 0.000 0.408 43 R N 0.348 120.843 120.500 -0.010 0.000 2.081 43 R HA -0.109 4.230 4.340 -0.001 0.000 0.235 43 R C 2.030 178.330 176.300 -0.000 0.000 1.131 43 R CA 1.554 57.652 56.100 -0.002 0.000 0.960 43 R CB -1.506 28.792 30.300 -0.004 0.000 0.856 43 R HN 0.522 nan 8.270 nan 0.000 0.436 44 N N 0.804 119.502 118.700 -0.003 0.000 2.120 44 N HA -0.020 4.719 4.740 -0.001 0.000 0.188 44 N C 1.838 177.350 175.510 0.004 0.000 1.024 44 N CA 1.652 54.702 53.050 -0.000 0.000 0.852 44 N CB -0.805 37.681 38.487 -0.002 0.000 1.003 44 N HN 0.427 nan 8.380 nan 0.000 0.424 45 A N 1.160 123.984 122.820 0.006 0.000 1.883 45 A HA -0.101 4.218 4.320 -0.001 0.000 0.217 45 A C 2.350 179.944 177.584 0.016 0.000 1.186 45 A CA 1.149 53.195 52.037 0.015 0.000 0.624 45 A CB -0.907 18.107 19.000 0.023 0.000 0.822 45 A HN 0.231 nan 8.150 nan 0.000 0.444 46 L N -0.897 120.336 121.223 0.016 0.000 2.017 46 L HA -0.173 4.166 4.340 -0.001 0.000 0.208 46 L C 3.215 180.092 176.870 0.011 0.000 1.073 46 L CA 1.747 56.597 54.840 0.018 0.000 0.745 46 L CB -0.888 41.182 42.059 0.019 0.000 0.894 46 L HN 0.621 nan 8.230 nan 0.000 0.432 47 E N 0.592 120.797 120.200 0.007 0.000 2.085 47 E HA -0.323 4.026 4.350 -0.001 0.000 0.194 47 E C 1.755 178.355 176.600 0.001 0.000 0.994 47 E CA 1.825 58.227 56.400 0.004 0.000 0.801 47 E CB -1.161 28.541 29.700 0.003 0.000 0.743 47 E HN 0.638 nan 8.360 nan 0.000 0.453 48 N N -0.263 118.438 118.700 0.000 0.000 2.120 48 N HA -0.049 4.691 4.740 -0.001 0.000 0.188 48 N C 1.797 177.298 175.510 -0.014 0.000 1.024 48 N CA 1.574 54.621 53.050 -0.005 0.000 0.852 48 N CB -0.205 38.281 38.487 -0.002 0.000 1.003 48 N HN 0.486 nan 8.380 nan 0.000 0.424 49 I N 0.050 120.614 120.570 -0.010 0.000 2.252 49 I HA -0.210 3.960 4.170 -0.001 0.000 0.245 49 I C 2.390 178.495 176.117 -0.020 0.000 1.102 49 I CA 0.892 62.180 61.300 -0.021 0.000 1.385 49 I CB -0.194 37.806 38.000 0.000 0.000 1.064 49 I HN 0.178 nan 8.210 nan 0.000 0.414 50 R N 0.681 121.177 120.500 -0.006 0.000 2.073 50 R HA -0.205 4.134 4.340 -0.001 0.000 0.234 50 R C 2.360 178.656 176.300 -0.008 0.000 1.134 50 R CA 1.453 57.551 56.100 -0.003 0.000 0.952 50 R CB -0.357 29.945 30.300 0.003 0.000 0.850 50 R HN 0.272 nan 8.270 nan 0.000 0.433 51 K N 0.808 121.203 120.400 -0.009 0.000 2.009 51 K HA -0.243 4.076 4.320 -0.001 0.000 0.210 51 K C 2.062 178.652 176.600 -0.016 0.000 1.049 51 K CA 1.844 58.126 56.287 -0.009 0.000 0.929 51 K CB 0.016 32.512 32.500 -0.007 0.000 0.714 51 K HN -0.057 nan 8.250 nan 0.000 0.440 52 E N 0.670 120.853 120.200 -0.029 0.000 2.051 52 E HA -0.136 4.213 4.350 -0.001 0.000 0.192 52 E C 1.967 178.536 176.600 -0.052 0.000 0.991 52 E CA 1.592 57.965 56.400 -0.046 0.000 0.799 52 E CB -0.070 29.581 29.700 -0.082 0.000 0.748 52 E HN 0.310 nan 8.360 nan 0.000 0.449 53 M N -0.099 119.469 119.600 -0.054 0.000 2.159 53 M HA -0.164 4.316 4.480 -0.001 0.000 0.263 53 M C 2.037 178.332 176.300 -0.009 0.000 1.063 53 M CA 1.489 56.766 55.300 -0.038 0.000 1.110 53 M CB -0.235 32.351 32.600 -0.024 0.000 1.374 53 M HN 0.011 nan 8.290 nan 0.000 0.411 54 K N 0.436 120.833 120.400 -0.005 0.000 2.097 54 K HA -0.064 4.256 4.320 -0.001 0.000 0.205 54 K C 1.850 178.454 176.600 0.007 0.000 1.050 54 K CA 1.036 57.325 56.287 0.003 0.000 0.938 54 K CB -0.164 32.337 32.500 0.003 0.000 0.718 54 K HN 0.287 nan 8.250 nan 0.000 0.442 55 L N 0.755 121.981 121.223 0.004 0.000 2.093 55 L HA -0.153 4.187 4.340 -0.001 0.000 0.208 55 L C 2.222 179.105 176.870 0.022 0.000 1.085 55 L CA 0.953 55.799 54.840 0.011 0.000 0.755 55 L CB -0.332 41.732 42.059 0.008 0.000 0.904 55 L HN 0.158 nan 8.230 nan 0.000 0.435 56 L N -0.575 120.662 121.223 0.023 0.000 2.046 56 L HA -0.204 4.136 4.340 -0.001 0.000 0.208 56 L C 2.770 179.667 176.870 0.046 0.000 1.077 56 L CA 1.104 55.973 54.840 0.050 0.000 0.747 56 L CB -0.616 41.475 42.059 0.055 0.000 0.896 56 L HN 0.321 nan 8.230 nan 0.000 0.432 57 E N 0.541 120.760 120.200 0.032 0.000 2.085 57 E HA -0.268 4.081 4.350 -0.001 0.000 0.194 57 E C 2.050 178.665 176.600 0.025 0.000 0.994 57 E CA 1.620 58.037 56.400 0.029 0.000 0.801 57 E CB -0.010 29.703 29.700 0.021 0.000 0.743 57 E HN 0.575 nan 8.360 nan 0.000 0.453 58 Q N -0.521 119.292 119.800 0.022 0.000 2.167 58 Q HA -0.042 4.298 4.340 -0.001 0.000 0.202 58 Q C 1.965 177.978 176.000 0.021 0.000 0.970 58 Q CA 1.312 57.126 55.803 0.019 0.000 0.855 58 Q CB -0.063 28.684 28.738 0.015 0.000 0.911 58 Q HN 0.288 nan 8.270 nan 0.000 0.438 59 A N 0.075 122.912 122.820 0.028 0.000 2.208 59 A HA 0.238 4.557 4.320 -0.001 0.000 0.209 59 A C 1.443 179.047 177.584 0.033 0.000 1.161 59 A CA 0.723 52.778 52.037 0.030 0.000 0.782 59 A CB -0.371 18.651 19.000 0.038 0.000 0.816 59 A HN 0.441 nan 8.150 nan 0.000 0.477 60 G N -0.866 107.954 108.800 0.033 0.000 2.221 60 G HA2 -0.225 3.735 3.960 -0.001 0.000 0.265 60 G HA3 -0.225 3.735 3.960 -0.001 0.000 0.265 60 G C 0.511 175.437 174.900 0.043 0.000 1.041 60 G CA 0.585 45.704 45.100 0.032 0.000 0.807 60 G HN 0.672 nan 8.290 nan 0.000 0.502 61 S N -1.063 114.677 115.700 0.065 0.000 2.629 61 S HA 0.326 4.795 4.470 -0.001 0.000 0.236 61 S C 0.540 175.214 174.600 0.123 0.000 1.010 61 S CA -0.322 57.936 58.200 0.098 0.000 0.981 61 S CB 0.613 63.899 63.200 0.144 0.000 0.919 61 S HN 0.538 nan 8.310 nan 0.000 0.514 62 L N 3.262 124.543 121.223 0.097 0.000 2.410 62 L HA 0.295 4.635 4.340 -0.001 0.000 0.273 62 L C 0.294 177.213 176.870 0.082 0.000 1.144 62 L CA 0.164 55.079 54.840 0.124 0.000 0.863 62 L CB 0.292 42.400 42.059 0.082 0.000 1.140 62 L HN -0.028 nan 8.230 nan 0.000 0.463 63 K N 4.078 124.531 120.400 0.089 0.000 2.401 63 K HA 0.467 4.787 4.320 -0.001 0.000 0.278 63 K C 0.407 176.986 176.600 -0.034 0.000 1.018 63 K CA 0.735 56.975 56.287 -0.078 0.000 0.981 63 K CB 0.107 32.406 32.500 -0.334 0.000 0.933 63 K HN 0.969 nan 8.250 nan 0.000 0.477 64 G N 1.487 110.255 108.800 -0.054 0.000 2.725 64 G HA2 -0.271 3.688 3.960 -0.001 0.000 0.220 64 G HA3 -0.271 3.688 3.960 -0.001 0.000 0.220 64 G C 0.302 175.192 174.900 -0.016 0.000 1.357 64 G CA -0.037 45.042 45.100 -0.035 0.000 0.866 64 G HN 0.718 nan 8.290 nan 0.000 0.548 65 S N -1.023 114.668 115.700 -0.015 0.000 2.548 65 S HA 0.401 4.871 4.470 -0.001 0.000 0.215 65 S C 1.120 175.717 174.600 -0.005 0.000 0.976 65 S CA 0.389 58.583 58.200 -0.010 0.000 0.908 65 S CB 0.047 63.238 63.200 -0.015 0.000 0.781 65 S HN 0.733 nan 8.310 nan 0.000 0.519 66 L N 3.602 124.824 121.223 -0.001 0.000 2.331 66 L HA 0.343 4.682 4.340 -0.001 0.000 0.278 66 L C 0.907 177.785 176.870 0.014 0.000 1.106 66 L CA -0.635 54.207 54.840 0.004 0.000 0.824 66 L CB 0.876 42.939 42.059 0.007 0.000 1.142 66 L HN 0.303 nan 8.230 nan 0.000 0.443 67 S N 1.926 117.633 115.700 0.011 0.000 2.587 67 S HA 0.014 4.484 4.470 -0.001 0.000 0.260 67 S C 1.061 175.674 174.600 0.021 0.000 1.353 67 S CA -0.423 57.786 58.200 0.015 0.000 0.995 67 S CB 1.355 64.561 63.200 0.010 0.000 0.912 67 S HN 0.471 nan 8.310 nan 0.000 0.568 68 V N 1.106 121.033 119.914 0.021 0.000 2.490 68 V HA -0.140 3.980 4.120 -0.001 0.000 0.250 68 V C 2.366 178.471 176.094 0.019 0.000 1.061 68 V CA 2.264 64.577 62.300 0.022 0.000 1.064 68 V CB -1.048 30.786 31.823 0.018 0.000 0.670 68 V HN 0.940 nan 8.190 nan 0.000 0.461 69 E N -0.471 119.739 120.200 0.016 0.000 2.107 69 E HA -0.206 4.144 4.350 -0.001 0.000 0.191 69 E C 2.120 178.729 176.600 0.016 0.000 0.982 69 E CA 1.409 57.818 56.400 0.014 0.000 0.809 69 E CB -0.054 29.652 29.700 0.011 0.000 0.756 69 E HN 0.730 nan 8.360 nan 0.000 0.459 70 E N 0.900 121.109 120.200 0.015 0.000 2.072 70 E HA -0.177 4.173 4.350 -0.001 0.000 0.191 70 E C 2.175 178.790 176.600 0.025 0.000 0.985 70 E CA 0.850 57.260 56.400 0.015 0.000 0.801 70 E CB 0.035 29.740 29.700 0.009 0.000 0.750 70 E HN 0.251 nan 8.360 nan 0.000 0.452 71 Q N 0.432 120.251 119.800 0.032 0.000 2.046 71 Q HA -0.099 4.240 4.340 -0.001 0.000 0.200 71 Q C 2.391 178.420 176.000 0.048 0.000 0.975 71 Q CA 0.915 56.747 55.803 0.048 0.000 0.836 71 Q CB -0.088 28.684 28.738 0.056 0.000 0.896 71 Q HN 0.308 nan 8.270 nan 0.000 0.428 72 L N 0.454 121.699 121.223 0.036 0.000 2.131 72 L HA -0.167 4.173 4.340 -0.001 0.000 0.210 72 L C 2.267 179.157 176.870 0.033 0.000 1.092 72 L CA 0.739 55.598 54.840 0.032 0.000 0.759 72 L CB -0.261 41.811 42.059 0.023 0.000 0.903 72 L HN 0.135 nan 8.230 nan 0.000 0.435 73 S N -0.200 115.518 115.700 0.030 0.000 2.474 73 S HA -0.024 4.445 4.470 -0.001 0.000 0.235 73 S C 1.790 176.411 174.600 0.035 0.000 0.997 73 S CA 0.796 59.013 58.200 0.027 0.000 0.949 73 S CB -0.063 63.149 63.200 0.020 0.000 0.766 73 S HN 0.339 nan 8.310 nan 0.000 0.517 74 L N 0.610 121.861 121.223 0.047 0.000 2.509 74 L HA 0.289 4.628 4.340 -0.001 0.000 0.222 74 L C 0.070 176.985 176.870 0.075 0.000 1.123 74 L CA 0.433 55.311 54.840 0.063 0.000 0.856 74 L CB -0.006 42.101 42.059 0.080 0.000 0.985 74 L HN 0.202 nan 8.230 nan 0.000 0.456 75 I N -0.088 120.522 120.570 0.068 0.000 2.339 75 I HA 0.253 4.423 4.170 -0.001 0.000 0.290 75 I C -0.005 176.145 176.117 0.055 0.000 0.994 75 I CA -0.211 61.133 61.300 0.072 0.000 1.191 75 I CB 1.529 39.575 38.000 0.077 0.000 1.343 75 I HN 0.006 nan 8.210 nan 0.000 0.458 76 S N 3.725 119.458 115.700 0.055 0.000 2.599 76 S HA 0.802 5.271 4.470 -0.001 0.000 0.287 76 S C -0.284 174.346 174.600 0.050 0.000 1.105 76 S CA -0.852 57.376 58.200 0.045 0.000 0.899 76 S CB 1.865 65.088 63.200 0.038 0.000 1.100 76 S HN 0.702 nan 8.310 nan 0.000 0.482 77 G N -0.805 108.021 108.800 0.043 0.000 