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 1gfs_1_A DATA FIRST_RESID 3 DATA SEQUENCE KQRVFIAGHR GMVGSAIRRQ LEQRGDVELV LRTRDELNLL DSRAVHDFFA DATA SEQUENCE SERIDQVYLA AAKVGGIVAN NTYPADFIYQ NMMIESNIIH AAHQNDVNKL DATA SEQUENCE LFLGSSCIYP KLAKQPMAES ELLQGTLEPT NEPYAIAKIA GIKLCESYNR DATA SEQUENCE QYGRDYRSVM PTNLYGPHDN FHPSNSHVIP ALLRRFHEAT AQNAPDVVVW DATA SEQUENCE GSGTPMREFL HVDDMAAASI HVMELAHEVW LENTQPMLSH INVGTGVDCT DATA SEQUENCE IRELAQTIAK VVGYKGRVVF DASKPDGTPR KLLDVTRLHQ LGWYHEISLE DATA SEQUENCE AGLASTYQWF LENQDRF 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.607 176.600 0.012 0.000 0.988 3 K CA 0.000 56.293 56.287 0.009 0.000 0.838 3 K CB 0.000 32.504 32.500 0.007 0.000 1.064 4 Q N 3.116 122.928 119.800 0.020 0.000 2.247 4 Q HA 0.052 4.393 4.340 0.001 0.000 0.288 4 Q C -0.725 175.296 176.000 0.034 0.000 1.079 4 Q CA 0.925 56.745 55.803 0.028 0.000 0.932 4 Q CB 0.516 29.278 28.738 0.040 0.000 1.133 4 Q HN 0.316 nan 8.270 nan 0.000 0.377 5 R N 2.273 122.792 120.500 0.031 0.000 2.196 5 R HA 0.366 4.707 4.340 0.001 0.000 0.340 5 R C -0.975 175.371 176.300 0.076 0.000 1.043 5 R CA -0.439 55.682 56.100 0.034 0.000 0.883 5 R CB 0.826 31.127 30.300 0.002 0.000 1.078 5 R HN 0.310 nan 8.270 nan 0.000 0.462 6 V N 4.937 124.915 119.914 0.106 0.000 2.398 6 V HA 0.295 4.416 4.120 0.001 0.000 0.286 6 V C -0.556 175.682 176.094 0.239 0.000 1.026 6 V CA -0.744 61.662 62.300 0.176 0.000 0.868 6 V CB 1.280 33.216 31.823 0.188 0.000 0.982 6 V HN 0.486 nan 8.190 nan 0.000 0.443 7 F N 6.577 126.592 119.950 0.108 0.000 2.404 7 F HA 0.649 5.177 4.527 0.003 0.000 0.354 7 F C -0.283 175.594 175.800 0.129 0.000 1.122 7 F CA -1.512 56.546 58.000 0.096 0.000 1.080 7 F CB 0.907 39.974 39.000 0.112 0.000 1.131 7 F HN 0.344 nan 8.300 nan 0.000 0.471 8 I N 6.834 127.221 120.570 -0.304 0.000 2.359 8 I HA 0.396 4.567 4.170 0.001 0.000 0.284 8 I C 0.042 175.719 176.117 -0.734 0.000 1.018 8 I CA -0.785 60.288 61.300 -0.379 0.000 1.173 8 I CB 1.082 38.984 38.000 -0.164 0.000 1.326 8 I HN 0.768 nan 8.210 nan 0.000 0.462 9 A N 4.576 126.824 122.820 -0.953 0.000 2.450 9 A HA 0.542 4.863 4.320 0.001 0.000 0.255 9 A C 1.133 178.566 177.584 -0.251 0.000 1.096 9 A CA 0.408 52.017 52.037 -0.714 0.000 0.778 9 A CB 0.064 18.786 19.000 -0.462 0.000 1.031 9 A HN 1.165 nan 8.150 nan 0.000 0.494 10 G N 2.357 111.090 108.800 -0.112 0.000 2.298 10 G HA2 -0.262 3.699 3.960 0.001 0.000 0.287 10 G HA3 -0.262 3.699 3.960 0.001 0.000 0.287 10 G C 0.249 175.073 174.900 -0.126 0.000 1.075 10 G CA 1.028 46.066 45.100 -0.103 0.000 0.960 10 G HN 1.910 nan 8.290 nan 0.000 0.502 11 H N -1.913 117.073 119.070 -0.139 0.000 2.546 11 H HA 0.224 4.781 4.556 0.001 0.000 0.277 11 H C 2.329 177.585 175.328 -0.121 0.000 1.004 11 H CA 0.980 56.948 56.048 -0.133 0.000 1.231 11 H CB 0.180 29.873 29.762 -0.114 0.000 1.382 11 H HN 0.349 nan 8.280 nan 0.000 0.580 12 R N 1.168 121.324 120.500 -0.573 0.000 2.254 12 R HA 0.175 4.516 4.340 0.001 0.000 0.195 12 R C 1.137 177.309 176.300 -0.213 0.000 0.957 12 R CA 0.605 56.471 56.100 -0.391 0.000 1.024 12 R CB 0.015 30.094 30.300 -0.369 0.000 0.952 12 R HN 0.440 nan 8.270 nan 0.000 0.484 13 G N 0.541 109.240 108.800 -0.170 0.000 2.683 13 G HA2 0.002 3.963 3.960 0.001 0.000 0.260 13 G HA3 0.002 3.963 3.960 0.001 0.000 0.260 13 G C 0.917 175.762 174.900 -0.093 0.000 1.238 13 G CA -0.419 44.626 45.100 -0.092 0.000 0.934 13 G HN 0.085 nan 8.290 nan 0.000 0.534 14 M N -0.027 119.545 119.600 -0.047 0.000 2.065 14 M HA -0.148 4.332 4.480 0.001 0.000 0.259 14 M C 2.465 178.707 176.300 -0.098 0.000 1.069 14 M CA 2.552 57.818 55.300 -0.055 0.000 1.110 14 M CB -0.287 32.282 32.600 -0.052 0.000 1.328 14 M HN 0.380 nan 8.290 nan 0.000 0.405 15 V N -1.907 117.950 119.914 -0.094 0.000 2.379 15 V HA 0.047 4.168 4.120 0.001 0.000 0.245 15 V C 2.378 178.406 176.094 -0.111 0.000 1.044 15 V CA 1.694 63.934 62.300 -0.101 0.000 1.036 15 V CB -2.402 29.366 31.823 -0.092 0.000 0.664 15 V HN 0.586 nan 8.190 nan 0.000 0.453 16 G N 1.401 110.135 108.800 -0.111 0.000 2.446 16 G HA2 -0.314 3.647 3.960 0.001 0.000 0.217 16 G HA3 -0.314 3.647 3.960 0.001 0.000 0.217 16 G C 1.885 176.712 174.900 -0.120 0.000 1.168 16 G CA 1.935 46.967 45.100 -0.115 0.000 0.771 16 G HN 0.794 nan 8.290 nan 0.000 0.551 17 S N 1.135 116.747 115.700 -0.146 0.000 2.399 17 S HA 0.162 4.633 4.470 0.001 0.000 0.231 17 S C 2.562 177.080 174.600 -0.136 0.000 1.022 17 S CA 1.498 59.595 58.200 -0.171 0.000 0.983 17 S CB -0.392 62.607 63.200 -0.336 0.000 0.803 17 S HN 0.623 nan 8.310 nan 0.000 0.480 18 A N 1.834 124.581 122.820 -0.122 0.000 1.930 18 A HA 0.172 4.493 4.320 0.001 0.000 0.217 18 A C 2.211 179.739 177.584 -0.094 0.000 1.175 18 A CA 1.257 53.244 52.037 -0.083 0.000 0.627 18 A CB -0.726 18.230 19.000 -0.073 0.000 0.815 18 A HN 0.579 nan 8.150 nan 0.000 0.443 19 I N -1.046 119.438 120.570 -0.143 0.000 2.252 19 I HA -0.204 3.966 4.170 0.001 0.000 0.245 19 I C 2.736 178.727 176.117 -0.208 0.000 1.102 19 I CA 1.182 62.346 61.300 -0.226 0.000 1.385 19 I CB -0.308 37.471 38.000 -0.368 0.000 1.064 19 I HN 0.324 nan 8.210 nan 0.000 0.414 20 R N 1.594 122.000 120.500 -0.155 0.000 2.073 20 R HA -0.163 4.178 4.340 0.001 0.000 0.234 20 R C 2.332 178.590 176.300 -0.069 0.000 1.134 20 R CA 1.626 57.663 56.100 -0.105 0.000 0.952 20 R CB -0.346 29.923 30.300 -0.052 0.000 0.850 20 R HN 0.286 nan 8.270 nan 0.000 0.433 21 R N 0.168 120.636 120.500 -0.053 0.000 2.103 21 R HA -0.166 4.175 4.340 0.001 0.000 0.242 21 R C 2.481 178.772 176.300 -0.015 0.000 1.142 21 R CA 2.063 58.151 56.100 -0.019 0.000 0.960 21 R CB -0.172 30.127 30.300 -0.001 0.000 0.858 21 R HN 0.434 nan 8.270 nan 0.000 0.439 22 Q N -0.171 119.610 119.800 -0.032 0.000 2.245 22 Q HA 0.011 4.352 4.340 0.001 0.000 0.201 22 Q C 1.957 177.942 176.000 -0.025 0.000 0.955 22 Q CA 0.688 56.481 55.803 -0.018 0.000 0.870 22 Q CB 0.298 29.029 28.738 -0.012 0.000 0.945 22 Q HN 0.356 nan 8.270 nan 0.000 0.461 23 L N -0.221 120.967 121.223 -0.058 0.000 2.270 23 L HA -0.044 4.297 4.340 0.001 0.000 0.210 23 L C 1.977 178.833 176.870 -0.022 0.000 1.104 23 L CA 0.565 55.376 54.840 -0.048 0.000 0.804 23 L CB -0.059 41.944 42.059 -0.094 0.000 0.937 23 L HN 0.215 nan 8.230 nan 0.000 0.450 24 E N 0.479 120.666 120.200 -0.022 0.000 2.204 24 E HA -0.193 4.157 4.350 0.001 0.000 0.194 24 E C 1.067 177.668 176.600 0.003 0.000 0.989 24 E CA 0.644 57.039 56.400 -0.008 0.000 0.824 24 E CB 0.214 29.910 29.700 -0.006 0.000 0.756 24 E HN 0.493 nan 8.360 nan 0.000 0.477 25 Q N 0.889 120.692 119.800 0.006 0.000 2.414 25 Q HA 0.086 4.427 4.340 0.001 0.000 0.286 25 Q C -0.842 175.169 176.000 0.018 0.000 0.941 25 Q CA 0.104 55.916 55.803 0.015 0.000 0.951 25 Q CB -0.140 28.609 28.738 0.019 0.000 1.188 25 Q HN 0.117 nan 8.270 nan 0.000 0.418 26 R N -2.849 117.660 120.500 0.015 0.000 2.764 26 R HA 0.259 4.600 4.340 0.001 0.000 0.250 26 R C 0.017 176.327 176.300 0.016 0.000 1.122 26 R CA -0.690 55.422 56.100 0.019 0.000 1.022 26 R CB -0.051 30.264 30.300 0.025 0.000 1.266 26 R HN 0.109 nan 8.270 nan 0.000 0.454 27 G N 1.134 109.944 108.800 0.017 0.000 2.920 27 G HA2 -0.139 3.822 3.960 0.001 0.000 0.208 27 G HA3 -0.139 3.822 3.960 0.001 0.000 0.208 27 G C 0.544 175.454 174.900 0.016 0.000 1.159 27 G CA 0.491 45.599 45.100 0.014 0.000 0.784 27 G HN 0.807 nan 8.290 nan 0.000 0.535 28 D N 0.150 120.562 120.400 0.020 0.000 2.328 28 D HA 0.043 4.684 4.640 0.001 0.000 0.226 28 D C 0.283 176.598 176.300 0.025 0.000 1.066 28 D CA -0.039 53.974 54.000 0.022 0.000 0.861 28 D CB 0.301 41.116 40.800 0.025 0.000 0.912 28 D HN 0.094 nan 8.370 nan 0.000 0.521 29 V N 0.263 120.191 119.914 0.024 0.000 2.760 29 V HA 0.306 4.427 4.120 0.001 0.000 0.309 29 V C -0.633 175.473 176.094 0.020 0.000 1.077 29 V CA -0.961 61.356 62.300 0.029 0.000 0.910 29 V CB 2.560 34.403 31.823 0.034 0.000 1.008 29 V HN 0.029 nan 8.190 nan 0.000 0.424 30 E N 4.069 124.283 120.200 0.022 0.000 2.155 30 E HA 0.529 4.880 4.350 0.001 0.000 0.264 30 E C -1.428 175.185 176.600 0.022 0.000 0.886 30 E CA -0.608 55.801 56.400 0.014 0.000 0.752 30 E CB 1.526 31.230 29.700 0.007 0.000 1.133 30 E HN 0.601 nan 8.360 nan 0.000 0.414 31 L N 3.915 125.147 121.223 0.013 0.000 2.305 31 L HA 0.336 4.676 4.340 0.001 0.000 0.281 31 L C -0.374 176.510 176.870 0.023 0.000 1.085 31 L CA -0.765 54.086 54.840 0.019 0.000 0.813 31 L CB 1.294 43.344 42.059 -0.014 0.000 1.157 31 L HN 0.291 nan 8.230 nan 0.000 0.436 32 V N 5.670 125.632 119.914 0.080 0.000 2.357 32 V HA 0.456 4.577 4.120 0.001 0.000 0.284 32 V C 0.030 176.226 176.094 0.171 0.000 1.018 32 V CA -0.337 62.025 62.300 0.103 0.000 0.841 32 V CB 1.449 33.340 31.823 0.113 0.000 0.991 32 V HN 0.514 nan 8.190 nan 0.000 0.437 33 L N 5.165 126.395 121.223 0.010 0.000 2.381 33 L HA 0.793 5.134 4.340 0.001 0.000 0.268 33 L C -0.447 176.359 176.870 -0.106 0.000 0.997 33 L CA -0.879 53.859 54.840 -0.168 0.000 0.818 33 L CB 2.485 44.162 42.059 -0.636 0.000 1.310 33 L HN 0.434 nan 8.230 nan 0.000 0.416 34 R N 0.477 120.969 120.500 -0.013 0.000 2.621 34 R HA 0.525 4.866 4.340 0.001 0.000 0.284 34 R C -0.563 175.849 176.300 0.187 0.000 0.998 34 R CA -0.624 55.489 56.100 0.020 0.000 0.895 34 R CB 2.121 32.322 30.300 -0.167 0.000 1.195 34 R HN 0.767 nan 8.270 nan 0.000 0.450 35 T N -1.132 113.514 114.554 0.153 0.000 2.874 35 T HA 0.354 4.705 4.350 0.001 0.000 0.281 35 T C 1.491 176.215 174.700 0.040 0.000 0.994 35 T CA 0.019 62.197 62.100 0.130 0.000 1.015 35 T CB 1.211 70.126 68.868 0.079 0.000 1.028 35 T HN 0.632 nan 8.240 nan 0.000 0.523 36 R N 0.075 120.578 120.500 0.006 0.000 2.159 36 R HA 0.022 4.363 4.340 0.001 0.000 0.237 36 R C 2.292 178.589 176.300 -0.006 0.000 1.131 36 R CA 2.612 58.707 56.100 -0.008 0.000 0.982 36 R CB -2.207 28.079 30.300 -0.022 0.000 0.868 36 R HN 0.992 nan 8.270 nan 0.000 0.453 37 D N 0.470 120.869 120.400 -0.001 0.000 2.162 37 D HA -0.086 4.554 4.640 0.001 0.000 0.203 37 D C 1.954 178.253 176.300 -0.000 0.000 0.967 37 D CA 0.963 54.963 54.000 0.000 0.000 0.840 37 D CB -0.148 40.654 40.800 0.003 0.000 0.972 37 D HN 0.776 nan 8.370 nan 0.000 0.482 38 E N -1.667 118.534 120.200 0.000 0.000 2.112 38 E HA 0.173 4.524 4.350 0.001 0.000 0.190 38 E C 0.063 176.643 176.600 -0.033 0.000 0.979 38 E CA 0.243 56.638 56.400 -0.009 0.000 0.814 38 E CB 0.422 30.119 29.700 -0.005 0.000 0.762 38 E HN 0.447 nan 8.360 nan 0.000 0.460 39 L N 1.353 122.545 121.223 -0.051 0.000 2.491 39 L HA 0.314 4.655 4.340 0.001 0.000 0.267 39 L C -1.365 175.478 176.870 -0.045 0.000 0.971 39 L CA -0.724 54.064 54.840 -0.087 0.000 0.857 39 L CB 1.627 43.541 42.059 -0.241 0.000 1.226 39 L HN -0.229 nan 8.230 nan 0.000 0.408 40 N N 4.725 123.415 118.700 -0.016 0.000 2.402 40 N HA 0.195 4.935 4.740 0.001 0.000 0.252 40 N C 0.840 176.360 175.510 0.018 0.000 1.118 40 N CA 0.022 53.075 53.050 0.006 0.000 0.945 40 N CB 0.550 39.048 38.487 0.019 0.000 1.147 40 N HN 0.801 nan 8.380 nan 0.000 0.495 41 L N 2.986 124.220 121.223 0.017 0.000 2.265 41 L HA -0.112 4.229 4.340 0.001 0.000 0.215 41 L C 1.588 