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 2q10_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKIWSKEEVV NKLHEIKNKG YLSVPTDMFR TDDGVVGQIL ERQFGVQENN DATA SEQUENCE ITLGDLGEFE LKGMRNRKAK SNLTLFHKKP VAGQTVIQIF NRFGYVKPSS DATA SEQUENCE RNPEVMKKKL FTTIKGGRLN NLGLTLNAKH ASEINLYYQD EYLSTWDLNL DATA SEQUENCE SKIEKLVLVF AETIGRANSP EEQFHFTKAY MLTEINDITS LINDGVLVMD DATA SEQUENCE LCIDQDLSKS KGPHDRGPHL RIPISKLDKL YRNIERLL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.331 176.300 0.052 0.000 1.140 1 M CA 0.000 55.334 55.300 0.056 0.000 0.988 1 M CB 0.000 32.627 32.600 0.046 0.000 1.302 2 K N 4.085 124.532 120.400 0.078 0.000 2.412 2 K HA 0.335 4.655 4.320 0.000 0.000 0.281 2 K C -0.661 175.990 176.600 0.085 0.000 1.027 2 K CA -0.206 56.086 56.287 0.007 0.000 0.989 2 K CB 0.657 33.105 32.500 -0.088 0.000 0.935 2 K HN 0.537 nan 8.250 nan 0.000 0.475 3 I N 5.461 126.029 120.570 -0.004 0.000 2.307 3 I HA 0.129 4.300 4.170 0.000 0.000 0.289 3 I C -0.550 175.595 176.117 0.046 0.000 1.021 3 I CA -0.627 60.709 61.300 0.060 0.000 1.224 3 I CB 0.077 38.077 38.000 0.000 0.000 1.376 3 I HN 0.582 nan 8.210 nan 0.000 0.470 4 W N 5.278 126.616 121.300 0.064 0.000 2.316 4 W HA 0.343 5.003 4.660 0.000 0.000 0.311 4 W C 1.068 177.699 176.519 0.186 0.000 1.217 4 W CA -0.139 57.293 57.345 0.145 0.000 1.199 4 W CB 0.897 30.495 29.460 0.231 0.000 1.202 4 W HN 0.558 nan 8.180 nan 0.000 0.528 5 S N 2.383 118.285 115.700 0.337 0.000 2.603 5 S HA 0.138 4.608 4.470 0.000 0.000 0.268 5 S C 1.294 176.161 174.600 0.445 0.000 1.317 5 S CA -0.557 57.837 58.200 0.324 0.000 1.012 5 S CB 1.424 64.729 63.200 0.174 0.000 0.926 5 S HN 0.672 nan 8.310 nan 0.000 0.539 6 K N 0.735 121.378 120.400 0.406 0.000 2.063 6 K HA -0.198 4.122 4.320 0.000 0.000 0.208 6 K C 1.567 178.250 176.600 0.139 0.000 1.048 6 K CA 1.994 58.404 56.287 0.204 0.000 0.928 6 K CB -0.305 32.281 32.500 0.143 0.000 0.713 6 K HN 0.723 nan 8.250 nan 0.000 0.442 7 E N 0.793 121.085 120.200 0.153 0.000 2.106 7 E HA -0.148 4.202 4.350 0.000 0.000 0.192 7 E C 1.782 178.479 176.600 0.161 0.000 0.984 7 E CA 1.389 57.862 56.400 0.123 0.000 0.806 7 E CB -0.023 29.735 29.700 0.098 0.000 0.750 7 E HN 0.419 nan 8.360 nan 0.000 0.458 8 E N 0.124 120.458 120.200 0.223 0.000 2.110 8 E HA -0.134 4.216 4.350 0.000 0.000 0.193 8 E C 2.040 178.928 176.600 0.480 0.000 0.988 8 E CA 1.078 57.666 56.400 0.315 0.000 0.804 8 E CB 0.005 29.884 29.700 0.299 0.000 0.745 8 E HN 0.066 nan 8.360 nan 0.000 0.458 9 V N 0.833 121.013 119.914 0.444 0.000 2.295 9 V HA -0.229 3.891 4.120 0.000 0.000 0.246 9 V C 2.323 178.504 176.094 0.144 0.000 1.049 9 V CA 1.300 63.781 62.300 0.302 0.000 1.024 9 V CB -0.317 31.546 31.823 0.066 0.000 0.648 9 V HN 0.133 nan 8.190 nan 0.000 0.447 10 V N 0.620 120.586 119.914 0.087 0.000 2.295 10 V HA -0.248 3.872 4.120 0.000 0.000 0.246 10 V C 2.367 178.523 176.094 0.104 0.000 1.049 10 V CA 2.178 64.500 62.300 0.036 0.000 1.024 10 V CB -0.895 30.964 31.823 0.059 0.000 0.648 10 V HN 0.559 nan 8.190 nan 0.000 0.447 11 N N 0.427 119.220 118.700 0.155 0.000 2.069 11 N HA -0.211 4.529 4.740 0.000 0.000 0.191 11 N C 1.834 177.407 175.510 0.104 0.000 1.031 11 N CA 1.681 54.824 53.050 0.156 0.000 0.852 11 N CB -0.441 38.122 38.487 0.126 0.000 1.018 11 N HN 0.386 nan 8.380 nan 0.000 0.423 12 K N 1.236 121.677 120.400 0.068 0.000 2.097 12 K HA 0.071 4.391 4.320 0.000 0.000 0.205 12 K C 1.994 178.482 176.600 -0.186 0.000 1.050 12 K CA 0.748 56.972 56.287 -0.103 0.000 0.938 12 K CB -0.460 31.867 32.500 -0.289 0.000 0.718 12 K HN 0.139 nan 8.250 nan 0.000 0.442 13 L N 0.078 121.227 121.223 -0.122 0.000 2.012 13 L HA -0.246 4.094 4.340 0.000 0.000 0.210 13 L C 2.515 179.300 176.870 -0.142 0.000 1.073 13 L CA 1.467 56.225 54.840 -0.137 0.000 0.748 13 L CB -0.709 41.254 42.059 -0.160 0.000 0.891 13 L HN 0.387 nan 8.230 nan 0.000 0.431 14 H N -0.411 118.647 119.070 -0.019 0.000 2.353 14 H HA -0.213 4.343 4.556 0.000 0.000 0.300 14 H C 2.182 177.511 175.328 0.001 0.000 1.090 14 H CA 1.837 57.882 56.048 -0.005 0.000 1.327 14 H CB -0.048 29.713 29.762 -0.001 0.000 1.383 14 H HN 0.440 nan 8.280 nan 0.000 0.508 15 E N 0.659 120.918 120.200 0.098 0.000 2.085 15 E HA -0.137 4.213 4.350 0.000 0.000 0.194 15 E C 2.309 178.928 176.600 0.031 0.000 0.994 15 E CA 1.023 57.452 56.400 0.047 0.000 0.801 15 E CB -0.059 29.645 29.700 0.006 0.000 0.743 15 E HN 0.362 nan 8.360 nan 0.000 0.453 16 I N 0.851 121.412 120.570 -0.014 0.000 2.179 16 I HA -0.263 3.907 4.170 0.000 0.000 0.242 16 I C 2.722 178.914 176.117 0.125 0.000 1.088 16 I CA 1.253 62.560 61.300 0.012 0.000 1.357 16 I CB -0.284 37.665 38.000 -0.086 0.000 1.051 16 I HN 0.098 nan 8.210 nan 0.000 0.409 17 K N 1.018 121.485 120.400 0.110 0.000 2.063 17 K HA -0.244 4.076 4.320 0.000 0.000 0.208 17 K C 1.775 178.536 176.600 0.270 0.000 1.048 17 K CA 1.879 58.262 56.287 0.160 0.000 0.928 17 K CB -0.120 32.416 32.500 0.060 0.000 0.713 17 K HN 0.132 nan 8.250 nan 0.000 0.442 18 N N 0.707 119.509 118.700 0.171 0.000 2.550 18 N HA -0.033 4.707 4.740 0.000 0.000 0.186 18 N C 0.574 176.142 175.510 0.097 0.000 1.110 18 N CA 0.688 53.818 53.050 0.134 0.000 0.912 18 N CB 0.239 38.785 38.487 0.098 0.000 0.968 18 N HN 0.206 nan 8.380 nan 0.000 0.448 19 K N -0.499 119.966 120.400 0.108 0.000 2.459 19 K HA 0.136 4.457 4.320 0.000 0.000 0.193 19 K C 1.077 177.705 176.600 0.048 0.000 1.030 19 K CA 0.379 56.714 56.287 0.080 0.000 1.026 19 K CB 0.069 32.624 32.500 0.092 0.000 0.809 19 K HN 0.210 nan 8.250 nan 0.000 0.504 20 G N 1.273 110.065 108.800 -0.014 0.000 2.552 20 G HA2 -0.331 3.629 3.960 0.000 0.000 0.265 20 G HA3 -0.331 3.629 3.960 0.000 0.000 0.265 20 G C -0.641 174.146 174.900 -0.189 0.000 1.234 20 G CA -0.312 44.593 45.100 -0.324 0.000 0.944 20 G HN 0.260 nan 8.290 nan 0.000 0.568 21 Y N 0.396 120.605 120.300 -0.151 0.000 2.402 21 Y HA 0.528 5.078 4.550 0.000 0.000 0.333 21 Y C 1.186 177.123 175.900 0.061 0.000 1.076 21 Y CA -0.235 57.856 58.100 -0.015 0.000 1.299 21 Y CB 0.682 39.104 38.460 -0.064 0.000 1.197 21 Y HN 0.444 nan 8.280 nan 0.000 0.517 22 L N 3.248 124.616 121.223 0.242 0.000 2.309 22 L HA 0.437 4.777 4.340 0.000 0.000 0.282 22 L C 0.082 177.122 176.870 0.285 0.000 1.036 22 L CA -0.477 54.516 54.840 0.255 0.000 0.806 22 L CB 1.492 43.738 42.059 0.311 0.000 1.220 22 L HN 0.586 nan 8.230 nan 0.000 0.429 23 S N 1.119 116.947 115.700 0.213 0.000 2.713 23 S HA 0.488 4.958 4.470 0.000 0.000 0.283 23 S C -0.308 174.424 174.600 0.221 0.000 1.161 23 S CA -0.630 57.685 58.200 0.192 0.000 0.999 23 S CB 2.057 65.324 63.200 0.112 0.000 1.039 23 S HN 0.280 nan 8.310 nan 0.000 0.548 24 V N 3.739 123.782 119.914 0.214 0.000 2.385 24 V HA 0.276 4.396 4.120 0.000 0.000 0.269 24 V C -2.204 173.984 176.094 0.158 0.000 1.043 24 V CA -1.732 60.701 62.300 0.223 0.000 0.906 24 V CB 0.397 32.400 31.823 0.300 0.000 0.995 24 V HN 0.662 nan 8.190 nan 0.000 0.467 25 P HA 0.126 nan 4.420 nan 0.000 0.269 25 P C 1.144 178.520 177.300 0.127 0.000 1.209 25 P CA 0.077 63.243 63.100 0.109 0.000 0.776 25 P CB 0.538 32.294 31.700 0.094 0.000 0.876 26 T N 0.483 115.096 114.554 0.098 0.000 2.759 26 T HA -0.167 4.183 4.350 0.000 0.000 0.269 26 T C 1.150 175.933 174.700 0.139 0.000 1.042 26 T CA 1.945 64.112 62.100 0.112 0.000 1.140 26 T CB -0.664 68.245 68.868 0.070 0.000 0.864 26 T HN 0.658 nan 8.240 nan 0.000 0.455 27 D N 0.216 120.678 120.400 0.104 0.000 2.363 27 D HA 0.016 4.656 4.640 0.000 0.000 0.220 27 D C 1.788 178.141 176.300 0.088 0.000 0.994 27 D CA 0.306 54.358 54.000 0.087 0.000 0.890 27 D CB -0.385 40.452 40.800 0.061 0.000 0.906 27 D HN 0.376 nan 8.370 nan 0.000 0.530 28 M N -0.770 118.899 119.600 0.115 0.000 2.447 28 M HA 0.155 4.635 4.480 0.000 0.000 0.266 28 M C -0.026 176.343 176.300 0.115 0.000 1.120 28 M CA -0.179 55.182 55.300 0.103 0.000 1.166 28 M CB 0.160 32.828 32.600 0.113 0.000 1.349 28 M HN -0.093 nan 8.290 nan 0.000 0.463 29 F N 3.641 123.623 119.950 0.054 0.000 2.602 29 F HA 0.029 4.556 4.527 0.000 0.000 0.385 29 F C 0.908 176.738 175.800 0.050 0.000 1.063 29 F CA 0.649 58.685 58.000 0.060 0.000 1.233 29 F CB 0.314 39.351 39.000 0.061 0.000 1.067 29 F HN 0.258 nan 8.300 nan 0.000 0.564 30 R N 2.768 122.697 120.500 -0.953 0.000 2.522 30 R HA 0.164 4.504 4.340 0.000 0.000 0.418 30 