2.420 77 G HA2 0.515 4.474 3.960 -0.001 0.000 0.284 77 G HA3 0.515 4.474 3.960 -0.001 0.000 0.284 77 G C -0.815 174.120 174.900 0.057 0.000 1.177 77 G CA -0.668 44.461 45.100 0.048 0.000 0.841 77 G HN 1.091 nan 8.290 nan 0.000 0.527 78 C N 4.761 124.111 119.300 0.084 0.000 3.078 78 C HA 0.510 4.969 4.460 -0.001 0.000 0.320 78 C C -1.540 173.557 174.990 0.178 0.000 1.039 78 C CA -1.325 57.753 59.018 0.101 0.000 1.386 78 C CB 1.335 29.127 27.740 0.086 0.000 1.836 78 C HN 0.599 nan 8.230 nan 0.000 0.514 79 P HA -0.026 nan 4.420 nan 0.000 0.229 79 P C 0.119 177.583 177.300 0.274 0.000 1.160 79 P CA 0.871 64.077 63.100 0.177 0.000 0.777 79 P CB 0.029 31.773 31.700 0.073 0.000 0.814 80 N N 0.881 119.676 118.700 0.158 0.000 2.420 80 N HA 0.053 4.792 4.740 -0.001 0.000 0.249 80 N C 0.985 176.473 175.510 -0.036 0.000 1.033 80 N CA -0.324 52.771 53.050 0.076 0.000 0.944 80 N CB 0.561 39.067 38.487 0.030 0.000 1.113 80 N HN -0.217 nan 8.380 nan 0.000 0.502 81 I N 3.728 124.182 120.570 -0.192 0.000 2.361 81 I HA -0.206 3.963 4.170 -0.001 0.000 0.251 81 I C 1.965 177.928 176.117 -0.257 0.000 1.133 81 I CA 1.525 62.531 61.300 -0.491 0.000 1.413 81 I CB -0.031 37.592 38.000 -0.628 0.000 1.073 81 I HN 0.604 nan 8.210 nan 0.000 0.424 82 Q N -0.019 119.693 119.800 -0.148 0.000 2.049 82 Q HA -0.248 4.091 4.340 -0.001 0.000 0.198 82 Q C 2.218 178.171 176.000 -0.079 0.000 0.971 82 Q CA 1.808 57.550 55.803 -0.101 0.000 0.833 82 Q CB -0.229 28.470 28.738 -0.066 0.000 0.896 82 Q HN 0.666 nan 8.270 nan 0.000 0.434 83 E N 0.350 120.516 120.200 -0.058 0.000 2.085 83 E HA -0.203 4.147 4.350 -0.001 0.000 0.194 83 E C 1.875 178.447 176.600 -0.047 0.000 0.994 83 E CA 1.093 57.470 56.400 -0.038 0.000 0.801 83 E CB -0.012 29.680 29.700 -0.014 0.000 0.743 83 E HN 0.309 nan 8.360 nan 0.000 0.453 84 A N 0.710 123.489 122.820 -0.068 0.000 1.865 84 A HA -0.199 4.120 4.320 -0.001 0.000 0.217 84 A C 2.444 179.978 177.584 -0.084 0.000 1.191 84 A CA 2.177 54.172 52.037 -0.069 0.000 0.623 84 A CB -1.051 17.884 19.000 -0.108 0.000 0.826 84 A HN 0.380 nan 8.150 nan 0.000 0.444 85 V N -2.332 117.513 119.914 -0.114 0.000 3.041 85 V HA 0.288 4.407 4.120 -0.001 0.000 0.260 85 V C 1.027 177.067 176.094 -0.089 0.000 1.105 85 V CA 1.164 63.395 62.300 -0.113 0.000 1.125 85 V CB -2.070 29.670 31.823 -0.137 0.000 0.730 85 V HN 0.670 nan 8.190 nan 0.000 0.479 86 E N 1.269 121.426 120.200 -0.071 0.000 2.493 86 E HA 0.361 4.711 4.350 -0.001 0.000 0.255 86 E C 1.471 178.045 176.600 -0.044 0.000 0.999 86 E CA 0.627 56.995 56.400 -0.053 0.000 0.934 86 E CB -0.949 28.727 29.700 -0.040 0.000 0.940 86 E HN 2.024 nan 8.360 nan 0.000 0.473 87 G N 0.773 109.547 108.800 -0.042 0.000 2.155 87 G HA2 0.089 4.048 3.960 -0.001 0.000 0.257 87 G HA3 0.089 4.048 3.960 -0.001 0.000 0.257 87 G C 0.690 175.568 174.900 -0.037 0.000 0.983 87 G CA 0.698 45.778 45.100 -0.032 0.000 0.676 87 G HN 2.007 nan 8.290 nan 0.000 0.528 88 A N -0.205 122.581 122.820 -0.057 0.000 2.371 88 A HA 0.753 5.073 4.320 -0.001 0.000 0.257 88 A C 1.267 178.808 177.584 -0.072 0.000 1.089 88 A CA 0.666 52.661 52.037 -0.071 0.000 0.794 88 A CB 0.517 19.459 19.000 -0.098 0.000 1.029 88 A HN 1.328 nan 8.150 nan 0.000 0.488 89 M N 1.021 120.579 119.600 -0.071 0.000 2.567 89 M HA 0.272 4.752 4.480 -0.001 0.000 0.261 89 M C 0.188 176.448 176.300 -0.066 0.000 1.180 89 M CA 0.988 56.252 55.300 -0.060 0.000 1.143 89 M CB 0.245 32.824 32.600 -0.035 0.000 1.319 89 M HN 0.821 nan 8.290 nan 0.000 0.490 90 H N 0.500 119.423 119.070 -0.244 0.000 2.966 90 H HA 0.564 5.119 4.556 -0.001 0.000 0.347 90 H C -1.993 173.158 175.328 -0.296 0.000 1.048 90 H CA -0.603 55.269 56.048 -0.293 0.000 1.295 90 H CB 1.476 30.987 29.762 -0.417 0.000 1.744 90 H HN 0.290 nan 8.280 nan 0.000 0.513 91 I N 4.495 124.734 120.570 -0.552 0.000 2.355 91 I HA 0.197 4.366 4.170 -0.001 0.000 0.288 91 I C -0.587 175.270 176.117 -0.434 0.000 0.999 91 I CA -0.729 60.356 61.300 -0.358 0.000 1.163 91 I CB 1.658 39.533 38.000 -0.208 0.000 1.316 91 I HN 0.506 nan 8.210 nan 0.000 0.454 92 Q N 6.245 125.897 119.800 -0.247 0.000 2.340 92 Q HA 0.193 4.532 4.340 -0.001 0.000 0.259 92 Q C -0.528 175.459 176.000 -0.021 0.000 0.964 92 Q CA -0.322 55.373 55.803 -0.180 0.000 0.900 92 Q CB 1.055 29.610 28.738 -0.304 0.000 1.228 92 Q HN 0.463 nan 8.270 nan 0.000 0.449 93 E N 3.550 123.801 120.200 0.084 0.000 2.259 93 E HA 0.227 4.577 4.350 -0.001 0.000 0.281 93 E C -1.051 175.657 176.600 0.180 0.000 1.027 93 E CA -0.305 56.182 56.400 0.144 0.000 0.838 93 E CB 0.676 30.511 29.700 0.224 0.000 1.066 93 E HN 0.836 nan 8.360 nan 0.000 0.401 94 C N 5.328 124.725 119.300 0.162 0.000 3.151 94 C HA 0.232 4.691 4.460 -0.001 0.000 0.249 94 C C 0.417 175.483 174.990 0.126 0.000 2.249 94 C CA -0.802 58.335 59.018 0.198 0.000 1.517 94 C CB -1.203 26.696 27.740 0.265 0.000 2.989 94 C HN 0.527 nan 8.230 nan 0.000 0.476 95 V N -1.728 118.233 119.914 0.078 0.000 3.262 95 V HA 0.704 4.823 4.120 -0.001 0.000 0.313 95 V C -2.554 173.565 176.094 0.043 0.000 1.070 95 V CA -2.152 60.170 62.300 0.036 0.000 1.049 95 V CB -0.110 31.706 31.823 -0.013 0.000 1.157 95 V HN 0.107 nan 8.190 nan 0.000 0.454 96 P HA 0.100 nan 4.420 nan 0.000 0.267 96 P C -0.522 176.793 177.300 0.025 0.000 1.201 96 P CA 0.183 63.298 63.100 0.025 0.000 0.775 96 P CB 0.176 31.881 31.700 0.008 0.000 0.854 97 E N 1.847 122.065 120.200 0.030 0.000 1.858 97 E HA 0.035 4.384 4.350 -0.001 0.000 0.278 97 E C -0.818 175.784 176.600 0.003 0.000 1.172 97 E CA 0.327 56.743 56.400 0.027 0.000 1.127 97 E CB -1.057 28.660 29.700 0.028 0.000 1.084 97 E HN 0.145 nan 8.360 nan 0.000 0.455 98 D N 4.044 124.444 120.400 -0.000 0.000 2.602 98 D HA 0.010 4.649 4.640 -0.001 0.000 0.245 98 D C 0.383 176.676 176.300 -0.012 0.000 1.325 98 D CA -0.585 53.408 54.000 -0.011 0.000 0.952 98 D CB 1.124 41.915 40.800 -0.015 0.000 1.317 98 D HN 0.376 nan 8.370 nan 0.000 0.577 99 L N 4.918 126.135 121.223 -0.010 0.000 2.017 99 L HA -0.062 4.278 4.340 -0.001 0.000 0.208 99 L C 2.243 179.109 176.870 -0.007 0.000 1.073 99 L CA 2.979 57.816 54.840 -0.005 0.000 0.745 99 L CB -0.668 41.386 42.059 -0.007 0.000 0.894 99 L HN 0.569 nan 8.230 nan 0.000 0.432 100 E N -0.471 119.723 120.200 -0.010 0.000 2.106 100 E HA -0.215 4.135 4.350 -0.001 0.000 0.192 100 E C 2.060 178.647 176.600 -0.021 0.000 0.984 100 E CA 1.464 57.859 56.400 -0.009 0.000 0.806 100 E CB -1.143 28.552 29.700 -0.008 0.000 0.750 100 E HN 0.502 nan 8.360 nan 0.000 0.458 101 L N 0.599 121.803 121.223 -0.031 0.000 2.017 101 L HA -0.093 4.246 4.340 -0.001 0.000 0.208 101 L C 2.332 179.140 176.870 -0.104 0.000 1.073 101 L CA 2.488 57.297 54.840 -0.053 0.000 0.745 101 L CB -0.271 41.760 42.059 -0.046 0.000 0.894 101 L HN 0.256 nan 8.230 nan 0.000 0.432 102 K N -0.651 119.682 120.400 -0.113 0.000 2.097 102 K HA -0.175 4.144 4.320 -0.001 0.000 0.205 102 K C 2.138 178.591 176.600 -0.246 0.000 1.050 102 K CA 1.494 57.626 56.287 -0.258 0.000 0.938 102 K CB -0.136 32.304 32.500 -0.100 0.000 0.718 102 K HN 0.314 nan 8.250 nan 0.000 0.442 103 K N 1.146 121.535 120.400 -0.017 0.000 2.057 103 K HA -0.186 4.133 4.320 -0.001 0.000 0.207 103 K C 2.151 178.774 176.600 0.038 0.000 1.049 103 K CA 1.351 57.690 56.287 0.086 0.000 0.931 103 K CB -0.040 32.497 32.500 0.061 0.000 0.714 103 K HN 0.054 nan 8.250 nan 0.000 0.440 104 K N 1.302 121.688 120.400 -0.023 0.000 2.032 104 K HA -0.156 4.164 4.320 -0.001 0.000 0.209 104 K C 1.982 178.551 176.600 -0.051 0.000 1.048 104 K CA 1.412 57.685 56.287 -0.024 0.000 0.927 104 K CB -0.096 32.388 32.500 -0.028 0.000 0.712 104 K HN 0.043 nan 8.250 nan 0.000 0.441 105 I N 0.320 120.799 120.570 -0.150 0.000 2.226 105 I HA -0.247 3.922 4.170 -0.001 0.000 0.245 105 I C 1.839 177.865 176.117 -0.152 0.000 1.100 105 I CA 1.080 62.257 61.300 -0.204 0.000 1.374 105 I CB -0.244 37.549 38.000 -0.345 0.000 1.057 105 I HN 0.102 nan 8.210 nan 0.000 0.413 106 F N 0.914 120.886 119.950 0.037 0.000 2.234 106 F HA -0.118 4.408 4.527 -0.001 0.000 0.299 106 F C 2.557 178.385 175.800 0.047 0.000 1.087 106 F CA 0.913 58.951 58.000 0.063 0.000 1.340 106 F CB -1.199 37.880 39.000 0.132 0.000 1.031 106 F HN -0.001 nan 8.300 nan 0.000 0.500 107 A N -0.335 122.598 122.820 0.187 0.000 1.930 107 A HA -0.211 4.109 4.320 -0.001 0.000 0.217 107 A C 2.176 179.803 177.584 0.072 0.000 1.175 107 A CA 1.526 53.632 52.037 0.115 0.000 0.627 107 A CB -0.713 18.333 19.000 0.077 0.000 0.815 107 A HN 0.428 nan 8.150 nan 0.000 0.443 108 Q N -0.515 119.309 119.800 0.040 0.000 2.079 108 Q HA -0.015 4.325 4.340 -0.001 0.000 0.200 108 Q C 2.046 178.044 176.000 -0.004 0.000 0.974 108 Q CA 1.295 57.102 55.803 0.007 0.000 0.840 108 Q CB -0.272 28.456 28.738 -0.017 0.000 0.898 108 Q HN 0.663 nan 8.270 nan 0.000 0.430 109 L N 0.537 121.766 121.223 0.010 0.000 2.141 109 L HA -0.187 4.153 4.340 -0.001 0.000 0.209 109 L C 2.017 178.871 176.870 -0.025 0.000 1.094 109 L CA 0.905 55.737 54.840 -0.014 0.000 0.763 109 L CB -0.329 41.751 42.059 0.035 0.000 0.908 109 L HN 0.229 nan 8.230 nan 0.000 0.437 110 D N 0.011 120.438 120.400 0.046 0.000 2.158 110 D HA -0.199 4.441 4.640 -0.001 0.000 0.197 110 D C 2.242 178.584 176.300 0.070 0.000 0.995 110 D CA 1.583 55.630 54.000 0.079 0.000 0.846 110 D CB 0.124 41.008 40.800 0.139 0.000 0.941 110 D HN 0.318 nan 8.370 nan 0.000 0.456 111 S N -0.730 114.992 115.700 0.037 0.000 2.522 111 S HA -0.053 4.416 4.470 -0.001 0.000 0.227 111 S C 1.888 176.488 174.600 -0.000 0.000 0.986 111 S CA 0.659 58.879 58.200 0.033 