178.481 176.870 0.039 0.000 1.117 41 L CA 0.760 55.623 54.840 0.037 0.000 0.782 41 L CB -0.141 41.940 42.059 0.036 0.000 0.914 41 L HN 0.592 nan 8.230 nan 0.000 0.441 42 L N -1.023 120.219 121.223 0.032 0.000 2.478 42 L HA -0.006 4.335 4.340 0.001 0.000 0.223 42 L C 0.591 177.497 176.870 0.059 0.000 1.140 42 L CA 0.162 55.021 54.840 0.031 0.000 0.842 42 L CB -0.259 41.834 42.059 0.056 0.000 0.953 42 L HN 0.128 nan 8.230 nan 0.000 0.452 43 D N -0.359 120.082 120.400 0.069 0.000 2.380 43 D HA 0.096 4.737 4.640 0.001 0.000 0.230 43 D C 1.037 177.409 176.300 0.120 0.000 1.154 43 D CA 0.080 54.130 54.000 0.084 0.000 0.859 43 D CB 1.460 42.302 40.800 0.070 0.000 1.045 43 D HN -0.099 nan 8.370 nan 0.000 0.495 44 S N 3.378 119.157 115.700 0.132 0.000 2.359 44 S HA -0.264 4.207 4.470 0.001 0.000 0.223 44 S C 2.372 177.139 174.600 0.278 0.000 1.039 44 S CA 1.899 60.227 58.200 0.215 0.000 1.042 44 S CB -0.322 62.957 63.200 0.132 0.000 0.915 44 S HN 0.712 nan 8.310 nan 0.000 0.439 45 R N 1.254 121.840 120.500 0.142 0.000 2.091 45 R HA 0.136 4.477 4.340 0.001 0.000 0.238 45 R C 2.525 178.923 176.300 0.164 0.000 1.136 45 R CA 1.959 58.131 56.100 0.121 0.000 0.959 45 R CB -1.701 28.636 30.300 0.062 0.000 0.856 45 R HN 0.530 nan 8.270 nan 0.000 0.437 46 A N 0.395 123.297 122.820 0.136 0.000 1.877 46 A HA -0.011 4.310 4.320 0.001 0.000 0.216 46 A C 2.604 180.287 177.584 0.166 0.000 1.186 46 A CA 1.820 53.929 52.037 0.119 0.000 0.620 46 A CB -0.525 18.520 19.000 0.075 0.000 0.822 46 A HN 0.380 nan 8.150 nan 0.000 0.443 47 V N -0.569 119.466 119.914 0.200 0.000 2.358 47 V HA -0.267 3.854 4.120 0.001 0.000 0.246 47 V C 2.364 178.663 176.094 0.342 0.000 1.047 47 V CA 2.430 64.881 62.300 0.251 0.000 1.035 47 V CB -1.175 30.785 31.823 0.229 0.000 0.658 47 V HN 0.702 nan 8.190 nan 0.000 0.452 48 H N 0.002 119.207 119.070 0.225 0.000 2.357 48 H HA -0.115 4.442 4.556 0.001 0.000 0.301 48 H C 2.204 177.624 175.328 0.154 0.000 1.082 48 H CA 1.712 57.870 56.048 0.182 0.000 1.342 48 H CB -0.267 29.553 29.762 0.098 0.000 1.389 48 H HN 0.376 nan 8.280 nan 0.000 0.511 49 D N -0.191 120.351 120.400 0.237 0.000 2.123 49 D HA -0.169 4.472 4.640 0.001 0.000 0.196 49 D C 1.946 178.299 176.300 0.088 0.000 0.992 49 D CA 0.813 54.893 54.000 0.133 0.000 0.833 49 D CB -0.494 40.370 40.800 0.107 0.000 0.954 49 D HN 0.293 nan 8.370 nan 0.000 0.455 50 F N 0.228 120.151 119.950 -0.044 0.000 2.102 50 F HA -0.164 4.363 4.527 -0.000 0.000 0.298 50 F C 1.947 177.587 175.800 -0.266 0.000 1.105 50 F CA 1.220 59.099 58.000 -0.203 0.000 1.239 50 F CB -0.466 38.334 39.000 -0.333 0.000 0.991 50 F HN -0.147 nan 8.300 nan 0.000 0.474 51 F N 0.429 120.208 119.950 -0.286 0.000 2.293 51 F HA -0.015 4.513 4.527 0.001 0.000 0.300 51 F C 2.478 178.095 175.800 -0.306 0.000 1.086 51 F CA 1.075 58.844 58.000 -0.385 0.000 1.375 51 F CB -1.017 37.863 39.000 -0.200 0.000 1.045 51 F HN 0.110 nan 8.300 nan 0.000 0.516 52 A N -0.952 121.847 122.820 -0.036 0.000 1.898 52 A HA -0.095 4.226 4.320 0.001 0.000 0.214 52 A C 2.335 179.848 177.584 -0.119 0.000 1.183 52 A CA 1.769 53.776 52.037 -0.050 0.000 0.622 52 A CB -0.860 18.139 19.000 -0.000 0.000 0.824 52 A HN 0.272 nan 8.150 nan 0.000 0.444 53 S N -0.018 115.578 115.700 -0.173 0.000 2.371 53 S HA 0.002 4.472 4.470 0.001 0.000 0.224 53 S C 0.773 175.216 174.600 -0.261 0.000 1.029 53 S CA 0.498 58.588 58.200 -0.184 0.000 0.978 53 S CB -0.141 62.965 63.200 -0.156 0.000 0.833 53 S HN 0.566 nan 8.310 nan 0.000 0.466 54 E N 1.015 120.938 120.200 -0.461 0.000 2.314 54 E HA 0.518 4.869 4.350 0.001 0.000 0.262 54 E C 0.264 176.657 176.600 -0.345 0.000 1.093 54 E CA -0.211 55.900 56.400 -0.482 0.000 0.908 54 E CB 0.458 29.639 29.700 -0.865 0.000 1.091 54 E HN 0.205 nan 8.360 nan 0.000 0.425 55 R N 2.113 122.468 120.500 -0.241 0.000 2.575 55 R HA 0.291 4.632 4.340 0.001 0.000 0.281 55 R C 0.005 176.236 176.300 -0.114 0.000 1.272 55 R CA -0.472 55.540 56.100 -0.146 0.000 1.417 55 R CB -0.660 29.581 30.300 -0.098 0.000 1.121 55 R HN 0.279 nan 8.270 nan 0.000 0.583 56 I N 1.691 122.199 120.570 -0.103 0.000 2.428 56 I HA 0.225 4.396 4.170 0.001 0.000 0.289 56 I C -0.001 176.141 176.117 0.043 0.000 1.019 56 I CA -0.494 60.799 61.300 -0.011 0.000 1.351 56 I CB 1.733 39.764 38.000 0.053 0.000 1.412 56 I HN 0.550 nan 8.210 nan 0.000 0.513 57 D N 3.602 124.033 120.400 0.052 0.000 2.379 57 D HA 0.093 4.733 4.640 0.001 0.000 0.218 57 D C 0.337 176.666 176.300 0.049 0.000 1.006 57 D CA 0.696 54.720 54.000 0.039 0.000 0.893 57 D CB 0.960 41.775 40.800 0.025 0.000 1.019 57 D HN 0.569 nan 8.370 nan 0.000 0.503 58 Q N 0.247 120.093 119.800 0.078 0.000 2.421 58 Q HA 0.577 4.918 4.340 0.001 0.000 0.280 58 Q C -1.359 174.705 176.000 0.106 0.000 1.085 58 Q CA -0.661 55.167 55.803 0.041 0.000 0.807 58 Q CB 3.754 32.499 28.738 0.011 0.000 1.405 58 Q HN -0.206 nan 8.270 nan 0.000 0.419 59 V N 1.842 121.756 119.914 -0.000 0.000 2.577 59 V HA 0.360 4.481 4.120 0.001 0.000 0.303 59 V C -1.615 174.394 176.094 -0.142 0.000 1.042 59 V CA -0.708 61.632 62.300 0.066 0.000 0.872 59 V CB 1.280 33.200 31.823 0.162 0.000 0.998 59 V HN 0.670 nan 8.190 nan 0.000 0.423 60 Y N 4.762 125.012 120.300 -0.083 0.000 2.491 60 Y HA 0.455 5.006 4.550 0.001 0.000 0.334 60 Y C 0.068 175.875 175.900 -0.156 0.000 0.969 60 Y CA -0.638 57.396 58.100 -0.110 0.000 1.241 60 Y CB 1.594 39.985 38.460 -0.115 0.000 1.105 60 Y HN 0.507 nan 8.280 nan 0.000 0.503 61 L N 4.291 125.518 121.223 0.006 0.000 2.387 61 L HA 0.412 4.753 4.340 0.001 0.000 0.267 61 L C 0.677 177.537 176.870 -0.016 0.000 1.197 61 L CA 0.166 55.014 54.840 0.012 0.000 1.070 61 L CB -0.372 41.761 42.059 0.125 0.000 1.349 61 L HN 0.691 nan 8.230 nan 0.000 0.422 62 A N 3.829 126.614 122.820 -0.057 0.000 2.390 62 A HA 0.670 4.991 4.320 0.001 0.000 0.232 62 A C 1.033 178.577 177.584 -0.066 0.000 1.233 62 A CA 0.305 52.297 52.037 -0.075 0.000 0.907 62 A CB -0.111 18.843 19.000 -0.076 0.000 0.967 62 A HN 0.689 nan 8.150 nan 0.000 0.512 63 A N 0.299 123.088 122.820 -0.051 0.000 2.363 63 A HA 0.725 5.046 4.320 0.001 0.000 0.270 63 A C 0.259 177.850 177.584 0.011 0.000 1.121 63 A CA 0.464 52.482 52.037 -0.032 0.000 0.800 63 A CB 0.134 19.116 19.000 -0.030 0.000 1.052 63 A HN 1.670 nan 8.150 nan 0.000 0.493 64 A N 1.869 124.700 122.820 0.017 0.000 2.597 64 A HA 0.650 4.971 4.320 0.001 0.000 0.292 64 A C -0.853 176.753 177.584 0.037 0.000 1.057 64 A CA -0.733 51.346 52.037 0.069 0.000 0.674 64 A CB 0.913 19.995 19.000 0.137 0.000 1.278 64 A HN 0.934 nan 8.150 nan 0.000 0.416 65 K N 1.022 121.444 120.400 0.038 0.000 2.266 65 K HA 0.558 4.878 4.320 0.001 0.000 0.274 65 K C -0.518 176.059 176.600 -0.038 0.000 1.090 65 K CA -0.092 56.112 56.287 -0.138 0.000 0.925 65 K CB 0.335 32.648 32.500 -0.312 0.000 1.225 65 K HN 1.365 nan 8.250 nan 0.000 0.458 66 V N 0.681 120.603 119.914 0.013 0.000 2.994 66 V HA 1.043 5.164 4.120 0.001 0.000 0.318 66 V C 0.201 176.444 176.094 0.250 0.000 1.085 66 V CA -0.237 62.130 62.300 0.112 0.000 0.998 66 V CB 1.418 33.271 31.823 0.049 0.000 1.063 66 V HN 0.781 nan 8.190 nan 0.000 0.447 67 G N 0.135 109.076 108.800 0.236 0.000 2.430 67 G HA2 0.656 4.617 3.960 0.001 0.000 0.300 67 G HA3 0.656 4.617 3.960 0.001 0.000 0.300 67 G C -0.392 174.497 174.900 -0.018 0.000 1.330 67 G CA -0.172 45.046 45.100 0.197 0.000 0.813 67 G HN 1.295 nan 8.290 nan 0.000 0.487 68 G N -1.285 107.450 108.800 -0.109 0.000 2.532 68 G HA2 0.489 4.450 3.960 0.001 0.000 0.291 68 G HA3 0.489 4.450 3.960 0.001 0.000 0.291 68 G C 1.234 176.015 174.900 -0.197 0.000 1.349 68 G CA -0.430 44.505 45.100 -0.276 0.000 1.038 68 G HN 0.623 nan 8.290 nan 0.000 0.518 69 I N -0.667 119.796 120.570 -0.178 0.000 2.151 69 I HA -0.217 3.954 4.170 0.001 0.000 0.243 69 I C 2.797 178.847 176.117 -0.112 0.000 1.080 69 I CA 0.905 62.129 61.300 -0.126 0.000 1.339 69 I CB -0.246 37.704 38.000 -0.083 0.000 1.039 69 I HN 0.163 nan 8.210 nan 0.000 0.409 70 V N 0.811 120.677 119.914 -0.081 0.000 2.307 70 V HA -0.290 3.831 4.120 0.001 0.000 0.245 70 V C 2.680 178.746 176.094 -0.047 0.000 1.045 70 V CA 2.004 64.270 62.300 -0.056 0.000 1.024 70 V CB -1.041 30.770 31.823 -0.020 0.000 0.651 70 V HN 0.507 nan 8.190 nan 0.000 0.449 71 A N 0.388 123.223 122.820 0.025 0.000 1.883 71 A HA -0.287 4.034 4.320 0.001 0.000 0.217 71 A C 2.013 179.566 177.584 -0.053 0.000 1.186 71 A CA 2.466 54.630 52.037 0.212 0.000 0.624 71 A CB -0.909 18.314 19.000 0.372 0.000 0.822 71 A HN 0.641 nan 8.150 nan 0.000 0.444 72 N N 0.115 118.544 118.700 -0.451 0.000 2.223 72 N HA -0.101 4.640 4.740 0.001 0.000 0.185 72 N C 1.423 176.745 175.510 -0.313 0.000 1.016 72 N CA 1.337 53.955 53.050 -0.720 0.000 0.863 72 N CB -0.104 38.028 38.487 -0.592 0.000 0.983 72 N HN 0.474 nan 8.380 nan 0.000 0.429 73 N N -1.063 117.521 118.700 -0.193 0.000 2.415 73 N HA 0.046 4.787 4.740 0.001 0.000 0.176 73 N C 0.937 176.364 175.510 -0.139 0.000 1.042 73 N CA 0.793 53.766 53.050 -0.128 0.000 0.902 73 N CB 0.228 38.654 38.487 -0.103 0.000 0.986 73 N HN 0.213 nan 8.380 nan 0.000 0.447 74 T N -0.596 113.831 114.554 -0.211 0.000 2.976 74 T HA 0.042 4.393 4.350 0.001 0.000 0.257 74 T C 0.225 174.625 174.700 -0.501 0.000 1.051 74 T CA 0.790 62.636 62.100 -0.424 0.000 1.141 74 T CB 0.000 68.475 68.868 -0.656 0.000 0.881 74 T HN 0.199 nan 8.240 nan 0.000 0.461 75 Y N 1.183 121.564 120.300 0.134 0.000 2.525 75 Y HA 0.310 4.861 4.550 0.002 0.000 0.365 75 Y C -1.783 174.304 175.900 0.312 0.000 0.929 75 Y CA -2.903 55.335 58.100 0.229 0.000 1.196 75 Y CB 0.427 39.078 38.460 0.318 0.000 1.232 75 Y HN 0.107 nan 8.280 nan 0.000 0.613 76 P HA -0.269 nan 4.420 nan 0.000 0.215 76 P C 1.509 178.979 177.300 0.283 0.000 1.153 76 P CA 2.063 65.293 63.100 0.216 0.000 0.853 76 P CB 0.397 32.153 31.700 0.094 0.000 0.788 77 A N 0.612 123.570 122.820 0.231 0.000 1.902 77 A HA -0.206 4.114 4.320 0.001 0.000 0.217 77 A C 2.003 179.742 177.584 0.258 0.000 1.181 77 A CA 2.218 54.378 52.037 0.204 0.000 0.623 77 A CB -1.359 17.719 19.000 0.131 0.000 0.818 77 A HN 0.099 nan 8.150 nan 0.000 0.443 78 D N -0.902 119.663 120.400 0.275 0.000 2.144 78 D HA -0.101 4.539 4.640 0.001 0.000 0.199 78 D C 1.539 177.941 176.300 0.170 0.000 0.984 78 D CA 1.028 55.147 54.000 0.198 0.000 0.834 78 D CB -0.438 40.416 40.800 0.090 0.000 0.955 78 D HN 0.497 nan 8.370 nan 0.000 0.465 79 F N 0.567 120.628 119.950 0.185 0.000 2.146 79 F HA 0.009 4.537 4.527 0.002 0.000 0.298 79 F C 2.365 178.285 175.800 0.200 0.000 1.096 79 F CA 0.487 58.603 58.000 0.193 0.000 1.275 79 F CB -0.251 38.867 39.000 0.197 0.000 1.008 79 F HN -0.087 nan 8.300 nan 0.000 0.480 80 I N -1.414 119.373 120.570 0.361 0.000 2.277 80 I HA -0.290 3.881 4.170 0.001 0.000 0.243 80 I C 2.456 178.683 176.117 0.184 0.000 1.094 80 I CA 1.162 62.606 61.300 0.240 0.000 1.393 80 I CB -0.266 37.850 38.000 0.193 0.000 1.078 80 I HN 0.164 nan 8.210 nan 0.000 0.417 81 Y N 1.654 122.016 120.300 0.103 0.000 2.114 81 Y HA -0.321 4.229 4.550 0.001 0.000 0.284 81 Y C 2.576 178.506 175.900 0.050 0.000 1.143 81 Y CA 2.064 