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 1puu_1_A DATA FIRST_RESID 1 DATA SEQUENCE YERLSLRTVQ QTTGAEYFSF ITLLRDFVSS GSFSNNIPLL RQSTIPVSEG DATA SEQUENCE SRFVLVELTN AGGDSITAAI DVTNLYVVAY QAGQQSYFLK DAPAGAETQD DATA SEQUENCE FAGTTRSSLP FNGSYPDLER YAGHRDQIPL GIDQLIASVT ALRFPGGSTR DATA SEQUENCE TQARSILILI QMISEAARFN PILWRARQYI NSGASFLPDV YMLELETSWG DATA SEQUENCE QQSTQVQHST DGVFNNPIAL ALPPGNVVTL TNIRDVIASL AIMLFVCGE 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 Y HA 0.000 nan 4.550 nan 0.000 0.201 1 Y C 0.000 175.843 175.900 -0.095 0.000 1.272 1 Y CA 0.000 58.090 58.100 -0.017 0.000 1.940 1 Y CB 0.000 38.462 38.460 0.003 0.000 1.050 2 E N 2.031 122.190 120.200 -0.069 0.000 2.413 2 E HA 0.123 4.473 4.350 -0.000 0.000 0.263 2 E C -0.774 175.710 176.600 -0.194 0.000 1.015 2 E CA 0.043 56.260 56.400 -0.306 0.000 0.916 2 E CB 0.898 29.968 29.700 -1.051 0.000 0.947 2 E HN 0.549 nan 8.360 nan 0.000 0.440 3 R N 4.014 124.446 120.500 -0.114 0.000 2.435 3 R HA 0.283 4.623 4.340 -0.000 0.000 0.308 3 R C -1.204 175.088 176.300 -0.013 0.000 0.975 3 R CA -0.734 55.347 56.100 -0.031 0.000 0.867 3 R CB 0.405 30.719 30.300 0.023 0.000 1.171 3 R HN 0.194 nan 8.270 nan 0.000 0.470 4 L N 2.758 123.994 121.223 0.022 0.000 2.317 4 L HA 0.504 4.844 4.340 -0.000 0.000 0.281 4 L C -0.161 176.860 176.870 0.252 0.000 1.024 4 L CA -0.093 54.818 54.840 0.117 0.000 0.810 4 L CB 1.895 43.988 42.059 0.057 0.000 1.240 4 L HN 0.698 nan 8.230 nan 0.000 0.427 5 S N 2.802 118.640 115.700 0.231 0.000 2.542 5 S HA 0.904 5.374 4.470 -0.000 0.000 0.293 5 S C -1.159 173.437 174.600 -0.006 0.000 1.089 5 S CA -0.783 57.484 58.200 0.111 0.000 0.961 5 S CB 2.046 65.276 63.200 0.049 0.000 1.062 5 S HN 0.470 nan 8.310 nan 0.000 0.483 6 L N 1.522 122.594 121.223 -0.252 0.000 2.438 6 L HA 0.588 4.928 4.340 -0.000 0.000 0.270 6 L C -0.801 175.943 176.870 -0.210 0.000 0.972 6 L CA -0.456 54.163 54.840 -0.368 0.000 0.831 6 L CB 1.987 43.450 42.059 -0.993 0.000 1.273 6 L HN 0.813 nan 8.230 nan 0.000 0.405 7 R N 2.633 123.066 120.500 -0.111 0.000 2.234 7 R HA 0.436 4.776 4.340 -0.000 0.000 0.324 7 R C -0.601 175.658 176.300 -0.068 0.000 1.054 7 R CA -0.117 55.941 56.100 -0.069 0.000 0.912 7 R CB 0.785 31.066 30.300 -0.031 0.000 1.030 7 R HN 0.761 nan 8.270 nan 0.000 0.455 8 T N 0.169 114.683 114.554 -0.068 0.000 2.801 8 T HA 0.475 4.824 4.350 -0.000 0.000 0.306 8 T C 0.289 174.970 174.700 -0.032 0.000 1.020 8 T CA -0.711 61.357 62.100 -0.054 0.000 0.948 8 T CB 0.685 69.512 68.868 -0.067 0.000 0.962 8 T HN 0.377 nan 8.240 nan 0.000 0.465 9 V N 1.257 121.159 119.914 -0.020 0.000 3.165 9 V HA 0.585 4.705 4.120 -0.000 0.000 0.309 9 V C 0.408 176.498 176.094 -0.005 0.000 1.267 9 V CA -1.209 61.085 62.300 -0.010 0.000 1.067 9 V CB 1.827 33.647 31.823 -0.006 0.000 1.082 9 V HN 0.544 nan 8.190 nan 0.000 0.451 10 Q N 0.075 119.874 119.800 -0.002 0.000 2.482 10 Q HA 0.155 4.495 4.340 -0.000 0.000 0.209 10 Q C 1.352 177.355 176.000 0.004 0.000 0.961 10 Q CA 0.879 56.683 55.803 0.002 0.000 0.945 10 Q CB 0.051 28.791 28.738 0.003 0.000 1.012 10 Q HN 0.760 nan 8.270 nan 0.000 0.515 11 Q N -1.430 118.372 119.800 0.004 0.000 2.317 11 Q HA 0.132 4.472 4.340 -0.000 0.000 0.220 11 Q C 0.126 176.133 176.000 0.011 0.000 0.873 11 Q CA 0.258 56.065 55.803 0.007 0.000 0.936 11 Q CB 0.185 28.927 28.738 0.006 0.000 1.105 11 Q HN 0.127 nan 8.270 nan 0.000 0.520 12 T N 3.441 118.002 114.554 0.011 0.000 2.908 12 T HA 0.136 4.486 4.350 -0.000 0.000 0.301 12 T C 0.572 175.291 174.700 0.032 0.000 1.019 12 T CA 0.482 62.596 62.100 0.023 0.000 1.152 12 T CB 0.493 69.372 68.868 0.018 0.000 0.966 12 T HN 0.352 nan 8.240 nan 0.000 0.540 13 T N 0.382 114.965 114.554 0.049 0.000 2.927 13 T HA 0.535 4.885 4.350 -0.000 0.000 0.281 13 T C 1.763 176.516 174.700 0.090 0.000 0.998 13 T CA -0.473 61.656 62.100 0.048 0.000 1.019 13 T CB 1.493 70.382 68.868 0.036 0.000 1.061 13 T HN 0.481 nan 8.240 nan 0.000 0.518 14 G N 0.411 109.250 108.800 0.065 0.000 2.440 14 G HA2 -0.063 3.897 3.960 -0.000 0.000 0.218 14 G HA3 -0.063 3.897 3.960 -0.000 0.000 0.218 14 G C 1.745 176.747 174.900 0.170 0.000 1.154 14 G CA 0.814 45.980 45.100 0.110 0.000 0.767 14 G HN 1.110 nan 8.290 nan 0.000 0.552 15 A N 0.976 123.844 122.820 0.081 0.000 1.908 15 A HA -0.095 4.225 4.320 -0.000 0.000 0.218 15 A C 2.177 179.884 177.584 0.204 0.000 1.181 15 A CA 2.069 54.165 52.037 0.098 0.000 0.627 15 A CB -0.467 18.551 19.000 0.030 0.000 0.818 15 A HN 0.487 nan 8.150 nan 0.000 0.445 16 E N -1.786 118.516 120.200 0.169 0.000 2.077 16 E HA -0.216 4.134 4.350 -0.000 0.000 0.193 16 E C 1.915 178.661 176.600 0.243 0.000 0.989 16 E CA 1.510 58.014 56.400 0.173 0.000 0.800 16 E CB -0.346 29.426 29.700 0.119 0.000 0.746 16 E HN 0.820 nan 8.360 nan 0.000 0.452 17 Y N 0.705 121.094 120.300 0.148 0.000 2.145 17 Y HA -0.264 4.286 4.550 -0.000 0.000 0.286 17 Y C 2.016 178.076 175.900 0.266 0.000 1.145 17 Y CA 1.524 59.739 58.100 0.191 0.000 1.148 17 Y CB -0.497 38.053 38.460 0.150 0.000 0.981 17 Y HN 0.048 nan 8.280 nan 0.000 0.507 18 F N 0.177 120.129 119.950 0.003 0.000 2.126 18 F HA -0.225 4.302 4.527 -0.000 0.000 0.299 18 F C 2.774 178.519 175.800 -0.091 0.000 1.096 18 F CA 2.077 60.006 58.000 -0.119 0.000 1.255 18 F CB -0.944 38.023 39.000 -0.055 0.000 0.997 18 F HN 0.159 nan 8.300 nan 0.000 0.479 19 S N -0.117 115.641 115.700 0.097 0.000 2.368 19 S HA -0.269 4.201 4.470 -0.000 0.000 0.225 19 S C 2.070 176.622 174.600 -0.080 0.000 1.030 19 S CA 1.492 59.696 58.200 0.006 0.000 0.999 19 S CB -1.018 62.261 63.200 0.132 0.000 0.844 19 S HN 0.517 nan 8.310 nan 0.000 0.459 20 F N 2.475 122.339 119.950 -0.143 0.000 2.069 20 F HA -0.076 4.451 4.527 -0.000 0.000 0.298 20 F C 1.874 177.536 175.800 -0.229 0.000 1.113 20 F CA 1.569 59.483 58.000 -0.143 0.000 1.214 20 F CB -0.454 38.490 39.000 -0.092 0.000 0.978 20 F HN 0.199 nan 8.300 nan 0.000 0.474 21 I N 0.262 120.536 120.570 -0.492 0.000 2.286 21 I HA -0.246 3.924 4.170 -0.000 0.000 0.248 21 I C 2.317 178.132 176.117 -0.504 0.000 1.115 21 I CA 1.641 62.590 61.300 -0.585 0.000 1.392 21 I CB -2.035 35.649 38.000 -0.527 0.000 1.065 21 I HN 0.213 nan 8.210 nan 0.000 0.418 22 T N 1.797 116.027 114.554 -0.541 0.000 2.708 22 T HA -0.113 4.237 4.350 -0.000 0.000 0.266 22 T C 2.165 176.699 174.700 -0.278 0.000 1.037 22 T CA 1.130 62.965 62.100 -0.442 0.000 1.146 22 T CB -0.354 68.197 68.868 -0.529 0.000 0.865 22 T HN 0.239 nan 8.240 nan 0.000 0.435 23 L N 0.425 121.491 121.223 -0.261 0.000 2.079 23 L HA -0.080 4.260 4.340 -0.000 0.000 0.210 23 L C 2.471 179.239 176.870 -0.169 0.000 1.081 23 L CA 0.786 55.526 54.840 -0.166 0.000 0.752 23 L CB -0.590 41.387 42.059 -0.137 0.000 0.896 23 L HN 0.232 nan 8.230 nan 0.000 0.433 24 L N -0.054 120.973 121.223 -0.326 0.000 2.046 24 L HA -0.188 4.152 4.340 -0.000 0.000 0.208 24 L C 2.706 179.501 176.870 -0.124 0.000 1.077 24 L CA 1.679 56.358 54.840 -0.267 0.000 0.747 24 L CB -0.500 41.287 42.059 -0.453 0.000 0.896 24 L HN 0.072 nan 8.230 nan 0.000 0.432 25 R N -0.384 120.016 120.500 -0.167 0.000 2.073 25 R HA -0.157 4.183 4.340 -0.000 0.000 0.234 25 R C 1.979 178.232 176.300 -0.077 0.000 1.134 25 R CA 1.595 57.624 56.100 -0.117 0.000 0.952 25 R CB -0.582 29.637 30.300 -0.135 0.000 0.850 25 R HN 0.438 nan 8.270 nan 0.000 0.433 26 D N 0.203 120.563 120.400 -0.068 0.000 2.106 26 D HA -0.220 4.420 4.640 -0.000 0.000 0.191 26 D C 1.594 177.881 176.300 -0.022 0.000 0.997 26 D CA 1.271 55.248 54.000 -0.037 0.000 0.834 