0.000 0.929 111 S CB -0.467 62.745 63.200 0.021 0.000 0.769 111 S HN 0.585 nan 8.310 nan 0.000 0.529 112 I N -1.154 119.387 120.570 -0.049 0.000 4.338 112 I HA 0.497 4.667 4.170 -0.001 0.000 0.329 112 I C 0.274 176.319 176.117 -0.120 0.000 1.378 112 I CA -0.951 60.307 61.300 -0.070 0.000 1.170 112 I CB 0.205 38.163 38.000 -0.071 0.000 1.206 112 I HN 0.237 nan 8.210 nan 0.000 0.432 113 I N 0.657 121.101 120.570 -0.211 0.000 2.834 113 I HA 0.495 4.665 4.170 -0.001 0.000 0.305 113 I C -0.036 175.903 176.117 -0.296 0.000 1.008 113 I CA -0.713 60.422 61.300 -0.275 0.000 1.273 113 I CB 0.704 38.494 38.000 -0.351 0.000 1.432 113 I HN 0.079 nan 8.210 nan 0.000 0.557 114 D N 2.036 122.319 120.400 -0.195 0.000 2.469 114 D HA 0.119 4.758 4.640 -0.001 0.000 0.278 114 D C 0.142 176.408 176.300 -0.057 0.000 1.231 114 D CA -0.235 53.713 54.000 -0.086 0.000 1.075 114 D CB 0.304 41.075 40.800 -0.048 0.000 1.121 114 D HN 0.556 nan 8.370 nan 0.000 0.571 115 D N -2.055 118.371 120.400 0.044 0.000 2.349 115 D HA 0.051 4.690 4.640 -0.001 0.000 0.215 115 D C 1.790 178.097 176.300 0.012 0.000 1.016 115 D CA 0.710 54.760 54.000 0.082 0.000 0.870 115 D CB 0.078 40.916 40.800 0.062 0.000 0.917 115 D HN 0.502 nan 8.370 nan 0.000 0.524 116 R N 0.363 120.850 120.500 -0.022 0.000 2.237 116 R HA 0.207 4.546 4.340 -0.001 0.000 0.195 116 R C 1.039 177.304 176.300 -0.058 0.000 0.956 116 R CA 0.082 56.161 56.100 -0.033 0.000 1.029 116 R CB -0.589 29.695 30.300 -0.027 0.000 0.972 116 R HN 0.120 nan 8.270 nan 0.000 0.493 117 V N 1.774 121.635 119.914 -0.088 0.000 2.583 117 V HA 0.436 4.555 4.120 -0.001 0.000 0.287 117 V C -0.153 175.850 176.094 -0.151 0.000 1.051 117 V CA -0.627 61.600 62.300 -0.121 0.000 1.010 117 V CB 1.073 32.807 31.823 -0.149 0.000 0.988 117 V HN 0.450 nan 8.190 nan 0.000 0.478 118 I N 6.900 127.366 120.570 -0.173 0.000 2.396 118 I HA 0.315 4.484 4.170 -0.001 0.000 0.292 118 I C -0.482 175.413 176.117 -0.370 0.000 0.999 118 I CA -0.427 60.734 61.300 -0.232 0.000 1.310 118 I CB 1.543 39.453 38.000 -0.150 0.000 1.404 118 I HN 0.450 nan 8.210 nan 0.000 0.496 119 L N 6.662 127.671 121.223 -0.357 0.000 2.305 119 L HA 0.548 4.888 4.340 -0.001 0.000 0.284 119 L C -0.412 176.239 176.870 -0.364 0.000 1.013 119 L CA 0.288 54.927 54.840 -0.335 0.000 0.819 119 L CB 1.412 43.314 42.059 -0.261 0.000 1.227 119 L HN 0.565 nan 8.230 nan 0.000 0.417 120 S N 3.317 118.860 115.700 -0.262 0.000 2.571 120 S HA 0.682 5.151 4.470 -0.001 0.000 0.284 120 S C -0.995 173.661 174.600 0.094 0.000 1.128 120 S CA -0.461 57.660 58.200 -0.131 0.000 0.970 120 S CB 1.375 64.443 63.200 -0.219 0.000 1.039 120 S HN 0.773 nan 8.310 nan 0.000 0.485 121 S N 2.795 118.645 115.700 0.251 0.000 2.525 121 S HA 0.497 4.966 4.470 -0.001 0.000 0.290 121 S C 0.657 175.440 174.600 0.304 0.000 1.152 121 S CA -0.610 57.800 58.200 0.350 0.000 1.072 121 S CB 1.245 64.693 63.200 0.414 0.000 1.027 121 S HN 0.710 nan 8.310 nan 0.000 0.500 122 S N 2.425 118.329 115.700 0.340 0.000 2.631 122 S HA 0.081 4.551 4.470 -0.001 0.000 0.217 122 S C 0.814 175.677 174.600 0.440 0.000 0.958 122 S CA -0.046 58.421 58.200 0.445 0.000 0.920 122 S CB -0.217 63.298 63.200 0.524 0.000 0.776 122 S HN 0.852 nan 8.310 nan 0.000 0.517 123 T N 1.783 116.549 114.554 0.354 0.000 2.923 123 T HA -0.024 4.326 4.350 -0.001 0.000 0.304 123 T C 1.314 176.174 174.700 0.266 0.000 1.044 123 T CA 0.279 62.550 62.100 0.286 0.000 1.141 123 T CB 0.352 69.368 68.868 0.245 0.000 1.023 123 T HN 0.243 nan 8.240 nan 0.000 0.533 124 S N 2.700 118.447 115.700 0.078 0.000 2.387 124 S HA -0.039 4.430 4.470 -0.001 0.000 0.226 124 S C 1.647 175.965 174.600 -0.471 0.000 1.026 124 S CA 1.039 59.077 58.200 -0.270 0.000 0.972 124 S CB 0.035 63.198 63.200 -0.062 0.000 0.814 124 S HN 0.905 nan 8.310 nan 0.000 0.477 125 C N -0.208 118.861 119.300 -0.385 0.000 4.259 125 C HA 0.451 4.911 4.460 -0.001 0.000 0.404 125 C C 0.263 174.893 174.990 -0.600 0.000 1.673 125 C CA -0.856 57.721 59.018 -0.736 0.000 2.002 125 C CB -0.618 26.901 27.740 -0.368 0.000 3.094 125 C HN 0.343 nan 8.230 nan 0.000 0.681 126 L N 2.015 123.151 121.223 -0.145 0.000 2.331 126 L HA 0.363 4.703 4.340 -0.001 0.000 0.278 126 L C 0.095 177.046 176.870 0.135 0.000 1.106 126 L CA 0.215 55.043 54.840 -0.021 0.000 0.824 126 L CB 0.698 42.765 42.059 0.014 0.000 1.142 126 L HN 0.233 nan 8.230 nan 0.000 0.443 127 M N 4.780 124.435 119.600 0.091 0.000 2.239 127 M HA 0.090 4.569 4.480 -0.001 0.000 0.348 127 M C -1.312 175.050 176.300 0.103 0.000 1.239 127 M CA -1.366 54.042 55.300 0.180 0.000 1.114 127 M CB 0.829 33.487 32.600 0.097 0.000 1.641 127 M HN 0.313 nan 8.290 nan 0.000 0.453 128 P HA -0.199 nan 4.420 nan 0.000 0.216 128 P C 1.194 178.656 177.300 0.271 0.000 1.154 128 P CA 1.715 64.945 63.100 0.218 0.000 0.865 128 P CB -0.092 31.802 31.700 0.323 0.000 0.789 129 S N -1.215 114.566 115.700 0.135 0.000 2.442 129 S HA -0.105 4.365 4.470 -0.001 0.000 0.236 129 S C 1.722 176.397 174.600 0.126 0.000 1.007 129 S CA 0.969 59.227 58.200 0.096 0.000 0.965 129 S CB -0.767 62.383 63.200 -0.084 0.000 0.773 129 S HN 0.208 nan 8.310 nan 0.000 0.504 130 K N 0.875 121.308 120.400 0.054 0.000 2.099 130 K HA 0.276 4.595 4.320 -0.001 0.000 0.203 130 K C 2.117 178.696 176.600 -0.035 0.000 1.047 130 K CA 0.718 57.016 56.287 0.019 0.000 0.963 130 K CB -0.394 32.107 32.500 0.001 0.000 0.759 130 K HN 0.301 nan 8.250 nan 0.000 0.451 131 L N 0.101 121.214 121.223 -0.184 0.000 2.042 131 L HA -0.151 4.188 4.340 -0.001 0.000 0.210 131 L C 1.365 177.981 176.870 -0.424 0.000 1.076 131 L CA 1.432 56.017 54.840 -0.426 0.000 0.749 131 L CB -0.201 41.230 42.059 -1.047 0.000 0.893 131 L HN 0.106 nan 8.230 nan 0.000 0.432 132 F N -0.315 119.640 119.950 0.009 0.000 2.668 132 F HA 0.371 4.897 4.527 -0.001 0.000 0.301 132 F C 1.070 176.813 175.800 -0.096 0.000 1.106 132 F CA -0.998 56.932 58.000 -0.116 0.000 1.289 132 F CB -0.726 38.124 39.000 -0.249 0.000 1.006 132 F HN -0.170 nan 8.300 nan 0.000 0.535 133 A N 0.358 123.256 122.820 0.130 0.000 2.524 133 A HA 0.425 4.745 4.320 -0.001 0.000 0.250 133 A C 1.571 179.196 177.584 0.069 0.000 1.078 133 A CA 0.666 52.775 52.037 0.119 0.000 0.761 133 A CB -0.653 18.411 19.000 0.106 0.000 1.012 133 A HN 1.042 nan 8.150 nan 0.000 0.500 134 G N 1.477 110.301 108.800 0.039 0.000 2.179 134 G HA2 -0.210 3.749 3.960 -0.001 0.000 0.257 134 G HA3 -0.210 3.749 3.960 -0.001 0.000 0.257 134 G C 0.013 174.923 174.900 0.016 0.000 1.010 134 G CA 0.482 45.596 45.100 0.023 0.000 0.736 134 G HN 0.821 nan 8.290 nan 0.000 0.513 135 L N 0.031 121.255 121.223 0.003 0.000 2.305 135 L HA 0.282 4.621 4.340 -0.001 0.000 0.281 135 L C 2.141 178.987 176.870 -0.041 0.000 1.085 135 L CA -0.948 53.901 54.840 0.015 0.000 0.813 135 L CB 1.313 43.395 42.059 0.039 0.000 1.157 135 L HN -0.053 nan 8.230 nan 0.000 0.436 136 V N 1.987 121.877 119.914 -0.040 0.000 2.392 136 V HA -0.272 3.848 4.120 -0.001 0.000 0.249 136 V C 1.628 177.545 176.094 -0.295 0.000 1.059 136 V CA 1.640 63.836 62.300 -0.173 0.000 1.051 136 V CB -0.819 30.866 31.823 -0.231 0.000 0.658 136 V HN 0.724 nan 8.190 nan 0.000 0.455 137 H N -1.312 117.706 119.070 -0.088 0.000 2.568 137 H HA 0.241 4.796 4.556 -0.001 0.000 0.302 137 H C 1.815 177.030 175.328 -0.189 0.000 1.065 137 H CA 0.210 56.186 56.048 -0.121 0.000 1.140 137 H CB 0.543 30.239 29.762 -0.110 0.000 1.474 137 H HN 0.268 nan 8.280 nan 0.000 0.545 138 V N 1.279 121.106 119.914 -0.145 0.000 2.380 138 V HA -0.311 3.809 4.120 -0.001 0.000 0.251 138 V C 1.950 177.883 176.094 -0.269 0.000 1.063 138 V CA 1.932 64.067 62.300 -0.275 0.000 1.055 138 V CB -0.202 31.418 31.823 -0.338 0.000 0.657 138 V HN 0.367 nan 8.190 nan 0.000 0.455 139 K N -0.638 119.660 120.400 -0.169 0.000 2.281 139 K HA -0.186 4.133 4.320 -0.001 0.000 0.203 139 K C 1.881 178.393 176.600 -0.147 0.000 1.046 139 K CA 1.643 57.854 56.287 -0.127 0.000 0.938 139 K CB -0.136 32.313 32.500 -0.086 0.000 0.737 139 K HN 0.622 nan 8.250 nan 0.000 0.458 140 Q N -0.555 119.140 119.800 -0.174 0.000 2.319 140 Q HA 0.099 4.439 4.340 -0.001 0.000 0.202 140 Q C -0.288 175.512 176.000 -0.333 0.000 0.896 140 Q CA -0.212 55.477 55.803 -0.191 0.000 0.942 140 Q CB 0.620 29.281 28.738 -0.128 0.000 1.083 140 Q HN 0.169 nan 8.270 nan 0.000 0.510 141 C N 0.916 119.916 119.300 -0.500 0.000 2.358 141 C HA 0.723 5.182 4.460 -0.001 0.000 0.342 141 C C 0.074 174.607 174.990 -0.761 0.000 1.234 141 C CA -0.779 57.667 59.018 -0.952 0.000 1.969 141 C CB 0.089 26.803 27.740 -1.709 0.000 2.346 141 C HN 0.441 nan 8.230 nan 0.000 0.525 142 I N 1.550 121.722 120.570 -0.664 0.000 2.984 142 I HA 0.501 4.670 4.170 -0.001 0.000 0.303 142 I C -1.353 174.785 176.117 0.035 0.000 1.381 142 I CA -0.435 60.738 61.300 -0.212 0.000 0.988 142 I CB 1.866 39.791 38.000 -0.125 0.000 1.307 142 I HN 0.366 nan 8.210 nan 0.000 0.460 143 V N 4.784 124.763 119.914 0.108 0.000 2.427 143 V HA 0.757 4.876 4.120 -0.001 0.000 0.286 143 V C 0.045 176.165 176.094 0.043 0.000 1.034 143 V CA -0.295 62.069 62.300 0.106 0.000 0.893 143 V CB 1.325 33.137 31.823 -0.019 0.000 0.982 143 V HN 0.734 nan 8.190 nan 0.000 0.452 144 A N 3.932 126.828 122.820 0.126 0.000 2.646 144 A HA 0.410 4.729 4.320 -0.001 0.000 0.312 144 A C -0.415 177.360 177.584 0.318 0.000 1.245 144 A CA -0.473 51.663 52.037 0.165 0.000 0.755 144 A CB 0.077 19.157 19.000 0.133 0.000 1.132 144 A HN 0.953 nan 8.150 nan 0.000 0.458 145 H N 4.995 124.168 119.070 0.173 0.000 2.652 145 H HA 0.437 4.992 4.556 -0.001 0.000 0.298 145 