R C -0.511 175.367 176.300 -0.703 0.000 0.973 30 R CA 0.054 55.731 56.100 -0.704 0.000 1.096 30 R CB -0.903 29.235 30.300 -0.270 0.000 1.449 30 R HN 0.585 nan 8.270 nan 0.000 0.622 31 T N 0.795 114.639 114.554 -1.184 0.000 3.580 31 T HA -0.183 4.167 4.350 0.000 0.000 0.402 31 T C -0.747 173.852 174.700 -0.168 0.000 0.765 31 T CA 1.694 63.553 62.100 -0.401 0.000 2.064 31 T CB -1.084 67.686 68.868 -0.163 0.000 1.724 31 T HN 0.652 nan 8.240 nan 0.000 0.719 32 D N 0.001 120.333 120.400 -0.114 0.000 2.620 32 D HA 0.324 4.964 4.640 0.000 0.000 0.252 32 D C 0.786 177.110 176.300 0.041 0.000 1.207 32 D CA -0.854 53.123 54.000 -0.039 0.000 0.884 32 D CB 1.180 41.936 40.800 -0.073 0.000 1.262 32 D HN 0.036 nan 8.370 nan 0.000 0.552 33 D N 2.465 122.894 120.400 0.047 0.000 2.172 33 D HA -0.144 4.496 4.640 0.000 0.000 0.196 33 D C 1.722 178.058 176.300 0.060 0.000 0.999 33 D CA 1.273 55.315 54.000 0.070 0.000 0.856 33 D CB 0.077 40.908 40.800 0.053 0.000 0.934 33 D HN 0.626 nan 8.370 nan 0.000 0.453 34 G N 0.720 109.540 108.800 0.034 0.000 2.776 34 G HA2 -0.097 3.863 3.960 0.000 0.000 0.209 34 G HA3 -0.097 3.863 3.960 0.000 0.000 0.209 34 G C 1.632 176.519 174.900 -0.022 0.000 1.145 34 G CA 0.095 45.202 45.100 0.011 0.000 0.791 34 G HN 0.235 nan 8.290 nan 0.000 0.530 35 V N 0.370 120.279 119.914 -0.009 0.000 2.469 35 V HA -0.174 3.946 4.120 0.000 0.000 0.251 35 V C 2.740 178.691 176.094 -0.238 0.000 1.064 35 V CA 2.005 64.280 62.300 -0.042 0.000 1.066 35 V CB -0.052 31.824 31.823 0.088 0.000 0.667 35 V HN 0.238 nan 8.190 nan 0.000 0.461 36 V N 0.762 120.448 119.914 -0.380 0.000 2.392 36 V HA -0.170 3.950 4.120 0.000 0.000 0.249 36 V C 2.393 178.379 176.094 -0.180 0.000 1.059 36 V CA 2.669 64.609 62.300 -0.601 0.000 1.051 36 V CB -0.846 30.767 31.823 -0.349 0.000 0.658 36 V HN 0.613 nan 8.190 nan 0.000 0.455 37 G N -1.640 107.094 108.800 -0.109 0.000 2.403 37 G HA2 -0.171 3.789 3.960 0.000 0.000 0.216 37 G HA3 -0.171 3.789 3.960 0.000 0.000 0.216 37 G C 1.421 176.272 174.900 -0.082 0.000 1.154 37 G CA 0.596 45.647 45.100 -0.082 0.000 0.784 37 G HN 0.525 nan 8.290 nan 0.000 0.538 38 Q N 0.418 120.178 119.800 -0.068 0.000 2.061 38 Q HA -0.045 4.295 4.340 0.000 0.000 0.204 38 Q C 2.676 178.656 176.000 -0.033 0.000 0.984 38 Q CA 0.924 56.703 55.803 -0.040 0.000 0.846 38 Q CB -0.387 28.339 28.738 -0.020 0.000 0.902 38 Q HN 0.560 nan 8.270 nan 0.000 0.421 39 I N 0.388 120.933 120.570 -0.043 0.000 2.142 39 I HA -0.278 3.892 4.170 0.000 0.000 0.240 39 I C 2.351 178.437 176.117 -0.050 0.000 1.078 39 I CA 0.692 61.995 61.300 0.004 0.000 1.343 39 I CB -0.357 37.675 38.000 0.054 0.000 1.046 39 I HN 0.140 nan 8.210 nan 0.000 0.405 40 L N 1.499 122.629 121.223 -0.154 0.000 2.042 40 L HA -0.250 4.090 4.340 0.000 0.000 0.210 40 L C 2.611 179.397 176.870 -0.140 0.000 1.076 40 L CA 2.121 56.729 54.840 -0.388 0.000 0.749 40 L CB -0.783 40.963 42.059 -0.522 0.000 0.893 40 L HN 0.424 nan 8.230 nan 0.000 0.432 41 E N -0.866 119.277 120.200 -0.095 0.000 2.152 41 E HA -0.292 4.058 4.350 0.000 0.000 0.192 41 E C 2.327 178.947 176.600 0.034 0.000 0.983 41 E CA 0.962 57.339 56.400 -0.039 0.000 0.818 41 E CB -0.596 29.065 29.700 -0.065 0.000 0.758 41 E HN 0.542 nan 8.360 nan 0.000 0.467 42 R N 0.514 121.022 120.500 0.013 0.000 2.127 42 R HA -0.141 4.199 4.340 0.000 0.000 0.238 42 R C 2.308 178.623 176.300 0.026 0.000 1.134 42 R CA 1.563 57.681 56.100 0.030 0.000 0.975 42 R CB 0.047 30.363 30.300 0.026 0.000 0.865 42 R HN 0.197 nan 8.270 nan 0.000 0.447 43 Q N -0.819 118.972 119.800 -0.016 0.000 2.297 43 Q HA -0.107 4.233 4.340 0.000 0.000 0.204 43 Q C 1.056 176.946 176.000 -0.182 0.000 0.962 43 Q CA 1.049 56.792 55.803 -0.099 0.000 0.879 43 Q CB 0.155 28.784 28.738 -0.182 0.000 0.947 43 Q HN 0.362 nan 8.270 nan 0.000 0.462 44 F N -0.267 119.608 119.950 -0.125 0.000 2.692 44 F HA 0.219 4.746 4.527 0.000 0.000 0.303 44 F C 1.377 177.263 175.800 0.143 0.000 1.114 44 F CA 0.386 58.305 58.000 -0.135 0.000 1.361 44 F CB 0.388 39.121 39.000 -0.444 0.000 1.063 44 F HN 0.142 nan 8.300 nan 0.000 0.550 45 G N 0.726 109.663 108.800 0.228 0.000 2.179 45 G HA2 -0.289 3.671 3.960 0.000 0.000 0.257 45 G HA3 -0.289 3.671 3.960 0.000 0.000 0.257 45 G C 0.129 175.148 174.900 0.198 0.000 1.010 45 G CA 0.222 45.449 45.100 0.212 0.000 0.736 45 G HN 0.136 nan 8.290 nan 0.000 0.513 46 V N 1.152 121.166 119.914 0.167 0.000 2.439 46 V HA 0.179 4.299 4.120 0.000 0.000 0.271 46 V C 1.230 177.370 176.094 0.077 0.000 1.040 46 V CA 0.382 62.755 62.300 0.121 0.000 1.002 46 V CB 1.490 33.347 31.823 0.057 0.000 1.000 46 V HN 0.424 nan 8.190 nan 0.000 0.477 47 Q N 3.527 123.372 119.800 0.074 0.000 2.319 47 Q HA 0.188 4.529 4.340 0.000 0.000 0.209 47 Q C 0.487 176.508 176.000 0.034 0.000 0.884 47 Q CA 0.251 56.084 55.803 0.051 0.000 0.938 47 Q CB 0.808 29.577 28.738 0.051 0.000 1.098 47 Q HN 1.001 nan 8.270 nan 0.000 0.517 48 E N -0.188 120.031 120.200 0.032 0.000 2.388 48 E HA 0.391 4.741 4.350 0.000 0.000 0.280 48 E C -1.464 175.144 176.600 0.014 0.000 1.019 48 E CA -0.665 55.746 56.400 0.019 0.000 0.806 48 E CB 0.762 30.473 29.700 0.018 0.000 1.246 48 E HN -0.121 nan 8.360 nan 0.000 0.443 49 N N 1.306 120.008 118.700 0.004 0.000 2.487 49 N HA 0.285 5.025 4.740 0.000 0.000 0.292 49 N C -0.925 174.586 175.510 0.002 0.000 1.108 49 N CA -0.769 52.281 53.050 0.000 0.000 0.956 49 N CB 1.126 39.611 38.487 -0.004 0.000 1.176 49 N HN 0.434 nan 8.380 nan 0.000 0.484 50 N N 1.639 120.339 118.700 0.000 0.000 2.361 50 N HA 0.266 5.006 4.740 0.000 0.000 0.302 50 N C 0.559 176.065 175.510 -0.006 0.000 1.074 50 N CA -0.485 52.563 53.050 -0.003 0.000 0.850 50 N CB 1.412 39.896 38.487 -0.005 0.000 1.228 50 N HN 0.642 nan 8.380 nan 0.000 0.491 51 I N -0.362 120.203 120.570 -0.009 0.000 3.059 51 I HA 0.039 4.210 4.170 0.000 0.000 0.270 51 I C 0.888 176.977 176.117 -0.046 0.000 1.238 51 I CA 0.541 61.834 61.300 -0.012 0.000 1.478 51 I CB 0.017 38.017 38.000 -0.001 0.000 1.097 51 I HN 0.289 nan 8.210 nan 0.000 0.455 52 T N 1.480 116.007 114.554 -0.044 0.000 3.053 52 T HA 0.361 4.711 4.350 0.000 0.000 0.236 52 T C 0.865 175.527 174.700 -0.063 0.000 0.996 52 T CA 0.296 62.360 62.100 -0.060 0.000 1.185 52 T CB 0.069 68.911 68.868 -0.043 0.000 0.892 52 T HN 0.068 nan 8.240 nan 0.000 0.432 53 L N 1.210 122.407 121.223 -0.044 0.000 2.360 53 L HA 0.619 4.959 4.340 0.000 0.000 0.271 53 L C 1.058 177.909 176.870 -0.032 0.000 1.057 53 L CA -1.249 53.567 54.840 -0.041 0.000 0.803 53 L CB 0.698 42.737 42.059 -0.033 0.000 1.207 53 L HN 0.252 nan 8.230 nan 0.000 0.445 54 G N 0.068 108.849 108.800 -0.031 0.000 2.614 54 G HA2 0.022 3.982 3.960 0.000 0.000 0.239 54 G HA3 0.022 3.982 3.960 0.000 0.000 0.239 54 G C 0.201 175.089 174.900 -0.020 0.000 1.240 54 G CA -0.278 44.809 45.100 -0.020 0.000 0.842 54 G HN 0.844 nan 8.290 nan 0.000 0.584 55 D N -0.060 120.318 120.400 -0.038 0.000 2.190 55 D HA -0.148 4.492 4.640 0.000 0.000 0.200 55 D C 2.073 178.367 176.300 -0.010 0.000 0.992 55 D CA 1.008 54.982 54.000 -0.043 0.000 0.854 55 D CB 0.048 40.779 40.800 -0.114 0.000 0.936 55 D HN 0.259 nan 8.370 nan 0.000 0.462 56 L N -1.080 120.129 121.223 -0.024 0.000 2.628 56 L HA 0.316 4.656 4.340 0.000 0.000 0.229 56 L C 1.661 178.637 176.870 0.177 0.000 1.137 56 L CA 0.171 55.062 54.840 0.085 0.000 0.909 56 L CB 0.052 42.077 42.059 -0.057 0.000 1.137 56 L HN 0.284 nan 8.230 nan 0.000 0.470 57 G N 0.920 109.751 108.800 0.050 0.000 5.064 57 G HA2 -0.375 3.585 3.960 0.000 0.000 0.277 57 G HA3 -0.375 3.585 3.960 0.000 0.000 0.277 57 G C 0.870 175.687 174.900 -0.137 0.000 1.580 57 G CA 0.399 45.490 45.100 -0.015 0.000 1.109 57 G HN 0.320 nan 8.290 nan 0.000 0.695 58 E N 0.081 120.087 120.200 -0.323 0.000 2.158 58 E HA 0.241 4.591 4.350 0.000 0.000 0.191 58 E C 0.103 176.343 176.600 -0.600 0.000 0.982 58 E CA 0.399 56.437 56.400 -0.603 0.000 0.823 58 E CB 0.025 29.088 29.700 -1.062 0.000 0.766 58 E HN 0.395 nan 8.360 nan 0.000 0.468 59 F N 0.589 120.530 119.950 -0.016 0.000 2.522 59 F HA 0.357 4.884 4.527 0.000 0.000 0.324 59 F C -0.066 175.673 175.800 -0.102 0.000 1.077 59 F CA -1.354 56.607 58.000 -0.066 0.000 0.944 59 F CB 1.468 40.404 39.000 -0.106 0.000 1.175 59 F HN -0.225 nan 8.300 nan 0.000 0.468 60 E N 1.982 122.236 120.200 0.090 0.000 2.249 60 E HA 