26 D CB -0.367 40.425 40.800 -0.014 0.000 0.956 26 D HN 0.113 nan 8.370 nan 0.000 0.448 27 F N 1.321 121.216 119.950 -0.092 0.000 2.113 27 F HA -0.186 4.341 4.527 -0.000 0.000 0.297 27 F C 2.208 177.967 175.800 -0.068 0.000 1.103 27 F CA 1.260 59.218 58.000 -0.069 0.000 1.248 27 F CB -0.093 38.868 39.000 -0.065 0.000 0.999 27 F HN -0.084 nan 8.300 nan 0.000 0.475 28 V N -2.011 117.913 119.914 0.015 0.000 3.141 28 V HA 0.055 4.175 4.120 -0.000 0.000 0.265 28 V C 0.950 176.955 176.094 -0.147 0.000 1.126 28 V CA 0.468 62.730 62.300 -0.064 0.000 1.141 28 V CB -1.452 30.383 31.823 0.021 0.000 0.743 28 V HN 0.180 nan 8.190 nan 0.000 0.492 29 S N 2.014 117.617 115.700 -0.161 0.000 2.525 29 S HA 0.166 4.636 4.470 -0.000 0.000 0.285 29 S C 1.486 175.966 174.600 -0.200 0.000 1.283 29 S CA 0.559 58.652 58.200 -0.179 0.000 1.072 29 S CB 1.182 64.279 63.200 -0.171 0.000 0.867 29 S HN 0.922 nan 8.310 nan 0.000 0.492 30 S N 3.078 118.672 115.700 -0.176 0.000 2.461 30 S HA 0.169 4.639 4.470 -0.000 0.000 0.228 30 S C 1.598 176.131 174.600 -0.112 0.000 1.005 30 S CA 0.659 58.777 58.200 -0.136 0.000 0.942 30 S CB -0.280 62.882 63.200 -0.063 0.000 0.776 30 S HN 1.377 nan 8.310 nan 0.000 0.514 31 G N 0.186 108.899 108.800 -0.145 0.000 2.232 31 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.226 31 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.226 31 G C 0.199 175.128 174.900 0.049 0.000 0.996 31 G CA 0.083 45.163 45.100 -0.033 0.000 0.626 31 G HN 0.681 nan 8.290 nan 0.000 0.509 32 S N 0.267 115.942 115.700 -0.041 0.000 2.654 32 S HA 0.876 5.346 4.470 -0.000 0.000 0.283 32 S C -0.615 173.901 174.600 -0.140 0.000 1.180 32 S CA -0.224 58.032 58.200 0.094 0.000 1.021 32 S CB 1.181 64.462 63.200 0.135 0.000 1.018 32 S HN 0.353 nan 8.310 nan 0.000 0.532 33 F N 0.308 120.255 119.950 -0.005 0.000 2.650 33 F HA 0.672 5.199 4.527 -0.000 0.000 0.320 33 F C 0.299 176.060 175.800 -0.064 0.000 1.091 33 F CA -0.961 57.022 58.000 -0.029 0.000 0.962 33 F CB 1.784 40.777 39.000 -0.013 0.000 1.363 33 F HN 0.463 nan 8.300 nan 0.000 0.482 34 S N 0.583 116.357 115.700 0.125 0.000 2.733 34 S HA 0.415 4.885 4.470 -0.000 0.000 0.294 34 S C -0.786 173.855 174.600 0.069 0.000 1.149 34 S CA -0.640 57.575 58.200 0.026 0.000 1.034 34 S CB -0.027 63.115 63.200 -0.096 0.000 1.015 34 S HN 0.737 nan 8.310 nan 0.000 0.486 35 N N 4.144 122.882 118.700 0.064 0.000 2.721 35 N HA -0.180 4.560 4.740 -0.000 0.000 0.249 35 N C -0.065 175.497 175.510 0.086 0.000 1.072 35 N CA 0.868 53.957 53.050 0.065 0.000 0.710 35 N CB -0.990 37.541 38.487 0.073 0.000 0.993 35 N HN 0.765 nan 8.380 nan 0.000 0.547 36 N N -2.611 116.156 118.700 0.113 0.000 2.979 36 N HA -0.176 4.564 4.740 -0.000 0.000 0.234 36 N C -0.800 174.901 175.510 0.317 0.000 0.938 36 N CA 1.336 54.468 53.050 0.137 0.000 0.961 36 N CB -0.988 37.532 38.487 0.055 0.000 1.089 36 N HN 0.545 nan 8.380 nan 0.000 0.576 37 I N 1.380 122.116 120.570 0.277 0.000 2.404 37 I HA 0.321 4.491 4.170 -0.000 0.000 0.293 37 I C -2.187 173.961 176.117 0.052 0.000 0.992 37 I CA -1.935 59.480 61.300 0.191 0.000 1.149 37 I CB 1.827 39.884 38.000 0.095 0.000 1.315 37 I HN -0.309 nan 8.210 nan 0.000 0.446 38 P HA 0.109 nan 4.420 nan 0.000 0.266 38 P C -0.963 176.177 177.300 -0.266 0.000 1.193 38 P CA 0.205 63.005 63.100 -0.500 0.000 0.770 38 P CB 0.520 31.988 31.700 -0.386 0.000 0.836 39 L N 2.333 123.390 121.223 -0.277 0.000 2.342 39 L HA 0.425 4.765 4.340 -0.000 0.000 0.271 39 L C 0.321 177.164 176.870 -0.044 0.000 1.008 39 L CA -1.008 53.759 54.840 -0.121 0.000 0.818 39 L CB 1.241 43.240 42.059 -0.100 0.000 1.296 39 L HN 0.212 nan 8.230 nan 0.000 0.427 40 L N 1.581 122.823 121.223 0.033 0.000 2.475 40 L HA 0.359 4.699 4.340 -0.000 0.000 0.253 