60.203 58.100 0.065 0.000 1.135 81 Y CB -0.453 38.041 38.460 0.057 0.000 0.980 81 Y HN 0.241 nan 8.280 nan 0.000 0.499 82 Q N -0.106 119.702 119.800 0.013 0.000 2.084 82 Q HA -0.196 4.144 4.340 0.001 0.000 0.202 82 Q C 2.013 177.951 176.000 -0.103 0.000 0.978 82 Q CA 1.450 57.195 55.803 -0.097 0.000 0.844 82 Q CB -0.201 28.537 28.738 -0.000 0.000 0.898 82 Q HN 0.553 nan 8.270 nan 0.000 0.426 83 N N 0.135 118.829 118.700 -0.011 0.000 2.188 83 N HA -0.083 4.658 4.740 0.001 0.000 0.184 83 N C 1.707 177.198 175.510 -0.032 0.000 1.018 83 N CA 1.052 54.118 53.050 0.027 0.000 0.858 83 N CB -0.050 38.507 38.487 0.116 0.000 0.989 83 N HN 0.287 nan 8.380 nan 0.000 0.426 84 M N 0.022 119.575 119.600 -0.080 0.000 2.132 84 M HA -0.072 4.409 4.480 0.001 0.000 0.263 84 M C 1.960 178.166 176.300 -0.158 0.000 1.065 84 M CA 1.213 56.449 55.300 -0.108 0.000 1.122 84 M CB -0.059 32.485 32.600 -0.093 0.000 1.365 84 M HN 0.047 nan 8.290 nan 0.000 0.411 85 M N 0.026 119.458 119.600 -0.280 0.000 2.086 85 M HA -0.134 4.346 4.480 0.001 0.000 0.261 85 M C 2.177 178.408 176.300 -0.116 0.000 1.067 85 M CA 1.802 56.950 55.300 -0.253 0.000 1.116 85 M CB -1.092 31.254 32.600 -0.423 0.000 1.348 85 M HN 0.287 nan 8.290 nan 0.000 0.407 86 I N -0.111 120.405 120.570 -0.089 0.000 2.163 86 I HA -0.313 3.858 4.170 0.001 0.000 0.243 86 I C 2.255 178.367 176.117 -0.007 0.000 1.085 86 I CA 1.399 62.688 61.300 -0.019 0.000 1.347 86 I CB -0.428 37.574 38.000 0.003 0.000 1.044 86 I HN 0.367 nan 8.210 nan 0.000 0.408 87 E N 0.502 120.685 120.200 -0.028 0.000 2.038 87 E HA -0.189 4.162 4.350 0.001 0.000 0.195 87 E C 2.344 178.879 176.600 -0.109 0.000 1.000 87 E CA 1.814 58.167 56.400 -0.079 0.000 0.803 87 E CB -0.075 29.536 29.700 -0.148 0.000 0.750 87 E HN 0.332 nan 8.360 nan 0.000 0.448 88 S N 0.647 116.296 115.700 -0.084 0.000 2.359 88 S HA -0.184 4.287 4.470 0.001 0.000 0.224 88 S C 1.681 176.281 174.600 -0.001 0.000 1.035 88 S CA 1.399 59.570 58.200 -0.050 0.000 1.018 88 S CB -0.456 62.719 63.200 -0.041 0.000 0.876 88 S HN 0.287 nan 8.310 nan 0.000 0.448 89 N N 0.912 119.624 118.700 0.019 0.000 2.039 89 N HA -0.040 4.701 4.740 0.001 0.000 0.193 89 N C 1.771 177.276 175.510 -0.008 0.000 1.044 89 N CA 1.458 54.554 53.050 0.077 0.000 0.847 89 N CB -0.279 38.263 38.487 0.092 0.000 1.030 89 N HN 0.286 nan 8.380 nan 0.000 0.422 90 I N 1.199 121.768 120.570 -0.003 0.000 2.142 90 I HA -0.251 3.920 4.170 0.001 0.000 0.240 90 I C 2.128 178.079 176.117 -0.278 0.000 1.078 90 I CA 1.138 62.426 61.300 -0.020 0.000 1.343 90 I CB -0.310 37.759 38.000 0.115 0.000 1.046 90 I HN 0.155 nan 8.210 nan 0.000 0.405 91 I N -0.172 120.233 120.570 -0.274 0.000 2.208 91 I HA -0.361 3.810 4.170 0.001 0.000 0.245 91 I C 2.703 178.546 176.117 -0.458 0.000 1.097 91 I CA 1.538 62.574 61.300 -0.440 0.000 1.363 91 I CB -0.655 37.091 38.000 -0.424 0.000 1.051 91 I HN 0.374 nan 8.210 nan 0.000 0.413 92 H N 0.942 119.782 119.070 -0.383 0.000 2.363 92 H HA -0.083 4.473 4.556 0.001 0.000 0.301 92 H C 2.288 177.467 175.328 -0.247 0.000 1.074 92 H CA 1.382 57.303 56.048 -0.212 0.000 1.354 92 H CB 0.330 30.123 29.762 0.051 0.000 1.397 92 H HN 0.319 nan 8.280 nan 0.000 0.516 93 A N 1.172 123.656 122.820 -0.560 0.000 1.933 93 A HA -0.110 4.210 4.320 0.001 0.000 0.218 93 A C 2.625 179.626 177.584 -0.972 0.000 1.175 93 A CA 1.534 52.978 52.037 -0.989 0.000 0.628 93 A CB -0.910 17.460 19.000 -1.050 0.000 0.814 93 A HN 0.566 nan 8.150 nan 0.000 0.444 94 A N -0.984 121.183 122.820 -1.089 0.000 1.877 94 A HA -0.236 4.084 4.320 0.001 0.000 0.216 94 A C 2.171 179.516 177.584 -0.399 0.000 1.186 94 A CA 1.785 53.263 52.037 -0.932 0.000 0.620 94 A CB -1.024 17.560 19.000 -0.693 0.000 0.822 94 A HN 0.784 nan 8.150 nan 0.000 0.443 95 H N -0.645 118.225 119.070 -0.333 0.000 2.353 95 H HA -0.113 4.444 4.556 0.001 0.000 0.300 95 H C 1.871 177.035 175.328 -0.274 0.000 1.090 95 H CA 1.738 57.668 56.048 -0.196 0.000 1.327 95 H CB -0.095 29.586 29.762 -0.135 0.000 1.383 95 H HN 0.442 nan 8.280 nan 0.000 0.508 96 Q N 0.559 120.058 119.800 -0.501 0.000 2.234 96 Q HA -0.121 4.220 4.340 0.001 0.000 0.206 96 Q C 0.653 176.454 176.000 -0.331 0.000 0.980 96 Q CA 1.203 56.741 55.803 -0.442 0.000 0.869 96 Q CB -0.269 28.300 28.738 -0.281 0.000 0.912 96 Q HN 0.606 nan 8.270 nan 0.000 0.436 97 N N 0.586 119.106 118.700 -0.301 0.000 2.328 97 N HA 0.035 4.776 4.740 0.001 0.000 0.247 97 N C -0.941 174.477 175.510 -0.153 0.000 1.165 97 N CA -0.080 52.862 53.050 -0.180 0.000 0.873 97 N CB 0.785 39.218 38.487 -0.091 0.000 1.125 97 N HN -0.025 nan 8.380 nan 0.000 0.513 98 D N -0.322 119.951 120.400 -0.212 0.000 2.911 98 D HA -0.144 4.497 4.640 0.001 0.000 0.227 98 D C -0.740 175.521 176.300 -0.065 0.000 1.164 98 D CA 0.577 54.490 54.000 -0.144 0.000 0.782 98 D CB -1.100 39.633 40.800 -0.113 0.000 1.094 98 D HN 0.079 nan 8.370 nan 0.000 0.425 99 V N 1.357 121.245 119.914 -0.045 0.000 2.405 99 V HA 0.070 4.191 4.120 0.001 0.000 0.264 99 V C 1.490 177.648 176.094 0.108 0.000 1.048 99 V CA 0.045 62.362 62.300 0.028 0.000 0.966 99 V CB 1.349 33.194 31.823 0.038 0.000 1.015 99 V HN 0.073 nan 8.190 nan 0.000 0.477 100 N N 3.828 122.574 118.700 0.077 0.000 2.415 100 N HA 0.041 4.782 4.740 0.001 0.000 0.176 100 N C 0.552 176.150 175.510 0.146 0.000 1.042 100 N CA 0.751 53.847 53.050 0.078 0.000 0.902 100 N CB 0.327 38.797 38.487 -0.028 0.000 0.986 100 N HN 0.604 nan 8.380 nan 0.000 0.447 101 K N 0.497 120.953 120.400 0.093 0.000 2.206 101 K HA 0.438 4.759 4.320 0.001 0.000 0.264 101 K C -1.411 175.156 176.600 -0.055 0.000 0.967 101 K CA -0.621 55.676 56.287 0.016 0.000 0.844 101 K CB 2.171 34.627 32.500 -0.074 0.000 1.099 101 K HN 0.005 nan 8.250 nan 0.000 0.441 102 L N 3.446 124.595 121.223 -0.122 0.000 2.545 102 L HA 0.474 4.815 4.340 0.001 0.000 0.258 102 L C -2.133 174.577 176.870 -0.267 0.000 0.942 102 L CA -0.991 53.669 54.840 -0.301 0.000 0.855 102 L CB 1.737 43.401 42.059 -0.659 0.000 1.374 102 L HN 0.546 nan 8.230 nan 0.000 0.411 103 L N 3.895 124.933 121.223 -0.308 0.000 2.349 103 L HA 0.554 4.895 4.340 0.001 0.000 0.278 103 L C -1.509 175.336 176.870 -0.041 0.000 0.996 103 L CA -0.124 54.590 54.840 -0.209 0.000 0.825 103 L CB 1.482 43.326 42.059 -0.358 0.000 1.243 103 L HN 0.537 nan 8.230 nan 0.000 0.412 104 F N 5.918 125.803 119.950 -0.108 0.000 2.404 104 F HA 0.600 5.128 4.527 0.001 0.000 0.354 104 F C -1.120 174.662 175.800 -0.030 0.000 1.122 104 F CA -0.706 57.251 58.000 -0.072 0.000 1.080 104 F CB 0.947 39.910 39.000 -0.062 0.000 1.131 104 F HN 0.327 nan 8.300 nan 0.000 0.471 105 L N 7.057 127.894 121.223 -0.644 0.000 2.255 105 L HA 0.491 4.832 4.340 0.001 0.000 0.289 105 L C 0.795 177.131 176.870 -0.890 0.000 1.046 105 L CA 0.164 54.677 54.840 -0.545 0.000 0.816 105 L CB 0.798 42.691 42.059 -0.277 0.000 1.197 105 L HN 0.829 nan 8.230 nan 0.000 0.427 106 G N 1.208 109.614 108.800 -0.657 0.000 2.975 106 G HA2 0.597 4.558 3.960 0.001 0.000 0.159 106 G HA3 0.597 4.558 3.960 0.001 0.000 0.159 106 G C -0.510 174.252 174.900 -0.230 0.000 1.525 106 G CA 0.020 44.812 45.100 -0.513 0.000 1.075 106 G HN 0.532 nan 8.290 nan 0.000 0.574 107 S N -3.158 112.461 115.700 -0.136 0.000 2.615 107 S HA 0.429 4.900 4.470 0.001 0.000 0.269 107 S C 0.650 175.244 174.600 -0.011 0.000 1.161 107 S CA 0.490 58.682 58.200 -0.014 0.000 0.817 107 S CB 1.129 64.414 63.200 0.142 0.000 1.131 107 S HN 0.488 nan 8.310 nan 0.000 0.467 108 S N 0.301 116.036 115.700 0.058 0.000 2.496 108 S HA 0.013 4.484 4.470 0.001 0.000 0.224 108 S C 1.683 176.353 174.600 0.117 0.000 0.996 108 S CA 1.025 59.295 58.200 0.117 0.000 0.927 108 S CB -0.700 62.562 63.200 0.103 0.000 0.774 108 S HN 0.713 nan 8.310 nan 0.000 0.524 109 C N 1.987 121.346 119.300 0.098 0.000 2.422 109 C HA 0.014 4.475 4.460 0.001 0.000 0.286 109 C C 2.274 177.276 174.990 0.020 0.000 1.412 109 C CA 0.239 59.321 59.018 0.107 0.000 1.786 109 C CB -1.929 25.942 27.740 0.218 0.000 1.835 109 C HN 0.842 nan 8.230 nan 0.000 0.533 110 I N -2.649 117.849 120.570 -0.120 0.000 2.756 110 I HA -0.046 4.125 4.170 0.001 0.000 0.262 110 I C 0.548 176.493 176.117 -0.286 0.000 1.225 110 I CA 0.900 62.046 61.300 -0.257 0.000 1.472 110 I CB -0.553 37.189 38.000 -0.431 0.000 1.094 110 I HN 0.153 nan 8.210 nan 0.000 0.454 111 Y N 2.228 122.530 120.300 0.003 0.000 2.301 111 Y HA 0.452 5.003 4.550 0.002 0.000 0.328 111 Y C -1.982 173.924 175.900 0.011 0.000 1.242 111 Y CA -2.839 55.266 58.100 0.009 0.000 1.323 111 Y CB -0.321 38.147 38.460 0.014 0.000 1.266 111 Y HN -0.119 nan 8.280 nan 0.000 0.527 112 P HA -0.044 nan 4.420 nan 0.000 0.266 112 P C 0.624 177.980 177.300 0.094 0.000 1.193 112 P CA 0.007 63.174 63.100 0.111 0.000 0.770 112 P CB 0.715 32.473 31.700 0.097 0.000 0.836 113 K N 2.563 123.001 120.400 0.063 0.000 2.063 113 K HA -0.111 4.210 4.320 0.001 0.000 0.208 113 K C 0.720 177.342 176.600 0.037 0.000 1.048 113 K CA 1.437 57.753 56.287 0.049 0.000 0.928 113 K CB -0.249 32.272 32.500 0.035 0.000 0.713 113 K HN 0.420 nan 8.250 nan 0.000 0.442 114 L N 1.511 122.753 121.223 0.032 0.000 3.036 114 L HA 0.277 4.618 4.340 0.001 0.000 0.237 114 L C 0.134 177.014 176.870 0.016 0.000 1.319 114 L CA -0.801 54.050 54.840 0.019 0.000 1.112 114 L CB 0.563 42.631 42.059 0.015 0.000 1.480 114 L HN 0.112 nan 8.230 nan 0.000 0.506 115 A N 0.594 123.425 122.820 0.019 0.000 2.406 115 A HA 0.156 4.476 4.320 0.001 0.000 0.243 115 A C 0.429 177.998 177.584 -0.025 0.000 1.082 115 A CA -0.126 51.913 52.037 0.002 0.000 0.786 115 A CB 0.364 19.361 19.000 -0.005 0.000 1.029 115 A HN 0.363 nan 8.150 nan 0.000 0.495 116 K N 0.874 121.253 120.400 -0.036 0.000 2.350 116 K HA 0.145 4.465 4.320 0.001 0.000 0.279 116 K C -0.662 175.898 176.600 -0.066 0.000 1.027 116 K CA -0.128 56.134 56.287 -0.041 0.000 0.969 116 K CB 0.304 32.782 32.500 -0.036 0.000 0.954 116 K HN 0.679 nan 8.250 nan 0.000 0.474 117 Q N 4.312 124.079 119.800 -0.056 0.000 2.282 117 Q HA 0.382 4.723 4.340 0.001 0.000 0.260 117 Q C -2.076 173.890 176.000 -0.057 0.000 0.964 117 Q CA -2.001 53.763 55.803 -0.066 0.000 0.880 117 Q CB 1.430 30.137 28.738 -0.052 0.000 1.286 117 Q HN 0.638 nan 8.270 nan 0.000 0.445 118 P HA 0.237 nan 4.420 nan 0.000 0.274 118 P C -0.590 176.629 177.300 -0.135 0.000 1.237 118 P CA -0.288 62.756 63.100 -0.094 0.000 0.793 118 P CB 0.806 32.459 31.700 -0.080 0.000 0.977 119 M N 1.436 120.913 119.600 -0.205 0.000 2.156 119 M HA 0.366 4.847 4.480 0.001 0.000 0.345 119 M C 0.589 176.683 176.300 -0.343 0.000 1.398 119 M CA -0.295 54.802 55.300 -0.338 0.000 1.148 119 M CB 0.729 32.982 32.600 -0.578 0.000 1.663 119 M HN 0.389 nan 8.290 nan 0.000 0.464 120 A N 2.848 125.530 122.820 -0.230 0.000 2.287 120 A HA 0.295 4.616 4.320 0.001 0.000 0.273 120 A C 0.818 178.338 177.584 -0.106 0.000 1.091 120 A CA -0.523 51.425 52.037 -0.148 0.000 0.817 120 A CB 0.503 19.449 19.000 -0.090 0.000 1.069 120 A HN 0.856 nan 8.150 nan 0.000 0.492 121 E N 0.402 120.587 120.200 -0.024 0.000 2.171 121 E HA -0.170 4.181 4.350 0.001 0.000 0.197 121 E C 2.003 178.728 176.600 0.208 