H C -2.684 172.771 175.328 0.210 0.000 1.076 145 H CA -1.553 54.638 56.048 0.237 0.000 1.360 145 H CB 1.580 31.480 29.762 0.230 0.000 1.421 145 H HN 0.416 nan 8.280 nan 0.000 0.464 146 P HA 0.146 nan 4.420 nan 0.000 0.287 146 P C -0.889 176.055 177.300 -0.595 0.000 1.296 146 P CA -0.677 62.192 63.100 -0.385 0.000 0.811 146 P CB 2.136 33.559 31.700 -0.461 0.000 1.211 147 V N 0.946 120.641 119.914 -0.364 0.000 2.448 147 V HA 0.275 4.394 4.120 -0.001 0.000 0.295 147 V C 0.355 176.360 176.094 -0.149 0.000 1.025 147 V CA -0.705 61.461 62.300 -0.223 0.000 0.859 147 V CB 0.837 32.574 31.823 -0.143 0.000 0.988 147 V HN 0.517 nan 8.190 nan 0.000 0.431 148 N N 6.299 124.955 118.700 -0.073 0.000 2.452 148 N HA 0.305 5.044 4.740 -0.001 0.000 0.266 148 N C -2.413 173.092 175.510 -0.007 0.000 1.175 148 N CA -1.089 51.938 53.050 -0.039 0.000 0.945 148 N CB 0.964 39.456 38.487 0.007 0.000 1.063 148 N HN 0.426 nan 8.380 nan 0.000 0.472 149 P HA 0.354 nan 4.420 nan 0.000 0.297 149 P C -2.446 174.846 177.300 -0.014 0.000 1.331 149 P CA -1.747 61.378 63.100 0.041 0.000 0.803 149 P CB 1.784 33.602 31.700 0.196 0.000 0.929 150 P HA -0.135 nan 4.420 nan 0.000 0.222 150 P C 1.238 178.374 177.300 -0.273 0.000 1.147 150 P CA 0.901 63.809 63.100 -0.321 0.000 0.790 150 P CB -0.246 31.073 31.700 -0.635 0.000 0.780 151 Y N -1.465 118.624 120.300 -0.353 0.000 2.421 151 Y HA -0.171 4.379 4.550 -0.001 0.000 0.292 151 Y C 1.349 176.874 175.900 -0.624 0.000 1.136 151 Y CA 1.619 59.416 58.100 -0.505 0.000 1.255 151 Y CB -0.258 37.835 38.460 -0.611 0.000 0.991 151 Y HN -0.016 nan 8.280 nan 0.000 0.552 152 Y N -1.641 118.619 120.300 -0.067 0.000 2.467 152 Y HA 0.325 4.875 4.550 -0.001 0.000 0.259 152 Y C 0.136 175.954 175.900 -0.137 0.000 1.084 152 Y CA -0.393 57.644 58.100 -0.104 0.000 1.275 152 Y CB 0.680 39.109 38.460 -0.051 0.000 1.208 152 Y HN -0.259 nan 8.280 nan 0.000 0.511 153 I N 3.574 124.128 120.570 -0.026 0.000 2.355 153 I HA 0.228 4.397 4.170 -0.001 0.000 0.288 153 I C -1.783 174.250 176.117 -0.139 0.000 0.999 153 I CA -1.851 59.404 61.300 -0.074 0.000 1.163 153 I CB 2.192 40.154 38.000 -0.065 0.000 1.316 153 I HN -0.150 nan 8.210 nan 0.000 0.454 154 P HA -0.004 nan 4.420 nan 0.000 0.239 154 P C 0.418 177.638 177.300 -0.134 0.000 1.188 154 P CA 0.108 63.117 63.100 -0.152 0.000 0.794 154 P CB 0.579 32.202 31.700 -0.129 0.000 0.937 155 L N 1.386 122.541 121.223 -0.112 0.000 2.513 155 L HA 0.088 4.427 4.340 -0.001 0.000 0.272 155 L C -0.522 176.290 176.870 -0.097 0.000 1.187 155 L CA 0.388 55.176 54.840 -0.087 0.000 0.895 155 L CB 0.313 42.331 42.059 -0.067 0.000 1.147 155 L HN -0.273 nan 8.230 nan 0.000 0.483 156 V N 5.361 125.244 119.914 -0.052 0.000 2.443 156 V HA 0.329 4.449 4.120 -0.001 0.000 0.293 156 V C -0.269 175.841 176.094 0.026 0.000 1.021 156 V CA -0.779 61.519 62.300 -0.004 0.000 0.848 156 V CB 1.526 33.394 31.823 0.075 0.000 0.998 156 V HN 0.737 nan 8.190 nan 0.000 0.424 157 E N 4.867 125.100 120.200 0.055 0.000 2.259 157 E HA 0.424 4.773 4.350 -0.001 0.000 0.281 157 E C -0.974 175.624 176.600 -0.004 0.000 1.037 157 E CA -0.242 56.185 56.400 0.045 0.000 0.854 157 E CB 1.256 31.018 29.700 0.104 0.000 1.051 157 E HN 0.500 nan 8.360 nan 0.000 0.409 158 L N 4.011 125.222 121.223 -0.020 0.000 2.280 158 L HA 0.370 4.709 4.340 -0.001 0.000 0.287 158 L C -0.812 176.005 176.870 -0.089 0.000 1.023 158 L CA -0.866 53.957 54.840 -0.027 0.000 0.819 158 L CB 1.166 43.243 42.059 0.030 0.000 1.212 158 L HN 0.285 nan 8.230 nan 0.000 0.420 159 V N 4.319 124.142 119.914 -0.151 0.000 2.357 159 V HA 0.343 4.463 4.120 -0.001 0.000 0.281 159 V C -2.173 173.884 176.094 -0.062 0.000 1.015 159 V CA -1.549 60.645 62.300 -0.177 0.000 0.827 159 V CB 1.322 32.869 31.823 -0.461 0.000 1.018 159 V HN 0.549 nan 8.190 nan 0.000 0.432 160 P HA 0.195 nan 4.420 nan 0.000 0.276 160 P C -0.319 177.023 177.300 0.071 0.000 1.244 160 P CA -0.191 62.918 63.100 0.014 0.000 0.801 160 P CB 0.822 32.520 31.700 -0.004 0.000 1.006 161 H N 2.111 121.191 119.070 0.016 0.000 2.679 161 H HA 0.089 4.644 4.556 -0.001 0.000 0.369 161 H C -1.466 173.870 175.328 0.014 0.000 1.178 161 H CA -1.145 54.937 56.048 0.057 0.000 1.419 161 H CB 0.508 30.305 29.762 0.059 0.000 1.458 161 H HN 0.167 nan 8.280 nan 0.000 0.605 162 P HA -0.103 nan 4.420 nan 0.000 0.219 162 P C 0.267 177.620 177.300 0.088 0.000 1.146 162 P CA 1.522 64.563 63.100 -0.098 0.000 0.808 162 P CB 0.217 31.803 31.700 -0.191 0.000 0.779 163 E N -1.978 118.432 120.200 0.350 0.000 2.476 163 E HA 0.079 4.429 4.350 -0.001 0.000 0.196 163 E C -0.063 176.584 176.600 0.078 0.000 1.029 163 E CA -0.018 56.493 56.400 0.185 0.000 0.896 163 E CB -0.117 29.677 29.700 0.156 0.000 1.012 163 E HN 0.141 nan 8.360 nan 0.000 0.475 164 T N 2.216 116.819 114.554 0.083 0.000 2.908 164 T HA 0.158 4.507 4.350 -0.001 0.000 0.301 164 T C 0.285 174.969 174.700 -0.026 0.000 1.019 164 T CA -0.125 61.963 62.100 -0.021 0.000 1.152 164 T CB 0.807 69.657 68.868 -0.030 0.000 0.966 164 T HN 0.137 nan 8.240 nan 0.000 0.540 165 A N 5.761 128.552 122.820 -0.049 0.000 2.407 165 A HA 0.418 4.737 4.320 -0.001 0.000 0.248 165 A C -1.062 176.502 177.584 -0.034 0.000 1.082 165 A CA -1.423 50.592 52.037 -0.037 0.000 0.785 165 A CB -0.002 18.973 19.000 -0.042 0.000 1.020 165 A HN 0.521 nan 8.150 nan 0.000 0.489 166 P HA -0.097 nan 4.420 nan 0.000 0.218 166 P C 1.769 179.053 177.300 -0.026 0.000 1.148 166 P CA 2.571 65.655 63.100 -0.027 0.000 0.822 166 P CB -0.075 31.609 31.700 -0.025 0.000 0.784 167 T N -1.478 113.061 114.554 -0.025 0.000 2.699 167 T HA -0.216 4.133 4.350 -0.001 0.000 0.268 167 T C 1.906 176.593 174.700 -0.021 0.000 1.036 167 T CA 2.659 64.746 62.100 -0.021 0.000 1.147 167 T CB -1.738 67.117 68.868 -0.022 0.000 0.862 167 T HN 0.055 nan 8.240 nan 0.000 0.446 168 T N 1.091 115.624 114.554 -0.035 0.000 2.708 168 T HA -0.058 4.291 4.350 -0.001 0.000 0.266 168 T C 2.329 177.015 174.700 -0.022 0.000 1.037 168 T CA 1.504 63.578 62.100 -0.044 0.000 1.146 168 T CB -0.443 68.375 68.868 -0.083 0.000 0.865 168 T HN 0.310 nan 8.240 nan 0.000 0.435 169 V N 2.181 122.083 119.914 -0.020 0.000 2.295 169 V HA -0.166 3.953 4.120 -0.001 0.000 0.246 169 V C 2.341 178.452 176.094 0.028 0.000 1.049 169 V CA 1.744 64.045 62.300 0.002 0.000 1.024 169 V CB -0.649 31.167 31.823 -0.012 0.000 0.648 169 V HN 0.404 nan 8.190 nan 0.000 0.447 170 D N 0.082 120.486 120.400 0.006 0.000 2.097 170 D HA -0.139 4.500 4.640 -0.001 0.000 0.195 170 D C 2.403 178.738 176.300 0.059 0.000 0.989 170 D CA 1.260 55.269 54.000 0.014 0.000 0.827 170 D CB -0.308 40.484 40.800 -0.012 0.000 0.966 170 D HN 0.381 nan 8.370 nan 0.000 0.456 171 R N 0.088 120.610 120.500 0.037 0.000 2.081 171 R HA -0.051 4.288 4.340 -0.001 0.000 0.235 171 R C 2.329 178.655 176.300 0.043 0.000 1.131 171 R CA 1.480 57.603 56.100 0.038 0.000 0.960 171 R CB -0.444 29.866 30.300 0.018 0.000 0.856 171 R HN 0.155 nan 8.270 nan 0.000 0.436 172 T N 0.047 114.631 114.554 0.050 0.000 2.777 172 T HA -0.185 4.164 4.350 -0.001 0.000 0.266 172 T C 1.649 176.379 174.700 0.050 0.000 1.040 172 T CA 1.193 63.319 62.100 0.044 0.000 1.141 172 T CB -0.385 68.520 68.868 0.062 0.000 0.868 172 T HN 0.374 nan 8.240 nan 0.000 0.444 173 H N 1.552 120.620 119.070 -0.004 0.000 2.290 173 H HA -0.056 4.499 4.556 -0.001 0.000 0.298 173 H C 2.440 177.769 175.328 0.003 0.000 1.087 173 H CA 1.896 57.944 56.048 -0.000 0.000 1.291 173 H CB -0.418 29.342 29.762 -0.002 0.000 1.369 173 H HN 0.346 nan 8.280 nan 0.000 0.492 174 A N 1.244 124.164 122.820 0.166 0.000 1.908 174 A HA -0.161 4.159 4.320 -0.001 0.000 0.218 174 A C 2.612 180.220 177.584 0.039 0.000 1.181 174 A CA 1.552 53.653 52.037 0.107 0.000 0.627 174 A CB -0.933 18.131 19.000 0.108 0.000 0.818 174 A HN 0.437 nan 8.150 nan 0.000 0.445 175 L N -0.820 120.411 121.223 0.013 0.000 2.012 175 L HA -0.178 4.162 4.340 -0.001 0.000 0.210 175 L C 2.402 179.255 176.870 -0.027 0.000 1.073 175 L CA 2.154 56.981 54.840 -0.021 0.000 0.748 175 L CB -0.487 41.486 42.059 -0.144 0.000 0.891 175 L HN 0.318 nan 8.230 nan 0.000 0.431 176 M N -0.792 118.766 119.600 -0.070 0.000 2.159 176 M HA -0.183 4.297 4.480 -0.001 0.000 0.263 176 M C 2.215 178.451 176.300 -0.106 0.000 1.063 176 M CA 1.466 56.715 55.300 -0.085 0.000 1.110 176 M CB -1.181 31.364 32.600 -0.092 0.000 1.374 176 M HN 0.235 nan 8.290 nan 0.000 0.411 177 K N 0.294 120.613 120.400 -0.135 0.000 2.097 177 K HA -0.142 4.177 4.320 -0.001 0.000 0.206 177 K C 2.042 178.621 176.600 -0.035 0.000 1.049 177 K CA 1.114 57.337 56.287 -0.106 0.000 0.933 177 K CB -0.226 32.213 32.500 -0.102 0.000 0.717 177 K HN 0.291 nan 8.250 nan 0.000 0.442 178 K N 1.297 121.708 120.400 0.019 0.000 2.148 178 K HA -0.054 4.265 4.320 -0.001 0.000 0.204 178 K C 1.900 178.547 176.600 0.077 0.000 1.050 178 K CA 0.883 57.215 56.287 0.075 0.000 0.942 178 K CB -0.015 32.589 32.500 0.173 0.000 0.724 178 K HN 0.229 nan 8.250 nan 0.000 0.446 179 I N -3.591 117.013 120.570 0.057 0.000 3.735 179 I HA 0.258 4.428 4.170 -0.001 0.000 0.310 179 I C 0.738 176.798 176.117 -0.094 0.000 1.270 179 I CA 0.562 61.861 61.300 -0.002 0.000 1.207 179 I CB 0.083 38.037 38.000 -0.077 0.000 1.013 179 I HN 0.233 nan 8.210 nan 0.000 0.452 180 G N 0.561 109.308 108.800 -0.088 0.000 2.157 180 G HA2 -0.198 3.762 3.960 -0.001 0.000 0.239 180 G HA3 -0.198 3.762 3.960 -0.001 0.000 0.239 180 G C 0.107 174.923 174.900 -0.140 0.000 0.982 180 G CA -0.168 44.861 45.100 -0.117 0.000 0.650 180 G HN 0.460 nan 8.290 nan 0.000 0.527 