40 L C 0.594 177.494 176.870 0.050 0.000 1.198 40 L CA -0.547 54.309 54.840 0.028 0.000 0.814 40 L CB 0.350 42.450 42.059 0.069 0.000 1.134 40 L HN 0.552 nan 8.230 nan 0.000 0.478 41 R N 0.649 121.123 120.500 -0.044 0.000 2.694 41 R HA 0.100 4.440 4.340 -0.000 0.000 0.268 41 R C -0.382 175.815 176.300 -0.172 0.000 1.061 41 R CA -0.389 55.644 56.100 -0.112 0.000 1.133 41 R CB 0.262 30.470 30.300 -0.153 0.000 1.020 41 R HN 0.526 nan 8.270 nan 0.000 0.475 42 Q N 0.486 120.049 119.800 -0.395 0.000 2.386 42 Q HA -0.024 4.316 4.340 -0.000 0.000 0.282 42 Q C 0.590 176.418 176.000 -0.287 0.000 1.050 42 Q CA 0.304 55.780 55.803 -0.544 0.000 0.918 42 Q CB 0.579 28.843 28.738 -0.789 0.000 1.266 42 Q HN 0.667 nan 8.270 nan 0.000 0.423 43 S N -0.338 115.233 115.700 -0.216 0.000 3.009 43 S HA -0.044 4.426 4.470 -0.000 0.000 0.243 43 S C 1.082 175.596 174.600 -0.145 0.000 1.012 43 S CA 0.403 58.512 58.200 -0.152 0.000 1.113 43 S CB -0.584 62.552 63.200 -0.107 0.000 0.827 43 S HN 0.764 nan 8.310 nan 0.000 0.495 44 T N -1.368 113.082 114.554 -0.174 0.000 3.015 44 T HA 0.336 4.686 4.350 -0.000 0.000 0.250 44 T C 0.689 175.313 174.700 -0.126 0.000 1.057 44 T CA -0.435 61.580 62.100 -0.141 0.000 1.066 44 T CB -0.614 68.162 68.868 -0.154 0.000 0.959 44 T HN 0.477 nan 8.240 nan 0.000 0.488 45 I N 4.851 125.334 120.570 -0.145 0.000 2.828 45 I HA 0.086 4.256 4.170 -0.000 0.000 0.292 45 I C -1.886 174.160 176.117 -0.119 0.000 1.206 45 I CA -1.335 59.885 61.300 -0.133 0.000 1.420 45 I CB 0.148 38.053 38.000 -0.159 0.000 1.368 45 I HN 0.163 nan 8.210 nan 0.000 0.556 46 P HA 0.026 nan 4.420 nan 0.000 0.275 46 P C 1.024 178.286 177.300 -0.064 0.000 1.227 46 P CA -0.346 62.716 63.100 -0.062 0.000 0.781 46 P CB 1.290 32.966 31.700 -0.040 0.000 0.906 47 V N 1.248 121.141 119.914 -0.035 0.000 2.370 47 V HA -0.290 3.830 4.120 -0.000 0.000 0.252 47 V C 2.270 178.412 176.094 0.080 0.000 1.068 47 V CA 2.548 64.855 62.300 0.011 0.000 1.061 47 V CB -2.547 29.345 31.823 0.115 0.000 0.656 47 V HN 0.654 nan 8.190 nan 0.000 0.455 48 S N -0.570 115.166 115.700 0.061 0.000 2.442 48 S HA -0.130 4.340 4.470 -0.000 0.000 0.236 48 S C 1.102 175.742 174.600 0.067 0.000 1.007 48 S CA 0.763 59.007 58.200 0.073 0.000 0.965 48 S CB -0.766 62.454 63.200 0.034 0.000 0.773 48 S HN 0.743 nan 8.310 nan 0.000 0.504 49 E N 1.665 121.883 120.200 0.031 0.000 2.568 49 E HA 0.022 4.372 4.350 -0.000 0.000 0.262 49 E C 1.156 177.813 176.600 0.095 0.000 0.961 49 E CA 0.585 56.998 56.400 0.021 0.000 0.945 49 E CB 0.625 30.305 29.700 -0.032 0.000 0.924 49 E HN 0.419 nan 8.360 nan 0.000 0.467 50 G N 2.548 111.380 108.800 0.053 0.000 2.848 50 G HA2 -0.083 3.877 3.960 -0.000 0.000 0.208 50 G HA3 -0.083 3.877 3.960 -0.000 0.000 0.208 50 G C 0.765 175.769 174.900 0.173 0.000 1.152 50 G CA 0.157 45.272 45.100 0.025 0.000 0.789 50 G HN 0.355 nan 8.290 nan 0.000 0.531 51 S N -0.900 114.923 115.700 0.205 0.000 2.952 51 S HA 0.176 4.646 4.470 -0.000 0.000 0.251 51 S C 1.519 176.202 174.600 0.139 0.000 1.021 51 S CA -0.605 57.760 58.200 0.275 0.000 1.067 51 S CB 0.806 64.115 63.200 0.182 0.000 1.002 51 S HN 0.290 nan 8.310 nan 0.000 0.574 52 R N 1.186 121.681 120.500 -0.008 0.000 2.189 52 R HA 0.184 4.524 4.340 -0.000 0.000 0.223 52 R C -0.633 175.211 176.300 -0.761 0.000 1.092 52 R CA 1.305 57.138 56.100 -0.445 0.000 0.989 52 R CB -0.044 29.851 30.300 -0.675 0.000 0.876 52 R HN 0.244 nan 8.270 nan 0.000 0.457 53 F N -1.472 118.398 119.950 -0.133 0.000 2.588 53 F HA 0.471 4.998 4.527 -0.000 0.000 0.314 53 F C -0.563 175.110 175.800 -0.212 0.000 1.069 53 F CA -1.347 56.457 58.000 -0.326 0.000 0.931 53 F CB 1.951 40.469 39.000 -0.803 0.000 1.260 53 F HN -0.428 nan 8.300 nan 0.000 0.465 54 V N 3.010 122.954 119.914 