0.489 4.839 4.350 0.000 0.000 0.280 60 E C -1.693 174.849 176.600 -0.096 0.000 1.016 60 E CA -0.585 55.809 56.400 -0.009 0.000 0.830 60 E CB 1.317 31.028 29.700 0.019 0.000 1.081 60 E HN 0.563 nan 8.360 nan 0.000 0.395 61 L N 4.489 125.599 121.223 -0.188 0.000 2.282 61 L HA 0.508 4.848 4.340 0.000 0.000 0.288 61 L C -1.109 175.620 176.870 -0.235 0.000 1.033 61 L CA -0.037 54.612 54.840 -0.319 0.000 0.807 61 L CB 0.670 42.415 42.059 -0.523 0.000 1.209 61 L HN 0.516 nan 8.230 nan 0.000 0.423 62 K N 4.025 124.283 120.400 -0.237 0.000 2.468 62 K HA 0.696 5.016 4.320 0.000 0.000 0.252 62 K C -0.688 175.783 176.600 -0.215 0.000 0.932 62 K CA -0.802 55.374 56.287 -0.185 0.000 0.794 62 K CB 2.169 34.584 32.500 -0.143 0.000 1.241 62 K HN 0.800 nan 8.250 nan 0.000 0.428 63 G N 2.189 110.893 108.800 -0.160 0.000 2.420 63 G HA2 0.755 4.715 3.960 0.000 0.000 0.331 63 G HA3 0.755 4.715 3.960 0.000 0.000 0.331 63 G C -0.681 174.160 174.900 -0.098 0.000 1.168 63 G CA -0.604 44.436 45.100 -0.099 0.000 0.936 63 G HN 0.370 nan 8.290 nan 0.000 0.479 64 M N 0.972 120.507 119.600 -0.107 0.000 2.371 64 M HA 0.358 4.838 4.480 0.000 0.000 0.287 64 M C -0.351 176.021 176.300 0.120 0.000 1.149 64 M CA -0.752 54.528 55.300 -0.033 0.000 0.929 64 M CB 3.257 35.779 32.600 -0.130 0.000 1.683 64 M HN 0.427 nan 8.290 nan 0.000 0.470 65 R N 1.519 122.119 120.500 0.168 0.000 2.489 65 R HA 0.077 4.417 4.340 0.000 0.000 0.287 65 R C 0.097 176.546 176.300 0.248 0.000 1.053 65 R CA -0.258 55.968 56.100 0.210 0.000 1.036 65 R CB 0.129 30.551 30.300 0.203 0.000 0.966 65 R HN 0.432 nan 8.270 nan 0.000 0.432 66 N N 2.935 121.778 118.700 0.239 0.000 2.498 66 N HA -0.041 4.699 4.740 0.000 0.000 0.277 66 N C 0.077 175.647 175.510 0.099 0.000 1.208 66 N CA 0.270 53.435 53.050 0.192 0.000 1.029 66 N CB 0.314 38.859 38.487 0.097 0.000 1.403 66 N HN 0.390 nan 8.380 nan 0.000 0.500 67 R N 2.396 122.959 120.500 0.105 0.000 1.806 67 R HA 0.367 4.707 4.340 0.000 0.000 0.156 67 R C 0.087 176.404 176.300 0.028 0.000 1.954 67 R CA 0.511 56.649 56.100 0.062 0.000 1.548 67 R CB -0.391 29.952 30.300 0.072 0.000 1.149 67 R HN 0.342 nan 8.270 nan 0.000 0.478 68 K N -0.905 119.514 120.400 0.032 0.000 2.395 68 K HA 0.542 4.862 4.320 0.000 0.000 0.245 68 K C 0.384 176.985 176.600 0.002 0.000 1.017 68 K CA -0.175 56.115 56.287 0.006 0.000 0.852 68 K CB 2.055 34.560 32.500 0.008 0.000 1.311 68 K HN 0.182 nan 8.250 nan 0.000 0.452 69 A N 1.075 123.884 122.820 -0.019 0.000 2.119 69 A HA -0.120 4.200 4.320 0.000 0.000 0.217 69 A C 1.630 179.214 177.584 0.000 0.000 1.153 69 A CA 1.226 53.250 52.037 -0.022 0.000 0.692 69 A CB -0.471 18.506 19.000 -0.039 0.000 0.799 69 A HN 0.748 nan 8.150 nan 0.000 0.458 70 K N -0.304 120.098 120.400 0.003 0.000 2.228 70 K HA 0.108 4.428 4.320 0.000 0.000 0.202 70 K C 0.465 177.075 176.600 0.017 0.000 1.051 70 K CA 0.629 56.919 56.287 0.005 0.000 0.960 70 K CB -0.306 32.194 32.500 0.000 0.000 0.743 70 K HN 0.158 nan 8.250 nan 0.000 0.458 71 S N 2.215 117.934 115.700 0.033 0.000 2.599 71 S HA -0.036 4.434 4.470 0.000 0.000 0.303 71 S C -0.161 174.466 174.600 0.044 0.000 1.267 71 S CA -0.177 58.052 58.200 0.048 0.000 1.055 71 S CB 0.045 63.296 63.200 0.085 0.000 0.790 71 S HN 0.301 nan 8.310 nan 0.000 0.500 72 N N 1.609 120.328 118.700 0.033 0.000 2.421 72 N HA 0.315 5.055 4.740 0.000 0.000 0.285 72 N C -0.858 174.666 175.510 0.024 0.000 1.027 72 N CA -0.604 52.458 53.050 0.020 0.000 0.918 72 N CB 1.494 39.983 38.487 0.004 0.000 1.152 72 N HN 0.376 nan 8.380 nan 0.000 0.485 73 L N 2.232 123.464 121.223 0.015 0.000 2.265 73 L HA 0.302 4.642 4.340 0.000 0.000 0.288 73 L C 0.022 176.879 176.870 -0.021 0.000 1.058 73 L CA -0.013 54.828 54.840 0.002 0.000 0.809 73 L CB 0.794 42.857 42.059 0.008 0.000 1.179 73 L HN 0.395 nan 8.230 nan 0.000 0.429 74 T N 6.680 121.219 114.554 -0.025 0.000 2.794 74 T HA 0.282 4.632 4.350 0.000 0.000 0.296 74 T C 1.409 176.047 174.700 -0.104 0.000 0.949 74 T CA -0.113 61.936 62.100 -0.085 0.000 1.101 74 T CB 0.623 69.449 68.868 -0.069 0.000 0.905 74 T HN 0.575 nan 8.240 nan 0.000 0.516 75 L N 2.953 124.071 121.223 -0.174 0.000 2.189 75 L HA 0.371 4.711 4.340 0.000 0.000 0.199 75 L C 0.305 177.205 176.870 0.051 0.000 1.074 75 L CA 0.571 55.373 54.840 -0.064 0.000 0.783 75 L CB 0.050 42.055 42.059 -0.090 0.000 0.955 75 L HN 0.727 nan 8.230 nan 0.000 0.460 76 F N -3.471 116.372 119.950 -0.178 0.000 2.926 76 F HA 0.522 5.049 4.527 0.000 0.000 0.321 76 F C -1.220 174.377 175.800 -0.338 0.000 1.168 76 F CA -1.520 56.393 58.000 -0.144 0.000 0.890 76 F CB 0.903 39.899 39.000 -0.008 0.000 1.357 76 F HN -0.218 nan 8.300 nan 0.000 0.468 77 H N 0.079 119.284 119.070 0.226 0.000 2.622 77 H HA 0.790 5.346 4.556 0.000 0.000 0.363 77 H C -1.292 174.220 175.328 0.306 0.000 1.151 77 H CA -0.983 55.135 56.048 0.118 0.000 1.184 77 H CB 2.051 31.828 29.762 0.025 0.000 1.643 77 H HN 0.748 nan 8.280 nan 0.000 0.531 78 K N 1.249 121.884 120.400 0.392 0.000 2.557 78 K HA 0.261 4.581 4.320 0.000 0.000 0.257 78 K C -1.427 175.456 176.600 0.473 0.000 0.933 78 K CA -0.969 55.568 56.287 0.416 0.000 0.820 78 K CB 1.253 34.053 32.500 0.500 0.000 1.330 78 K HN 0.667 nan 8.250 nan 0.000 0.432 79 K N 3.637 124.196 120.400 0.265 0.000 2.154 79 K HA 0.495 4.815 4.320 0.000 0.000 0.264 79 K C -2.197 174.262 176.600 -0.235 0.000 1.008 79 K CA -1.601 54.752 56.287 0.109 0.000 0.937 79 K CB 0.546 33.062 32.500 0.026 0.000 1.002 79 K HN 0.266 nan 8.250 nan 0.000 0.469 80 P HA -0.097 nan 4.420 nan 0.000 0.269 80 P C 0.765 177.776 177.300 -0.481 0.000 1.215 80 P CA -0.438 61.959 63.100 -1.172 0.000 0.780 80 P CB 0.824 31.702 31.700 -1.371 0.000 0.898 81 V N -1.330 118.380 119.914 -0.341 0.000 3.354 81 V HA 0.516 4.636 4.120 0.000 0.000 0.258 81 V C 0.573 176.600 176.094 -0.113 0.000 1.159 81 V CA 0.930 63.140 62.300 -0.151 0.000 1.125 81 V CB -0.672 31.113 31.823 -0.062 0.000 0.774 81 V HN 0.679 nan 8.190 nan 0.000 0.464 82 A N -1.399 121.340 122.820 -0.136 0.000 2.606 82 A HA 0.816 5.136 4.320 0.000 0.000 0.293 82 A C 0.287 177.843 177.584 -0.047 0.000 1.082 82 A CA 0.123 52.133 52.037 -0.045 0.000 0.685 82 A CB 0.801 19.821 19.000 0.033 0.000 1.284 82 A HN 1.934 nan 8.150 nan 0.000 0.408 83 G N 0.218 109.032 108.800 0.024 0.000 2.553 83 G HA2 -0.008 3.952 3.960 0.000 0.000 0.242 83 G HA3 -0.008 3.952 3.960 0.000 0.000 0.242 83 G C -0.402 174.448 174.900 -0.083 0.000 1.277 83 G CA -0.093 45.012 45.100 0.008 0.000 0.910 83 G HN 1.145 nan 8.290 nan 0.000 0.576 84 Q N 1.292 121.017 119.800 -0.124 0.000 2.361 84 Q HA 0.362 4.702 4.340 0.000 0.000 0.276 84 Q C 1.287 177.223 176.000 -0.106 0.000 1.022 84 Q CA 0.890 56.642 55.803 -0.085 0.000 0.898 84 Q CB 0.503 29.207 28.738 -0.056 0.000 1.246 84 Q HN 1.081 nan 8.270 nan 0.000 0.410 85 T N -2.469 112.049 114.554 -0.061 0.000 2.788 85 T HA 0.212 4.562 4.350 0.000 0.000 0.287 85 T C 1.442 176.140 174.700 -0.003 0.000 1.007 85 T CA -0.734 61.332 62.100 -0.058 0.000 1.005 85 T CB 0.578 69.428 68.868 -0.031 0.000 1.012 85 T HN 0.266 nan 8.240 nan 0.000 0.530 86 V N 1.201 121.125 119.914 0.018 0.000 2.407 86 V HA -0.109 4.011 4.120 0.000 0.000 0.248 86 V C 2.591 178.750 176.094 0.107 0.000 1.055 86 V CA 1.194 63.548 62.300 0.090 0.000 1.049 86 V CB -0.851 31.034 31.823 0.103 0.000 0.662 86 V HN 0.763 nan 8.190 nan 0.000 0.455 87 I N -0.051 120.563 120.570 0.072 0.000 2.286 87 I HA -0.232 3.939 4.170 0.000 0.000 0.248 87 I C 2.570 178.782 176.117 0.157 0.000 1.115 87 I CA 1.538 62.907 61.300 0.115 0.000 1.392 87 I CB -1.199 36.837 38.000 0.061 0.000 1.065 87 I HN 0.449 nan 8.210 nan 0.000 0.418 88 Q N 0.271 120.125 119.800 0.090 0.000 2.124 88 Q HA -0.166 4.175 4.340 0.000 0.000 0.202 88 Q C 2.386 178.443 176.000 0.095 0.000 0.977 88 Q CA 1.374 57.215 55.803 0.063 0.000 0.850 88 Q CB -0.032 28.722 28.738 0.026 0.000 0.901 88 Q HN 0.481 nan 8.270 nan 0.000 0.429 89 I N -0.128 120.538 120.570 0.161 0.000 2.202 89 I HA -0.265 3.905 4.170 0.000 0.000 0.242 89 I C 2.140 178.446 176.117 0.315 0.000 1.091 89 I CA 0.983 62.455 61.300 0.286 0.000 1.368 89 I CB -0.298 37.853 38.000 0.251 0.000 1.058 89 I HN 0.156 nan 8.210 nan 0.000 0.410 90 F N 2.491 122.491 119.950 0.082 0.000 2.091 90 F HA -0.307 4.220 4.527 0.000 0.000 0.299 90 F C 2.342 178.129 175.800 -0.022 0.000 1.103 90 F CA 1.853 59.861 58.000 0.013 0.000 1.228 90 F CB -0.535 38.441 39.000 -0.040 0.000 0.984 90 F HN 0.098 nan 8.300 nan 0.000 0.477 91 N N 0.428 119.099 118.700 -0.048 0.000 2.104 91 N HA -0.229 4.512 4.740 0.000 0.000 0.190 91 N C 2.081 177.421 175.510 -0.282 0.000 1.024 91 N CA 1.727 54.657 53.050 -0.199 0.000 0.853 91 N CB -0.585 37.862 38.487 -0.067 0.000 1.008 91 N HN 0.419 nan 8.380 nan 0.000 0.424 92 R N -0.636 119.702 120.500 -0.270 0.000 2.075 92 R HA 0.061 4.401 4.340 0.000 0.000 0.226 92 R C 1.196 177.110 176.300 -0.643 0.000 1.114 92 R CA 0.990 56.783 56.100 -0.513 0.000 0.972 92 R CB -0.064 29.810 30.300 -0.711 0.000 0.869 92 R HN 0.109 nan 8.270 nan 0.000 0.437 93 F N 0.186 120.054 119.950 -0.137 0.000 2.717 93 F HA 0.361 4.888 4.527 0.000 0.000 0.295 93 F C 1.392 177.165 175.800 -0.045 0.000 1.117 93 F CA 0.081 58.039 58.000 -0.070 0.000 1.361 93 F CB -0.071 38.922 39.000 -0.011 0.000 1.112 93 F HN 0.048 nan 8.300 nan 0.000 0.594 94 G N -0.001 108.720 108.800 -0.132 0.000 2.664 94 G HA2 0.267 4.227 3.960 0.000 0.000 0.242 94 G HA3 0.267 4.227 3.960 0.000 0.000 0.242 94 G C -1.222 173.539 174.900 -0.231 0.000 1.225 94 G CA -0.026 44.843 45.100 -0.384 0.000 0.849 94 G HN 0.316 nan 8.290 nan 0.000 0.581 95 Y N -2.393 117.840 120.300 -0.112 0.000 2.562 95 Y HA 0.593 5.144 4.550 0.000 0.000 0.345 95 Y C -0.615 175.272 175.900 -0.021 0.000 1.045 95 Y CA -1.704 56.363 58.100 -0.055 0.000 1.028 95 Y CB 1.125 39.586 38.460 0.001 0.000 1.297 95 Y HN 0.370 nan 8.280 nan 0.000 0.463 96 V N 3.007 122.985 119.914 0.108 0.000 2.432 96 V HA 0.513 4.633 4.120 0.000 0.000 0.275 96 V C -0.198 175.984 176.094 0.148 0.000 1.043 96 V CA -0.447 61.898 62.300 0.074 0.000 0.925 96 V CB 0.843 32.688 31.823 0.036 0.000 0.985 96 V HN 0.803 nan 8.190 nan 0.000 0.466 97 K N 5.411 125.895 120.400 0.140 0.000 2.578 97 K HA 0.462 4.782 4.320 0.000 0.000 0.269 97 K C -3.077 173.595 176.600 0.120 0.000 0.941 97 K CA -1.724 54.658 56.287 0.159 0.000 0.847 97 K CB 2.899 35.560 32.500 0.269 0.000 1.397 97 K HN 0.288 nan 8.250 nan 0.000 0.422 98 P HA -0.037 nan 4.420 nan 0.000 0.269 98 P C -0.816 176.537 177.300 0.088 0.000 1.209 98 P CA -0.129 63.018 63.100 0.078 0.000 0.776 98 P CB 0.952 32.689 31.700 0.060 0.000 0.876 99 S N 2.092 117.839 115.700 0.079 0.000 2.573 99 S HA -0.055 4.415 4.470 0.000 0.000 0.297 99 S C 1.252 175.884 174.600 0.053 0.000 1.280 99 S CA 0.239 58.482 58.200 0.073 0.000 1.061 99 S CB -0.317 62.919 63.200 0.061 0.000 0.812 99 S HN 0.358 nan 8.310 nan 0.000 0.500 100 S N 4.707 120.430 115.700 0.038 0.000 2.453 100 S HA 0.017 4.487 4.470 0.000 0.000 0.231 100 S C 1.839 176.448 174.600 0.014 0.000 1.005 100 S CA 0.661 58.872 58.200 0.018 0.000 0.949 100 S CB -0.093 63.099 63.200 -0.012 0.000 0.774 100 S HN 0.745 nan 8.310 nan 0.000 0.510 101 R N 0.869 121.379 120.500 0.016 0.000 2.156 101 R HA 0.203 4.543 4.340 0.000 0.000 0.207 101 R C -0.215 176.102 176.300 0.028 0.000 1.040 101 R CA 0.614 56.726 56.100 0.020 0.000 1.013 101 R CB 0.055 30.367 30.300 0.020 0.000 0.931 101 R HN 0.256 nan 8.270 nan 0.000 0.465 102 N N 0.314 119.033 118.700 0.033 0.000 2.716 102 N HA 0.156 4.896 4.740 0.000 0.000 0.253 102 N C -2.417 173.114 175.510 0.036 0.000 1.170 102 N CA -1.173 51.897 53.050 0.034 0.000 0.807 102 N CB 2.098 40.606 38.487 0.036 0.000 1.183 102 N HN -0.192 nan 8.380 nan 0.000 0.524 103 P HA -0.231 nan 4.420 nan 0.000 0.219 103 P C 1.291 178.611 177.300 0.034 0.000 1.146 103 P CA 1.045 64.166 63.100 0.034 0.000 0.808 103 P CB 0.260 31.977 31.700 0.029 0.000 0.779 104 E N -0.054 120.164 120.200 0.031 0.000 2.409 104 E HA -0.065 4.285 4.350 0.000 0.000 0.198 104 E C 0.026 176.646 176.600 0.033 0.000 1.024 104 E CA 0.739 57.157 56.400 0.030 0.000 0.861 104 E CB -0.563 29.153 29.700 0.026 0.000 0.788 104 E HN 0.070 nan 8.360 nan 0.000 0.521 105 V N 3.197 123.134 119.914 0.038 0.000 2.370 105 V HA 0.203 4.323 4.120 0.000 0.000 0.283 105 V C 0.324 176.447 176.094 0.049 0.000 1.023 105 V CA -0.595 61.731 62.300 0.042 0.000 0.857 105 V CB 1.325 33.175 31.823 0.045 0.000 0.985 105 V HN 0.166 nan 8.190 nan 0.000 0.443 106 M N 5.632 125.260 119.600 0.047 0.000 2.185 106 M HA 0.484 4.965 4.480 0.000 0.000 0.357 106 M C -0.188 176.148 176.300 0.059 0.000 1.260 106 M CA -0.121 55.210 55.300 0.051 0.000 1.124 106 M CB 0.964 33.589 32.600 0.041 0.000 1.600 106 M HN 0.500 nan 8.290 nan 0.000 0.467 107 K N 2.161 122.604 120.400 0.071 0.000 2.395 107 K HA 0.525 4.846 4.320 0.000 0.000 0.247 107 K C -0.840 175.799 176.600 0.065 0.000 0.973 107 K CA -0.801 55.535 56.287 0.081 0.000 0.828 107 K CB 2.598 35.163 32.500 0.109 0.000 1.272 107 K HN 0.505 nan 8.250 nan 0.000 0.439 108 K N 1.918 122.362 120.400 0.073 0.000 2.206 108 K HA 0.325 4.645 4.320 0.000 0.000 0.264 108 K C -0.939 175.695 176.600 0.057 0.000 0.967 108 K CA -0.405 55.891 56.287 0.015 0.000 0.844 108 K CB 0.855 33.352 32.500 -0.004 0.000 1.099 108 K HN 0.429 nan 8.250 nan 0.000 0.441 109 K N 3.362 123.628 120.400 -0.222 0.000 2.435 109 K HA 0.464 4.784 4.320 0.000 0.000 0.251 109 K C -1.541 174.657 176.600 -0.670 0.000 0.954 109 K CA -1.134 54.965 56.287 -0.313 0.000 0.820 109 K CB 1.888 34.303 32.500 -0.142 0.000 1.292 109 K HN 0.290 nan 8.250 nan 0.000 0.436 110 L N 2.666 123.627 121.223 -0.436 0.000 2.529 110 L HA 0.437 4.777 4.340 0.000 0.000 0.258 110 L C -2.026 174.629 176.870 -0.359 0.000 1.032 110 L CA -0.206 54.486 54.840 -0.246 0.000 0.899 110 L CB 0.495 42.592 42.059 0.062 0.000 1.174 110 L HN 0.507 nan 8.230 nan 0.000 0.458 111 F N 2.876 122.916 119.950 0.149 0.000 2.325 111 F HA 0.711 5.238 4.527 0.000 0.000 0.369 111 F C 0.541 176.408 175.800 0.110 0.000 1.095 111 F CA -0.428 57.625 58.000 0.088 0.000 1.082 111 F CB 1.895 40.937 39.000 0.070 0.000 1.289 111 F HN 0.368 nan 8.300 nan 0.000 0.462 112 T N 1.757 116.409 114.554 0.164 0.000 2.956 112 T HA 0.496 4.846 4.350 0.000 0.000 0.312 112 T C -0.811 173.896 174.700 0.012 0.000 1.151 112 T CA -0.388 61.768 62.100 0.092 0.000 1.024 112 T CB 1.271 70.189 68.868 0.083 0.000 1.140 112 T HN 0.376 nan 8.240 nan 0.000 0.473 113 T N 5.026 119.576 114.554 -0.007 0.000 2.771 113 T HA 0.637 4.987 4.350 0.000 0.000 0.281 113 T C -0.308 174.355 174.700 -0.062 0.000 0.982 113 T CA -0.411 61.661 62.100 -0.046 0.000 0.978 113 T CB 0.212 69.057 68.868 -0.038 0.000 0.930 113 T HN 0.484 nan 8.240 nan 0.000 0.447 114 I N 4.136 124.648 120.570 -0.097 0.000 2.433 114 I HA 0.575 4.745 4.170 0.000 0.000 0.292 114 I C -0.019 176.031 176.117 -0.112 0.000 1.001 114 I CA -0.981 60.255 61.300 -0.106 0.000 1.119 114 I CB 1.725 39.641 38.000 -0.139 0.000 1.289 114 I HN 0.561 nan 8.210 nan 0.000 0.438 115 K N 3.357 123.705 120.400 -0.086 0.000 2.495 115 K HA 0.725 5.045 4.320 0.000 0.000 0.268 115 K C -0.465 176.097 176.600 -0.063 0.000 1.008 115 K CA -0.951 55.288 56.287 -0.080 0.000 0.882 115 K CB 1.738 34.195 32.500 -0.071 0.000 1.443 115 K HN 0.573 nan 8.250 nan 0.000 0.447 116 G N -0.898 107.866 108.800 -0.059 0.000 2.467 116 G HA2 0.404 4.364 3.960 0.000 0.000 0.257 116 G HA3 0.404 4.364 3.960 0.000 0.000 0.257 116 G C 0.844 175.715 174.900 -0.049 0.000 1.227 116 G CA -0.027 45.044 45.100 -0.048 0.000 0.835 116 G HN 1.264 nan 8.290 nan 0.000 0.556 117 G N -0.102 108.667 108.800 -0.051 0.000 2.179 117 G HA2 -0.237 3.723 3.960 0.000 0.000 0.260 117 G HA3 -0.237 3.723 3.960 0.000 0.000 0.260 117 G C 0.419 175.290 174.900 -0.049 0.000 0.977 117 G CA 0.772 45.842 45.100 -0.050 0.000 0.641 117 G HN 0.962 nan 8.290 nan 0.000 0.533 118 R N -0.761 119.709 120.500 -0.051 0.000 2.594 118 R HA 0.593 4.933 4.340 0.000 0.000 0.265 118 R C -0.938 175.331 176.300 -0.051 0.000 1.070 118 R CA -0.960 55.112 56.100 -0.048 0.000 0.909 118 R CB 0.815 31.089 30.300 -0.043 0.000 1.243 118 R HN 0.128 nan 8.270 nan 0.000 0.455 119 L N 4.389 125.580 121.223 -0.053 0.000 2.276 119 L HA 0.345 4.685 4.340 0.000 0.000 0.286 119 L C 0.377 177.221 176.870 -0.042 0.000 1.061 119 L CA -0.892 53.915 54.840 -0.055 0.000 0.807 119 L CB 1.045 43.061 42.059 -0.072 0.000 1.177 119 L HN 0.730 nan 8.230 nan 0.000 0.429 120 N N 2.822 121.499 118.700 -0.037 0.000 2.327 120 N HA -0.034 4.706 4.740 0.000 0.000 0.257 120 N C 0.786 176.290 175.510 -0.011 0.000 1.281 120 N CA -0.418 