0.000 0.997 121 E CA 1.977 58.433 56.400 0.092 0.000 0.810 121 E CB -0.198 29.315 29.700 -0.311 0.000 0.738 121 E HN 0.751 nan 8.360 nan 0.000 0.467 122 S N 0.044 115.788 115.700 0.074 0.000 2.603 122 S HA -0.054 4.417 4.470 0.001 0.000 0.229 122 S C 1.577 176.252 174.600 0.125 0.000 0.972 122 S CA 0.555 58.808 58.200 0.088 0.000 0.935 122 S CB 0.088 63.301 63.200 0.020 0.000 0.769 122 S HN 0.052 nan 8.310 nan 0.000 0.536 123 E N 0.508 120.808 120.200 0.167 0.000 2.435 123 E HA 0.255 4.606 4.350 0.001 0.000 0.195 123 E C 0.317 177.109 176.600 0.320 0.000 1.029 123 E CA -0.244 56.252 56.400 0.161 0.000 0.865 123 E CB -0.247 29.446 29.700 -0.011 0.000 0.833 123 E HN 0.547 nan 8.360 nan 0.000 0.510 124 L N 0.761 122.230 121.223 0.410 0.000 2.540 124 L HA -0.005 4.336 4.340 0.001 0.000 0.276 124 L C 0.324 177.262 176.870 0.113 0.000 1.212 124 L CA 0.752 55.722 54.840 0.218 0.000 0.893 124 L CB 0.085 42.228 42.059 0.140 0.000 1.138 124 L HN 0.328 nan 8.230 nan 0.000 0.491 125 L N 3.383 124.638 121.223 0.054 0.000 4.429 125 L HA -0.295 4.045 4.340 0.001 0.000 0.422 125 L C 0.875 177.774 176.870 0.048 0.000 1.149 125 L CA 0.380 55.241 54.840 0.035 0.000 0.972 125 L CB -1.111 40.960 42.059 0.020 0.000 2.059 125 L HN 0.764 nan 8.230 nan 0.000 0.870 126 Q N -0.119 119.723 119.800 0.071 0.000 2.403 126 Q HA 0.334 4.674 4.340 0.001 0.000 0.203 126 Q C 1.066 177.093 176.000 0.045 0.000 0.932 126 Q CA 1.037 56.874 55.803 0.057 0.000 0.945 126 Q CB 1.216 29.993 28.738 0.065 0.000 1.045 126 Q HN 0.652 nan 8.270 nan 0.000 0.511 127 G N 0.028 108.855 108.800 0.045 0.000 2.441 127 G HA2 0.178 4.139 3.960 0.001 0.000 0.294 127 G HA3 0.178 4.139 3.960 0.001 0.000 0.294 127 G C -0.910 174.011 174.900 0.034 0.000 1.393 127 G CA -0.421 44.700 45.100 0.036 0.000 0.796 127 G HN 0.006 nan 8.290 nan 0.000 0.494 128 T N -0.671 113.900 114.554 0.028 0.000 2.926 128 T HA 0.529 4.880 4.350 0.001 0.000 0.307 128 T C 0.658 175.376 174.700 0.030 0.000 1.059 128 T CA -0.216 61.898 62.100 0.025 0.000 1.122 128 T CB 0.500 69.380 68.868 0.019 0.000 0.972 128 T HN 0.521 nan 8.240 nan 0.000 0.545 129 L N 1.419 122.658 121.223 0.027 0.000 2.439 129 L HA 0.413 4.754 4.340 0.001 0.000 0.261 129 L C 0.865 177.753 176.870 0.030 0.000 1.153 129 L CA -1.024 53.835 54.840 0.031 0.000 0.808 129 L CB 0.488 42.562 42.059 0.025 0.000 1.126 129 L HN 0.720 nan 8.230 nan 0.000 0.460 130 E N 2.664 122.886 120.200 0.036 0.000 2.351 130 E HA 0.046 4.397 4.350 0.001 0.000 0.266 130 E C -1.996 174.617 176.600 0.023 0.000 1.031 130 E CA -1.441 54.977 56.400 0.031 0.000 0.911 130 E CB 0.985 30.708 29.700 0.039 0.000 0.986 130 E HN 0.191 nan 8.360 nan 0.000 0.446 131 P HA -0.199 nan 4.420 nan 0.000 0.216 131 P C 0.921 178.219 177.300 -0.003 0.000 1.157 131 P CA 1.776 64.880 63.100 0.006 0.000 0.880 131 P CB 0.135 31.835 31.700 0.001 0.000 0.791 132 T N -0.705 113.843 114.554 -0.011 0.000 2.699 132 T HA -0.132 4.219 4.350 0.001 0.000 0.268 132 T C 1.323 175.996 174.700 -0.044 0.000 1.036 132 T CA 1.474 63.552 62.100 -0.037 0.000 1.147 132 T CB -0.692 68.153 68.868 -0.038 0.000 0.862 132 T HN 0.185 nan 8.240 nan 0.000 0.446 133 N N 0.511 119.212 118.700 0.002 0.000 2.280 133 N HA 0.077 4.818 4.740 0.001 0.000 0.192 133 N C 1.555 177.118 175.510 0.088 0.000 1.109 133 N CA 0.044 53.125 53.050 0.051 0.000 0.855 133 N CB 0.189 38.737 38.487 0.102 0.000 0.974 133 N HN 0.579 nan 8.380 nan 0.000 0.482 134 E N 1.855 122.085 120.200 0.050 0.000 2.065 134 E HA -0.174 4.177 4.350 0.001 0.000 0.201 134 E C -0.885 175.758 176.600 0.072 0.000 1.016 134 E CA 1.679 58.109 56.400 0.050 0.000 0.818 134 E CB -0.331 29.389 29.700 0.033 0.000 0.749 134 E HN 0.170 nan 8.360 nan 0.000 0.453 135 P HA -0.164 nan 4.420 nan 0.000 0.215 135 P C 0.966 178.378 177.300 0.187 0.000 1.157 135 P CA 1.317 64.495 63.100 0.131 0.000 0.868 135 P CB -0.253 31.538 31.700 0.152 0.000 0.788 136 Y N 0.798 121.151 120.300 0.088 0.000 2.181 136 Y HA -0.180 4.370 4.550 0.001 0.000 0.288 136 Y C 2.318 178.267 175.900 0.081 0.000 1.146 136 Y CA 1.649 59.828 58.100 0.131 0.000 1.164 136 Y CB -1.096 37.438 38.460 0.123 0.000 0.982 136 Y HN -0.136 nan 8.280 nan 0.000 0.515 137 A N 0.623 123.455 122.820 0.020 0.000 1.902 137 A HA -0.162 4.159 4.320 0.001 0.000 0.217 137 A C 2.180 179.700 177.584 -0.108 0.000 1.181 137 A CA 1.871 53.847 52.037 -0.101 0.000 0.623 137 A CB -0.948 18.047 19.000 -0.008 0.000 0.818 137 A HN 0.508 nan 8.150 nan 0.000 0.443 138 I N -0.065 120.482 120.570 -0.038 0.000 2.226 138 I HA -0.238 3.933 4.170 0.001 0.000 0.245 138 I C 2.919 179.007 176.117 -0.047 0.000 1.100 138 I CA 1.438 62.719 61.300 -0.031 0.000 1.374 138 I CB -1.569 36.435 38.000 0.007 0.000 1.057 138 I HN 0.376 nan 8.210 nan 0.000 0.413 139 A N 0.685 123.479 122.820 -0.044 0.000 1.902 139 A HA -0.184 4.137 4.320 0.001 0.000 0.217 139 A C 2.301 179.840 177.584 -0.074 0.000 1.181 139 A CA 1.353 53.364 52.037 -0.044 0.000 0.623 139 A CB -0.333 18.667 19.000 -0.000 0.000 0.818 139 A HN 0.203 nan 8.150 nan 0.000 0.443 140 K N -0.117 120.195 120.400 -0.147 0.000 2.057 140 K HA -0.019 4.302 4.320 0.001 0.000 0.207 140 K C 1.828 178.426 176.600 -0.005 0.000 1.049 140 K CA 1.283 57.539 56.287 -0.051 0.000 0.931 140 K CB -0.649 31.688 32.500 -0.271 0.000 0.714 140 K HN 0.611 nan 8.250 nan 0.000 0.440 141 I N 1.020 121.534 120.570 -0.094 0.000 2.226 141 I HA -0.266 3.905 4.170 0.001 0.000 0.245 141 I C 2.357 178.420 176.117 -0.090 0.000 1.100 141 I CA 1.172 62.410 61.300 -0.103 0.000 1.374 141 I CB -0.350 37.583 38.000 -0.112 0.000 1.057 141 I HN 0.045 nan 8.210 nan 0.000 0.413 142 A N 0.812 123.580 122.820 -0.087 0.000 1.972 142 A HA -0.133 4.188 4.320 0.001 0.000 0.219 142 A C 2.418 179.902 177.584 -0.166 0.000 1.169 142 A CA 1.846 53.828 52.037 -0.092 0.000 0.635 142 A CB -1.351 17.607 19.000 -0.070 0.000 0.810 142 A HN 0.476 nan 8.150 nan 0.000 0.446 143 G N 0.059 108.695 108.800 -0.273 0.000 2.418 143 G HA2 -0.177 3.784 3.960 0.001 0.000 0.217 143 G HA3 -0.177 3.784 3.960 0.001 0.000 0.217 143 G C 1.514 176.003 174.900 -0.685 0.000 1.158 143 G CA 1.106 45.785 45.100 -0.702 0.000 0.771 143 G HN 0.486 nan 8.290 nan 0.000 0.545 144 I N 0.339 120.724 120.570 -0.309 0.000 2.226 144 I HA -0.114 4.057 4.170 0.001 0.000 0.245 144 I C 2.557 178.657 176.117 -0.028 0.000 1.100 144 I CA 0.931 62.191 61.300 -0.067 0.000 1.374 144 I CB -0.040 37.970 38.000 0.017 0.000 1.057 144 I HN -0.010 nan 8.210 nan 0.000 0.413 145 K N 0.661 121.034 120.400 -0.045 0.000 2.211 145 K HA -0.019 4.301 4.320 0.001 0.000 0.203 145 K C 2.060 178.679 176.600 0.031 0.000 1.050 145 K CA 1.015 57.303 56.287 0.002 0.000 0.945 145 K CB -0.388 32.105 32.500 -0.013 0.000 0.732 145 K HN 0.353 nan 8.250 nan 0.000 0.451 146 L N 0.156 121.381 121.223 0.003 0.000 2.027 146 L HA -0.220 4.121 4.340 0.001 0.000 0.206 146 L C 2.549 179.568 176.870 0.249 0.000 1.074 146 L CA 1.034 55.946 54.840 0.120 0.000 0.745 146 L CB -0.449 41.612 42.059 0.004 0.000 0.898 146 L HN 0.138 nan 8.230 nan 0.000 0.433 147 C N 0.045 119.416 119.300 0.119 0.000 2.413 147 C HA -0.191 4.270 4.460 0.001 0.000 0.277 147 C C 2.634 177.780 174.990 0.260 0.000 1.228 147 C CA 0.971 60.135 59.018 0.242 0.000 1.731 147 C CB -0.856 26.985 27.740 0.168 0.000 2.042 147 C HN 0.523 nan 8.230 nan 0.000 0.468 148 E N 0.541 120.854 120.200 0.190 0.000 2.077 148 E HA -0.169 4.182 4.350 0.001 0.000 0.193 148 E C 2.266 178.930 176.600 0.106 0.000 0.989 148 E CA 1.570 58.067 56.400 0.162 0.000 0.800 148 E CB -0.227 29.549 29.700 0.127 0.000 0.746 148 E HN 0.572 nan 8.360 nan 0.000 0.452 149 S N 0.115 115.869 115.700 0.090 0.000 2.383 149 S HA -0.121 4.350 4.470 0.001 0.000 0.227 149 S C 1.653 176.199 174.600 -0.091 0.000 1.026 149 S CA 0.889 59.080 58.200 -0.015 0.000 0.981 149 S CB -0.210 62.966 63.200 -0.040 0.000 0.818 149 S HN 0.297 nan 8.310 nan 0.000 0.472 150 Y N 2.187 122.488 120.300 0.002 0.000 2.337 150 Y HA 0.049 4.600 4.550 0.001 0.000 0.293 150 Y C 2.146 177.981 175.900 -0.109 0.000 1.123 150 Y CA 0.517 58.605 58.100 -0.019 0.000 1.201 150 Y CB -0.537 37.914 38.460 -0.015 0.000 1.011 150 Y HN 0.324 nan 8.280 nan 0.000 0.545 151 N N -0.365 118.361 118.700 0.043 0.000 2.106 151 N HA -0.140 4.601 4.740 0.001 0.000 0.188 151 N C 1.828 177.347 175.510 0.015 0.000 1.029 151 N CA 0.895 53.956 53.050 0.020 0.000 0.848 151 N CB -0.108 38.460 38.487 0.134 0.000 1.007 151 N HN 0.276 nan 8.380 nan 0.000 0.423 152 R N 0.941 121.436 120.500 -0.008 0.000 2.062 152 R HA -0.140 4.201 4.340 0.001 0.000 0.231 152 R C 2.383 178.603 176.300 -0.133 0.000 1.136 152 R CA 1.309 57.379 56.100 -0.050 0.000 0.948 152 R CB -0.299 29.968 30.300 -0.055 0.000 0.845 152 R HN 0.324 nan 8.270 nan 0.000 0.430 153 Q N -0.367 119.279 119.800 -0.256 0.000 2.049 153 Q HA -0.146 4.195 4.340 0.001 0.000 0.198 153 Q C 0.898 176.593 176.000 -0.509 0.000 0.971 153 Q CA 1.520 57.034 55.803 -0.481 0.000 0.833 153 Q CB 0.180 28.429 28.738 -0.816 0.000 0.896 153 Q HN 0.387 nan 8.270 nan 0.000 0.434 154 Y N -1.253 118.961 120.300 -0.143 0.000 2.458 154 Y HA 0.339 4.890 4.550 0.002 0.000 0.256 154 Y C 1.092 176.970 175.900 -0.038 0.000 1.159 154 Y CA 0.280 58.337 58.100 -0.072 0.000 1.261 154 Y CB 0.963 39.370 38.460 -0.088 0.000 1.119 154 Y HN 0.289 nan 8.280 nan 0.000 0.524 155 G N 0.994 109.823 108.800 0.049 0.000 2.198 155 G HA2 -0.263 3.698 3.960 0.001 0.000 0.257 155 G HA3 -0.263 3.698 3.960 0.001 0.000 0.257 155 G C 0.399 175.287 174.900 -0.020 0.000 1.042 155 G CA -0.246 44.875 45.100 0.035 0.000 0.791 155 G HN 0.079 nan 8.290 nan 0.000 0.502 156 R N -0.190 120.249 120.500 -0.101 0.000 2.652 156 R HA 0.462 4.803 4.340 0.001 0.000 0.271 156 R C -0.185 175.944 176.300 -0.285 0.000 1.129 156 R CA -0.577 55.324 56.100 -0.332 0.000 1.200 156 R CB 0.326 30.105 30.300 -0.869 0.000 1.146 156 R HN 0.212 nan 8.270 nan 0.000 0.581 157 D N 0.711 120.918 120.400 -0.321 0.000 2.607 157 D HA 0.124 4.765 4.640 0.001 0.000 0.318 157 D C -1.165 175.133 176.300 -0.003 0.000 1.212 157 D CA -0.265 53.606 54.000 -0.214 0.000 0.861 157 D CB -0.198 40.397 40.800 -0.343 0.000 1.064 157 D HN 0.181 nan 8.370 nan 0.000 0.500 158 Y N 1.492 121.703 120.300 -0.147 0.000 2.504 158 Y HA 0.435 4.986 4.550 0.001 0.000 0.339 158 Y C 0.993 176.815 175.900 -0.130 0.000 0.974 158 Y CA -0.825 57.199 58.100 -0.126 0.000 1.232 158 Y CB 0.316 38.750 38.460 -0.044 0.000 1.108 158 Y HN -0.066 nan 8.280 nan 0.000 0.509 159 R N 1.449 121.893 120.500 -0.092 0.000 2.596 159 R HA 0.776 5.117 4.340 0.001 0.000 0.267 159 R C -0.281 176.096 176.300 0.127 0.000 1.026 159 R CA -0.789 55.257 56.100 -0.089 0.000 1.087 159 R CB 1.375 31.411 30.300 -0.440 0.000 1.132 159 R HN 0.614 nan 8.270 nan 0.000 0.531 160 S N -0.763 115.094 115.700 0.261 0.000 2.536 160 S HA 0.563 5.034 4.470 0.001 0.000 0.271 160 S C -0.682 174.050 174.600 0.220 0.000 1.134 160 S CA -0.971 57.389 58.200 0.266 0.000 0.897 160 S CB 1.730 65.175 63.200 0.409 0.000 1.094 160 S HN 0.445 nan 8.310 nan 0.000 0.473 161 V N -0.247 119.725 119.914 