0.049 0.000 2.628 54 V HA 0.516 4.636 4.120 -0.000 0.000 0.306 54 V C -0.912 175.146 176.094 -0.060 0.000 1.045 54 V CA -0.805 61.444 62.300 -0.085 0.000 0.905 54 V CB 1.963 33.736 31.823 -0.084 0.000 0.997 54 V HN 0.419 nan 8.190 nan 0.000 0.436 55 L N 4.096 125.280 121.223 -0.064 0.000 2.287 55 L HA 0.565 4.905 4.340 -0.000 0.000 0.287 55 L C -0.220 176.686 176.870 0.060 0.000 1.022 55 L CA -0.072 54.782 54.840 0.023 0.000 0.814 55 L CB 1.676 43.776 42.059 0.069 0.000 1.217 55 L HN 0.468 nan 8.230 nan 0.000 0.420 56 V N 3.839 123.823 119.914 0.117 0.000 2.357 56 V HA 0.392 4.512 4.120 -0.000 0.000 0.284 56 V C -0.001 176.184 176.094 0.150 0.000 1.018 56 V CA -0.725 61.692 62.300 0.196 0.000 0.841 56 V CB 1.597 33.579 31.823 0.266 0.000 0.991 56 V HN 0.715 nan 8.190 nan 0.000 0.437 57 E N 5.437 125.710 120.200 0.123 0.000 2.133 57 E HA 0.576 4.926 4.350 -0.000 0.000 0.274 57 E C -1.473 175.114 176.600 -0.021 0.000 0.930 57 E CA -0.578 55.852 56.400 0.051 0.000 0.770 57 E CB 1.324 31.053 29.700 0.048 0.000 1.104 57 E HN 0.599 nan 8.360 nan 0.000 0.403 58 L N 3.582 124.776 121.223 -0.049 0.000 2.322 58 L HA 0.473 4.813 4.340 -0.000 0.000 0.281 58 L C -0.452 176.373 176.870 -0.075 0.000 1.014 58 L CA -0.683 54.098 54.840 -0.099 0.000 0.815 58 L CB 2.108 44.103 42.059 -0.106 0.000 1.247 58 L HN 0.515 nan 8.230 nan 0.000 0.421 59 T N 2.020 116.530 114.554 -0.073 0.000 2.840 59 T HA 0.279 4.629 4.350 -0.000 0.000 0.287 59 T C -0.226 174.447 174.700 -0.044 0.000 0.991 59 T CA -0.766 61.303 62.100 -0.051 0.000 0.964 59 T CB 1.127 69.974 68.868 -0.035 0.000 0.954 59 T HN 0.717 nan 8.240 nan 0.000 0.438 60 N N 1.599 120.279 118.700 -0.033 0.000 2.418 60 N HA 0.489 5.229 4.740 -0.000 0.000 0.283 60 N C 1.605 177.111 175.510 -0.006 0.000 1.267 60 N CA -0.860 52.178 53.050 -0.021 0.000 0.975 60 N CB 0.928 39.407 38.487 -0.014 0.000 1.167 60 N HN 0.429 nan 8.380 nan 0.000 0.581 61 A N -0.305 122.515 122.820 -0.001 0.000 2.019 61 A HA -0.027 4.293 4.320 -0.000 0.000 0.219 61 A C 1.970 179.562 177.584 0.015 0.000 1.164 61 A CA 1.535 53.575 52.037 0.005 0.000 0.644 61 A CB -1.298 17.705 19.000 0.004 0.000 0.805 61 A HN 0.836 nan 8.150 nan 0.000 0.449 62 G N -2.013 106.802 108.800 0.025 0.000 3.026 62 G HA2 0.351 4.311 3.960 -0.000 0.000 0.208 62 G HA3 0.351 4.311 3.960 -0.000 0.000 0.208 62 G C 1.162 176.092 174.900 0.050 0.000 1.169 62 G CA 0.515 45.640 45.100 0.041 0.000 0.788 62 G HN 1.613 nan 8.290 nan 0.000 0.533 63 G N -0.044 108.775 108.800 0.031 0.000 2.179 63 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.260 63 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.260 63 G C -0.002 174.911 174.900 0.022 0.000 0.977 63 G CA 0.121 45.237 45.100 0.027 0.000 0.641 63 G HN 0.449 nan 8.290 nan 0.000 0.533 64 D N 0.804 121.219 120.400 0.025 0.000 2.382 64 D HA 0.569 5.209 4.640 -0.000 0.000 0.245 64 D C 0.265 176.526 176.300 -0.066 0.000 1.120 64 D CA 0.740 54.723 54.000 -0.028 0.000 0.890 64 D CB 1.413 42.205 40.800 -0.015 0.000 1.201 64 D HN 0.134 nan 8.370 nan 0.000 0.433 65 S N 0.249 115.885 115.700 -0.106 0.000 2.548 65 S HA 0.696 5.166 4.470 -0.000 0.000 0.276 65 S C -0.408 174.130 174.600 -0.104 0.000 1.129 65 S CA -0.779 57.370 58.200 -0.085 0.000 0.931 65 S CB 1.151 64.319 63.200 -0.053 0.000 1.068 65 S HN 0.446 nan 8.310 nan 0.000 0.480 66 I N -0.754 119.769 120.570 -0.079 0.000 2.894 66 I HA 0.817 4.987 4.170 -0.000 0.000 0.302 66 I C -0.956 175.145 176.117 -0.026 0.000 1.188 66 I CA -0.553 60.712 61.300 -0.058 0.000 1.014 66 I CB 2.581 40.547 38.000 -0.055 0.000 1.242 66 I HN 0.392 nan 8.210 nan 0.000 0.430 67 T N 3.402 117.944 114.554 -0.020 0.000 2.840 67 T HA 0.751 5.101 4.350 -0.000 0.000 0.287 67 T C -0.338 174.428 