52.617 53.050 -0.026 0.000 0.942 120 N CB 0.093 38.564 38.487 -0.027 0.000 1.199 120 N HN 0.611 nan 8.380 nan 0.000 0.532 121 N N -0.094 118.604 118.700 -0.004 0.000 2.364 121 N HA -0.161 4.579 4.740 0.000 0.000 0.183 121 N C 1.042 176.578 175.510 0.043 0.000 1.022 121 N CA 1.018 54.072 53.050 0.007 0.000 0.883 121 N CB -0.381 38.101 38.487 -0.008 0.000 0.965 121 N HN 0.621 nan 8.380 nan 0.000 0.438 122 L N -0.830 120.428 121.223 0.059 0.000 2.591 122 L HA 0.227 4.567 4.340 0.000 0.000 0.228 122 L C 1.387 178.390 176.870 0.222 0.000 1.133 122 L CA 0.504 55.427 54.840 0.138 0.000 0.880 122 L CB -0.393 41.729 42.059 0.104 0.000 1.033 122 L HN 0.390 nan 8.230 nan 0.000 0.450 123 G N 0.527 109.389 108.800 0.103 0.000 2.157 123 G HA2 -0.247 3.713 3.960 0.000 0.000 0.239 123 G HA3 -0.247 3.713 3.960 0.000 0.000 0.239 123 G C 0.100 174.981 174.900 -0.032 0.000 0.982 123 G CA -0.299 44.803 45.100 0.004 0.000 0.650 123 G HN 0.208 nan 8.290 nan 0.000 0.527 124 L N 0.457 121.665 121.223 -0.025 0.000 2.334 124 L HA 0.817 5.157 4.340 0.000 0.000 0.277 124 L C 0.594 177.439 176.870 -0.043 0.000 1.075 124 L CA -0.192 54.611 54.840 -0.062 0.000 0.804 124 L CB 1.950 43.917 42.059 -0.153 0.000 1.174 124 L HN 0.206 nan 8.230 nan 0.000 0.438 125 T N 2.601 117.151 114.554 -0.007 0.000 2.802 125 T HA 0.594 4.944 4.350 0.000 0.000 0.311 125 T C -1.282 173.444 174.700 0.043 0.000 1.405 125 T CA -0.522 61.575 62.100 -0.005 0.000 1.016 125 T CB 1.158 70.014 68.868 -0.020 0.000 1.352 125 T HN 0.341 nan 8.240 nan 0.000 0.498 126 L N 3.237 124.465 121.223 0.010 0.000 2.334 126 L HA 0.656 4.996 4.340 0.000 0.000 0.273 126 L C 0.120 177.018 176.870 0.046 0.000 1.013 126 L CA -0.990 53.874 54.840 0.041 0.000 0.816 126 L CB 1.721 43.759 42.059 -0.035 0.000 1.278 126 L HN 0.588 nan 8.230 nan 0.000 0.431 127 N N 1.601 120.367 118.700 0.110 0.000 2.430 127 N HA 0.512 5.252 4.740 0.000 0.000 0.290 127 N C -1.440 174.120 175.510 0.084 0.000 1.063 127 N CA -0.339 52.743 53.050 0.053 0.000 0.883 127 N CB 2.333 40.818 38.487 -0.003 0.000 1.465 127 N HN 0.731 nan 8.380 nan 0.000 0.493 128 A N 3.506 126.345 122.820 0.030 0.000 2.276 128 A HA 0.337 4.657 4.320 0.000 0.000 0.300 128 A C 0.817 178.377 177.584 -0.039 0.000 1.235 128 A CA -0.387 51.666 52.037 0.027 0.000 0.867 128 A CB 0.739 19.749 19.000 0.016 0.000 1.137 128 A HN 0.804 nan 8.150 nan 0.000 0.527 129 K N 0.763 121.117 120.400 -0.076 0.000 2.141 129 K HA 0.134 4.454 4.320 0.000 0.000 0.202 129 K C -0.154 176.093 176.600 -0.589 0.000 1.045 129 K CA 1.052 57.139 56.287 -0.333 0.000 0.971 129 K CB 0.036 32.348 32.500 -0.314 0.000 0.795 129 K HN 0.928 nan 8.250 nan 0.000 0.459 130 H N -2.947 116.160 119.070 0.062 0.000 2.966 130 H HA 0.312 4.868 4.556 0.000 0.000 0.330 130 H C 0.217 175.584 175.328 0.066 0.000 1.292 130 H CA -0.289 55.791 56.048 0.053 0.000 1.127 130 H CB 1.462 31.251 29.762 0.046 0.000 1.863 130 H HN -0.013 nan 8.280 nan 0.000 0.543 131 A N 0.454 123.392 122.820 0.196 0.000 1.917 131 A HA -0.210 4.110 4.320 0.000 0.000 0.219 131 A C 1.961 179.637 177.584 0.154 0.000 1.182 131 A CA 2.390 54.511 52.037 0.140 0.000 0.633 131 A CB -1.023 18.039 19.000 0.104 0.000 0.819 131 A HN 0.668 nan 8.150 nan 0.000 0.448 132 S N -1.472 114.321 115.700 0.155 0.000 2.593 132 S HA 0.138 4.609 4.470 0.000 0.000 0.217 132 S C 0.416 175.117 174.600 0.170 0.000 0.966 132 S CA 0.552 58.835 58.200 0.139 0.000 0.914 132 S CB -0.025 63.227 63.200 0.087 0.000 0.776 132 S HN 0.602 nan 8.310 nan 0.000 0.523 133 E N 0.875 121.199 120.200 0.207 0.000 3.117 133 E HA 0.379 4.729 4.350 0.000 0.000 0.262 133 E C -1.378 175.344 176.600 0.203 0.000 1.202 133 E CA -0.322 56.206 56.400 0.214 0.000 0.853 133 E CB 0.456 30.305 29.700 0.249 0.000 1.426 133 E HN 0.482 nan 8.360 nan 0.000 0.387 134 I N 2.979 123.696 120.570 0.244 0.000 2.330 134 I HA 0.297 4.468 4.170 0.000 0.000 0.286 134 I C -0.261 176.055 176.117 0.331 0.000 1.025 134 I CA -0.610 60.830 61.300 0.234 0.000 1.197 134 I CB 1.221 39.338 38.000 0.195 0.000 1.358 134 I HN 0.306 nan 8.210 nan 0.000 0.467 135 N N 5.858 124.746 118.700 0.314 0.000 2.456 135 N HA 0.466 5.206 4.740 0.000 0.000 0.288 135 N C -0.930 174.777 175.510 0.327 0.000 1.059 135 N CA -0.743 52.534 53.050 0.378 0.000 0.946 135 N CB 1.984 40.776 38.487 0.510 0.000 1.150 135 N HN 0.343 nan 8.380 nan 0.000 0.479 136 L N 3.036 124.391 121.223 0.219 0.000 2.289 136 L HA 0.464 4.804 4.340 0.000 0.000 0.285 136 L C -1.605 175.216 176.870 -0.083 0.000 1.049 136 L CA -0.309 54.612 54.840 0.135 0.000 0.804 136 L CB 0.206 42.405 42.059 0.233 0.000 1.195 136 L HN 0.479 nan 8.230 nan 0.000 0.428 137 Y N 3.848 124.161 120.300 0.022 0.000 2.462 137 Y HA 0.369 4.919 4.550 0.000 0.000 0.346 137 Y C -1.241 174.686 175.900 0.046 0.000 0.976 137 Y CA -0.420 57.706 58.100 0.043 0.000 1.044 137 Y CB 1.845 40.335 38.460 0.050 0.000 1.230 137 Y HN 0.558 nan 8.280 nan 0.000 0.455 138 Y N 4.564 124.930 120.300 0.110 0.000 2.385 138 Y HA 0.345 4.895 4.550 0.000 0.000 0.341 138 Y C 0.403 176.396 175.900 0.156 0.000 0.965 138 Y CA -0.707 57.445 58.100 0.086 0.000 1.180 138 Y CB 0.035 38.595 38.460 0.167 0.000 1.139 138 Y HN 0.925 nan 8.280 nan 0.000 0.502 139 Q N 2.116 121.684 119.800 -0.386 0.000 1.918 139 Q HA -0.356 3.984 4.340 0.000 0.000 0.390 139 Q C -0.129 175.859 176.000 -0.020 0.000 0.761 139 Q CA 1.967 57.595 55.803 -0.291 0.000 0.885 139 Q CB -0.911 27.536 28.738 -0.486 0.000 3.219 139 Q HN 0.784 nan 8.270 nan 0.000 0.778 140 D N 1.118 121.545 120.400 0.046 0.000 2.368 140 D HA 0.073 4.713 4.640 0.000 0.000 0.218 140 D C -0.233 176.287 176.300 0.367 0.000 1.112 140 D CA 0.219 54.310 54.000 0.152 0.000 0.834 140 D CB 0.128 40.965 40.800 0.062 0.000 0.953 140 D HN 0.257 nan 8.370 nan 0.000 0.505 141 E N 1.256 121.679 120.200 0.372 0.000 2.130 141 E HA 0.013 4.363 4.350 0.000 0.000 0.284 141 E C -0.743 175.972 176.600 0.191 0.000 1.018 141 E CA -0.667 55.925 56.400 0.319 0.000 0.817 141 E CB 0.600 30.491 29.700 0.318 0.000 1.078 141 E HN 0.003 nan 8.360 nan 0.000 0.396 142 Y N 5.335 125.563 120.300 -0.120 0.000 2.620 142 Y HA 0.023 4.573 4.550 0.000 0.000 0.330 142 Y C -0.021 175.729 175.900 -0.250 0.000 1.186 142 Y CA 0.464 58.205 58.100 -0.597 0.000 1.467 142 Y CB 0.535 38.754 38.460 -0.401 0.000 1.262 142 Y HN 0.646 nan 8.280 nan 0.000 0.550 143 L N 3.185 123.792 121.223 -1.027 0.000 2.541 143 L HA 0.300 4.641 4.340 0.000 0.000 0.187 143 L C 0.253 176.542 176.870 -0.967 0.000 1.098 143 L CA 0.223 54.654 54.840 -0.682 0.000 0.846 143 L CB -0.136 41.771 42.059 -0.253 0.000 1.151 143 L HN 0.496 nan 8.230 nan 0.000 0.492 144 S N -1.597 113.529 115.700 -0.957 0.000 2.625 144 S HA 0.552 5.022 4.470 0.000 0.000 0.271 144 S C -0.925 173.571 174.600 -0.175 0.000 1.161 144 S CA -0.569 57.324 58.200 -0.511 0.000 0.820 144 S CB 2.476 65.451 63.200 -0.375 0.000 1.137 144 S HN 0.011 nan 8.310 nan 0.000 0.470 145 T N 1.729 116.244 114.554 -0.065 0.000 2.861 145 T HA 0.487 4.837 4.350 0.000 0.000 0.287 145 T C -1.408 173.272 174.700 -0.033 0.000 1.003 145 T CA -0.407 61.780 62.100 0.145 0.000 0.977 145 T CB 0.756 69.749 68.868 0.208 0.000 0.996 145 T HN 0.445 nan 8.240 nan 0.000 0.448 146 W N 1.849 123.197 121.300 0.081 0.000 2.570 146 W HA 0.383 5.043 4.660 0.000 0.000 0.337 146 W C -0.375 176.198 176.519 0.090 0.000 1.067 146 W CA -0.448 56.944 57.345 0.079 0.000 1.229 146 W CB 1.679 31.181 29.460 0.071 0.000 1.355 146 W HN 0.526 nan 8.180 nan 0.000 0.555 147 D N 3.559 124.123 120.400 0.273 0.000 2.460 147 D HA 0.353 4.993 4.640 0.000 0.000 0.232 147 D C -1.073 175.369 176.300 0.236 0.000 1.079 147 D CA -0.138 53.984 54.000 0.204 0.000 0.864 147 D CB 0.422 41.293 40.800 0.119 0.000 1.048 147 D HN 0.185 nan 8.370 nan 0.000 0.523 148 L N 3.492 124.860 121.223 0.242 0.000 2.296 148 L HA 0.399 4.739 4.340 0.000 0.000 0.286 148 L C 0.119 177.096 176.870 0.179 0.000 1.023 148 L CA -0.947 54.058 54.840 0.274 0.000 0.812 148 L CB 1.343 43.577 42.059 0.291 0.000 1.223 148 L HN 0.280 nan 8.230 nan 0.000 0.421 149 N N 3.278 122.039 118.700 0.102 0.000 2.446 149 N HA 0.269 5.009 4.740 0.000 0.000 0.265 149 N C -0.053 175.393 175.510 -0.106 0.000 0.975 149 N CA -0.518 52.526 53.050 -0.010 0.000 0.928 149 N CB 1.374 39.821 38.487 -0.067 0.000 1.160 149 N