181 Q N -0.746 118.972 119.800 -0.137 0.000 2.237 181 Q HA 0.545 4.885 4.340 -0.001 0.000 0.219 181 Q C 0.374 176.299 176.000 -0.125 0.000 0.999 181 Q CA -0.373 55.346 55.803 -0.139 0.000 0.959 181 Q CB 1.500 30.165 28.738 -0.123 0.000 1.173 181 Q HN 0.521 nan 8.270 nan 0.000 0.527 182 C N 3.671 122.903 119.300 -0.113 0.000 2.248 182 C HA 0.425 4.884 4.460 -0.001 0.000 0.320 182 C C -2.353 172.581 174.990 -0.094 0.000 1.065 182 C CA -1.917 57.042 59.018 -0.099 0.000 1.558 182 C CB -0.417 27.279 27.740 -0.073 0.000 1.787 182 C HN 0.421 nan 8.230 nan 0.000 0.426 183 P HA 0.277 nan 4.420 nan 0.000 0.271 183 P C -0.778 176.514 177.300 -0.013 0.000 1.216 183 P CA 0.070 63.102 63.100 -0.114 0.000 0.776 183 P CB 1.057 32.584 31.700 -0.288 0.000 0.881 184 M N 3.497 123.115 119.600 0.030 0.000 2.165 184 M HA 0.396 4.876 4.480 -0.001 0.000 0.283 184 M C -0.788 175.542 176.300 0.050 0.000 0.978 184 M CA -1.256 54.073 55.300 0.048 0.000 0.948 184 M CB 1.565 34.179 32.600 0.023 0.000 1.599 184 M HN 0.048 nan 8.290 nan 0.000 0.450 185 R N 3.863 124.399 120.500 0.062 0.000 2.347 185 R HA 0.585 4.925 4.340 -0.001 0.000 0.304 185 R C -1.738 174.569 176.300 0.011 0.000 1.072 185 R CA -0.187 55.932 56.100 0.033 0.000 0.980 185 R CB 0.348 30.665 30.300 0.027 0.000 0.986 185 R HN 0.611 nan 8.270 nan 0.000 0.448 186 V N 6.483 126.392 119.914 -0.009 0.000 2.406 186 V HA 0.081 4.201 4.120 -0.001 0.000 0.272 186 V C 0.860 176.952 176.094 -0.002 0.000 1.043 186 V CA -0.353 61.946 62.300 -0.002 0.000 0.915 186 V CB 1.287 33.105 31.823 -0.009 0.000 0.988 186 V HN 0.815 nan 8.190 nan 0.000 0.466 187 Q N 3.015 122.819 119.800 0.005 0.000 2.119 187 Q HA 0.012 4.351 4.340 -0.001 0.000 0.201 187 Q C 0.410 176.412 176.000 0.003 0.000 0.972 187 Q CA 1.586 57.390 55.803 0.001 0.000 0.847 187 Q CB 0.081 28.819 28.738 0.001 0.000 0.903 187 Q HN 0.670 nan 8.270 nan 0.000 0.433 188 K N -0.304 120.105 120.400 0.014 0.000 2.385 188 K HA 0.352 4.671 4.320 -0.001 0.000 0.248 188 K C -1.019 175.606 176.600 0.042 0.000 0.955 188 K CA -0.609 55.689 56.287 0.018 0.000 0.816 188 K CB 2.057 34.566 32.500 0.016 0.000 1.250 188 K HN -0.135 nan 8.250 nan 0.000 0.434 189 E N 2.254 122.478 120.200 0.041 0.000 2.130 189 E HA 0.249 4.598 4.350 -0.001 0.000 0.284 189 E C -1.073 175.576 176.600 0.082 0.000 1.018 189 E CA -0.593 55.853 56.400 0.077 0.000 0.817 189 E CB 1.027 30.753 29.700 0.042 0.000 1.078 189 E HN 0.383 nan 8.360 nan 0.000 0.396 190 V N 0.430 120.421 119.914 0.128 0.000 3.007 190 V HA 0.756 4.875 4.120 -0.001 0.000 0.311 190 V C -0.208 175.896 176.094 0.016 0.000 1.120 190 V CA -1.272 61.066 62.300 0.063 0.000 0.980 190 V CB 1.510 33.357 31.823 0.040 0.000 1.033 190 V HN 0.676 nan 8.190 nan 0.000 0.429 191 A N 1.956 124.737 122.820 -0.065 0.000 2.524 191 A HA 0.555 4.874 4.320 -0.001 0.000 0.250 191 A C 1.584 178.976 177.584 -0.320 0.000 1.078 191 A CA 0.796 52.721 52.037 -0.186 0.000 0.761 191 A CB -0.659 18.276 19.000 -0.109 0.000 1.012 191 A HN 2.891 nan 8.150 nan 0.000 0.500 192 G N 1.771 110.162 108.800 -0.682 0.000 2.179 192 G HA2 -0.158 3.801 3.960 -0.001 0.000 0.260 192 G HA3 -0.158 3.801 3.960 -0.001 0.000 0.260 192 G C 0.493 175.024 174.900 -0.616 0.000 0.977 192 G CA 0.380 45.034 45.100 -0.744 0.000 0.641 192 G HN 1.725 nan 8.290 nan 0.000 0.533 193 F N -2.512 117.380 119.950 -0.096 0.000 2.216 193 F HA -0.324 4.202 4.527 -0.001 0.000 0.313 193 F C 2.116 177.880 175.800 -0.060 0.000 1.030 193 F CA 1.248 59.211 58.000 -0.061 0.000 0.956 193 F CB -1.776 37.196 39.000 -0.047 0.000 4.025 193 F HN 0.290 nan 8.300 nan 0.000 0.164 194 V N -0.236 119.786 119.914 0.180 0.000 2.627 194 V HA 0.066 4.186 4.120 -0.001 0.000 0.239 194 V C 1.918 178.018 176.094 0.010 0.000 1.077 194 V CA 1.078 63.416 62.300 0.064 0.000 1.103 194 V CB -0.311 31.546 31.823 0.057 0.000 0.802 194 V HN 0.627 nan 8.190 nan 0.000 0.482 195 L N 0.537 121.788 121.223 0.047 0.000 1.994 195 L HA -0.173 4.166 4.340 -0.001 0.000 0.208 195 L C 2.346 179.157 176.870 -0.098 0.000 1.071 195 L CA 1.927 56.773 54.840 0.011 0.000 0.745 195 L CB -0.396 41.724 42.059 0.101 0.000 0.892 195 L HN 0.357 nan 8.230 nan 0.000 0.431 196 N N -0.148 118.423 118.700 -0.215 0.000 2.396 196 N HA -0.130 4.609 4.740 -0.001 0.000 0.180 196 N C 1.823 176.940 175.510 -0.654 0.000 1.028 196 N CA 0.867 53.565 53.050 -0.586 0.000 0.893 196 N CB -0.116 37.879 38.487 -0.819 0.000 0.967 196 N HN 0.422 nan 8.380 nan 0.000 0.440 197 R N 0.634 120.936 120.500 -0.331 0.000 2.073 197 R HA 0.011 4.351 4.340 -0.001 0.000 0.234 197 R C 2.284 178.543 176.300 -0.069 0.000 1.134 197 R CA 0.818 56.818 56.100 -0.166 0.000 0.952 197 R CB -0.381 29.869 30.300 -0.084 0.000 0.850 197 R HN 0.190 nan 8.270 nan 0.000 0.433 198 L N 0.558 121.743 121.223 -0.063 0.000 2.017 198 L HA -0.225 4.114 4.340 -0.001 0.000 0.208 198 L C 2.826 179.710 176.870 0.024 0.000 1.073 198 L CA 1.460 56.292 54.840 -0.014 0.000 0.745 198 L CB -0.561 41.474 42.059 -0.040 0.000 0.894 198 L HN 0.311 nan 8.230 nan 0.000 0.432 199 Q N -0.673 119.117 119.800 -0.018 0.000 2.084 199 Q HA -0.228 4.111 4.340 -0.001 0.000 0.202 199 Q C 2.300 178.440 176.000 0.234 0.000 0.978 199 Q CA 1.724 57.571 55.803 0.072 0.000 0.844 199 Q CB -0.028 28.723 28.738 0.022 0.000 0.898 199 Q HN 0.413 nan 8.270 nan 0.000 0.426 200 Y N -0.336 119.976 120.300 0.019 0.000 2.314 200 Y HA -0.022 4.528 4.550 -0.001 0.000 0.293 200 Y C 2.300 178.238 175.900 0.064 0.000 1.129 200 Y CA 0.534 58.644 58.100 0.018 0.000 1.201 200 Y CB -1.149 37.295 38.460 -0.027 0.000 0.999 200 Y HN 0.248 nan 8.280 nan 0.000 0.541 201 A N 0.607 123.563 122.820 0.226 0.000 1.892 201 A HA -0.200 4.119 4.320 -0.001 0.000 0.218 201 A C 2.360 180.056 177.584 0.187 0.000 1.188 201 A CA 2.011 54.164 52.037 0.193 0.000 0.631 201 A CB -1.079 18.018 19.000 0.161 0.000 0.822 201 A HN 0.406 nan 8.150 nan 0.000 0.447 202 I N -0.591 120.085 120.570 0.176 0.000 2.163 202 I HA -0.234 3.935 4.170 -0.001 0.000 0.240 202 I C 2.354 178.567 176.117 0.161 0.000 1.081 202 I CA 1.340 62.736 61.300 0.160 0.000 1.353 202 I CB -0.376 37.719 38.000 0.159 0.000 1.054 202 I HN 0.283 nan 8.210 nan 0.000 0.407 203 I N 0.816 121.503 120.570 0.194 0.000 2.208 203 I HA -0.319 3.850 4.170 -0.001 0.000 0.245 203 I C 2.789 179.061 176.117 0.258 0.000 1.097 203 I CA 1.908 63.341 61.300 0.221 0.000 1.363 203 I CB -0.360 37.753 38.000 0.187 0.000 1.051 203 I HN 0.350 nan 8.210 nan 0.000 0.413 204 S N 0.155 115.983 115.700 0.213 0.000 2.383 204 S HA -0.227 4.243 4.470 -0.001 0.000 0.227 204 S C 1.874 176.518 174.600 0.074 0.000 1.026 204 S CA 1.342 59.647 58.200 0.175 0.000 0.981 204 S CB -0.342 62.944 63.200 0.143 0.000 0.818 204 S HN 0.406 nan 8.310 nan 0.000 0.472 205 E N 2.369 122.566 120.200 -0.004 0.000 2.072 205 E HA 0.133 4.482 4.350 -0.001 0.000 0.190 205 E C 2.069 178.621 176.600 -0.079 0.000 0.982 205 E CA 1.254 57.538 56.400 -0.194 0.000 0.803 205 E CB -0.872 28.608 29.700 -0.367 0.000 0.755 205 E HN 0.546 nan 8.360 nan 0.000 0.453 206 A N 1.182 124.025 122.820 0.038 0.000 1.883 206 A HA -0.201 4.119 4.320 -0.001 0.000 0.217 206 A C 2.245 179.879 177.584 0.083 0.000 1.186 206 A CA 1.533 53.608 52.037 0.063 0.000 0.624 206 A CB -1.399 17.671 19.000 0.116 0.000 0.822 206 A HN 0.667 nan 8.150 nan 0.000 0.444 207 W N 0.786 122.063 121.300 -0.038 0.000 2.355 207 W HA -0.163 4.496 4.660 -0.001 0.000 0.309 207 W C 2.343 178.788 176.519 -0.124 0.000 1.206 207 W CA 1.934 59.242 57.345 -0.063 0.000 1.284 207 W CB -0.328 29.087 29.460 -0.075 0.000 1.145 207 W HN 0.350 nan 8.180 nan 0.000 0.502 208 R N -0.028 120.522 120.500 0.085 0.000 2.081 208 R HA -0.171 4.169 4.340 -0.001 0.000 0.235 208 R C 2.418 178.662 176.300 -0.093 0.000 1.131 208 R CA 1.716 57.798 56.100 -0.030 0.000 0.960 208 R CB -0.892 29.362 30.300 -0.076 0.000 0.856 208 R HN 0.259 nan 8.270 nan 0.000 0.436 209 L N 0.145 121.310 121.223 -0.097 0.000 2.046 209 L HA -0.181 4.159 4.340 -0.001 0.000 0.208 209 L C 2.403 179.210 176.870 -0.107 0.000 1.077 209 L CA 1.025 55.809 54.840 -0.093 0.000 0.747 209 L CB -0.419 41.593 42.059 -0.077 0.000 0.896 209 L HN 0.045 nan 8.230 nan 0.000 0.432 210 V N -0.375 119.454 119.914 -0.143 0.000 2.358 210 V HA -0.242 3.877 4.120 -0.001 0.000 0.246 210 V C 2.593 178.559 176.094 -0.214 0.000 1.047 210 V CA 1.780 63.968 62.300 -0.186 0.000 1.035 210 V CB -0.475 31.194 31.823 -0.256 0.000 0.658 210 V HN 0.483 nan 8.190 nan 0.000 0.452 211 E N 0.302 120.346 120.200 -0.259 0.000 2.106 211 E HA -0.206 4.144 4.350 -0.001 0.000 0.192 211 E C 1.960 178.481 176.600 -0.133 0.000 0.984 211 E CA 1.055 57.318 56.400 -0.228 0.000 0.806 211 E CB -0.034 29.535 29.700 -0.219 0.000 0.750 211 E HN 0.578 nan 8.360 nan 0.000 0.458 212 E N -0.472 119.664 120.200 -0.106 0.000 2.502 212 E HA 0.014 4.364 4.350 -0.001 0.000 0.194 212 E C 0.951 177.511 176.600 -0.066 0.000 1.062 212 E CA 0.681 57.038 56.400 -0.072 0.000 0.867 212 E CB 0.111 29.775 29.700 -0.059 0.000 0.888 212 E HN 0.440 nan 8.360 nan 0.000 0.510 213 G N 1.756 110.508 108.800 -0.080 0.000 2.147 213 G HA2 -0.242 3.717 3.960 -0.001 0.000 0.244 213 G HA3 -0.242 3.717 3.960 -0.001 0.000 0.244 213 G C 0.856 175.725 174.900 -0.052 0.000 1.005 213 G CA 0.305 45.365 45.100 -0.066 0.000 0.713 213 G HN 0.255 nan 8.290 nan 0.000 0.515 214 I N -0.960 119.578 120.570 -0.053 0.000 2.716 214 I HA 0.262 4.431 4.170 -0.001 0.000 0.259 214 I C 1.337 177.433 176.117 -0.036 0.000 1.172 214 I CA 1.081 62.358 61.300 -0.038 0.000 1.478 214 