174.700 0.111 0.000 0.991 67 T CA -0.487 61.641 62.100 0.046 0.000 0.964 67 T CB 1.467 70.387 68.868 0.086 0.000 0.954 67 T HN 0.880 nan 8.240 nan 0.000 0.438 68 A N 2.563 125.472 122.820 0.148 0.000 2.306 68 A HA 0.857 5.177 4.320 -0.000 0.000 0.314 68 A C 0.183 177.882 177.584 0.191 0.000 1.164 68 A CA -0.780 51.364 52.037 0.178 0.000 0.822 68 A CB 0.539 19.603 19.000 0.106 0.000 1.130 68 A HN 0.998 nan 8.150 nan 0.000 0.496 69 A N 2.428 125.341 122.820 0.155 0.000 2.276 69 A HA 0.670 4.990 4.320 -0.000 0.000 0.316 69 A C -0.440 177.144 177.584 -0.000 0.000 1.229 69 A CA -0.339 51.675 52.037 -0.039 0.000 0.851 69 A CB 0.067 18.845 19.000 -0.369 0.000 1.165 69 A HN 0.720 nan 8.150 nan 0.000 0.513 70 I N 2.217 122.823 120.570 0.060 0.000 2.378 70 I HA 0.183 4.353 4.170 -0.000 0.000 0.291 70 I C -0.384 175.872 176.117 0.231 0.000 0.992 70 I CA -0.702 60.675 61.300 0.129 0.000 1.154 70 I CB 1.761 39.814 38.000 0.089 0.000 1.315 70 I HN 0.604 nan 8.210 nan 0.000 0.448 71 D N 5.510 126.064 120.400 0.256 0.000 2.382 71 D HA 0.009 4.649 4.640 -0.000 0.000 0.259 71 D C 0.928 177.248 176.300 0.033 0.000 1.224 71 D CA 0.306 54.419 54.000 0.189 0.000 0.894 71 D CB 1.745 42.629 40.800 0.140 0.000 1.127 71 D HN 0.264 nan 8.370 nan 0.000 0.487 72 V N 3.794 123.683 119.914 -0.042 0.000 2.720 72 V HA -0.216 3.904 4.120 -0.000 0.000 0.256 72 V C 2.381 178.440 176.094 -0.059 0.000 1.082 72 V CA 2.383 64.668 62.300 -0.025 0.000 1.101 72 V CB -0.385 31.423 31.823 -0.025 0.000 0.693 72 V HN 0.796 nan 8.190 nan 0.000 0.479 73 T N -2.174 112.318 114.554 -0.105 0.000 3.067 73 T HA -0.028 4.322 4.350 -0.000 0.000 0.257 73 T C 1.016 175.673 174.700 -0.072 0.000 1.105 73 T CA 1.082 63.121 62.100 -0.102 0.000 1.104 73 T CB -0.340 68.442 68.868 -0.144 0.000 0.925 73 T HN 0.805 nan 8.240 nan 0.000 0.498 74 N N -0.125 118.518 118.700 -0.095 0.000 1.986 74 N HA 0.202 4.942 4.740 -0.000 0.000 0.227 74 N C 0.408 175.947 175.510 0.047 0.000 1.387 74 N CA -0.222 52.791 53.050 -0.063 0.000 0.810 74 N CB 0.250 38.352 38.487 -0.641 0.000 1.140 74 N HN 0.192 nan 8.380 nan 0.000 0.504 75 L N 0.455 121.698 121.223 0.034 0.000 4.429 75 L HA -0.241 4.099 4.340 -0.000 0.000 0.422 75 L C -0.776 176.202 176.870 0.179 0.000 1.149 75 L CA 0.606 55.474 54.840 0.046 0.000 0.972 75 L CB -1.573 40.429 42.059 -0.095 0.000 2.059 75 L HN 0.291 nan 8.230 nan 0.000 0.870 76 Y N -0.214 120.100 120.300 0.024 0.000 2.336 76 Y HA 0.325 4.875 4.550 0.000 0.000 0.331 76 Y C 0.795 176.716 175.900 0.036 0.000 1.211 76 Y CA -0.902 57.209 58.100 0.019 0.000 1.346 76 Y CB 0.616 39.107 38.460 0.052 0.000 1.271 76 Y HN -0.284 nan 8.280 nan 0.000 0.538 77 V N 4.691 124.704 119.914 0.166 0.000 2.432 77 V HA 0.093 4.213 4.120 -0.000 0.000 0.271 77 V C 0.815 176.977 176.094 0.113 0.000 1.046 77 V CA -0.157 62.209 62.300 0.109 0.000 0.945 77 V CB 0.851 32.714 31.823 0.066 0.000 0.992 77 V HN 0.761 nan 8.190 nan 0.000 0.471 78 V N 2.151 122.113 119.914 0.080 0.000 3.565 78 V HA 0.792 4.912 4.120 -0.000 0.000 0.260 78 V C 0.567 176.621 176.094 -0.066 0.000 1.231 78 V CA 0.760 63.090 62.300 0.049 0.000 1.100 78 V CB -0.033 31.829 31.823 0.066 0.000 0.807 78 V HN 0.966 nan 8.190 nan 0.000 0.454 79 A N 0.021 122.777 122.820 -0.107 0.000 2.544 79 A HA 0.801 5.121 4.320 -0.000 0.000 0.291 79 A C -1.524 176.097 177.584 0.062 0.000 1.055 79 A CA -0.229 51.679 52.037 -0.214 0.000 0.651 79 A CB 0.973 19.421 19.000 -0.920 0.000 1.296 79 A HN 1.311 nan 8.150 nan 0.000 0.431 80 Y N -0.900 119.314 120.300 -0.143 0.000 2.597 80 Y HA 0.820 5.370 4.550 -0.000 0.000 0.340 80 Y C -0.851 174.751 175.900 -0.496 0.000 1.097 80 Y CA -0.964 57.017 58.100 -0.199 0.000 1.037 80 Y CB 1.483 39.868 38.460 -0.126 0.000 1.305 80 Y HN 