HN 0.407 nan 8.380 nan 0.000 0.495 150 L N 2.564 123.782 121.223 -0.008 0.000 2.627 150 L HA 0.190 4.530 4.340 0.000 0.000 0.232 150 L C 2.006 178.848 176.870 -0.046 0.000 1.150 150 L CA 0.567 55.415 54.840 0.014 0.000 0.917 150 L CB -1.421 40.681 42.059 0.072 0.000 1.104 150 L HN 0.713 nan 8.230 nan 0.000 0.445 151 S N -0.041 115.603 115.700 -0.093 0.000 2.370 151 S HA -0.256 4.214 4.470 0.000 0.000 0.226 151 S C 2.147 176.710 174.600 -0.062 0.000 1.033 151 S CA 1.517 59.680 58.200 -0.063 0.000 1.011 151 S CB 0.013 63.170 63.200 -0.071 0.000 0.852 151 S HN 0.496 nan 8.310 nan 0.000 0.457 152 K N 0.747 121.069 120.400 -0.129 0.000 2.209 152 K HA -0.048 4.272 4.320 0.000 0.000 0.204 152 K C 1.588 178.184 176.600 -0.005 0.000 1.048 152 K CA 1.558 57.788 56.287 -0.095 0.000 0.940 152 K CB -0.242 32.153 32.500 -0.174 0.000 0.729 152 K HN 0.741 nan 8.250 nan 0.000 0.451 153 I N -3.042 117.557 120.570 0.047 0.000 3.914 153 I HA 0.162 4.332 4.170 0.000 0.000 0.333 153 I C 0.692 176.955 176.117 0.243 0.000 1.449 153 I CA -0.301 61.100 61.300 0.168 0.000 1.135 153 I CB 0.356 38.512 38.000 0.260 0.000 1.073 153 I HN -0.039 nan 8.210 nan 0.000 0.401 154 E N 2.336 122.629 120.200 0.156 0.000 2.147 154 E HA -0.113 4.237 4.350 0.000 0.000 0.199 154 E C 0.073 176.831 176.600 0.263 0.000 1.005 154 E CA 1.231 57.740 56.400 0.183 0.000 0.810 154 E CB 0.116 29.869 29.700 0.089 0.000 0.736 154 E HN 0.577 nan 8.360 nan 0.000 0.460 155 K N 0.639 121.160 120.400 0.201 0.000 2.507 155 K HA 0.399 4.719 4.320 0.000 0.000 0.252 155 K C -0.925 175.766 176.600 0.152 0.000 0.943 155 K CA -0.322 56.084 56.287 0.198 0.000 0.808 155 K CB 2.096 34.781 32.500 0.308 0.000 1.142 155 K HN -0.083 nan 8.250 nan 0.000 0.426 156 L N 2.410 123.608 121.223 -0.042 0.000 2.333 156 L HA 0.615 4.955 4.340 0.000 0.000 0.269 156 L C -0.522 176.236 176.870 -0.186 0.000 1.010 156 L CA -1.344 53.433 54.840 -0.106 0.000 0.818 156 L CB 2.150 44.095 42.059 -0.189 0.000 1.306 156 L HN 0.302 nan 8.230 nan 0.000 0.430 157 V N 3.453 123.245 119.914 -0.204 0.000 2.409 157 V HA 0.360 4.480 4.120 0.000 0.000 0.290 157 V C -0.620 175.329 176.094 -0.242 0.000 1.017 157 V CA -0.471 61.666 62.300 -0.272 0.000 0.841 157 V CB 2.184 33.774 31.823 -0.388 0.000 1.003 157 V HN 0.430 nan 8.190 nan 0.000 0.426 158 L N 7.502 128.616 121.223 -0.181 0.000 2.325 158 L HA 0.806 5.146 4.340 0.000 0.000 0.281 158 L C -0.721 176.030 176.870 -0.199 0.000 1.004 158 L CA -0.048 54.664 54.840 -0.212 0.000 0.823 158 L CB 1.821 43.770 42.059 -0.183 0.000 1.236 158 L HN 0.404 nan 8.230 nan 0.000 0.415 159 V N 5.439 125.176 119.914 -0.294 0.000 2.487 159 V HA 0.497 4.617 4.120 0.000 0.000 0.298 159 V C -0.564 175.421 176.094 -0.181 0.000 1.028 159 V CA -0.449 61.771 62.300 -0.133 0.000 0.860 159 V CB 1.421 33.200 31.823 -0.074 0.000 0.991 159 V HN 0.534 nan 8.190 nan 0.000 0.427 160 F N 2.544 122.591 119.950 0.162 0.000 2.421 160 F HA 0.789 5.316 4.527 0.000 0.000 0.337 160 F C 0.560 176.399 175.800 0.065 0.000 1.105 160 F CA -0.462 57.612 58.000 0.124 0.000 1.049 160 F CB 1.818 40.878 39.000 0.099 0.000 1.139 160 F HN 0.572 nan 8.300 nan 0.000 0.479 161 A N 2.804 125.717 122.820 0.155 0.000 2.331 161 A HA 0.631 4.951 4.320 0.000 0.000 0.320 161 A C -0.534 177.037 177.584 -0.021 0.000 1.138 161 A CA -0.803 51.149 52.037 -0.142 0.000 0.790 161 A CB 0.684 19.430 19.000 -0.424 0.000 1.206 161 A HN 0.600 nan 8.150 nan 0.000 0.470 162 E N 1.305 121.450 120.200 -0.093 0.000 2.366 162 E HA 0.424 4.774 4.350 0.000 0.000 0.266 162 E C 0.213 176.838 176.600 0.042 0.000 1.051 162 E CA 0.123 56.531 56.400 0.014 0.000 0.884 162 E CB 1.277 31.021 29.700 0.075 0.000 1.006 162 E HN 0.741 nan 8.360 nan 0.000 0.417 163 T N -1.134 113.472 114.554 0.087 0.000 2.908 163 T HA 0.761 5.111 4.350 0.000 0.000 0.290 163 T C 0.134 174.850 174.700 0.027 0.000 1.034 163 T CA -0.793 61.293 62.100 -0.024 0.000 1.010 163 T CB 0.858 69.617 68.868 -0.182 0.000 1.068 163 T HN 0.287 nan 8.240 nan 0.000 0.481 164 I N 1.317 121.833 120.570 -0.091 0.000 2.509 164 I HA 0.670 4.840 4.170 0.000 0.000 0.293 164 I C 0.704 176.714 176.117 -0.179 0.000 1.020 164 I CA -0.299 60.891 61.300 -0.183 0.000 1.088 164 I CB 1.672 39.455 38.000 -0.362 0.000 1.267 164 I HN 1.311 nan 8.210 nan 0.000 0.430 165 G N 4.209 112.927 108.800 -0.137 0.000 2.707 165 G HA2 -0.170 3.790 3.960 0.000 0.000 0.686 165 G HA3 -0.170 3.790 3.960 0.000 0.000 0.686 165 G C -0.621 174.228 174.900 -0.085 0.000 1.315 165 G CA -0.877 44.156 45.100 -0.111 0.000 0.832 165 G HN 0.827 nan 8.290 nan 0.000 0.573 166 R N 0.522 120.988 120.500 -0.056 0.000 2.537 166 R HA 0.529 4.869 4.340 0.000 0.000 0.280 166 R C 1.081 177.382 176.300 0.002 0.000 1.058 166 R CA 0.256 56.342 56.100 -0.022 0.000 1.057 166 R CB 0.193 30.486 30.300 -0.011 0.000 0.973 166 R HN 1.770 nan 8.270 nan 0.000 0.438 167 A N 4.304 127.139 122.820 0.024 0.000 2.546 167 A HA 0.014 4.334 4.320 0.000 0.000 0.243 167 A C 0.137 177.791 177.584 0.118 0.000 1.063 167 A CA 0.193 52.271 52.037 0.069 0.000 0.757 167 A CB -0.045 18.995 19.000 0.066 0.000 0.991 167 A HN 1.040 nan 8.150 nan 0.000 0.503 168 N N -0.461 118.353 118.700 0.190 0.000 2.741 168 N HA -0.170 4.570 4.740 0.000 0.000 0.251 168 N C 0.145 175.890 175.510 0.392 0.000 1.112 168 N CA 1.445 54.660 53.050 0.275 0.000 0.750 168 N CB -2.019 36.573 38.487 0.175 0.000 1.119 168 N HN 1.131 nan 8.380 nan 0.000 0.561 169 S N -1.693 114.148 115.700 0.234 0.000 2.654 169 S HA 0.642 5.112 4.470 0.000 0.000 0.283 169 S C -1.536 172.921 174.600 -0.239 0.000 1.180 169 S CA -1.264 56.964 58.200 0.047 0.000 1.021 169 S CB 2.648 65.829 63.200 -0.032 0.000 1.018 169 S HN -0.228 nan 8.310 nan 0.000 0.532 170 P HA -0.136 nan 4.420 nan 0.000 0.219 170 P C 1.200 178.302 177.300 -0.330 0.000 1.146 170 P CA 1.159 63.680 63.100 -0.965 0.000 0.808 170 P CB -0.011 31.202 31.700 -0.812 0.000 0.779 171 E N -0.235 119.839 120.200 -0.211 0.000 2.479 171 E HA -0.034 4.316 4.350 0.000 0.000 0.193 171 E C 0.412 176.959 176.600 -0.089 0.000 1.049 171 E CA 0.024 56.354 56.400 -0.117 0.000 0.870 171 E CB -0.473 29.163 29.700 -0.108 0.000 0.944 171 E HN 0.302 nan 8.360 nan 0.000 0.492 172 E N 1.377 121.532 120.200 -0.074 0.000 2.452 172 E HA -0.045 4.305 4.350 0.000 0.000 0.261 172 E C -0.616 175.861 176.600 -0.204 0.000 0.987 172 E CA 0.468 56.780 56.400 -0.147 0.000 0.926 172 E CB 0.509 30.160 29.700 -0.081 0.000 0.934 172 E HN 0.192 nan 8.360 nan 0.000 0.452 173 Q N 2.474 122.044 119.800 -0.383 0.000 2.433 173 Q HA 0.512 4.853 4.340 0.000 0.000 0.279 173 Q C -1.363 174.338 176.000 -0.498 0.000 1.105 173 Q CA -0.776 54.894 55.803 -0.221 0.000 0.815 173 Q CB 1.855 30.620 28.738 0.044 0.000 1.403 173 Q HN 0.406 nan 8.270 nan 0.000 0.435 174 F N 0.388 120.400 119.950 0.103 0.000 2.557 174 F HA 0.305 4.832 4.527 0.000 0.000 0.316 174 F C -0.508 175.038 175.800 -0.424 0.000 1.141 174 F CA -0.653 57.224 58.000 -0.205 0.000 0.922 174 F CB 1.669 40.450 39.000 -0.365 0.000 1.194 174 F HN 0.491 nan 8.300 nan 0.000 0.443 175 H N 4.099 122.742 119.070 -0.712 0.000 2.638 175 H HA 0.397 4.953 4.556 0.000 0.000 0.317 175 H C -1.366 173.650 175.328 -0.519 0.000 1.006 175 H CA -0.892 54.695 56.048 -0.767 0.000 1.222 175 H CB 0.801 29.702 29.762 -1.434 0.000 1.419 175 H HN 0.493 nan 8.280 nan 0.000 0.489 176 F N 4.185 124.036 119.950 -0.164 0.000 2.434 176 F HA 0.056 4.583 4.527 0.000 0.000 0.358 176 F C 1.637 177.243 175.800 -0.324 0.000 1.136 176 F CA -0.084 57.822 58.000 -0.157 0.000 1.157 176 F CB 1.355 40.323 39.000 -0.054 0.000 1.167 176 F HN 0.575 nan 8.300 nan 0.000 0.539 177 T N -1.153 113.282 114.554 -0.199 0.000 2.971 177 T HA 0.295 4.645 4.350 0.000 0.000 0.252 177 T C 0.380 175.028 174.700 -0.086 0.000 1.022 177 T CA -0.124 61.823 62.100 -0.255 0.000 0.980 177 T CB 0.157 68.841 68.868 -0.306 0.000 1.044 177 T HN 0.348 nan 8.240 nan 0.000 0.501 178 K N 0.637 121.050 120.400 0.021 0.000 2.498 178 K HA 0.806 5.126 4.320 0.000 0.000 0.254 178 K C -1.585 175.057 176.600 0.069 0.000 0.933 178 K CA -0.936 55.366 56.287 0.024 0.000 0.806 178 K CB 2.690 35.279 32.500 0.148 0.000 1.301 178 K HN 0.232 nan 8.250 nan 0.000 0.432 179 A N 1.973 124.676 122.820 -0.194 0.000 2.594 179 A HA 0.751 5.072 4.320 0.000 0.000 0.295 179 A C -2.045 