0.097 0.000 2.656 161 V HA 0.766 4.887 4.120 0.001 0.000 0.307 161 V C -0.898 175.199 176.094 0.006 0.000 1.051 161 V CA -0.977 61.362 62.300 0.065 0.000 0.893 161 V CB 1.699 33.524 31.823 0.004 0.000 0.999 161 V HN 0.882 nan 8.190 nan 0.000 0.426 162 M N 5.297 124.934 119.600 0.062 0.000 2.044 162 M HA 0.565 5.046 4.480 0.001 0.000 0.333 162 M C -2.815 173.510 176.300 0.040 0.000 1.004 162 M CA -2.908 52.415 55.300 0.037 0.000 0.954 162 M CB 0.690 33.355 32.600 0.109 0.000 1.468 162 M HN 0.454 nan 8.290 nan 0.000 0.414 163 P HA 0.298 nan 4.420 nan 0.000 0.277 163 P C 0.301 177.611 177.300 0.016 0.000 1.240 163 P CA -0.245 62.850 63.100 -0.008 0.000 0.798 163 P CB 0.858 32.535 31.700 -0.038 0.000 0.979 164 T N 0.907 115.466 114.554 0.009 0.000 2.900 164 T HA 0.155 4.505 4.350 0.001 0.000 0.326 164 T C 0.404 175.096 174.700 -0.013 0.000 1.145 164 T CA -0.609 61.487 62.100 -0.006 0.000 0.963 164 T CB -0.339 68.504 68.868 -0.042 0.000 1.512 164 T HN 0.249 nan 8.240 nan 0.000 0.552 165 N N 1.876 120.549 118.700 -0.045 0.000 2.454 165 N HA 0.173 4.914 4.740 0.001 0.000 0.260 165 N C -0.504 175.085 175.510 0.131 0.000 1.218 165 N CA 0.271 53.328 53.050 0.013 0.000 0.904 165 N CB 0.094 38.587 38.487 0.010 0.000 1.065 165 N HN 0.417 nan 8.380 nan 0.000 0.462 166 L N 2.301 123.566 121.223 0.069 0.000 2.332 166 L HA 0.592 4.933 4.340 0.001 0.000 0.269 166 L C -0.450 176.498 176.870 0.130 0.000 1.016 166 L CA -1.073 53.809 54.840 0.068 0.000 0.809 166 L CB 1.095 43.116 42.059 -0.064 0.000 1.280 166 L HN 0.574 nan 8.230 nan 0.000 0.447 167 Y N -0.806 119.422 120.300 -0.119 0.000 2.713 167 Y HA 0.862 5.413 4.550 0.001 0.000 0.335 167 Y C -0.410 175.292 175.900 -0.330 0.000 1.222 167 Y CA -0.504 57.488 58.100 -0.180 0.000 1.061 167 Y CB 1.338 39.728 38.460 -0.117 0.000 1.314 167 Y HN 0.806 nan 8.280 nan 0.000 0.453 168 G N 0.078 108.717 108.800 -0.268 0.000 2.340 168 G HA2 0.293 4.254 3.960 0.001 0.000 0.282 168 G HA3 0.293 4.254 3.960 0.001 0.000 0.282 168 G C -3.458 171.292 174.900 -0.250 0.000 1.312 168 G CA -0.755 44.060 45.100 -0.475 0.000 0.942 168 G HN 0.600 nan 8.290 nan 0.000 0.495 169 P HA 0.204 nan 4.420 nan 0.000 0.269 169 P C -0.003 176.757 177.300 -0.899 0.000 1.209 169 P CA 0.875 63.264 63.100 -1.185 0.000 0.776 169 P CB 0.172 31.076 31.700 -1.327 0.000 0.876 170 H N -2.852 115.449 119.070 -1.282 0.000 3.257 170 H HA -0.141 4.416 4.556 0.002 0.000 0.222 170 H C 0.433 175.740 175.328 -0.034 0.000 1.143 170 H CA 0.954 56.813 56.048 -0.316 0.000 1.152 170 H CB -1.565 28.086 29.762 -0.185 0.000 1.188 170 H HN 0.510 nan 8.280 nan 0.000 0.315 171 D N 1.170 121.573 120.400 0.004 0.000 2.398 171 D HA 0.050 4.691 4.640 0.001 0.000 0.247 171 D C 0.725 177.044 176.300 0.033 0.000 1.227 171 D CA -0.223 53.730 54.000 -0.077 0.000 0.980 171 D CB 0.506 41.094 40.800 -0.355 0.000 1.106 171 D HN 0.158 nan 8.370 nan 0.000 0.493 172 N N 1.467 120.122 118.700 -0.074 0.000 2.482 172 N HA 0.029 4.770 4.740 0.001 0.000 0.242 172 N C -0.200 175.186 175.510 -0.208 0.000 1.100 172 N CA -0.060 53.012 53.050 0.036 0.000 0.946 172 N CB -0.641 37.884 38.487 0.064 0.000 1.227 172 N HN 0.242 nan 8.380 nan 0.000 0.508 173 F N 0.663 120.452 119.950 -0.269 0.000 2.797 173 F HA 0.130 4.658 4.527 0.001 0.000 0.302 173 F C 1.944 177.609 175.800 -0.224 0.000 1.130 173 F CA 0.337 58.056 58.000 -0.467 0.000 1.387 173 F CB -0.972 37.471 39.000 -0.928 0.000 1.107 173 F HN 0.526 nan 8.300 nan 0.000 0.577 174 H N 1.367 120.532 119.070 0.159 0.000 2.929 174 H HA 0.035 4.592 4.556 0.001 0.000 0.358 174 H C -1.396 173.992 175.328 0.101 0.000 1.111 174 H CA -1.084 55.103 56.048 0.232 0.000 1.409 174 H CB -0.956 28.955 29.762 0.249 0.000 1.373 174 H HN -0.053 nan 8.280 nan 0.000 0.610 175 P HA -0.134 nan 4.420 nan 0.000 0.222 175 P C 1.156 178.465 177.300 0.014 0.000 1.147 175 P CA 1.665 64.790 63.100 0.040 0.000 0.790 175 P CB 0.127 31.858 31.700 0.052 0.000 0.780 176 S N -0.727 114.994 115.700 0.035 0.000 2.453 176 S HA -0.059 4.412 4.470 0.001 0.000 0.231 176 S C 1.136 175.726 174.600 -0.016 0.000 1.005 176 S CA 0.098 58.311 58.200 0.022 0.000 0.949 176 S CB -0.955 62.277 63.200 0.054 0.000 0.774 176 S HN 0.219 nan 8.310 nan 0.000 0.510 177 N N 2.211 120.891 118.700 -0.033 0.000 2.468 177 N HA 0.059 4.799 4.740 0.001 0.000 0.265 177 N C 0.923 176.344 175.510 -0.149 0.000 1.199 177 N CA 0.242 53.231 53.050 -0.101 0.000 0.928 177 N CB 0.920 39.349 38.487 -0.096 0.000 1.059 177 N HN 0.180 nan 8.380 nan 0.000 0.467 178 S N 2.311 117.867 115.700 -0.241 0.000 2.528 178 S HA 0.012 4.482 4.470 0.001 0.000 0.219 178 S C 0.179 174.662 174.600 -0.195 0.000 0.985 178 S CA 0.034 58.107 58.200 -0.211 0.000 0.914 178 S CB -0.586 62.496 63.200 -0.195 0.000 0.776 178 S HN 0.696 nan 8.310 nan 0.000 0.526 179 H N 0.851 119.891 119.070 -0.051 0.000 3.004 179 H HA 0.165 4.722 4.556 0.001 0.000 0.316 179 H C 1.413 176.702 175.328 -0.064 0.000 1.014 179 H CA 0.346 56.371 56.048 -0.039 0.000 1.454 179 H CB 1.007 30.738 29.762 -0.051 0.000 1.472 179 H HN 0.036 nan 8.280 nan 0.000 0.571 180 V N 4.886 124.862 119.914 0.104 0.000 2.278 180 V HA -0.314 3.807 4.120 0.001 0.000 0.251 180 V C 1.860 177.897 176.094 -0.095 0.000 1.062 180 V CA 2.159 64.468 62.300 0.015 0.000 1.038 180 V CB -0.490 31.383 31.823 0.083 0.000 0.646 180 V HN 0.765 nan 8.190 nan 0.000 0.447 181 I N 0.772 121.240 120.570 -0.170 0.000 2.113 181 I HA -0.118 4.053 4.170 0.001 0.000 0.238 181 I C 0.040 176.047 176.117 -0.183 0.000 1.070 181 I CA 1.963 63.105 61.300 -0.265 0.000 1.332 181 I CB -1.697 36.051 38.000 -0.420 0.000 1.044 181 I HN 0.372 nan 8.210 nan 0.000 0.402 182 P HA -0.145 nan 4.420 nan 0.000 0.218 182 P C 1.343 178.513 177.300 -0.218 0.000 1.149 182 P CA 1.854 64.702 63.100 -0.420 0.000 0.817 182 P CB 0.012 31.211 31.700 -0.835 0.000 0.785 183 A N 0.376 123.094 122.820 -0.169 0.000 1.873 183 A HA -0.104 4.217 4.320 0.001 0.000 0.215 183 A C 2.438 179.933 177.584 -0.148 0.000 1.186 183 A CA 1.243 53.196 52.037 -0.141 0.000 0.616 183 A CB -1.517 17.408 19.000 -0.124 0.000 0.823 183 A HN 0.110 nan 8.150 nan 0.000 0.442 184 L N -0.777 120.374 121.223 -0.121 0.000 2.109 184 L HA -0.098 4.242 4.340 0.001 0.000 0.207 184 L C 2.550 179.423 176.870 0.006 0.000 1.086 184 L CA 0.694 55.487 54.840 -0.078 0.000 0.760 184 L CB -0.467 41.615 42.059 0.038 0.000 0.910 184 L HN 0.371 nan 8.230 nan 0.000 0.437 185 L N -0.368 120.838 121.223 -0.028 0.000 2.042 185 L HA -0.246 4.094 4.340 0.001 0.000 0.210 185 L C 2.845 179.639 176.870 -0.128 0.000 1.076 185 L CA 1.118 55.930 54.840 -0.047 0.000 0.749 185 L CB -0.310 41.757 42.059 0.013 0.000 0.893 185 L HN 0.229 nan 8.230 nan 0.000 0.432 186 R N 0.300 120.688 120.500 -0.187 0.000 2.066 186 R HA -0.121 4.220 4.340 0.001 0.000 0.232 186 R C 2.355 178.608 176.300 -0.078 0.000 1.131 186 R CA 1.508 57.498 56.100 -0.185 0.000 0.955 186 R CB -0.189 30.037 30.300 -0.124 0.000 0.851 186 R HN 0.195 nan 8.270 nan 0.000 0.432 187 R N -1.115 119.272 120.500 -0.188 0.000 2.081 187 R HA -0.081 4.260 4.340 0.001 0.000 0.235 187 R C 2.177 178.226 176.300 -0.418 0.000 1.131 187 R CA 1.592 57.495 56.100 -0.328 0.000 0.960 187 R CB -0.423 29.574 30.300 -0.504 0.000 0.856 187 R HN 0.204 nan 8.270 nan 0.000 0.436 188 F N -0.252 119.548 119.950 -0.251 0.000 2.234 188 F HA -0.135 4.392 4.527 0.001 0.000 0.299 188 F C 2.440 178.114 175.800 -0.211 0.000 1.087 188 F CA 1.517 59.307 58.000 -0.350 0.000 1.340 188 F CB -0.582 38.224 39.000 -0.324 0.000 1.031 188 F HN 0.150 nan 8.300 nan 0.000 0.500 189 H N 0.012 119.083 119.070 0.002 0.000 2.321 189 H HA -0.115 4.442 4.556 0.002 0.000 0.300 189 H C 2.051 177.435 175.328 0.093 0.000 1.087 189 H CA 2.315 58.432 56.048 0.115 0.000 1.319 189 H CB -0.128 29.777 29.762 0.240 0.000 1.379 189 H HN 0.262 nan 8.280 nan 0.000 0.501 190 E N -0.265 119.928 120.200 -0.012 0.000 2.106 190 E HA -0.070 4.281 4.350 0.001 0.000 0.192 190 E C 2.325 178.865 176.600 -0.100 0.000 0.984 190 E CA 0.791 57.151 56.400 -0.067 0.000 0.806 190 E CB -0.121 29.584 29.700 0.009 0.000 0.750 190 E HN 0.608 nan 8.360 nan 0.000 0.458 191 A N 0.473 123.199 122.820 -0.156 0.000 1.933 191 A HA -0.174 4.147 4.320 0.001 0.000 0.218 191 A C 2.299 179.909 177.584 0.043 0.000 1.175 191 A CA 1.798 53.745 52.037 -0.151 0.000 0.628 191 A CB -0.728 17.998 19.000 -0.456 0.000 0.814 191 A HN 0.182 nan 8.150 nan 0.000 0.444 192 T N 0.110 114.701 114.554 0.061 0.000 2.777 192 T HA 0.053 4.404 4.350 0.001 0.000 0.266 192 T C 2.249 176.985 174.700 0.060 0.000 1.040 192 T CA 1.408 63.631 62.100 0.204 0.000 1.141 192 T CB -0.390 68.583 68.868 0.174 0.000 0.868 192 T HN 0.573 nan 8.240 nan 0.000 0.444 193 A N 1.329 124.113 122.820 -0.059 0.000 1.933 193 A HA -0.109 4.212 4.320 0.001 0.000 0.218 193 A C 2.110 179.682 177.584 -0.020 0.000 1.175 193 A CA 1.287 53.279 52.037 -0.074 0.000 0.628 193 A CB -0.508 18.390 19.000 -0.169 0.000 0.814 193 A HN 0.534 nan 8.150 nan 0.000 0.444 194 Q N -1.081 118.713 119.800 -0.010 0.000 2.403 194 Q HA 0.098 4.439 4.340 0.001 0.000 0.203 194 Q C 0.085 176.102 176.000 0.029 0.000 0.932 194 Q CA 0.095 55.901 55.803 0.005 0.000 0.945 194 Q CB 0.007 28.741 28.738 -0.006 0.000 1.045 194 Q HN 0.733 nan 8.270 nan 0.000 0.511 195 N N 0.091 118.826 118.700 0.057 0.000 2.735 195 N HA -0.196 4.545 4.740 0.001 0.000 0.248 195 N C -0.888 174.674 175.510 0.087 0.000 1.083 195 N CA -0.056 53.038 53.050 0.073 0.000 0.703 195 N CB -0.379 38.127 38.487 0.032 0.000 1.005 195 N HN 0.315 nan 8.380 nan 0.000 0.550 196 A N 0.884 123.782 122.820 0.130 0.000 2.511 196 A HA 0.215 4.536 4.320 0.001 0.000 0.242 196 A C -0.301 177.382 177.584 0.165 0.000 1.069 196 A CA -0.706 51.400 52.037 0.115 0.000 0.763 196 A CB 0.320 19.362 19.000 0.069 0.000 1.001 196 A HN 0.305 nan 8.150 nan 0.000 0.498 197 P HA -0.080 nan 4.420 nan 0.000 0.216 197 P C -0.084 177.286 177.300 0.117 0.000 1.150 197 P CA 1.709 64.846 63.100 0.062 0.000 0.837 197 P CB -0.117 31.602 31.700 0.032 0.000 0.786 198 D N -2.201 118.289 120.400 0.150 0.000 2.615 198 D HA 0.348 4.989 4.640 0.001 0.000 0.267 198 D C -1.358 174.980 176.300 0.063 0.000 1.236 198 D CA -1.153 52.950 54.000 0.172 0.000 0.839 198 D CB 1.501 42.348 40.800 0.078 0.000 1.380 198 D HN -0.237 nan 8.370 nan 0.000 0.433 199 V N 0.463 120.371 119.914 -0.009 0.000 2.482 199 V HA 0.393 4.514 4.120 0.001 0.000 0.295 199 V C -0.376 175.552 176.094 -0.276 0.000 1.026 199 V CA -0.829 61.310 62.300 -0.269 0.000 0.856 199 V CB 1.670 33.149 31.823 -0.573 0.000 1.001 199 V HN 0.563 nan 8.190 nan 0.000 0.424 200 V N 5.987 125.703 119.914 -0.330 0.000 2.432 200 V HA 0.462 4.583 4.120 0.001 0.000 0.275 200 V C -0.008 175.757 176.094 -0.549 0.000 1.043 200 V CA -0.412 61.680 62.300 -0.347 0.000 0.925 200 V CB 1.689 33.365 31.823 -0.244 0.000 0.985 200 V HN 0.594 nan 8.190 nan 0.000 0.466 201 V N 4.151 123.737 119.914 -0.547 0.000 2.459 201 V HA 0.394 4.515 4.120 0.001 0.000 0.295 201 V C -0.337 175.665 176.094 -0.154 0.000 1.029 201 V CA -0.917 61.049 62.300 -0.556 0.000 