I CB -0.146 37.833 38.000 -0.036 0.000 1.104 214 I HN 0.318 nan 8.210 nan 0.000 0.439 215 V N -0.191 119.695 119.914 -0.047 0.000 3.077 215 V HA 0.347 4.466 4.120 -0.001 0.000 0.299 215 V C -0.418 175.643 176.094 -0.056 0.000 1.276 215 V CA -0.715 61.560 62.300 -0.042 0.000 0.993 215 V CB 2.344 34.148 31.823 -0.032 0.000 1.076 215 V HN 0.340 nan 8.190 nan 0.000 0.434 216 S N 5.420 121.090 115.700 -0.049 0.000 2.592 216 S HA 0.481 4.950 4.470 -0.001 0.000 0.271 216 S C -1.932 172.635 174.600 -0.055 0.000 1.326 216 S CA -0.446 57.720 58.200 -0.057 0.000 1.024 216 S CB 1.307 64.479 63.200 -0.046 0.000 0.921 216 S HN 0.648 nan 8.310 nan 0.000 0.527 217 P HA -0.134 nan 4.420 nan 0.000 0.215 217 P C 1.870 179.153 177.300 -0.028 0.000 1.153 217 P CA 1.826 64.893 63.100 -0.054 0.000 0.853 217 P CB -0.214 31.445 31.700 -0.067 0.000 0.788 218 S N -1.050 114.631 115.700 -0.031 0.000 2.368 218 S HA -0.176 4.293 4.470 -0.001 0.000 0.225 218 S C 1.749 176.340 174.600 -0.015 0.000 1.030 218 S CA 1.555 59.742 58.200 -0.022 0.000 0.999 218 S CB -1.439 61.743 63.200 -0.030 0.000 0.844 218 S HN 0.032 nan 8.310 nan 0.000 0.459 219 D N 1.534 121.923 120.400 -0.018 0.000 2.144 219 D HA 0.033 4.673 4.640 -0.001 0.000 0.200 219 D C 1.891 178.188 176.300 -0.004 0.000 0.978 219 D CA 0.758 54.751 54.000 -0.012 0.000 0.833 219 D CB -0.476 40.315 40.800 -0.016 0.000 0.961 219 D HN 0.399 nan 8.370 nan 0.000 0.470 220 L N 0.652 121.871 121.223 -0.007 0.000 2.046 220 L HA -0.180 4.160 4.340 -0.001 0.000 0.208 220 L C 1.496 178.378 176.870 0.020 0.000 1.077 220 L CA 1.601 56.444 54.840 0.004 0.000 0.747 220 L CB -0.076 41.983 42.059 -0.000 0.000 0.896 220 L HN -0.153 nan 8.230 nan 0.000 0.432 221 D N -0.228 120.185 120.400 0.021 0.000 2.178 221 D HA -0.176 4.463 4.640 -0.001 0.000 0.201 221 D C 2.307 178.629 176.300 0.036 0.000 0.980 221 D CA 1.264 55.286 54.000 0.036 0.000 0.842 221 D CB -0.128 40.694 40.800 0.036 0.000 0.948 221 D HN 0.382 nan 8.370 nan 0.000 0.472 222 L N 0.049 121.286 121.223 0.023 0.000 2.083 222 L HA -0.142 4.197 4.340 -0.001 0.000 0.209 222 L C 2.443 179.325 176.870 0.021 0.000 1.083 222 L CA 0.462 55.315 54.840 0.022 0.000 0.752 222 L CB -0.321 41.745 42.059 0.012 0.000 0.899 222 L HN -0.046 nan 8.230 nan 0.000 0.433 223 V N -0.513 119.412 119.914 0.018 0.000 2.392 223 V HA -0.330 3.789 4.120 -0.001 0.000 0.249 223 V C 2.355 178.456 176.094 0.012 0.000 1.059 223 V CA 2.007 64.315 62.300 0.014 0.000 1.051 223 V CB -0.396 31.437 31.823 0.016 0.000 0.658 223 V HN 0.421 nan 8.190 nan 0.000 0.455 224 M N 1.035 120.651 119.600 0.028 0.000 2.171 224 M HA -0.072 4.407 4.480 -0.001 0.000 0.260 224 M C 2.457 178.777 176.300 0.032 0.000 1.087 224 M CA 2.277 57.597 55.300 0.033 0.000 1.154 224 M CB -0.560 32.080 32.600 0.067 0.000 1.331 224 M HN 0.396 nan 8.290 nan 0.000 0.431 225 S N -0.886 114.844 115.700 0.049 0.000 2.428 225 S HA -0.017 4.453 4.470 -0.001 0.000 0.230 225 S C 1.343 175.975 174.600 0.053 0.000 1.014 225 S CA 1.064 59.302 58.200 0.063 0.000 0.957 225 S CB -0.454 62.800 63.200 0.090 0.000 0.784 225 S HN 0.573 nan 8.310 nan 0.000 0.499 226 E N 0.625 120.847 120.200 0.037 0.000 2.548 226 E HA 0.371 4.720 4.350 -0.001 0.000 0.206 226 E C 0.918 177.527 176.600 0.015 0.000 1.005 226 E CA 0.411 56.830 56.400 0.032 0.000 0.951 226 E CB 0.886 30.604 29.700 0.030 0.000 1.035 226 E HN 0.600 nan 8.360 nan 0.000 0.470 227 G N 0.474 109.274 108.800 -0.000 0.000 3.009 227 G HA2 0.033 3.993 3.960 -0.001 0.000 0.183 227 G HA3 0.033 3.993 3.960 -0.001 0.000 0.183 227 G C 0.782 175.638 174.900 -0.074 0.000 1.613 227 G CA -0.250 44.834 45.100 -0.026 0.000 0.910 227 G HN 0.116 nan 8.290 nan 0.000 0.785 228 L N 2.046 123.197 121.223 -0.120 0.000 2.083 228 L HA 0.170 4.509 4.340 -0.001 0.000 0.209 228 L C 2.685 179.337 176.870 -0.363 0.000 1.083 228 L CA 2.738 57.403 54.840 -0.292 0.000 0.752 228 L CB -0.836 41.066 42.059 -0.263 0.000 0.899 228 L HN 0.380 nan 8.230 nan 0.000 0.433 229 G N -1.185 107.540 108.800 -0.125 0.000 2.443 229 G HA2 -0.259 3.700 3.960 -0.001 0.000 0.219 229 G HA3 -0.259 3.700 3.960 -0.001 0.000 0.219 229 G C 1.530 176.439 174.900 0.015 0.000 1.131 229 G CA 0.868 45.964 45.100 -0.007 0.000 0.775 229 G HN 0.410 nan 8.290 nan 0.000 0.547 230 M N -0.393 119.212 119.600 0.008 0.000 2.213 230 M HA 0.013 4.493 4.480 -0.001 0.000 0.263 230 M C 2.709 179.107 176.300 0.164 0.000 1.062 230 M CA 1.066 56.417 55.300 0.086 0.000 1.105 230 M CB -0.167 32.481 32.600 0.081 0.000 1.385 230 M HN 0.124 nan 8.290 nan 0.000 0.417 231 R N -0.728 119.804 120.500 0.053 0.000 2.062 231 R HA -0.108 4.232 4.340 -0.001 0.000 0.229 231 R C 1.978 178.441 176.300 0.270 0.000 1.128 231 R CA 1.214 57.388 56.100 0.122 0.000 0.960 231 R CB -0.144 30.124 30.300 -0.053 0.000 0.855 231 R HN 0.304 nan 8.270 nan 0.000 0.432 232 Y N 0.216 120.561 120.300 0.074 0.000 2.497 232 Y HA 0.020 4.569 4.550 -0.001 0.000 0.292 232 Y C 2.175 178.051 175.900 -0.041 0.000 1.137 232 Y CA 0.140 58.256 58.100 0.027 0.000 1.285 232 Y CB -0.730 37.739 38.460 0.016 0.000 0.991 232 Y HN 0.106 nan 8.280 nan 0.000 0.556 233 A N -1.045 121.798 122.820 0.039 0.000 2.070 233 A HA -0.133 4.187 4.320 -0.001 0.000 0.220 233 A C 1.546 178.805 177.584 -0.543 0.000 1.159 233 A CA 1.608 53.456 52.037 -0.316 0.000 0.656 233 A CB -0.806 17.873 19.000 -0.534 0.000 0.800 233 A HN 0.367 nan 8.150 nan 0.000 0.453 234 F N -1.786 118.209 119.950 0.075 0.000 2.619 234 F HA 0.464 4.990 4.527 -0.001 0.000 0.281 234 F C 0.433 176.267 175.800 0.057 0.000 1.065 234 F CA -0.124 57.907 58.000 0.052 0.000 1.304 234 F CB 0.588 39.614 39.000 0.042 0.000 1.059 234 F HN -0.119 nan 8.300 nan 0.000 0.648 235 I N -0.416 120.315 120.570 0.268 0.000 2.607 235 I HA 0.446 4.616 4.170 -0.001 0.000 0.290 235 I C 0.321 176.543 176.117 0.175 0.000 1.129 235 I CA -0.940 60.473 61.300 0.188 0.000 1.042 235 I CB 1.682 39.792 38.000 0.182 0.000 1.242 235 I HN 0.023 nan 8.210 nan 0.000 0.421 236 G N 4.822 113.659 108.800 0.062 0.000 2.588 236 G HA2 0.315 4.274 3.960 -0.001 0.000 0.278 236 G HA3 0.315 4.274 3.960 -0.001 0.000 0.278 236 G C -1.757 173.133 174.900 -0.017 0.000 1.307 236 G CA -0.758 44.308 45.100 -0.058 0.000 1.016 236 G HN 0.415 nan 8.290 nan 0.000 0.503 237 P HA -0.005 nan 4.420 nan 0.000 0.222 237 P C 1.846 179.140 177.300 -0.009 0.000 1.153 237 P CA 0.768 63.860 63.100 -0.014 0.000 0.798 237 P CB 0.230 31.854 31.700 -0.126 0.000 0.796 238 L N -0.238 120.959 121.223 -0.043 0.000 2.102 238 L HA -0.011 4.328 4.340 -0.001 0.000 0.202 238 L C 2.796 179.639 176.870 -0.045 0.000 1.076 238 L CA 1.228 56.031 54.840 -0.061 0.000 0.761 238 L CB -0.918 41.105 42.059 -0.061 0.000 0.921 238 L HN -0.022 nan 8.230 nan 0.000 0.444 239 E N -0.073 120.122 120.200 -0.009 0.000 2.153 239 E HA -0.198 4.152 4.350 -0.001 0.000 0.194 239 E C 1.910 178.556 176.600 0.077 0.000 0.988 239 E CA 1.534 57.964 56.400 0.051 0.000 0.811 239 E CB 0.149 29.884 29.700 0.058 0.000 0.746 239 E HN 0.338 nan 8.360 nan 0.000 0.466 240 T N 0.877 115.467 114.554 0.059 0.000 2.684 240 T HA -0.205 4.144 4.350 -0.001 0.000 0.267 240 T C 1.790 176.456 174.700 -0.055 0.000 1.036 240 T CA 1.860 63.992 62.100 0.054 0.000 1.148 240 T CB -0.158 68.793 68.868 0.139 0.000 0.863 240 T HN 0.238 nan 8.240 nan 0.000 0.436 241 M N 0.074 119.541 119.600 -0.222 0.000 2.086 241 M HA -0.126 4.354 4.480 -0.001 0.000 0.261 241 M C 2.275 178.419 176.300 -0.260 0.000 1.067 241 M CA 1.730 56.621 55.300 -0.681 0.000 1.116 241 M CB -0.501 31.523 32.600 -0.960 0.000 1.348 241 M HN 0.252 nan 8.290 nan 0.000 0.407 242 H N 0.554 119.530 119.070 -0.156 0.000 2.387 242 H HA -0.076 4.480 4.556 -0.001 0.000 0.299 242 H C 1.595 176.943 175.328 0.033 0.000 1.099 242 H CA 1.670 57.706 56.048 -0.021 0.000 1.315 242 H CB -0.016 29.738 29.762 -0.013 0.000 1.380 242 H HN 0.304 nan 8.280 nan 0.000 0.513 243 L N -0.716 120.535 121.223 0.046 0.000 2.477 243 L HA 0.035 4.374 4.340 -0.001 0.000 0.220 243 L C 1.303 178.206 176.870 0.055 0.000 1.106 243 L CA 0.227 55.071 54.840 0.006 0.000 0.851 243 L CB -0.033 42.046 42.059 0.033 0.000 0.994 243 L HN 0.162 nan 8.230 nan 0.000 0.462 244 N N 0.361 119.127 118.700 0.110 0.000 2.461 244 N HA 0.152 4.891 4.740 -0.001 0.000 0.188 244 N C 0.242 175.946 175.510 0.323 0.000 1.134 244 N CA 0.366 53.536 53.050 0.200 0.000 0.878 244 N CB 0.459 39.080 38.487 0.224 0.000 0.972 244 N HN 0.288 nan 8.380 nan 0.000 0.456 245 A N -0.534 122.455 122.820 0.282 0.000 2.535 245 A HA 0.473 4.793 4.320 -0.001 0.000 0.296 245 A C -0.743 176.897 177.584 0.094 0.000 1.248 245 A CA -0.504 51.666 52.037 0.222 0.000 0.686 245 A CB 0.817 20.003 19.000 0.310 0.000 1.315 245 A HN -0.098 nan 8.150 nan 0.000 0.460 246 E N 1.006 121.237 120.200 0.053 0.000 2.110 246 E HA 0.442 4.792 4.350 -0.001 0.000 0.300 246 E C 0.392 176.972 176.600 -0.034 0.000 1.278 246 E CA 1.089 57.484 56.400 -0.008 0.000 1.365 246 E CB -0.387 29.312 29.700 -0.002 0.000 1.283 246 E HN 1.576 nan 8.360 nan 0.000 0.490 247 G N 1.294 110.027 108.800 -0.112 0.000 2.663 247 G HA2 -0.263 3.696 3.960 -0.001 0.000 0.686 247 G HA3 -0.263 3.696 3.960 -0.001 0.000 0.686 247 G C 0.518 175.522 174.900 0.174 0.000 1.246 247 G CA -0.147 44.873 45.100 -0.134 0.000 0.795 247 G HN 0.346 nan 8.290 nan 0.000 0.627 248 M N 0.651 120.500 119.600 0.414 0.000 2.213 248 M HA 0.115 4.594 4.480 -0.001 0.000 0.263 248 M C 2.328 178.778 176.300 0.251 0.000 1.062 248 M CA 2.159 57.653 55.300 0.324 0.000 1.105 248 M CB -0.562 32.182 