175.237 177.584 -0.505 0.000 1.071 179 A CA -0.683 51.256 52.037 -0.164 0.000 0.685 179 A CB 1.045 19.954 19.000 -0.150 0.000 1.285 179 A HN 0.626 nan 8.150 nan 0.000 0.405 180 Y N -0.008 120.270 120.300 -0.038 0.000 2.477 180 Y HA 0.647 5.197 4.550 0.000 0.000 0.347 180 Y C 0.021 175.827 175.900 -0.157 0.000 0.981 180 Y CA -0.538 57.524 58.100 -0.064 0.000 1.033 180 Y CB 2.514 40.974 38.460 0.000 0.000 1.245 180 Y HN 0.735 nan 8.280 nan 0.000 0.455 181 M N 4.286 123.861 119.600 -0.042 0.000 2.129 181 M HA 0.553 5.033 4.480 0.000 0.000 0.348 181 M C -2.090 174.132 176.300 -0.130 0.000 1.116 181 M CA -0.654 54.556 55.300 -0.150 0.000 1.022 181 M CB 0.453 32.935 32.600 -0.198 0.000 1.599 181 M HN 0.622 nan 8.290 nan 0.000 0.449 182 L N 5.304 126.366 121.223 -0.269 0.000 2.313 182 L HA 0.720 5.060 4.340 0.000 0.000 0.283 182 L C 0.090 176.702 176.870 -0.430 0.000 1.013 182 L CA -0.145 54.404 54.840 -0.486 0.000 0.816 182 L CB 1.940 43.387 42.059 -1.020 0.000 1.236 182 L HN 0.810 nan 8.230 nan 0.000 0.419 183 T N -1.640 112.873 114.554 -0.069 0.000 2.754 183 T HA 0.584 4.934 4.350 0.000 0.000 0.296 183 T C -0.515 174.365 174.700 0.300 0.000 1.205 183 T CA -0.848 61.352 62.100 0.165 0.000 1.009 183 T CB 1.526 70.461 68.868 0.113 0.000 1.368 183 T HN 0.604 nan 8.240 nan 0.000 0.509 184 E N -0.145 120.190 120.200 0.225 0.000 2.257 184 E HA -0.157 4.193 4.350 0.000 0.000 0.217 184 E C -0.293 176.393 176.600 0.144 0.000 1.248 184 E CA 0.173 56.667 56.400 0.156 0.000 0.691 184 E CB -1.435 28.336 29.700 0.118 0.000 1.185 184 E HN 0.672 nan 8.360 nan 0.000 0.377 185 I N 0.891 121.534 120.570 0.123 0.000 2.754 185 I HA -0.007 4.163 4.170 0.000 0.000 0.285 185 I C 0.959 177.033 176.117 -0.072 0.000 1.166 185 I CA -0.095 61.156 61.300 -0.081 0.000 1.417 185 I CB 0.400 38.332 38.000 -0.114 0.000 1.382 185 I HN 0.177 nan 8.210 nan 0.000 0.588 186 N N 5.173 123.797 118.700 -0.127 0.000 2.405 186 N HA 0.132 4.872 4.740 0.000 0.000 0.269 186 N C -1.096 174.379 175.510 -0.058 0.000 1.249 186 N CA -0.404 52.604 53.050 -0.070 0.000 0.974 186 N CB 0.423 38.869 38.487 -0.069 0.000 1.204 186 N HN 0.544 nan 8.380 nan 0.000 0.565 187 D N -0.155 120.227 120.400 -0.030 0.000 2.304 187 D HA 0.018 4.658 4.640 0.000 0.000 0.250 187 D C 1.280 177.572 176.300 -0.013 0.000 1.107 187 D CA -0.492 53.501 54.000 -0.012 0.000 0.885 187 D CB 1.359 42.162 40.800 0.005 0.000 1.192 187 D HN 0.292 nan 8.370 nan 0.000 0.436 188 I N 2.481 123.054 120.570 0.006 0.000 2.208 188 I HA -0.268 3.903 4.170 0.000 0.000 0.245 188 I C 1.979 178.101 176.117 0.008 0.000 1.097 188 I CA 1.782 63.089 61.300 0.012 0.000 1.363 188 I CB -0.516 37.515 38.000 0.051 0.000 1.051 188 I HN 0.522 nan 8.210 nan 0.000 0.413 189 T N -0.080 114.485 114.554 0.019 0.000 2.652 189 T HA -0.162 4.188 4.350 0.000 0.000 0.267 189 T C 2.046 176.741 174.700 -0.008 0.000 1.039 189 T CA 1.959 64.066 62.100 0.012 0.000 1.153 189 T CB -0.439 68.441 68.868 0.019 0.000 0.863 189 T HN 0.371 nan 8.240 nan 0.000 0.428 190 S N 1.099 116.793 115.700 -0.010 0.000 2.368 190 S HA 0.002 4.472 4.470 0.000 0.000 0.225 190 S C 1.899 176.482 174.600 -0.028 0.000 1.030 190 S CA 0.630 58.819 58.200 -0.019 0.000 0.999 190 S CB -0.343 62.847 63.200 -0.016 0.000 0.844 190 S HN 0.160 nan 8.310 nan 0.000 0.459 191 L N 1.332 122.535 121.223 -0.033 0.000 2.217 191 L HA 0.070 4.410 4.340 0.000 0.000 0.211 191 L C 1.944 178.785 176.870 -0.048 0.000 1.107 191 L CA 1.149 55.962 54.840 -0.045 0.000 0.783 191 L CB -1.117 40.906 42.059 -0.060 0.000 0.919 191 L HN 0.301 nan 8.230 nan 0.000 0.442 192 I N -0.278 120.268 120.570 -0.041 0.000 2.193 192 I HA -0.209 3.961 4.170 0.000 0.000 0.240 192 I C 2.017 178.108 176.117 -0.042 0.000 1.084 192 I CA 0.896 62.168 61.300 -0.047 0.000 1.365 192 I CB -0.920 37.059 38.000 -0.034 0.000 1.064 192 I HN 0.302 nan 8.210 nan 0.000 0.410 193 N N 1.169 119.848 118.700 -0.034 0.000 2.244 193 N HA -0.139 4.602 4.740 0.000 0.000 0.183 193 N C 1.122 176.610 175.510 -0.037 0.000 1.016 193 N CA 1.034 54.062 53.050 -0.035 0.000 0.866 193 N CB -0.292 38.175 38.487 -0.034 0.000 0.980 193 N HN 0.339 nan 8.380 nan 0.000 0.430 194 D N -0.290 120.089 120.400 -0.035 0.000 2.363 194 D HA 0.096 4.736 4.640 0.000 0.000 0.226 194 D C 1.111 177.389 176.300 -0.037 0.000 1.020 194 D CA 0.482 54.462 54.000 -0.034 0.000 0.892 194 D CB -0.218 40.563 40.800 -0.031 0.000 0.900 194 D HN 0.318 nan 8.370 nan 0.000 0.531 195 G N 0.110 108.885 108.800 -0.043 0.000 2.137 195 G HA2 -0.301 3.659 3.960 0.000 0.000 0.237 195 G HA3 -0.301 3.659 3.960 0.000 0.000 0.237 195 G C 1.055 175.926 174.900 -0.047 0.000 1.002 195 G CA 0.440 45.513 45.100 -0.046 0.000 0.702 195 G HN 0.325 nan 8.290 nan 0.000 0.515 196 V N -0.080 119.805 119.914 -0.049 0.000 2.436 196 V HA 0.310 4.430 4.120 0.000 0.000 0.240 196 V C 1.780 177.837 176.094 -0.060 0.000 1.040 196 V CA 1.236 63.507 62.300 -0.049 0.000 1.052 196 V CB -0.133 31.662 31.823 -0.047 0.000 0.707 196 V HN 0.362 nan 8.190 nan 0.000 0.469 197 L N 1.664 122.843 121.223 -0.073 0.000 2.349 197 L HA 0.432 4.772 4.340 0.000 0.000 0.275 197 L C -0.385 176.420 176.870 -0.108 0.000 1.115 197 L CA -0.091 54.692 54.840 -0.095 0.000 0.820 197 L CB 1.440 43.437 42.059 -0.104 0.000 1.135 197 L HN 0.234 nan 8.230 nan 0.000 0.445 198 V N 1.888 121.727 119.914 -0.124 0.000 3.046 198 V HA 0.637 4.757 4.120 0.000 0.000 0.316 198 V C -0.514 175.468 176.094 -0.186 0.000 1.104 198 V CA -0.945 61.273 62.300 -0.135 0.000 1.006 198 V CB 2.078 33.840 31.823 -0.102 0.000 1.058 198 V HN 0.847 nan 8.190 nan 0.000 0.440 199 M N 2.527 122.001 119.600 -0.210 0.000 2.243 199 M HA 0.592 5.072 4.480 0.000 0.000 0.324 199 M C -1.714 174.469 176.300 -0.194 0.000 1.031 199 M CA -0.223 54.919 55.300 -0.263 0.000 0.949 199 M CB 1.384 33.733 32.600 -0.420 0.000 1.615 199 M HN 0.872 nan 8.290 nan 0.000 0.430 200 D N 5.029 125.333 120.400 -0.159 0.000 2.168 200 D HA 0.498 5.138 4.640 0.000 0.000 0.246 200 D C -0.832 175.381 176.300 -0.144 0.000 1.050 200 D CA -0.025 53.886 54.000 -0.148 0.000 0.857 200 D CB 1.712 42.392 40.800 -0.199 0.000 1.169 200 D HN 0.598 nan 8.370 nan 0.000 0.453 201 L N 1.639 122.800 121.223 -0.103 0.000 2.307 201 L HA 0.494 4.834 4.340 0.000 0.000 0.282 201 L C -0.433 176.351 176.870 -0.144 0.000 1.051 201 L CA -0.664 54.130 54.840 -0.078 0.000 0.804 201 L CB 1.351 43.395 42.059 -0.025 0.000 1.197 201 L HN 0.369 nan 8.230 nan 0.000 0.431 202 C N 4.982 124.161 119.300 -0.203 0.000 3.328 202 C HA 0.521 4.981 4.460 0.000 0.000 0.230 202 C C -0.190 174.534 174.990 -0.444 0.000 1.232 202 C CA -0.635 58.209 59.018 -0.290 0.000 1.431 202 C CB -0.706 26.983 27.740 -0.086 0.000 1.818 202 C HN 0.526 nan 8.230 nan 0.000 0.484 203 I N 3.095 123.245 120.570 -0.700 0.000 2.509 203 I HA 0.679 4.849 4.170 0.000 0.000 0.293 203 I C -0.512 175.159 176.117 -0.743 0.000 1.020 203 I CA 0.095 61.003 61.300 -0.653 0.000 1.088 203 I CB 1.785 39.366 38.000 -0.699 0.000 1.267 203 I HN 0.523 nan 8.210 nan 0.000 0.430 204 D N 3.932 124.019 120.400 -0.522 0.000 2.643 204 D HA 0.461 5.101 4.640 0.000 0.000 0.283 204 D C -1.300 174.933 176.300 -0.112 0.000 1.242 204 D CA -0.827 53.038 54.000 -0.224 0.000 0.863 204 D CB 1.789 42.588 40.800 -0.002 0.000 1.382 204 D HN 0.548 nan 8.370 nan 0.000 0.444 205 Q N 0.012 119.843 119.800 0.051 0.000 2.281 205 Q HA 0.247 4.587 4.340 0.000 0.000 0.263 205 Q C -1.960 174.092 176.000 0.087 0.000 0.989 205 Q CA -0.681 55.168 55.803 0.077 0.000 0.852 205 Q CB 1.850 30.688 28.738 0.167 0.000 1.337 205 Q HN 0.419 nan 8.270 nan 0.000 0.418 206 D N 5.041 125.483 120.400 0.069 0.000 2.402 206 D HA 0.126 4.766 4.640 0.000 0.000 0.235 206 D C 0.718 177.050 176.300 0.052 0.000 1.226 206 D CA 0.126 54.162 54.000 0.061 0.000 0.918 206 D CB 0.664 41.495 40.800 0.052 0.000 1.043 206 D HN 0.719 nan 8.370 nan 0.000 0.506 207 L N 2.197 123.452 121.223 0.053 0.000 2.109 207 L HA -0.113 4.227 4.340 0.000 0.000 0.207 207 L C 2.392 179.282 176.870 0.033 0.000 1.086 207 L CA 0.374 55.240 54.840 0.043 0.000 0.760 207 L CB -0.255 41.828 42.059 0.040 0.000 0.910 207 L HN 0.263 nan 8.230 nan 0.000 0.437 208 S N 0.105 115.826 115.700 0.035 0.000 2.370 208 S HA -0.168 4.303 4.470 0.000 0.000 0.226 208 S C 1.642 176.257 174.600 0.025 0.000 1.033 208 S