0.874 201 V CB 1.701 33.038 31.823 -0.809 0.000 0.985 201 V HN 0.892 nan 8.190 nan 0.000 0.438 202 W N 3.274 124.528 121.300 -0.076 0.000 2.181 202 W HA 0.514 5.175 4.660 0.001 0.000 0.335 202 W C 1.003 177.597 176.519 0.126 0.000 1.310 202 W CA 0.730 58.085 57.345 0.017 0.000 1.226 202 W CB 0.745 30.208 29.460 0.006 0.000 1.155 202 W HN 1.061 nan 8.180 nan 0.000 0.565 203 G N 0.413 109.455 108.800 0.404 0.000 2.566 203 G HA2 -0.212 3.749 3.960 0.001 0.000 0.599 203 G HA3 -0.212 3.749 3.960 0.001 0.000 0.599 203 G C 0.398 175.506 174.900 0.346 0.000 1.292 203 G CA -0.239 45.047 45.100 0.309 0.000 0.922 203 G HN 0.866 nan 8.290 nan 0.000 0.514 204 S N -1.207 114.603 115.700 0.184 0.000 2.503 204 S HA 0.423 4.894 4.470 0.001 0.000 0.217 204 S C 2.287 176.749 174.600 -0.230 0.000 0.999 204 S CA 1.455 59.693 58.200 0.063 0.000 0.914 204 S CB 0.464 63.672 63.200 0.013 0.000 0.782 204 S HN 2.916 nan 8.310 nan 0.000 0.520 205 G N 1.245 109.852 108.800 -0.322 0.000 2.179 205 G HA2 -0.367 3.594 3.960 0.001 0.000 0.260 205 G HA3 -0.367 3.594 3.960 0.001 0.000 0.260 205 G C 1.024 175.704 174.900 -0.367 0.000 0.977 205 G CA 1.100 45.714 45.100 -0.811 0.000 0.641 205 G HN 1.069 nan 8.290 nan 0.000 0.533 206 T N -1.390 113.047 114.554 -0.194 0.000 2.985 206 T HA 0.227 4.577 4.350 0.001 0.000 0.266 206 T C -0.621 174.048 174.700 -0.052 0.000 1.076 206 T CA 0.795 62.830 62.100 -0.108 0.000 1.135 206 T CB -0.534 68.292 68.868 -0.070 0.000 0.890 206 T HN 0.478 nan 8.240 nan 0.000 0.480 207 P HA 0.242 nan 4.420 nan 0.000 0.268 207 P C -0.588 176.719 177.300 0.011 0.000 1.205 207 P CA 0.094 63.196 63.100 0.003 0.000 0.771 207 P CB 0.489 32.205 31.700 0.027 0.000 0.858 208 M N 3.242 122.843 119.600 0.001 0.000 2.300 208 M HA 0.397 4.878 4.480 0.001 0.000 0.348 208 M C 0.590 176.870 176.300 -0.034 0.000 1.151 208 M CA -0.326 54.973 55.300 -0.002 0.000 1.046 208 M CB 1.393 33.986 32.600 -0.012 0.000 1.647 208 M HN 0.160 nan 8.290 nan 0.000 0.451 209 R N 1.299 121.763 120.500 -0.060 0.000 2.867 209 R HA 0.539 4.880 4.340 0.001 0.000 0.268 209 R C -1.173 174.862 176.300 -0.441 0.000 1.014 209 R CA -0.816 55.126 56.100 -0.263 0.000 0.946 209 R CB 1.866 31.976 30.300 -0.317 0.000 1.208 209 R HN 0.697 nan 8.270 nan 0.000 0.477 210 E N 1.300 121.107 120.200 -0.655 0.000 2.199 210 E HA 0.536 4.887 4.350 0.001 0.000 0.269 210 E C -1.307 174.801 176.600 -0.819 0.000 0.899 210 E CA -0.417 55.679 56.400 -0.507 0.000 0.772 210 E CB 1.065 30.615 29.700 -0.249 0.000 1.155 210 E HN 0.257 nan 8.360 nan 0.000 0.408 211 F N 3.030 123.012 119.950 0.052 0.000 2.565 211 F HA 0.499 5.027 4.527 0.001 0.000 0.313 211 F C -0.734 175.193 175.800 0.210 0.000 1.091 211 F CA -0.920 57.154 58.000 0.123 0.000 0.915 211 F CB 1.721 40.755 39.000 0.057 0.000 1.208 211 F HN 0.340 nan 8.300 nan 0.000 0.453 212 L N 2.825 124.303 121.223 0.425 0.000 2.410 212 L HA 0.465 4.806 4.340 0.001 0.000 0.270 212 L C -0.724 176.207 176.870 0.101 0.000 0.983 212 L CA -0.394 54.609 54.840 0.271 0.000 0.822 212 L CB 1.282 43.422 42.059 0.135 0.000 1.285 212 L HN 0.641 nan 8.230 nan 0.000 0.409 213 H N 3.442 122.428 119.070 -0.140 0.000 2.732 213 H HA 0.061 4.618 4.556 0.001 0.000 0.351 213 H C 0.837 176.007 175.328 -0.264 0.000 1.090 213 H CA 0.888 56.583 56.048 -0.589 0.000 1.431 213 H CB 1.899 31.438 29.762 -0.371 0.000 1.447 213 H HN 0.666 nan 8.280 nan 0.000 0.582 214 V N 4.766 124.355 119.914 -0.541 0.000 2.568 214 V HA -0.223 3.898 4.120 0.001 0.000 0.253 214 V C 1.265 177.369 176.094 0.016 0.000 1.072 214 V CA 2.280 64.446 62.300 -0.224 0.000 1.084 214 V CB -0.183 31.460 31.823 -0.299 0.000 0.676 214 V HN 0.717 nan 8.190 nan 0.000 0.469 215 D N -0.528 120.048 120.400 0.293 0.000 2.194 215 D HA -0.098 4.542 4.640 0.001 0.000 0.204 215 D C 1.872 178.289 176.300 0.196 0.000 0.964 215 D CA 1.076 55.203 54.000 0.211 0.000 0.846 215 D CB -0.195 40.713 40.800 0.180 0.000 0.962 215 D HN 0.445 nan 8.370 nan 0.000 0.490 216 D N -0.009 120.547 120.400 0.260 0.000 2.149 216 D HA -0.101 4.540 4.640 0.001 0.000 0.201 216 D C 1.975 178.433 176.300 0.262 0.000 0.972 216 D CA 0.422 54.657 54.000 0.392 0.000 0.835 216 D CB -0.064 41.015 40.800 0.465 0.000 0.966 216 D HN 0.100 nan 8.370 nan 0.000 0.476 217 M N 1.248 120.911 119.600 0.104 0.000 2.065 217 M HA -0.116 4.364 4.480 0.001 0.000 0.259 217 M C 1.961 178.211 176.300 -0.083 0.000 1.069 217 M CA 1.854 57.130 55.300 -0.040 0.000 1.110 217 M CB -0.678 31.894 32.600 -0.047 0.000 1.328 217 M HN -0.050 nan 8.290 nan 0.000 0.405 218 A N -0.119 122.683 122.820 -0.030 0.000 1.908 218 A HA -0.004 4.317 4.320 0.001 0.000 0.218 218 A C 2.418 179.985 177.584 -0.027 0.000 1.181 218 A CA 2.444 54.453 52.037 -0.047 0.000 0.627 218 A CB -1.560 17.417 19.000 -0.039 0.000 0.818 218 A HN 0.726 nan 8.150 nan 0.000 0.445 219 A N -0.252 122.600 122.820 0.054 0.000 1.877 219 A HA 0.167 4.488 4.320 0.001 0.000 0.216 219 A C 2.525 180.067 177.584 -0.069 0.000 1.186 219 A CA 2.137 54.261 52.037 0.146 0.000 0.620 219 A CB -1.048 18.198 19.000 0.410 0.000 0.822 219 A HN 1.091 nan 8.150 nan 0.000 0.443 220 A N -0.595 121.878 122.820 -0.578 0.000 1.902 220 A HA -0.059 4.262 4.320 0.001 0.000 0.217 220 A C 2.443 179.767 177.584 -0.433 0.000 1.181 220 A CA 2.044 53.321 52.037 -1.266 0.000 0.623 220 A CB -0.882 17.076 19.000 -1.737 0.000 0.818 220 A HN 0.448 nan 8.150 nan 0.000 0.443 221 S N -0.066 115.500 115.700 -0.223 0.000 2.353 221 S HA -0.152 4.319 4.470 0.001 0.000 0.222 221 S C 1.803 176.480 174.600 0.127 0.000 1.035 221 S CA 1.658 59.846 58.200 -0.020 0.000 1.025 221 S CB -0.511 62.709 63.200 0.034 0.000 0.902 221 S HN 0.551 nan 8.310 nan 0.000 0.440 222 I N 0.563 121.214 120.570 0.135 0.000 2.315 222 I HA -0.202 3.969 4.170 0.001 0.000 0.248 222 I C 2.413 178.627 176.117 0.162 0.000 1.117 222 I CA 1.497 62.921 61.300 0.207 0.000 1.404 222 I CB -0.410 37.658 38.000 0.113 0.000 1.071 222 I HN 0.366 nan 8.210 nan 0.000 0.419 223 H N 0.746 119.833 119.070 0.028 0.000 2.293 223 H HA -0.146 4.411 4.556 0.001 0.000 0.300 223 H C 2.205 177.563 175.328 0.050 0.000 1.082 223 H CA 2.187 58.270 56.048 0.058 0.000 1.308 223 H CB -0.101 29.688 29.762 0.045 0.000 1.375 223 H HN 0.009 nan 8.280 nan 0.000 0.495 224 V N 0.566 120.553 119.914 0.122 0.000 2.343 224 V HA -0.288 3.833 4.120 0.001 0.000 0.247 224 V C 2.604 178.681 176.094 -0.029 0.000 1.051 224 V CA 1.959 64.309 62.300 0.083 0.000 1.036 224 V CB -0.662 31.225 31.823 0.107 0.000 0.654 224 V HN 0.518 nan 8.190 nan 0.000 0.451 225 M N 0.675 120.253 119.600 -0.037 0.000 2.108 225 M HA -0.182 4.299 4.480 0.001 0.000 0.261 225 M C 1.836 178.078 176.300 -0.096 0.000 1.066 225 M CA 1.866 57.093 55.300 -0.122 0.000 1.107 225 M CB -0.613 31.909 32.600 -0.130 0.000 1.356 225 M HN 0.394 nan 8.290 nan 0.000 0.406 226 E N -0.245 119.930 120.200 -0.042 0.000 2.489 226 E HA 0.046 4.397 4.350 0.001 0.000 0.193 226 E C -0.106 176.458 176.600 -0.060 0.000 1.057 226 E CA -0.395 55.983 56.400 -0.038 0.000 0.866 226 E CB -0.057 29.645 29.700 0.005 0.000 0.916 226 E HN 0.269 nan 8.360 nan 0.000 0.500 227 L N 1.342 122.511 121.223 -0.090 0.000 2.499 227 L HA -0.005 4.336 4.340 0.001 0.000 0.281 227 L C 0.312 177.201 176.870 0.032 0.000 1.234 227 L CA 0.310 55.122 54.840 -0.048 0.000 0.839 227 L CB 0.323 42.391 42.059 0.015 0.000 1.104 227 L HN -0.034 nan 8.230 nan 0.000 0.500 228 A N 2.616 125.474 122.820 0.064 0.000 2.477 228 A HA 0.047 4.368 4.320 0.001 0.000 0.246 228 A C 1.401 179.092 177.584 0.179 0.000 1.078 228 A CA 0.162 52.259 52.037 0.101 0.000 0.770 228 A CB -0.379 18.672 19.000 0.086 0.000 1.011 228 A HN 0.951 nan 8.150 nan 0.000 0.494 229 H N 1.315 120.430 119.070 0.076 0.000 2.353 229 H HA -0.195 4.362 4.556 0.002 0.000 0.298 229 H C 1.438 176.883 175.328 0.196 0.000 1.103 229 H CA 2.476 58.602 56.048 0.130 0.000 1.293 229 H CB 0.376 30.184 29.762 0.078 0.000 1.372 229 H HN 0.936 nan 8.280 nan 0.000 0.501 230 E N -0.142 120.114 120.200 0.094 0.000 2.150 230 E HA -0.108 4.243 4.350 0.001 0.000 0.193 230 E C 2.451 179.070 176.600 0.031 0.000 0.985 230 E CA 1.094 57.502 56.400 0.013 0.000 0.814 230 E CB 0.047 29.771 29.700 0.040 0.000 0.752 230 E HN 0.238 nan 8.360 nan 0.000 0.466 231 V N 0.196 120.162 119.914 0.088 0.000 2.358 231 V HA -0.198 3.923 4.120 0.001 0.000 0.246 231 V C 1.912 178.078 176.094 0.120 0.000 1.047 231 V CA 1.657 64.013 62.300 0.092 0.000 1.035 231 V CB -0.527 31.361 31.823 0.108 0.000 0.658 231 V HN 0.438 nan 8.190 nan 0.000 0.452 232 W N 0.659 121.947 121.300 -0.020 0.000 2.379 232 W HA -0.132 4.529 4.660 0.002 0.000 0.307 232 W C 2.144 178.630 176.519 -0.056 0.000 1.200 232 W CA 1.553 58.890 57.345 -0.014 0.000 1.297 232 W CB -0.302 29.173 29.460 0.025 0.000 1.140 232 W HN 0.131 nan 8.180 nan 0.000 0.507 233 L N 0.419 121.623 121.223 -0.032 0.000 2.079 233 L HA -0.234 4.106 4.340 0.001 0.000 0.210 233 L C 2.544 179.267 176.870 -0.244 0.000 1.081 233 L CA 1.968 56.659 54.840 -0.249 0.000 0.752 233 L CB -0.952 40.990 42.059 -0.194 0.000 0.896 233 L HN 0.116 nan 8.230 nan 0.000 0.433 234 E N 0.550 120.664 120.200 -0.144 0.000 2.204 234 E HA -0.189 4.162 4.350 0.001 0.000 0.194 234 E C 0.965 177.485 176.600 -0.132 0.000 0.989 234 E CA 1.087 57.423 56.400 -0.107 0.000 0.824 234 E CB 0.142 29.814 29.700 -0.047 0.000 0.756 234 E HN 0.535 nan 8.360 nan 0.000 0.477 235 N N -0.168 118.424 118.700 -0.180 0.000 2.214 235 N HA 0.034 4.775 4.740 0.001 0.000 0.214 235 N C -0.826 174.512 175.510 -0.287 0.000 1.132 235 N CA 0.272 53.215 53.050 -0.179 0.000 0.856 235 N CB 1.311 39.739 38.487 -0.099 0.000 1.020 235 N HN 0.105 nan 8.380 nan 0.000 0.509 236 T N -3.477 110.826 114.554 -0.417 0.000 2.778 236 T HA 0.517 4.868 4.350 0.001 0.000 0.293 236 T C -1.063 173.416 174.700 -0.368 0.000 1.144 236 T CA -0.883 60.932 62.100 -0.476 0.000 1.010 236 T CB 2.049 70.388 68.868 -0.882 0.000 1.325 236 T HN -0.225 nan 8.240 nan 0.000 0.515 237 Q N 0.258 119.883 119.800 -0.292 0.000 2.387 237 Q HA 0.461 4.801 4.340 0.001 0.000 0.273 237 Q C -2.163 173.748 176.000 -0.148 0.000 1.089 237 Q CA -2.332 53.361 55.803 -0.183 0.000 0.824 237 Q CB 2.483 31.152 28.738 -0.114 0.000 1.367 237 Q HN 0.355 nan 8.270 nan 0.000 0.443 238 P HA -0.147 nan 4.420 nan 0.000 0.217 238 P C 0.318 177.633 177.300 0.025 0.000 1.148 238 P CA 1.605 64.698 63.100 -0.011 0.000 0.828 238 P CB 0.272 31.971 31.700 -0.003 0.000 0.783 239 M N -2.178 117.426 119.600 0.008 0.000 2.475 239 M HA 0.209 4.690 4.480 0.001 0.000 0.283 239 M C -0.002 176.329 176.300 0.053 0.000 1.165 239 M CA 0.006 55.326 55.300 0.033 0.000 0.976 239 M CB 0.656 33.267 32.600 0.018 0.000 1.428 239 M HN -0.163 nan 8.290 nan 0.000 0.495 240 L N 0.214 121.455 121.223 0.031 0.000 2.481 240 L HA 0.235 4.576 4.340 0.001 0.000 0.263 240 L C 0.837 177.675 176.870 -0.055 0.000 1.537 240 L CA 0.135 54.997 54.840 0.036 0.000 0.741 240 L CB 0.539 42.589 42.059 -0.016 0.000 0.974 240 L HN 0.091 nan 8.230 nan 0.000 0.519 241 S N -1.645 114.090 115.700 0.058 0.000 2.517 241 S HA 0.093 4.564 