32.600 0.240 0.000 1.385 248 M HN 0.564 nan 8.290 nan 0.000 0.417 249 L N -1.288 120.048 121.223 0.188 0.000 2.027 249 L HA -0.185 4.154 4.340 -0.001 0.000 0.206 249 L C 2.320 179.262 176.870 0.120 0.000 1.074 249 L CA 1.438 56.357 54.840 0.131 0.000 0.745 249 L CB -0.931 41.183 42.059 0.092 0.000 0.898 249 L HN 0.284 nan 8.230 nan 0.000 0.433 250 S N -1.252 114.517 115.700 0.115 0.000 2.383 250 S HA -0.210 4.259 4.470 -0.001 0.000 0.227 250 S C 1.825 176.484 174.600 0.098 0.000 1.026 250 S CA 0.967 59.211 58.200 0.074 0.000 0.981 250 S CB -0.389 62.844 63.200 0.054 0.000 0.818 250 S HN 0.359 nan 8.310 nan 0.000 0.472 251 Y N 1.520 121.883 120.300 0.106 0.000 2.128 251 Y HA -0.290 4.260 4.550 -0.000 0.000 0.284 251 Y C 2.581 178.598 175.900 0.195 0.000 1.154 251 Y CA 1.365 59.590 58.100 0.209 0.000 1.149 251 Y CB -0.636 37.958 38.460 0.224 0.000 0.976 251 Y HN 0.259 nan 8.280 nan 0.000 0.505 252 C N 0.361 119.840 119.300 0.298 0.000 2.440 252 C HA -0.162 4.298 4.460 -0.001 0.000 0.278 252 C C 2.372 177.386 174.990 0.040 0.000 1.295 252 C CA 1.000 60.131 59.018 0.188 0.000 1.738 252 C CB -1.054 26.793 27.740 0.178 0.000 1.987 252 C HN 0.605 nan 8.230 nan 0.000 0.492 253 D N 0.468 120.873 120.400 0.007 0.000 2.106 253 D HA -0.165 4.474 4.640 -0.001 0.000 0.191 253 D C 2.301 178.510 176.300 -0.151 0.000 0.997 253 D CA 1.415 55.383 54.000 -0.053 0.000 0.834 253 D CB -0.421 40.349 40.800 -0.049 0.000 0.956 253 D HN 0.450 nan 8.370 nan 0.000 0.448 254 R N -1.323 119.002 120.500 -0.292 0.000 2.090 254 R HA -0.058 4.281 4.340 -0.001 0.000 0.228 254 R C 1.480 177.405 176.300 -0.625 0.000 1.110 254 R CA 0.982 56.741 56.100 -0.568 0.000 0.973 254 R CB 0.079 29.790 30.300 -0.983 0.000 0.869 254 R HN 0.255 nan 8.270 nan 0.000 0.440 255 Y N -1.420 118.729 120.300 -0.252 0.000 2.426 255 Y HA 0.156 4.706 4.550 -0.001 0.000 0.249 255 Y C 2.145 177.986 175.900 -0.098 0.000 1.103 255 Y CA 0.209 58.164 58.100 -0.241 0.000 1.256 255 Y CB 0.367 38.513 38.460 -0.523 0.000 1.208 255 Y HN 0.067 nan 8.280 nan 0.000 0.519 256 S N -0.391 115.349 115.700 0.067 0.000 2.382 256 S HA -0.216 4.253 4.470 -0.001 0.000 0.228 256 S C 1.981 176.622 174.600 0.068 0.000 1.027 256 S CA 1.341 59.596 58.200 0.091 0.000 0.991 256 S CB -0.564 62.685 63.200 0.082 0.000 0.823 256 S HN 0.346 nan 8.310 nan 0.000 0.469 257 E N 1.655 121.877 120.200 0.038 0.000 2.058 257 E HA -0.046 4.304 4.350 -0.001 0.000 0.194 257 E C 2.252 178.892 176.600 0.068 0.000 0.997 257 E CA 1.444 57.864 56.400 0.034 0.000 0.801 257 E CB -1.479 28.220 29.700 -0.003 0.000 0.746 257 E HN 0.794 nan 8.360 nan 0.000 0.450 258 G N 0.195 109.039 108.800 0.074 0.000 2.422 258 G HA2 -0.181 3.778 3.960 -0.001 0.000 0.218 258 G HA3 -0.181 3.778 3.960 -0.001 0.000 0.218 258 G C 1.704 176.692 174.900 0.148 0.000 1.146 258 G CA 0.980 46.153 45.100 0.121 0.000 0.769 258 G HN 0.514 nan 8.290 nan 0.000 0.547 259 I N 0.303 120.944 120.570 0.119 0.000 2.179 259 I HA -0.162 4.008 4.170 -0.001 0.000 0.242 259 I C 2.821 178.956 176.117 0.031 0.000 1.088 259 I CA 1.295 62.646 61.300 0.084 0.000 1.357 259 I CB -0.139 37.923 38.000 0.103 0.000 1.051 259 I HN 0.112 nan 8.210 nan 0.000 0.409 260 K N -0.386 120.041 120.400 0.045 0.000 2.057 260 K HA -0.245 4.074 4.320 -0.001 0.000 0.206 260 K C 2.161 178.773 176.600 0.020 0.000 1.050 260 K CA 1.631 57.924 56.287 0.011 0.000 0.935 260 K CB -0.415 32.102 32.500 0.029 0.000 0.715 260 K HN 0.344 nan 8.250 nan 0.000 0.439 261 H N 0.890 119.952 119.070 -0.014 0.000 2.352 261 H HA -0.114 4.442 4.556 -0.000 0.000 0.299 261 H C 1.766 177.092 175.328 -0.005 0.000 1.097 261 H CA 1.787 57.833 56.048 -0.003 0.000 1.311 261 H CB -0.121 29.649 29.762 0.013 0.000 1.377 261 H HN -0.097 nan 8.280 nan 0.000 0.504 262 V N 0.556 120.442 119.914 -0.047 0.000 2.307 262 V HA -0.231 3.889 4.120 -0.001 0.000 0.245 262 V C 2.701 178.677 176.094 -0.196 0.000 1.045 262 V CA 1.840 64.099 62.300 -0.069 0.000 1.024 262 V CB -0.605 31.258 31.823 0.066 0.000 0.651 262 V HN 0.421 nan 8.190 nan 0.000 0.449 263 L N -0.485 120.523 121.223 -0.358 0.000 2.083 263 L HA -0.250 4.090 4.340 -0.001 0.000 0.209 263 L C 2.602 179.232 176.870 -0.400 0.000 1.083 263 L CA 1.546 55.959 54.840 -0.713 0.000 0.752 263 L CB -0.614 41.141 42.059 -0.506 0.000 0.899 263 L HN 0.390 nan 8.230 nan 0.000 0.433 264 Q N -0.686 118.990 119.800 -0.207 0.000 2.364 264 Q HA -0.156 4.184 4.340 -0.001 0.000 0.209 264 Q C 1.974 177.939 176.000 -0.058 0.000 0.977 264 Q CA 1.754 57.492 55.803 -0.109 0.000 0.885 264 Q CB -0.142 28.546 28.738 -0.083 0.000 0.941 264 Q HN 0.612 nan 8.270 nan 0.000 0.464 265 T N -2.426 112.099 114.554 -0.047 0.000 3.129 265 T HA 0.074 4.423 4.350 -0.001 0.000 0.251 265 T C 0.243 175.080 174.700 0.229 0.000 1.117 265 T CA -0.343 61.786 62.100 0.048 0.000 1.034 265 T CB -0.032 68.840 68.868 0.005 0.000 0.968 265 T HN -0.117 nan 8.240 nan 0.000 0.526 266 F N 2.887 122.822 119.950 -0.025 0.000 2.529 266 F HA 0.568 5.094 4.527 -0.001 0.000 0.365 266 F C 1.517 177.315 175.800 -0.004 0.000 1.102 266 F CA -1.242 56.755 58.000 -0.004 0.000 1.271 266 F CB -0.021 38.986 39.000 0.011 0.000 1.120 266 F HN 0.216 nan 8.300 nan 0.000 0.579 267 G N 3.666 112.534 108.800 0.114 0.000 2.588 267 G HA2 0.473 4.432 3.960 -0.001 0.000 0.278 267 G HA3 0.473 4.432 3.960 -0.001 0.000 0.278 267 G C -2.492 172.443 174.900 0.058 0.000 1.307 267 G CA -1.032 44.102 45.100 0.055 0.000 1.016 267 G HN 0.418 nan 8.290 nan 0.000 0.503 268 P HA 0.242 nan 4.420 nan 0.000 0.274 268 P C 0.047 177.345 177.300 -0.004 0.000 1.256 268 P CA -0.466 62.646 63.100 0.021 0.000 0.795 268 P CB 0.891 32.595 31.700 0.007 0.000 1.038 269 I N 1.738 122.309 120.570 0.002 0.000 2.821 269 I HA -0.031 4.138 4.170 -0.001 0.000 0.294 269 I C -1.636 174.415 176.117 -0.110 0.000 1.210 269 I CA -1.045 60.241 61.300 -0.023 0.000 1.430 269 I CB -0.659 37.350 38.000 0.016 0.000 1.356 269 I HN 0.237 nan 8.210 nan 0.000 0.563 270 P HA 0.047 nan 4.420 nan 0.000 0.270 270 P C 0.295 177.353 177.300 -0.403 0.000 1.223 270 P CA -0.253 62.553 63.100 -0.491 0.000 0.785 270 P CB 0.542 31.508 31.700 -1.224 0.000 0.923 271 E N 0.514 120.558 120.200 -0.261 0.000 2.274 271 E HA -0.069 4.281 4.350 -0.001 0.000 0.194 271 E C -0.148 176.421 176.600 -0.051 0.000 0.996 271 E CA 0.335 56.674 56.400 -0.103 0.000 0.840 271 E CB -0.341 29.338 29.700 -0.035 0.000 0.772 271 E HN 0.410 nan 8.360 nan 0.000 0.491 272 F N 1.094 120.909 119.950 -0.224 0.000 3.027 272 F HA -0.241 4.285 4.527 -0.001 0.000 0.276 272 F C 0.733 176.515 175.800 -0.030 0.000 0.967 272 F CA 0.475 58.281 58.000 -0.323 0.000 0.929 272 F CB -2.462 36.191 39.000 -0.577 0.000 0.873 272 F HN -0.134 nan 8.300 nan 0.000 0.787 273 S N -0.362 115.439 115.700 0.167 0.000 2.576 273 S HA 0.303 4.772 4.470 -0.001 0.000 0.272 273 S C 1.564 176.274 174.600 0.182 0.000 1.352 273 S CA -0.781 57.504 58.200 0.142 0.000 1.021 273 S CB 1.371 64.632 63.200 0.103 0.000 0.887 273 S HN 0.356 nan 8.310 nan 0.000 0.542 274 R N 1.598 122.168 120.500 0.117 0.000 2.097 274 R HA -0.146 4.193 4.340 -0.001 0.000 0.236 274 R C 2.744 179.105 176.300 0.101 0.000 1.135 274 R CA 1.831 57.993 56.100 0.103 0.000 0.934 274 R CB -1.955 28.382 30.300 0.062 0.000 0.846 274 R HN 0.911 nan 8.270 nan 0.000 0.431 275 A N 0.297 123.160 122.820 0.073 0.000 1.915 275 A HA -0.230 4.089 4.320 -0.001 0.000 0.220 275 A C 2.338 179.947 177.584 0.041 0.000 1.198 275 A CA 2.648 54.712 52.037 0.045 0.000 0.647 275 A CB -1.007 18.011 19.000 0.030 0.000 0.825 275 A HN 0.431 nan 8.150 nan 0.000 0.456 276 T N -0.373 114.231 114.554 0.083 0.000 2.896 276 T HA 0.169 4.519 4.350 -0.001 0.000 0.263 276 T C 2.199 176.904 174.700 0.007 0.000 1.050 276 T CA 1.234 63.351 62.100 0.027 0.000 1.140 276 T CB -0.340 68.607 68.868 0.131 0.000 0.877 276 T HN 0.620 nan 8.240 nan 0.000 0.457 277 A N 1.779 124.748 122.820 0.248 0.000 1.898 277 A HA -0.106 4.213 4.320 -0.001 0.000 0.216 277 A C 2.181 179.825 177.584 0.101 0.000 1.181 277 A CA 1.422 53.643 52.037 0.307 0.000 0.620 277 A CB -0.490 18.747 19.000 0.396 0.000 0.819 277 A HN 0.530 nan 8.150 nan 0.000 0.442 278 E N -0.095 120.145 120.200 0.067 0.000 2.058 278 E HA -0.216 4.133 4.350 -0.001 0.000 0.194 278 E C 2.531 179.118 176.600 -0.021 0.000 0.997 278 E CA 1.794 58.207 56.400 0.022 0.000 0.801 278 E CB -0.310 29.402 29.700 0.019 0.000 0.746 278 E HN 0.651 nan 8.360 nan 0.000 0.450 279 K N 1.079 121.448 120.400 -0.051 0.000 1.987 279 K HA -0.172 4.148 4.320 -0.001 0.000 0.216 279 K C 2.235 178.760 176.600 -0.125 0.000 1.051 279 K CA 1.878 58.109 56.287 -0.095 0.000 0.942 279 K CB -1.448 30.972 32.500 -0.133 0.000 0.722 279 K HN 0.021 nan 8.250 nan 0.000 0.444 280 V N 1.906 121.703 119.914 -0.195 0.000 2.332 280 V HA -0.292 3.827 4.120 -0.001 0.000 0.248 280 V C 2.505 178.544 176.094 -0.092 0.000 1.055 280 V CA 2.317 64.490 62.300 -0.211 0.000 1.038 280 V CB -0.756 30.846 31.823 -0.369 0.000 0.651 280 V HN 0.793 nan 8.190 nan 0.000 0.450 281 N N -0.028 118.648 118.700 -0.040 0.000 2.120 281 N HA -0.203 4.537 4.740 -0.001 0.000 0.188 281 N C 1.977 177.474 175.510 -0.022 0.000 1.024 281 N CA 1.725 54.772 53.050 -0.004 0.000 0.852 281 N CB -0.196 38.306 38.487 0.024 0.000 1.003 281 N HN 0.378 nan 8.380 nan 0.000 0.424 282 Q N 0.078 119.857 119.800 -0.035 0.000 2.112 282 Q HA -0.140 4.199 4.340 -0.001 0.000 0.206 282 Q C 1.439 177.412 176.000 -0.044 0.000 0.987 282 Q CA 1.913 57.693 55.803 -0.038 0.000 0.858 282 Q CB -0.655 28.058 28.738 -0.042 