0.782 nan 8.280 nan 0.000 0.463 81 Q N 2.549 121.905 119.800 -0.741 0.000 2.340 81 Q HA 0.807 5.147 4.340 -0.000 0.000 0.268 81 Q C -1.936 173.898 176.000 -0.277 0.000 1.031 81 Q CA -0.774 54.524 55.803 -0.842 0.000 0.804 81 Q CB 2.089 29.941 28.738 -1.477 0.000 1.286 81 Q HN 1.164 nan 8.270 nan 0.000 0.448 82 A N 2.741 125.471 122.820 -0.150 0.000 2.385 82 A HA 0.729 5.049 4.320 -0.000 0.000 0.290 82 A C 0.392 177.930 177.584 -0.076 0.000 1.094 82 A CA 0.254 52.260 52.037 -0.053 0.000 0.729 82 A CB 0.903 19.947 19.000 0.074 0.000 1.194 82 A HN 1.191 nan 8.150 nan 0.000 0.442 83 G N 1.963 110.701 108.800 -0.102 0.000 2.583 83 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.292 83 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.292 83 G C 0.764 175.623 174.900 -0.069 0.000 1.203 83 G CA 0.707 45.765 45.100 -0.070 0.000 0.987 83 G HN 1.748 nan 8.290 nan 0.000 0.554 84 Q N 1.346 121.115 119.800 -0.052 0.000 2.212 84 Q HA 0.260 4.600 4.340 -0.000 0.000 0.213 84 Q C 0.528 176.466 176.000 -0.103 0.000 0.874 84 Q CA 0.603 56.371 55.803 -0.059 0.000 0.965 84 Q CB 0.298 29.015 28.738 -0.034 0.000 1.074 84 Q HN 0.765 nan 8.270 nan 0.000 0.473 85 Q N 0.950 120.663 119.800 -0.146 0.000 2.387 85 Q HA 0.596 4.936 4.340 -0.000 0.000 0.273 85 Q C -0.905 174.831 176.000 -0.441 0.000 1.089 85 Q CA -0.597 55.032 55.803 -0.290 0.000 0.824 85 Q CB 2.304 30.870 28.738 -0.286 0.000 1.367 85 Q HN 0.329 nan 8.270 nan 0.000 0.443 86 S N 0.552 115.878 115.700 -0.624 0.000 2.541 86 S HA 0.717 5.187 4.470 -0.000 0.000 0.280 86 S C -1.527 172.623 174.600 -0.750 0.000 1.112 86 S CA -0.608 57.239 58.200 -0.589 0.000 0.925 86 S CB 0.861 63.967 63.200 -0.157 0.000 1.067 86 S HN 0.473 nan 8.310 nan 0.000 0.479 87 Y N 1.167 121.087 120.300 -0.634 0.000 2.361 87 Y HA 0.649 5.199 4.550 0.000 0.000 0.337 87 Y C -0.920 174.752 175.900 -0.380 0.000 0.965 87 Y CA -1.297 56.552 58.100 -0.418 0.000 1.091 87 Y CB 1.217 39.320 38.460 -0.595 0.000 1.182 87 Y HN 0.657 nan 8.280 nan 0.000 0.450 88 F N 3.400 123.317 119.950 -0.055 0.000 2.427 88 F HA 0.487 5.014 4.527 -0.000 0.000 0.346 88 F C -0.324 175.424 175.800 -0.087 0.000 1.120 88 F CA -0.985 56.988 58.000 -0.045 0.000 1.033 88 F CB 0.893 39.855 39.000 -0.062 0.000 1.126 88 F HN 0.246 nan 8.300 nan 0.000 0.462 89 L N 3.101 124.336 121.223 0.021 0.000 2.467 89 L HA 0.150 4.490 4.340 -0.000 0.000 0.270 89 L C 0.617 177.466 176.870 -0.035 0.000 1.205 89 L CA 0.025 54.811 54.840 -0.089 0.000 0.828 89 L CB 0.168 42.215 42.059 -0.019 0.000 1.101 89 L HN 0.512 nan 8.230 nan 0.000 0.479 90 K N 1.705 122.036 120.400 -0.115 0.000 2.414 90 K HA -0.020 4.300 4.320 -0.000 0.000 0.272 90 K C -0.218 176.394 176.600 0.020 0.000 0.993 90 K CA 0.136 56.395 56.287 -0.047 0.000 0.964 90 K CB 0.193 32.650 32.500 -0.072 0.000 0.925 90 K HN 0.679 nan 8.250 nan 0.000 0.487 91 D N -0.243 120.182 120.400 0.043 0.000 3.017 91 D HA -0.173 4.467 4.640 -0.000 0.000 0.220 91 D C -0.475 175.892 176.300 0.111 0.000 1.141 91 D CA 1.083 55.127 54.000 0.073 0.000 0.848 91 D CB -1.399 39.448 40.800 0.078 0.000 1.102 91 D HN 0.634 nan 8.370 nan 0.000 0.427 92 A N 0.344 123.236 122.820 0.119 0.000 2.346 92 A HA 0.501 4.821 4.320 -0.000 0.000 0.252 92 A C -1.950 175.728 177.584 0.156 0.000 1.089 92 A CA -0.745 51.393 52.037 0.168 0.000 0.797 92 A CB 0.156 19.292 19.000 0.227 0.000 1.047 92 A HN -0.104 nan 8.150 nan 0.000 0.494 93 P HA 0.285 nan 4.420 nan 0.000 0.267 93 P C -0.261 177.116 177.300 0.128 0.000 1.205 93 P CA 0.366 63.564 63.100 0.163 0.000 0.765 93 P CB 0.516 32.350 31.700 0.224 0.000 0.828 94 A N 3.563 126.429 122.820 0.076 0.000 2.566 94 A HA 0.382 4.702 4.320 -0.000 0.000 0.245 94 A C 1.553 179.167 177.584 0.050 0.000 1.056 94 A CA 0.836 