4.470 0.001 0.000 0.214 241 S C 0.754 175.444 174.600 0.149 0.000 0.991 241 S CA 0.296 58.511 58.200 0.024 0.000 0.906 241 S CB -0.632 62.696 63.200 0.212 0.000 0.789 241 S HN 0.714 nan 8.310 nan 0.000 0.513 242 H N 0.367 119.519 119.070 0.135 0.000 2.679 242 H HA 0.644 5.200 4.556 0.001 0.000 0.369 242 H C -0.502 174.903 175.328 0.127 0.000 1.178 242 H CA -0.731 55.415 56.048 0.164 0.000 1.419 242 H CB 0.331 30.171 29.762 0.130 0.000 1.458 242 H HN 0.188 nan 8.280 nan 0.000 0.605 243 I N 2.188 122.869 120.570 0.184 0.000 2.447 243 I HA 0.133 4.303 4.170 0.001 0.000 0.287 243 I C -0.567 175.614 176.117 0.107 0.000 1.023 243 I CA -0.999 60.354 61.300 0.088 0.000 1.083 243 I CB 1.505 39.575 38.000 0.117 0.000 1.245 243 I HN 0.655 nan 8.210 nan 0.000 0.434 244 N N 5.137 123.886 118.700 0.082 0.000 2.492 244 N HA 0.214 4.955 4.740 0.001 0.000 0.262 244 N C -0.766 174.752 175.510 0.014 0.000 1.202 244 N CA 0.065 53.165 53.050 0.084 0.000 0.926 244 N CB 1.436 39.952 38.487 0.047 0.000 1.078 244 N HN 0.192 nan 8.380 nan 0.000 0.454 245 V N 0.869 120.787 119.914 0.006 0.000 2.444 245 V HA 0.872 4.992 4.120 0.001 0.000 0.294 245 V C 0.702 176.798 176.094 0.002 0.000 1.022 245 V CA -0.516 61.763 62.300 -0.035 0.000 0.850 245 V CB 1.166 32.922 31.823 -0.111 0.000 0.992 245 V HN 0.857 nan 8.190 nan 0.000 0.426 246 G N 2.755 111.583 108.800 0.047 0.000 2.427 246 G HA2 0.448 4.409 3.960 0.001 0.000 0.306 246 G HA3 0.448 4.409 3.960 0.001 0.000 0.306 246 G C 0.376 175.283 174.900 0.012 0.000 1.280 246 G CA 0.420 45.537 45.100 0.029 0.000 0.837 246 G HN 0.645 nan 8.290 nan 0.000 0.482 247 T N -3.462 111.011 114.554 -0.135 0.000 3.040 247 T HA 0.402 4.753 4.350 0.001 0.000 0.252 247 T C 2.028 176.698 174.700 -0.051 0.000 1.064 247 T CA 1.516 63.386 62.100 -0.382 0.000 1.110 247 T CB 0.281 68.822 68.868 -0.547 0.000 0.921 247 T HN 2.586 nan 8.240 nan 0.000 0.480 248 G N 0.883 109.661 108.800 -0.037 0.000 2.184 248 G HA2 -0.226 3.735 3.960 0.001 0.000 0.264 248 G HA3 -0.226 3.735 3.960 0.001 0.000 0.264 248 G C 0.071 174.988 174.900 0.028 0.000 0.975 248 G CA 0.160 45.261 45.100 0.001 0.000 0.642 248 G HN 0.768 nan 8.290 nan 0.000 0.536 249 V N 2.351 122.280 119.914 0.025 0.000 2.435 249 V HA 0.605 4.725 4.120 0.001 0.000 0.290 249 V C -0.120 175.984 176.094 0.017 0.000 1.030 249 V CA -0.228 62.101 62.300 0.048 0.000 0.881 249 V CB 1.755 33.637 31.823 0.099 0.000 0.983 249 V HN 0.486 nan 8.190 nan 0.000 0.445 250 D N 3.322 123.732 120.400 0.015 0.000 2.299 250 D HA 0.702 5.343 4.640 0.001 0.000 0.243 250 D C -0.437 175.886 176.300 0.038 0.000 0.982 250 D CA -0.638 53.361 54.000 -0.001 0.000 0.924 250 D CB 1.833 42.615 40.800 -0.029 0.000 1.238 250 D HN 0.768 nan 8.370 nan 0.000 0.484 251 C N -0.796 118.540 119.300 0.059 0.000 3.086 251 C HA 0.845 5.306 4.460 0.001 0.000 0.311 251 C C 0.309 175.351 174.990 0.087 0.000 1.260 251 C CA -0.581 58.485 59.018 0.080 0.000 1.426 251 C CB 0.899 28.709 27.740 0.115 0.000 1.826 251 C HN 0.828 nan 8.230 nan 0.000 0.474 252 T N 0.793 115.376 114.554 0.048 0.000 2.856 252 T HA 0.284 4.635 4.350 0.001 0.000 0.306 252 T C 1.261 175.995 174.700 0.057 0.000 1.062 252 T CA -0.417 61.697 62.100 0.023 0.000 1.083 252 T CB 0.365 69.209 68.868 -0.039 0.000 0.984 252 T HN 0.606 nan 8.240 nan 0.000 0.542 253 I N 0.768 121.367 120.570 0.049 0.000 2.361 253 I HA -0.077 4.094 4.170 0.001 0.000 0.251 253 I C 2.626 178.808 176.117 0.109 0.000 1.133 253 I CA 1.303 62.677 61.300 0.123 0.000 1.413 253 I CB -1.445 36.660 38.000 0.174 0.000 1.073 253 I HN 0.796 nan 8.210 nan 0.000 0.424 254 R N 1.732 122.153 120.500 -0.131 0.000 2.073 254 R HA -0.208 4.133 4.340 0.001 0.000 0.234 254 R C 2.203 178.524 176.300 0.034 0.000 1.134 254 R CA 2.009 58.011 56.100 -0.164 0.000 0.952 254 R CB -0.566 29.502 30.300 -0.387 0.000 0.850 254 R HN 0.427 nan 8.270 nan 0.000 0.433 255 E N -0.228 119.974 120.200 0.004 0.000 2.110 255 E HA -0.202 4.149 4.350 0.001 0.000 0.193 255 E C 1.871 178.478 176.600 0.011 0.000 0.988 255 E CA 1.263 57.672 56.400 0.014 0.000 0.804 255 E CB -0.143 29.567 29.700 0.017 0.000 0.745 255 E HN 0.361 nan 8.360 nan 0.000 0.458 256 L N 0.854 122.093 121.223 0.026 0.000 1.994 256 L HA -0.096 4.245 4.340 0.001 0.000 0.208 256 L C 2.327 179.167 176.870 -0.050 0.000 1.071 256 L CA 2.306 57.121 54.840 -0.041 0.000 0.745 256 L CB -0.783 41.239 42.059 -0.061 0.000 0.892 256 L HN 0.174 nan 8.230 nan 0.000 0.431 257 A N -1.170 121.692 122.820 0.070 0.000 1.883 257 A HA -0.280 4.041 4.320 0.001 0.000 0.217 257 A C 2.260 179.757 177.584 -0.144 0.000 1.186 257 A CA 1.877 53.967 52.037 0.088 0.000 0.624 257 A CB -0.766 18.446 19.000 0.353 0.000 0.822 257 A HN 0.570 nan 8.150 nan 0.000 0.444 258 Q N -0.595 119.184 119.800 -0.036 0.000 2.124 258 Q HA -0.090 4.251 4.340 0.001 0.000 0.202 258 Q C 2.167 178.072 176.000 -0.157 0.000 0.977 258 Q CA 2.233 57.986 55.803 -0.084 0.000 0.850 258 Q CB -0.755 27.984 28.738 0.002 0.000 0.901 258 Q HN 0.676 nan 8.270 nan 0.000 0.429 259 T N 0.177 114.651 114.554 -0.134 0.000 2.812 259 T HA -0.010 4.341 4.350 0.001 0.000 0.264 259 T C 1.757 176.334 174.700 -0.206 0.000 1.042 259 T CA 0.971 62.991 62.100 -0.133 0.000 1.140 259 T CB -0.143 68.671 68.868 -0.091 0.000 0.870 259 T HN 0.211 nan 8.240 nan 0.000 0.445 260 I N 1.491 121.892 120.570 -0.282 0.000 2.226 260 I HA -0.194 3.976 4.170 0.001 0.000 0.245 260 I C 2.970 178.772 176.117 -0.525 0.000 1.100 260 I CA 1.091 62.180 61.300 -0.352 0.000 1.374 260 I CB -0.540 37.285 38.000 -0.292 0.000 1.057 260 I HN 0.196 nan 8.210 nan 0.000 0.413 261 A N 0.933 123.265 122.820 -0.814 0.000 1.892 261 A HA -0.303 4.018 4.320 0.001 0.000 0.218 261 A C 2.418 179.839 177.584 -0.272 0.000 1.188 261 A CA 2.246 53.850 52.037 -0.722 0.000 0.631 261 A CB -0.628 18.015 19.000 -0.595 0.000 0.822 261 A HN 0.404 nan 8.150 nan 0.000 0.447 262 K N -0.355 119.917 120.400 -0.213 0.000 2.026 262 K HA -0.099 4.222 4.320 0.001 0.000 0.208 262 K C 1.837 178.377 176.600 -0.099 0.000 1.048 262 K CA 1.704 57.921 56.287 -0.116 0.000 0.929 262 K CB -0.361 32.086 32.500 -0.088 0.000 0.713 262 K HN 0.206 nan 8.250 nan 0.000 0.439 263 V N 1.090 120.925 119.914 -0.131 0.000 2.392 263 V HA -0.215 3.906 4.120 0.001 0.000 0.249 263 V C 2.244 178.242 176.094 -0.160 0.000 1.059 263 V CA 1.556 63.794 62.300 -0.103 0.000 1.051 263 V CB -0.063 31.694 31.823 -0.111 0.000 0.658 263 V HN 0.211 nan 8.190 nan 0.000 0.455 264 V N -0.211 119.527 119.914 -0.294 0.000 3.129 264 V HA 0.251 4.371 4.120 0.001 0.000 0.259 264 V C 1.735 177.811 176.094 -0.030 0.000 1.116 264 V CA 1.225 63.312 62.300 -0.356 0.000 1.127 264 V CB -0.290 31.284 31.823 -0.415 0.000 0.742 264 V HN 0.769 nan 8.190 nan 0.000 0.474 265 G N -0.513 108.282 108.800 -0.007 0.000 2.137 265 G HA2 -0.322 3.639 3.960 0.001 0.000 0.237 265 G HA3 -0.322 3.639 3.960 0.001 0.000 0.237 265 G C -0.059 174.889 174.900 0.079 0.000 1.002 265 G CA 0.109 45.233 45.100 0.041 0.000 0.702 265 G HN 0.499 nan 8.290 nan 0.000 0.515 266 Y N 1.269 121.536 120.300 -0.056 0.000 2.465 266 Y HA 0.522 5.072 4.550 0.002 0.000 0.331 266 Y C 1.200 177.088 175.900 -0.021 0.000 1.102 266 Y CA -0.529 57.562 58.100 -0.014 0.000 1.358 266 Y CB 0.847 39.325 38.460 0.030 0.000 1.213 266 Y HN -0.001 nan 8.280 nan 0.000 0.525 267 K N 4.291 124.365 120.400 -0.543 0.000 2.353 267 K HA 0.220 4.541 4.320 0.001 0.000 0.195 267 K C 0.903 177.112 176.600 -0.652 0.000 1.031 267 K CA 0.496 56.510 56.287 -0.456 0.000 1.079 267 K CB 0.369 32.726 32.500 -0.239 0.000 0.857 267 K HN 0.875 nan 8.250 nan 0.000 0.535 268 G N 1.014 108.975 108.800 -1.399 0.000 2.486 268 G HA2 0.158 4.119 3.960 0.001 0.000 0.272 268 G HA3 0.158 4.119 3.960 0.001 0.000 0.272 268 G C -0.329 174.362 174.900 -0.349 0.000 1.426 268 G CA -0.451 44.156 45.100 -0.820 0.000 1.058 268 G HN 0.054 nan 8.290 nan 0.000 0.531 269 R N -1.324 119.192 120.500 0.026 0.000 2.474 269 R HA 0.430 4.770 4.340 0.001 0.000 0.295 269 R C -1.030 175.432 176.300 0.269 0.000 0.980 269 R CA -0.586 55.588 56.100 0.123 0.000 0.934 269 R CB 2.017 32.359 30.300 0.070 0.000 1.101 269 R HN 0.204 nan 8.270 nan 0.000 0.469 270 V N 4.264 124.320 119.914 0.236 0.000 2.364 270 V HA 0.242 4.363 4.120 0.001 0.000 0.272 270 V C -0.077 176.086 176.094 0.115 0.000 1.036 270 V CA -0.497 61.932 62.300 0.215 0.000 0.880 270 V CB 1.514 33.487 31.823 0.250 0.000 0.991 270 V HN 0.423 nan 8.190 nan 0.000 0.460 271 V N 5.775 125.682 119.914 -0.012 0.000 2.495 271 V HA 0.509 4.630 4.120 0.001 0.000 0.298 271 V C -0.655 175.355 176.094 -0.141 0.000 1.031 271 V CA -0.612 61.694 62.300 0.010 0.000 0.871 271 V CB 1.770 33.607 31.823 0.025 0.000 0.988 271 V HN 0.643 nan 8.190 nan 0.000 0.432 272 F N 2.450 122.449 119.950 0.081 0.000 2.404 272 F HA 0.384 4.911 4.527 0.001 0.000 0.354 272 F C 0.474 176.346 175.800 0.120 0.000 1.122 272 F CA -0.470 57.589 58.000 0.098 0.000 1.080 272 F CB 1.286 40.337 39.000 0.086 0.000 1.131 272 F HN 0.450 nan 8.300 nan 0.000 0.471 273 D N 3.532 124.104 120.400 0.287 0.000 2.422 273 D HA 0.244 4.885 4.640 0.001 0.000 0.227 273 D C 0.740 177.182 176.300 0.236 0.000 1.190 273 D CA 0.050 54.213 54.000 0.272 0.000 0.905 273 D CB 1.327 42.368 40.800 0.403 0.000 1.034 273 D HN 0.633 nan 8.370 nan 0.000 0.507 274 A N 2.810 125.734 122.820 0.173 0.000 2.239 274 A HA -0.066 4.255 4.320 0.001 0.000 0.209 274 A C 1.877 179.497 177.584 0.060 0.000 1.171 274 A CA 0.828 52.936 52.037 0.119 0.000 0.768 274 A CB -0.284 18.771 19.000 0.093 0.000 0.790 274 A HN 0.512 nan 8.150 nan 0.000 0.478 275 S N -0.746 114.976 115.700 0.037 0.000 2.603 275 S HA 0.103 4.574 4.470 0.001 0.000 0.220 275 S C 0.621 175.176 174.600 -0.075 0.000 0.967 275 S CA -0.022 58.166 58.200 -0.020 0.000 0.920 275 S CB 0.026 63.205 63.200 -0.034 0.000 0.773 275 S HN 0.286 nan 8.310 nan 0.000 0.529 276 K N 2.967 123.327 120.400 -0.067 0.000 2.123 276 K HA 0.497 4.818 4.320 0.001 0.000 0.259 276 K C -2.791 173.792 176.600 -0.028 0.000 0.960 276 K CA -2.530 53.678 56.287 -0.132 0.000 0.872 276 K CB 0.928 33.302 32.500 -0.210 0.000 1.079 276 K HN 0.161 nan 8.250 nan 0.000 0.440 277 P HA 0.144 nan 4.420 nan 0.000 0.274 277 P C -0.699 176.623 177.300 0.037 0.000 1.231 277 P CA -0.173 62.926 63.100 -0.002 0.000 0.790 277 P CB 0.860 32.548 31.700 -0.020 0.000 0.951 278 D N 0.186 120.611 120.400 0.042 0.000 2.387 278 D HA 0.400 5.041 4.640 0.001 0.000 0.255 278 D C 0.973 177.299 176.300 0.044 0.000 1.081 278 D CA -0.189 53.846 54.000 0.058 0.000 0.994 278 D CB 1.261 42.090 40.800 0.047 0.000 1.127 278 D HN 0.424 nan 8.370 nan 0.000 0.513 279 G N -0.843 107.987 108.800 0.050 0.000 2.630 279 G HA2 0.354 4.315 3.960 0.001 0.000 0.223 279 G HA3 0.354 4.315 3.960 0.001 0.000 0.223 279 G C -0.216 174.701 174.900 0.027 0.000 1.434 279 G CA -0.338 44.786 45.100 0.039 0.000 1.057 279 G HN 0.467 nan 8.290 nan 0.000 0.570 280 T N -0.706 113.862 114.554 0.023 0.000 2.932 280 T HA 0.238 4.589 4.350 0.001 0.000 0.312 280 T C -1.611 173.095 174.700 0.010 0.000 1.071 280 T CA -0.654 61.454 