0.000 0.905 282 Q HN 0.662 nan 8.270 nan 0.000 0.420 283 D N -0.617 119.751 120.400 -0.053 0.000 2.117 283 D HA -0.076 4.564 4.640 -0.001 0.000 0.198 283 D C 1.897 178.170 176.300 -0.044 0.000 0.982 283 D CA 1.117 55.085 54.000 -0.053 0.000 0.828 283 D CB -0.234 40.526 40.800 -0.065 0.000 0.967 283 D HN 0.292 nan 8.370 nan 0.000 0.464 284 M N 0.572 120.152 119.600 -0.035 0.000 2.108 284 M HA -0.135 4.345 4.480 -0.001 0.000 0.261 284 M C 2.493 178.776 176.300 -0.028 0.000 1.066 284 M CA 0.792 56.080 55.300 -0.021 0.000 1.107 284 M CB -1.145 31.455 32.600 0.001 0.000 1.356 284 M HN 0.135 nan 8.290 nan 0.000 0.406 285 C N -0.032 119.248 119.300 -0.033 0.000 2.435 285 C HA -0.107 4.352 4.460 -0.001 0.000 0.279 285 C C 2.839 177.789 174.990 -0.066 0.000 1.321 285 C CA 0.605 59.595 59.018 -0.048 0.000 1.752 285 C CB -0.946 26.767 27.740 -0.046 0.000 1.959 285 C HN 0.555 nan 8.230 nan 0.000 0.500 286 M N 0.320 119.885 119.600 -0.058 0.000 2.279 286 M HA -0.136 4.343 4.480 -0.001 0.000 0.264 286 M C 2.333 178.595 176.300 -0.064 0.000 1.062 286 M CA 1.477 56.740 55.300 -0.062 0.000 1.099 286 M CB -0.279 32.289 32.600 -0.052 0.000 1.394 286 M HN 0.306 nan 8.290 nan 0.000 0.426 287 K N -0.478 119.887 120.400 -0.059 0.000 2.121 287 K HA 0.142 4.461 4.320 -0.001 0.000 0.203 287 K C 0.654 177.217 176.600 -0.062 0.000 1.041 287 K CA 0.533 56.783 56.287 -0.063 0.000 0.969 287 K CB 0.266 32.732 32.500 -0.058 0.000 0.799 287 K HN 0.124 nan 8.250 nan 0.000 0.456 288 V N 2.959 122.844 119.914 -0.048 0.000 2.340 288 V HA 0.338 4.458 4.120 -0.001 0.000 0.277 288 V C -2.885 173.185 176.094 -0.041 0.000 1.017 288 V CA -2.427 59.858 62.300 -0.026 0.000 0.820 288 V CB 0.997 32.819 31.823 -0.001 0.000 1.028 288 V HN 0.181 nan 8.190 nan 0.000 0.436 289 P HA 0.077 nan 4.420 nan 0.000 0.265 289 P C 0.252 177.523 177.300 -0.048 0.000 1.193 289 P CA 0.049 63.054 63.100 -0.158 0.000 0.765 289 P CB 0.543 31.983 31.700 -0.434 0.000 0.823 290 D N 0.625 121.009 120.400 -0.027 0.000 2.324 290 D HA -0.051 4.589 4.640 -0.001 0.000 0.235 290 D C -0.291 176.028 176.300 0.031 0.000 1.095 290 D CA -0.126 53.883 54.000 0.014 0.000 0.871 290 D CB -1.021 39.785 40.800 0.011 0.000 0.906 290 D HN 0.372 nan 8.370 nan 0.000 0.522 291 D N -0.700 119.726 120.400 0.042 0.000 2.382 291 D HA 0.063 4.703 4.640 -0.001 0.000 0.240 291 D C -1.618 174.738 176.300 0.092 0.000 1.146 291 D CA -1.399 52.645 54.000 0.074 0.000 0.897 291 D CB 0.645 41.512 40.800 0.111 0.000 1.197 291 D HN -0.198 nan 8.370 nan 0.000 0.432 292 P HA -0.204 nan 4.420 nan 0.000 0.216 292 P C 1.112 178.442 177.300 0.049 0.000 1.150 292 P CA 1.120 64.250 63.100 0.050 0.000 0.843 292 P CB 0.021 31.740 31.700 0.033 0.000 0.787 293 E N -1.774 118.456 120.200 0.051 0.000 2.072 293 E HA -0.204 4.145 4.350 -0.001 0.000 0.191 293 E C 1.974 178.533 176.600 -0.068 0.000 0.985 293 E CA 1.413 57.799 56.400 -0.023 0.000 0.801 293 E CB -1.547 28.114 29.700 -0.065 0.000 0.750 293 E HN 0.566 nan 8.360 nan 0.000 0.452 294 H N 0.181 119.253 119.070 0.003 0.000 2.333 294 H HA 0.174 4.729 4.556 -0.001 0.000 0.302 294 H C 2.272 177.604 175.328 0.006 0.000 1.075 294 H CA 1.410 57.457 56.048 -0.002 0.000 1.348 294 H CB -0.285 29.471 29.762 -0.010 0.000 1.393 294 H HN 0.096 nan 8.280 nan 0.000 0.509 295 L N -0.060 121.242 121.223 0.131 0.000 2.042 295 L HA -0.230 4.110 4.340 -0.001 0.000 0.210 295 L C 2.666 179.574 176.870 0.064 0.000 1.076 295 L CA 1.039 55.929 54.840 0.083 0.000 0.749 295 L CB -0.536 41.563 42.059 0.067 0.000 0.893 295 L HN 0.362 nan 8.230 nan 0.000 0.432 296 A N -0.093 122.754 122.820 0.045 0.000 1.898 296 A HA -0.136 4.183 4.320 -0.001 0.000 0.216 296 A C 2.538 180.142 177.584 0.032 0.000 1.181 296 A CA 1.648 53.703 52.037 0.030 0.000 0.620 296 A CB -0.672 18.336 19.000 0.013 0.000 0.819 296 A HN 0.398 nan 8.150 nan 0.000 0.442 297 A N -0.416 122.413 122.820 0.015 0.000 1.933 297 A HA -0.136 4.184 4.320 -0.001 0.000 0.218 297 A C 2.189 179.823 177.584 0.083 0.000 1.175 297 A CA 2.066 54.114 52.037 0.019 0.000 0.628 297 A CB -0.404 18.569 19.000 -0.045 0.000 0.814 297 A HN 0.428 nan 8.150 nan 0.000 0.444 298 R N 0.033 120.585 120.500 0.086 0.000 2.092 298 R HA 0.005 4.345 4.340 -0.001 0.000 0.231 298 R C 2.206 178.639 176.300 0.221 0.000 1.119 298 R CA 1.633 57.818 56.100 0.142 0.000 0.970 298 R CB -0.465 29.883 30.300 0.081 0.000 0.864 298 R HN 0.567 nan 8.270 nan 0.000 0.440 299 R N -0.267 120.310 120.500 0.129 0.000 2.092 299 R HA -0.140 4.200 4.340 -0.001 0.000 0.231 299 R C 2.305 178.634 176.300 0.047 0.000 1.119 299 R CA 1.665 57.818 56.100 0.089 0.000 0.970 299 R CB -0.345 29.989 30.300 0.056 0.000 0.864 299 R HN 0.427 nan 8.270 nan 0.000 0.440 300 Q N 0.169 120.003 119.800 0.057 0.000 2.061 300 Q HA -0.242 4.097 4.340 -0.001 0.000 0.204 300 Q C 1.887 177.899 176.000 0.020 0.000 0.984 300 Q CA 1.916 57.731 55.803 0.020 0.000 0.846 300 Q CB -0.260 28.501 28.738 0.038 0.000 0.902 300 Q HN 0.475 nan 8.270 nan 0.000 0.421 301 W N 1.499 122.759 121.300 -0.066 0.000 2.335 301 W HA -0.214 4.445 4.660 -0.001 0.000 0.311 301 W C 2.406 178.870 176.519 -0.092 0.000 1.213 301 W CA 2.086 59.392 57.345 -0.065 0.000 1.274 301 W CB -0.318 29.118 29.460 -0.039 0.000 1.148 301 W HN 0.096 nan 8.180 nan 0.000 0.498 302 R N 0.420 120.851 120.500 -0.114 0.000 2.096 302 R HA -0.221 4.119 4.340 -0.001 0.000 0.240 302 R C 1.718 177.734 176.300 -0.473 0.000 1.139 302 R CA 2.419 58.305 56.100 -0.357 0.000 0.952 302 R CB -0.834 29.449 30.300 -0.029 0.000 0.854 302 R HN 0.135 nan 8.270 nan 0.000 0.436 303 D N 0.062 120.199 120.400 -0.438 0.000 2.117 303 D HA -0.176 4.464 4.640 -0.001 0.000 0.197 303 D C 1.797 177.639 176.300 -0.764 0.000 0.987 303 D CA 1.420 54.943 54.000 -0.795 0.000 0.829 303 D CB -0.272 40.062 40.800 -0.776 0.000 0.961 303 D HN 0.358 nan 8.370 nan 0.000 0.460 304 E N 0.422 120.327 120.200 -0.491 0.000 2.077 304 E HA -0.142 4.208 4.350 -0.001 0.000 0.193 304 E C 1.942 178.316 176.600 -0.375 0.000 0.989 304 E CA 1.178 57.367 56.400 -0.352 0.000 0.800 304 E CB -0.525 29.022 29.700 -0.254 0.000 0.746 304 E HN 0.212 nan 8.360 nan 0.000 0.452 305 C N 0.170 119.143 119.300 -0.546 0.000 2.413 305 C HA -0.076 4.383 4.460 -0.001 0.000 0.276 305 C C 2.683 177.476 174.990 -0.327 0.000 1.236 305 C CA 0.852 59.574 59.018 -0.493 0.000 1.735 305 C CB -1.180 26.105 27.740 -0.758 0.000 2.031 305 C HN 0.472 nan 8.230 nan 0.000 0.474 306 L N -0.015 120.999 121.223 -0.348 0.000 2.093 306 L HA -0.198 4.142 4.340 -0.001 0.000 0.208 306 L C 2.728 179.529 176.870 -0.114 0.000 1.085 306 L CA 1.402 56.110 54.840 -0.220 0.000 0.755 306 L CB -0.614 41.317 42.059 -0.213 0.000 0.904 306 L HN 0.446 nan 8.230 nan 0.000 0.435 307 M N -0.193 119.332 119.600 -0.125 0.000 2.117 307 M HA -0.231 4.249 4.480 -0.001 0.000 0.262 307 M C 2.450 178.736 176.300 -0.023 0.000 1.065 307 M CA 1.804 57.121 55.300 0.028 0.000 1.114 307 M CB -0.102 32.537 32.600 0.065 0.000 1.361 307 M HN 0.133 nan 8.290 nan 0.000 0.408 308 R N -0.075 120.380 120.500 -0.074 0.000 2.092 308 R HA -0.144 4.196 4.340 -0.001 0.000 0.231 308 R C 2.128 178.403 176.300 -0.043 0.000 1.119 308 R CA 1.234 57.302 56.100 -0.054 0.000 0.970 308 R CB -0.565 29.692 30.300 -0.073 0.000 0.864 308 R HN 0.327 nan 8.270 nan 0.000 0.440 309 L N 0.778 121.958 121.223 -0.072 0.000 2.046 309 L HA -0.080 4.259 4.340 -0.001 0.000 0.208 309 L C 2.198 179.036 176.870 -0.052 0.000 1.077 309 L CA 1.891 56.689 54.840 -0.070 0.000 0.747 309 L CB -0.623 41.359 42.059 -0.129 0.000 0.896 309 L HN 0.127 nan 8.230 nan 0.000 0.432 310 A N -0.872 121.920 122.820 -0.045 0.000 1.902 310 A HA -0.207 4.113 4.320 -0.001 0.000 0.217 310 A C 2.411 179.987 177.584 -0.012 0.000 1.181 310 A CA 1.984 54.001 52.037 -0.033 0.000 0.623 310 A CB -0.614 18.370 19.000 -0.026 0.000 0.818 310 A HN 0.381 nan 8.150 nan 0.000 0.443 311 K N -0.883 119.514 120.400 -0.005 0.000 2.026 311 K HA -0.074 4.246 4.320 -0.001 0.000 0.208 311 K C 2.081 178.695 176.600 0.023 0.000 1.048 311 K CA 1.218 57.508 56.287 0.005 0.000 0.929 311 K CB -1.262 31.241 32.500 0.004 0.000 0.713 311 K HN 0.521 nan 8.250 nan 0.000 0.439 312 L N 1.559 122.803 121.223 0.035 0.000 1.990 312 L HA -0.175 4.164 4.340 -0.001 0.000 0.213 312 L C 2.054 178.990 176.870 0.110 0.000 1.072 312 L CA 1.992 56.878 54.840 0.077 0.000 0.755 312 L CB -0.523 41.602 42.059 0.110 0.000 0.889 312 L HN 0.173 nan 8.230 nan 0.000 0.432 313 K N -0.719 119.742 120.400 0.102 0.000 2.209 313 K HA -0.105 4.214 4.320 -0.001 0.000 0.204 313 K C 2.073 178.719 176.600 0.076 0.000 1.048 313 K CA 1.363 57.724 56.287 0.123 0.000 0.940 313 K CB -0.291 32.232 32.500 0.038 0.000 0.729 313 K HN 0.609 nan 8.250 nan 0.000 0.451 314 S N 0.507 116.231 115.700 0.040 0.000 2.515 314 S HA -0.109 4.360 4.470 -0.001 0.000 0.231 314 S C 1.690 176.307 174.600 0.028 0.000 0.987 314 S CA 0.725 58.939 58.200 0.024 0.000 0.936 314 S CB 0.024 63.228 63.200 0.006 0.000 0.766 314 S HN 0.297 nan 8.310 nan 0.000 0.528 315 Q N 0.602 120.426 119.800 0.040 0.000 2.391 315 Q HA 0.242 4.582 4.340 -0.001 0.000 0.211 315 Q C 0.931 176.949 176.000 0.030 0.000 0.908 315 Q CA 0.430 56.252 55.803 0.031 0.000 0.920 315 Q CB 0.687 29.443 28.738 0.029 0.000 1.056 315 Q HN 0.700 nan 8.270 nan 0.000 0.523 316 V N 0.000 119.942 119.914 0.047 0.000 2.409 316 V HA 0.000 4.119 4.120 -0.001 0.000 0.244 316 V CA 0.000 62.318 62.300 0.029 0.000 1.235 316 V CB 0.000 31.841 31.823 0.030 0.000 1.184 316 V HN 0.000 nan 8.190 nan 0.000 0.556