CA 1.382 59.600 58.200 0.029 0.000 1.011 208 S CB -0.123 63.095 63.200 0.030 0.000 0.852 208 S HN 0.390 nan 8.310 nan 0.000 0.457 209 K N 1.102 121.517 120.400 0.026 0.000 2.437 209 K HA 0.268 4.588 4.320 0.000 0.000 0.198 209 K C 0.036 176.647 176.600 0.019 0.000 1.024 209 K CA 0.061 56.361 56.287 0.021 0.000 1.148 209 K CB 0.311 32.824 32.500 0.021 0.000 0.860 209 K HN 0.105 nan 8.250 nan 0.000 0.515 210 S N 1.823 117.535 115.700 0.021 0.000 3.631 210 S HA -0.118 4.352 4.470 0.000 0.000 0.366 210 S C -0.130 174.481 174.600 0.018 0.000 0.993 210 S CA 0.964 59.175 58.200 0.019 0.000 1.167 210 S CB -0.923 62.285 63.200 0.014 0.000 0.909 210 S HN 0.271 nan 8.310 nan 0.000 0.478 211 K N 0.892 121.306 120.400 0.023 0.000 2.106 211 K HA 0.646 4.966 4.320 0.000 0.000 0.246 211 K C 1.077 177.692 176.600 0.024 0.000 0.987 211 K CA -0.133 56.165 56.287 0.017 0.000 0.904 211 K CB 0.683 33.193 32.500 0.017 0.000 1.071 211 K HN 0.303 nan 8.250 nan 0.000 0.453 212 G N 1.357 110.165 108.800 0.013 0.000 2.580 212 G HA2 0.349 4.309 3.960 0.000 0.000 0.278 212 G HA3 0.349 4.309 3.960 0.000 0.000 0.278 212 G C -2.254 172.648 174.900 0.003 0.000 1.212 212 G CA -0.899 44.211 45.100 0.016 0.000 0.939 212 G HN 0.310 nan 8.290 nan 0.000 0.513 213 P HA 0.116 nan 4.420 nan 0.000 0.274 213 P C -1.011 176.235 177.300 -0.090 0.000 1.231 213 P CA -0.001 63.014 63.100 -0.141 0.000 0.790 213 P CB 0.832 32.323 31.700 -0.347 0.000 0.951 214 H N 0.905 119.830 119.070 -0.242 0.000 2.792 214 H HA 0.220 4.776 4.556 0.000 0.000 0.298 214 H C -0.912 174.287 175.328 -0.216 0.000 1.042 214 H CA -0.713 55.236 56.048 -0.165 0.000 1.300 214 H CB 0.555 30.263 29.762 -0.090 0.000 1.431 214 H HN 0.232 nan 8.280 nan 0.000 0.496 215 D N 4.024 124.418 120.400 -0.010 0.000 2.316 215 D HA 0.056 4.696 4.640 0.000 0.000 0.245 215 D C 0.691 176.989 176.300 -0.004 0.000 1.171 215 D CA -0.340 53.603 54.000 -0.095 0.000 0.856 215 D CB 0.887 41.651 40.800 -0.059 0.000 1.090 215 D HN 0.653 nan 8.370 nan 0.000 0.476 216 R N 2.362 122.813 120.500 -0.082 0.000 2.313 216 R HA 0.315 4.655 4.340 0.000 0.000 0.199 216 R C 0.861 177.259 176.300 0.163 0.000 0.958 216 R CA 0.288 56.403 56.100 0.025 0.000 1.047 216 R CB 0.107 30.447 30.300 0.066 0.000 0.955 216 R HN 0.623 nan 8.270 nan 0.000 0.481 217 G N 1.863 110.771 108.800 0.180 0.000 2.895 217 G HA2 -0.141 3.819 3.960 0.000 0.000 0.686 217 G HA3 -0.141 3.819 3.960 0.000 0.000 0.686 217 G C -2.906 172.237 174.900 0.406 0.000 1.108 217 G CA -1.330 43.927 45.100 0.261 0.000 0.761 217 G HN -0.111 nan 8.290 nan 0.000 0.611 218 P HA 0.196 nan 4.420 nan 0.000 0.262 218 P C -0.221 177.202 177.300 0.204 0.000 1.199 218 P CA 0.239 63.492 63.100 0.254 0.000 0.763 218 P CB 0.199 32.081 31.700 0.304 0.000 0.790 219 H N 2.482 121.478 119.070 -0.123 0.000 2.604 219 H HA 0.288 4.844 4.556 0.000 0.000 0.306 219 H C 0.002 175.090 175.328 -0.399 0.000 1.075 219 H CA -0.661 55.182 56.048 -0.342 0.000 1.357 219 H CB 0.111 29.730 29.762 -0.239 0.000 1.426 219 H HN 0.287 nan 8.280 nan 0.000 0.470 220 L N 4.730 125.662 121.223 -0.484 0.000 2.319 220 L HA 0.348 4.688 4.340 0.000 0.000 0.280 220 L C -0.186 176.455 176.870 -0.381 0.000 1.099 220 L CA 0.151 54.681 54.840 -0.517 0.000 0.828 220 L CB -0.040 41.494 42.059 -0.875 0.000 1.150 220 L HN 0.635 nan 8.230 nan 0.000 0.442 221 R N 5.200 125.558 120.500 -0.236 0.000 2.836 221 R HA 0.701 5.041 4.340 0.000 0.000 0.269 221 R C -1.456 174.781 176.300 -0.105 0.000 1.010 221 R CA -1.031 54.984 56.100 -0.141 0.000 0.930 221 R CB 2.330 32.580 30.300 -0.083 0.000 1.218 221 R HN 0.636 nan 8.270 nan 0.000 0.473 222 I N 1.450 121.985 120.570 -0.059 0.000 2.656 222 I HA 0.375 4.545 4.170 0.000 0.000 0.292 222 I C -2.684 173.426 176.117 -0.011 0.000 1.144 222 I CA -2.587 58.691 61.300 -0.036 0.000 1.038 222 I CB 3.175 41.163 38.000 -0.020 0.000 1.244 222 I HN 0.341 nan 8.210 nan 0.000 0.420 223 P HA 0.125 nan 4.420 nan 0.000 0.268 223 P C 0.825 178.136 177.300 0.019 0.000 1.204 223 P CA -0.218 62.884 63.100 0.003 0.000 0.768 223 P CB 0.525 32.221 31.700 -0.007 0.000 0.842 224 I N 2.226 122.818 120.570 0.036 0.000 2.194 224 I HA -0.253 3.917 4.170 0.000 0.000 0.246 224 I C 2.119 178.246 176.117 0.016 0.000 1.093 224 I CA 2.362 63.694 61.300 0.053 0.000 1.355 224 I CB -1.767 36.291 38.000 0.096 0.000 1.046 224 I HN 0.396 nan 8.210 nan 0.000 0.413 225 S N 0.668 116.368 115.700 -0.001 0.000 2.465 225 S HA -0.168 4.302 4.470 0.000 0.000 0.241 225 S C 1.545 176.139 174.600 -0.010 0.000 1.000 225 S CA 0.895 59.086 58.200 -0.016 0.000 0.964 225 S CB -0.429 62.760 63.200 -0.018 0.000 0.763 225 S HN 0.516 nan 8.310 nan 0.000 0.512 226 K N 0.426 120.826 120.400 -0.001 0.000 2.397 226 K HA 0.380 4.700 4.320 0.000 0.000 0.202 226 K C 1.132 177.744 176.600 0.020 0.000 1.022 226 K CA -0.166 56.121 56.287 0.001 0.000 1.141 226 K CB -0.039 32.455 32.500 -0.009 0.000 0.857 226 K HN 0.326 nan 8.250 nan 0.000 0.514 227 L N 1.815 123.063 121.223 0.042 0.000 2.131 227 L HA -0.220 4.120 4.340 0.000 0.000 0.210 227 L C 1.861 178.806 176.870 0.125 0.000 1.092 227 L CA 1.316 56.221 54.840 0.108 0.000 0.759 227 L CB -0.394 41.728 42.059 0.106 0.000 0.903 227 L HN 0.334 nan 8.230 nan 0.000 0.435 228 D N -0.994 119.444 120.400 0.064 0.000 2.371 228 D HA -0.149 4.491 4.640 0.000 0.000 0.221 228 D C 1.642 177.965 176.300 0.038 0.000 0.986 228 D CA 0.667 54.702 54.000 0.059 0.000 0.899 228 D CB -0.105 40.712 40.800 0.029 0.000 0.902 228 D HN 0.156 nan 8.370 nan 0.000 0.530 229 K N -0.216 120.194 120.400 0.017 0.000 2.262 229 K HA 0.094 4.414 4.320 0.000 0.000 0.200 229 K C 1.834 178.409 176.600 -0.041 0.000 1.049 229 K CA 0.020 56.302 56.287 -0.009 0.000 0.979 229 K CB -0.156 32.333 32.500 -0.018 0.000 0.773 229 K HN 0.195 nan 8.250 nan 0.000 0.474 230 L N -0.350 120.837 121.223 -0.060 0.000 2.127 230 L HA 0.057 4.397 4.340 0.000 0.000 0.203 230 L C -0.071 176.585 176.870 -0.358 0.000 1.080 230 L CA 1.389 56.090 54.840 -0.232 0.000 0.768 230 L CB 0.040 41.928 42.059 -0.286 0.000 0.924 230 L HN -0.024 nan 8.230 nan 0.000 0.444 231 Y N -1.088 119.220 120.300 0.013 0.000 2.376 231 Y HA 0.418 4.968 4.550 0.000 0.000 0.340 231 Y C 1.198 177.109 175.900 0.019 0.000 0.965 231 Y CA -0.738 57.374 58.100 0.021 0.000 1.078 231 Y CB 1.344 39.819 38.460 0.025 0.000 1.193 231 Y HN -0.172 nan 8.280 nan 0.000 0.452 232 R N 0.725 121.324 120.500 0.165 0.000 2.240 232 R HA 0.001 4.341 4.340 0.000 0.000 0.203 232 R C -0.198 176.163 176.300 0.102 0.000 1.011 232 R CA 0.412 56.574 56.100 0.103 0.000 1.007 232 R CB 0.135 30.478 30.300 0.071 0.000 0.911 232 R HN 0.465 nan 8.270 nan 0.000 0.468 233 N N 0.468 119.245 118.700 0.128 0.000 2.399 233 N HA 0.346 5.086 4.740 0.000 0.000 0.284 233 N C -1.586 173.969 175.510 0.074 0.000 1.025 233 N CA -0.397 52.707 53.050 0.090 0.000 0.885 233 N CB 1.171 39.704 38.487 0.078 0.000 1.339 233 N HN -0.091 nan 8.380 nan 0.000 0.487 234 I N 1.592 122.199 120.570 0.062 0.000 2.478 234 I HA 0.340 4.510 4.170 0.000 0.000 0.287 234 I C -0.569 175.603 176.117 0.093 0.000 1.042 234 I CA -0.652 60.682 61.300 0.057 0.000 1.067 234 I CB 2.005 40.032 38.000 0.045 0.000 1.233 234 I HN 0.457 nan 8.210 nan 0.000 0.431 235 E N 6.563 126.822 120.200 0.099 0.000 2.222 235 E HA 0.381 4.731 4.350 0.000 0.000 0.267 235 E C -0.896 175.750 176.600 0.077 0.000 0.884 235 E CA -0.944 55.502 56.400 0.077 0.000 0.764 235 E CB 2.099 31.810 29.700 0.018 0.000 1.169 235 E HN 0.475 nan 8.360 nan 0.000 0.413 236 R N 4.829 125.339 120.500 0.016 0.000 2.316 236 R HA 0.163 4.503 4.340 0.000 0.000 0.314 236 R C 0.730 176.900 176.300 -0.216 0.000 1.069 236 R CA 0.057 56.003 56.100 -0.258 0.000 0.959 236 R CB 0.451 30.611 30.300 -0.233 0.000 0.987 236 R HN 0.663 nan 8.270 nan 0.000 0.446 237 L N 4.279 125.327 121.223 -0.291 0.000 2.354 237 L HA 0.154 4.494 4.340 0.000 0.000 0.212 237 L C 0.412 177.141 176.870 -0.236 0.000 1.091 237 L CA 0.360 55.074 54.840 -0.211 0.000 0.828 237 L CB 0.072 42.001 42.059 -0.218 0.000 0.973 237 L HN 0.509 nan 8.230 nan 0.000 0.461 238 L N 0.000 121.039 121.223 -0.307 0.000 2.949 238 L HA 0.000 4.340 4.340 0.000 0.000 0.249 238 L CA 0.000 54.662 54.840 -0.297 0.000 0.813 238 L CB 0.000 41.859 42.059 -0.333 0.000 0.961 238 L HN 0.000 nan 8.230 nan 0.000 0.502