62.100 0.014 0.000 1.128 280 T CB 1.369 70.243 68.868 0.011 0.000 0.984 280 T HN 0.132 nan 8.240 nan 0.000 0.549 281 P HA 0.014 nan 4.420 nan 0.000 0.218 281 P C 0.479 177.775 177.300 -0.007 0.000 1.148 281 P CA 0.990 64.090 63.100 -0.001 0.000 0.822 281 P CB 0.230 31.927 31.700 -0.004 0.000 0.784 282 R N -1.194 119.299 120.500 -0.012 0.000 2.643 282 R HA 0.497 4.838 4.340 0.001 0.000 0.269 282 R C -1.509 174.771 176.300 -0.034 0.000 1.037 282 R CA -0.764 55.321 56.100 -0.024 0.000 0.894 282 R CB 1.476 31.761 30.300 -0.025 0.000 1.238 282 R HN -0.307 nan 8.270 nan 0.000 0.459 283 K N 5.388 125.756 120.400 -0.054 0.000 2.690 283 K HA 0.336 4.657 4.320 0.001 0.000 0.264 283 K C -1.955 174.586 176.600 -0.098 0.000 1.040 283 K CA -0.588 55.660 56.287 -0.065 0.000 0.946 283 K CB 0.873 33.344 32.500 -0.048 0.000 1.268 283 K HN 0.573 nan 8.250 nan 0.000 0.473 284 L N 1.725 122.889 121.223 -0.097 0.000 2.540 284 L HA 0.622 4.962 4.340 0.001 0.000 0.256 284 L C -1.704 175.097 176.870 -0.115 0.000 1.001 284 L CA -1.249 53.526 54.840 -0.108 0.000 0.843 284 L CB 1.568 43.570 42.059 -0.095 0.000 1.436 284 L HN 0.370 nan 8.230 nan 0.000 0.410 285 L N 1.095 122.253 121.223 -0.108 0.000 2.379 285 L HA 0.430 4.770 4.340 0.001 0.000 0.269 285 L C -0.358 176.442 176.870 -0.118 0.000 1.084 285 L CA -0.400 54.365 54.840 -0.124 0.000 0.802 285 L CB 1.131 43.146 42.059 -0.073 0.000 1.175 285 L HN 0.642 nan 8.230 nan 0.000 0.448 286 D N 1.599 121.918 120.400 -0.136 0.000 2.347 286 D HA 0.168 4.809 4.640 0.001 0.000 0.235 286 D C 0.338 176.554 176.300 -0.139 0.000 1.149 286 D CA -0.299 53.629 54.000 -0.120 0.000 0.850 286 D CB 1.721 42.453 40.800 -0.114 0.000 1.061 286 D HN 0.298 nan 8.370 nan 0.000 0.487 287 V N 1.651 121.446 119.914 -0.199 0.000 3.249 287 V HA 0.121 4.242 4.120 0.001 0.000 0.338 287 V C 1.672 177.516 176.094 -0.417 0.000 1.363 287 V CA -0.246 61.866 62.300 -0.313 0.000 1.205 287 V CB -0.304 31.269 31.823 -0.416 0.000 1.164 287 V HN 0.370 nan 8.190 nan 0.000 0.458 288 T N 0.867 115.289 114.554 -0.221 0.000 2.635 288 T HA -0.264 4.087 4.350 0.001 0.000 0.267 288 T C 1.894 176.550 174.700 -0.072 0.000 1.040 288 T CA 2.620 64.654 62.100 -0.109 0.000 1.156 288 T CB -0.289 68.550 68.868 -0.048 0.000 0.863 288 T HN 0.581 nan 8.240 nan 0.000 0.430 289 R N 0.164 120.618 120.500 -0.077 0.000 2.103 289 R HA -0.109 4.232 4.340 0.001 0.000 0.242 289 R C 2.406 178.702 176.300 -0.008 0.000 1.142 289 R CA 1.352 57.425 56.100 -0.045 0.000 0.960 289 R CB -0.472 29.785 30.300 -0.070 0.000 0.858 289 R HN 0.286 nan 8.270 nan 0.000 0.439 290 L N 0.059 121.258 121.223 -0.040 0.000 2.056 290 L HA -0.143 4.198 4.340 0.001 0.000 0.207 290 L C 1.780 178.706 176.870 0.093 0.000 1.078 290 L CA 1.915 56.774 54.840 0.032 0.000 0.749 290 L CB -0.516 41.546 42.059 0.005 0.000 0.901 290 L HN 0.274 nan 8.230 nan 0.000 0.433 291 H N -1.350 117.645 119.070 -0.124 0.000 2.389 291 H HA -0.124 4.433 4.556 0.001 0.000 0.299 291 H C 2.014 177.309 175.328 -0.056 0.000 1.081 291 H CA 1.149 56.997 56.048 -0.333 0.000 1.345 291 H CB 0.183 29.705 29.762 -0.400 0.000 1.393 291 H HN 0.509 nan 8.280 nan 0.000 0.520 292 Q N 0.434 120.318 119.800 0.139 0.000 2.291 292 Q HA -0.059 4.282 4.340 0.001 0.000 0.205 292 Q C 1.652 177.742 176.000 0.150 0.000 0.970 292 Q CA 0.565 56.447 55.803 0.130 0.000 0.876 292 Q CB 0.225 29.011 28.738 0.081 0.000 0.935 292 Q HN 0.515 nan 8.270 nan 0.000 0.455 293 L N -0.580 120.750 121.223 0.178 0.000 2.612 293 L HA 0.136 4.477 4.340 0.001 0.000 0.230 293 L C 0.911 178.006 176.870 0.374 0.000 1.140 293 L CA 0.256 55.252 54.840 0.259 0.000 0.896 293 L CB -0.090 42.145 42.059 0.295 0.000 1.065 293 L HN 0.357 nan 8.230 nan 0.000 0.447 294 G N -0.546 108.421 108.800 0.279 0.000 2.147 294 G HA2 -0.309 3.652 3.960 0.001 0.000 0.244 294 G HA3 -0.309 3.652 3.960 0.001 0.000 0.244 294 G C -0.429 174.603 174.900 0.220 0.000 1.005 294 G CA -0.065 45.209 45.100 0.290 0.000 0.713 294 G HN 0.417 nan 8.290 nan 0.000 0.515 295 W N -0.038 121.186 121.300 -0.127 0.000 2.632 295 W HA 0.759 5.420 4.660 0.002 0.000 0.328 295 W C -0.920 175.487 176.519 -0.186 0.000 1.044 295 W CA -1.253 55.943 57.345 -0.247 0.000 1.225 295 W CB 1.115 30.262 29.460 -0.522 0.000 1.396 295 W HN 0.066 nan 8.180 nan 0.000 0.499 296 Y N 5.035 124.799 120.300 -0.894 0.000 2.492 296 Y HA 0.208 4.758 4.550 0.001 0.000 0.346 296 Y C 0.664 175.728 175.900 -1.393 0.000 0.997 296 Y CA -1.152 56.464 58.100 -0.807 0.000 1.025 296 Y CB 1.370 39.482 38.460 -0.579 0.000 1.263 296 Y HN 0.420 nan 8.280 nan 0.000 0.454 297 H N 0.806 119.392 119.070 -0.806 0.000 2.690 297 H HA 0.231 4.788 4.556 0.001 0.000 0.365 297 H C -0.574 174.601 175.328 -0.255 0.000 1.142 297 H CA 0.154 55.892 56.048 -0.517 0.000 1.417 297 H CB 1.300 31.074 29.762 0.020 0.000 1.446 297 H HN 0.900 nan 8.280 nan 0.000 0.599 298 E N 1.502 121.620 120.200 -0.136 0.000 2.364 298 E HA 0.203 4.554 4.350 0.001 0.000 0.203 298 E C 0.240 176.825 176.600 -0.025 0.000 0.888 298 E CA -0.103 56.216 56.400 -0.134 0.000 0.989 298 E CB 0.646 30.290 29.700 -0.093 0.000 0.985 298 E HN 0.525 nan 8.360 nan 0.000 0.499 299 I N 3.008 123.628 120.570 0.083 0.000 2.379 299 I HA 0.015 4.186 4.170 0.001 0.000 0.290 299 I C 0.593 176.840 176.117 0.216 0.000 1.063 299 I CA -0.408 60.950 61.300 0.096 0.000 1.351 299 I CB 0.822 38.829 38.000 0.010 0.000 1.410 299 I HN -0.011 nan 8.210 nan 0.000 0.505 300 S N 5.671 121.468 115.700 0.162 0.000 2.632 300 S HA 0.213 4.684 4.470 0.001 0.000 0.267 300 S C 0.927 175.661 174.600 0.224 0.000 1.276 300 S CA -0.757 57.560 58.200 0.195 0.000 0.998 300 S CB 1.498 64.769 63.200 0.118 0.000 0.953 300 S HN 0.591 nan 8.310 nan 0.000 0.547 301 L N 1.494 122.846 121.223 0.215 0.000 1.971 301 L HA -0.103 4.238 4.340 0.001 0.000 0.215 301 L C 2.392 179.342 176.870 0.134 0.000 1.072 301 L CA 2.252 57.205 54.840 0.188 0.000 0.758 301 L CB -1.312 40.814 42.059 0.111 0.000 0.889 301 L HN 0.885 nan 8.230 nan 0.000 0.433 302 E N -0.008 120.246 120.200 0.090 0.000 2.058 302 E HA -0.215 4.135 4.350 0.001 0.000 0.194 302 E C 2.172 178.831 176.600 0.098 0.000 0.997 302 E CA 1.554 57.992 56.400 0.064 0.000 0.801 302 E CB -0.778 28.949 29.700 0.045 0.000 0.746 302 E HN 0.621 nan 8.360 nan 0.000 0.450 303 A N 0.847 123.733 122.820 0.110 0.000 1.902 303 A HA -0.038 4.283 4.320 0.001 0.000 0.217 303 A C 2.492 180.168 177.584 0.154 0.000 1.181 303 A CA 1.732 53.832 52.037 0.106 0.000 0.623 303 A CB -1.267 17.776 19.000 0.073 0.000 0.818 303 A HN 0.353 nan 8.150 nan 0.000 0.443 304 G N -0.394 108.551 108.800 0.241 0.000 2.408 304 G HA2 -0.094 3.867 3.960 0.001 0.000 0.217 304 G HA3 -0.094 3.867 3.960 0.001 0.000 0.217 304 G C 1.536 176.774 174.900 0.564 0.000 1.150 304 G CA 0.945 46.301 45.100 0.426 0.000 0.776 304 G HN 0.423 nan 8.290 nan 0.000 0.542 305 L N 0.481 121.927 121.223 0.372 0.000 2.109 305 L HA 0.036 4.377 4.340 0.001 0.000 0.207 305 L C 3.372 180.397 176.870 0.258 0.000 1.086 305 L CA 0.818 55.806 54.840 0.248 0.000 0.760 305 L CB -0.344 41.732 42.059 0.029 0.000 0.910 305 L HN 0.295 nan 8.230 nan 0.000 0.437 306 A N 0.363 123.312 122.820 0.214 0.000 1.877 306 A HA -0.229 4.092 4.320 0.001 0.000 0.216 306 A C 2.553 180.294 177.584 0.262 0.000 1.186 306 A CA 2.120 54.289 52.037 0.220 0.000 0.620 306 A CB -0.772 18.319 19.000 0.151 0.000 0.822 306 A HN 0.500 nan 8.150 nan 0.000 0.443 307 S N -1.059 114.784 115.700 0.238 0.000 2.383 307 S HA -0.134 4.337 4.470 0.001 0.000 0.227 307 S C 1.840 176.632 174.600 0.321 0.000 1.026 307 S CA 1.904 60.244 58.200 0.233 0.000 0.981 307 S CB -1.153 62.147 63.200 0.166 0.000 0.818 307 S HN 0.472 nan 8.310 nan 0.000 0.472 308 T N 0.907 115.699 114.554 0.397 0.000 2.788 308 T HA -0.054 4.296 4.350 0.001 0.000 0.268 308 T C 1.461 176.430 174.700 0.450 0.000 1.044 308 T CA 1.467 63.834 62.100 0.446 0.000 1.139 308 T CB -0.585 68.587 68.868 0.507 0.000 0.867 308 T HN 0.547 nan 8.240 nan 0.000 0.454 309 Y N 1.940 122.393 120.300 0.256 0.000 2.242 309 Y HA -0.112 4.439 4.550 0.001 0.000 0.291 309 Y C 2.595 178.615 175.900 0.200 0.000 1.137 309 Y CA 1.182 59.401 58.100 0.199 0.000 1.181 309 Y CB -0.575 37.973 38.460 0.147 0.000 0.989 309 Y HN 0.047 nan 8.280 nan 0.000 0.527 310 Q N -0.552 119.317 119.800 0.116 0.000 2.084 310 Q HA -0.237 4.104 4.340 0.001 0.000 0.202 310 Q C 2.100 178.088 176.000 -0.019 0.000 0.978 310 Q CA 2.293 58.090 55.803 -0.009 0.000 0.844 310 Q CB -0.995 27.798 28.738 0.092 0.000 0.898 310 Q HN 0.659 nan 8.270 nan 0.000 0.426 311 W N -0.393 120.882 121.300 -0.041 0.000 2.355 311 W HA -0.221 4.439 4.660 0.001 0.000 0.309 311 W C 1.850 178.264 176.519 -0.175 0.000 1.206 311 W CA 1.700 59.005 57.345 -0.067 0.000 1.284 311 W CB -0.688 28.777 29.460 0.009 0.000 1.145 311 W HN 0.251 nan 8.180 nan 0.000 0.502 312 F N 0.815 120.656 119.950 -0.183 0.000 2.126 312 F HA -0.246 4.282 4.527 0.001 0.000 0.299 312 F C 2.018 177.478 175.800 -0.567 0.000 1.096 312 F CA 2.185 59.857 58.000 -0.547 0.000 1.255 312 F CB -0.787 37.805 39.000 -0.681 0.000 0.997 312 F HN -0.138 nan 8.300 nan 0.000 0.479 313 L N 0.080 120.911 121.223 -0.653 0.000 2.017 313 L HA -0.222 4.118 4.340 0.001 0.000 0.208 313 L C 2.203 178.734 176.870 -0.565 0.000 1.073 313 L CA 1.898 56.351 54.840 -0.645 0.000 0.745 313 L CB -0.787 40.982 42.059 -0.484 0.000 0.894 313 L HN 0.144 nan 8.230 nan 0.000 0.432 314 E N -0.373 119.522 120.200 -0.509 0.000 2.478 314 E HA -0.072 4.279 4.350 0.001 0.000 0.198 314 E C 0.735 176.994 176.600 -0.569 0.000 1.046 314 E CA 0.302 56.430 56.400 -0.453 0.000 0.870 314 E CB 0.087 29.569 29.700 -0.364 0.000 0.818 314 E HN 0.476 nan 8.360 nan 0.000 0.527 315 N N 0.538 118.774 118.700 -0.773 0.000 2.184 315 N HA -0.024 4.717 4.740 0.001 0.000 0.234 315 N C 0.952 176.097 175.510 -0.609 0.000 1.282 315 N CA 0.056 52.647 53.050 -0.764 0.000 0.877 315 N CB 0.689 38.434 38.487 -1.236 0.000 1.184 315 N HN 0.251 nan 8.380 nan 0.000 0.510 316 Q N -0.102 119.285 119.800 -0.689 0.000 2.297 316 Q HA -0.055 4.286 4.340 0.001 0.000 0.208 316 Q C -0.325 175.515 176.000 -0.267 0.000 0.981 316 Q CA 0.987 56.441 55.803 -0.583 0.000 0.876 316 Q CB -0.169 28.053 28.738 -0.860 0.000 0.921 316 Q HN -0.000 nan 8.270 nan 0.000 0.446 317 D N 1.034 121.252 120.400 -0.303 0.000 2.845 317 D HA 0.150 4.791 4.640 0.001 0.000 0.235 317 D C 0.188 176.309 176.300 -0.298 0.000 1.158 317 D CA 0.102 53.967 54.000 -0.226 0.000 0.990 317 D CB 0.381 41.070 40.800 -0.184 0.000 1.094 317 D HN 0.318 nan 8.370 nan 0.000 0.486 318 R N -0.566 119.683 120.500 -0.419 0.000 2.517 318 R HA 0.099 4.440 4.340 0.001 0.000 0.228 318 R C -0.151 175.734 176.300 -0.691 0.000 0.950 318 R CA -0.077 55.643 56.100 -0.633 0.000 1.314 318 R CB 0.648 30.357 30.300 -0.986 0.000 1.739 318 R HN -0.005 nan 8.270 nan 0.000 0.481 319 F N 0.000 119.957 119.950 0.012 0.000 2.286 319 F HA 0.000 4.528 4.527 0.002 0.000 0.279 319 F CA 0.000 58.057 58.000 0.095 0.000 1.383 319 F CB 0.000 39.128 39.000 0.213 0.000 1.145 319 F HN 0.000 nan 8.300 nan 0.000 0.574