52.898 52.037 0.042 0.000 0.757 94 A CB -1.292 17.723 19.000 0.024 0.000 0.979 94 A HN 0.916 nan 8.150 nan 0.000 0.508 95 G N 0.711 109.523 108.800 0.021 0.000 2.175 95 G HA2 0.029 3.989 3.960 -0.000 0.000 0.244 95 G HA3 0.029 3.989 3.960 -0.000 0.000 0.244 95 G C 1.049 175.989 174.900 0.067 0.000 0.982 95 G CA 0.970 46.088 45.100 0.029 0.000 0.641 95 G HN 1.926 nan 8.290 nan 0.000 0.527 96 A N 0.237 123.106 122.820 0.081 0.000 1.929 96 A HA 0.222 4.542 4.320 -0.000 0.000 0.216 96 A C 1.883 179.482 177.584 0.024 0.000 1.176 96 A CA 2.059 54.170 52.037 0.125 0.000 0.628 96 A CB -0.306 18.806 19.000 0.188 0.000 0.816 96 A HN 0.560 nan 8.150 nan 0.000 0.444 97 E N -0.487 119.536 120.200 -0.294 0.000 2.265 97 E HA -0.127 4.223 4.350 -0.000 0.000 0.196 97 E C 1.950 178.427 176.600 -0.204 0.000 0.996 97 E CA 1.441 57.483 56.400 -0.596 0.000 0.832 97 E CB -0.158 29.007 29.700 -0.892 0.000 0.756 97 E HN 0.853 nan 8.360 nan 0.000 0.491 98 T N -1.760 112.736 114.554 -0.097 0.000 3.081 98 T HA -0.004 4.346 4.350 -0.000 0.000 0.255 98 T C 1.557 176.273 174.700 0.026 0.000 1.113 98 T CA 0.263 62.342 62.100 -0.035 0.000 1.082 98 T CB 0.247 69.100 68.868 -0.024 0.000 0.939 98 T HN 0.007 nan 8.240 nan 0.000 0.506 99 Q N 0.395 120.239 119.800 0.073 0.000 2.431 99 Q HA 0.237 4.577 4.340 -0.000 0.000 0.244 99 Q C -0.202 175.887 176.000 0.148 0.000 0.880 99 Q CA 0.198 56.092 55.803 0.152 0.000 0.954 99 Q CB 0.253 29.171 28.738 0.301 0.000 1.105 99 Q HN 0.451 nan 8.270 nan 0.000 0.558 100 D N 1.431 121.849 120.400 0.030 0.000 2.277 100 D HA 0.208 4.848 4.640 -0.000 0.000 0.249 100 D C -0.377 175.888 176.300 -0.059 0.000 1.134 100 D CA -0.356 53.498 54.000 -0.244 0.000 0.863 100 D CB 0.453 40.965 40.800 -0.480 0.000 1.143 100 D HN -0.064 nan 8.370 nan 0.000 0.458 101 F N -0.393 119.622 119.950 0.108 0.000 2.969 101 F HA -0.230 4.297 4.527 -0.000 0.000 0.273 101 F C 0.792 176.628 175.800 0.060 0.000 0.986 101 F CA -0.233 57.804 58.000 0.062 0.000 0.926 101 F CB -2.275 36.730 39.000 0.008 0.000 0.887 101 F HN 0.313 nan 8.300 nan 0.000 0.816 102 A N 0.447 123.367 122.820 0.167 0.000 2.498 102 A HA 0.503 4.823 4.320 -0.000 0.000 0.239 102 A C 1.552 179.187 177.584 0.085 0.000 1.068 102 A CA 0.678 52.774 52.037 0.097 0.000 0.766 102 A CB 0.088 19.121 19.000 0.056 0.000 1.003 102 A HN 2.240 nan 8.150 nan 0.000 0.497 103 G N 1.062 109.892 108.800 0.051 0.000 2.157 103 G HA2 -0.107 3.853 3.960 -0.000 0.000 0.239 103 G HA3 -0.107 3.853 3.960 -0.000 0.000 0.239 103 G C 0.411 175.323 174.900 0.020 0.000 0.982 103 G CA 1.012 46.131 45.100 0.031 0.000 0.650 103 G HN 2.156 nan 8.290 nan 0.000 0.527 104 T N -2.042 112.529 114.554 0.027 0.000 2.942 104 T HA 0.692 5.042 4.350 -0.000 0.000 0.289 104 T C 0.013 174.687 174.700 -0.043 0.000 1.044 104 T CA 0.152 62.242 62.100 -0.017 0.000 1.023 104 T CB 2.167 71.015 68.868 -0.033 0.000 1.123 104 T HN 0.288 nan 8.240 nan 0.000 0.512 105 T N 2.461 116.960 114.554 -0.090 0.000 2.794 105 T HA 0.391 4.741 4.350 -0.000 0.000 0.296 105 T C 0.184 174.783 174.700 -0.168 0.000 0.949 105 T CA -0.436 61.598 62.100 -0.110 0.000 1.101 105 T CB 0.149 68.951 68.868 -0.110 0.000 0.905 105 T HN 0.462 nan 8.240 nan 0.000 0.516 106 R N 2.143 122.564 120.500 -0.131 0.000 2.407 106 R HA 0.653 4.993 4.340 -0.000 0.000 0.303 106 R C -0.401 175.808 176.300 -0.151 0.000 0.981 106 R CA -0.591 55.435 56.100 -0.122 0.000 0.905 106 R CB 1.358 31.596 30.300 -0.102 0.000 1.099 106 R HN 0.554 nan 8.270 nan 0.000 0.459 107 S N 0.384 115.988 115.700 -0.160 0.000 2.599 107 S HA 0.469 4.939 4.470 -0.000 0.000 0.287 107 S C -0.840 173.768 174.600 0.014 0.000 1.105 107 S CA -0.934 57.205 58.200 -0.101 0.000 0.899 107 S CB 2.211 65.329 63.200 -0.136 0.000 1.100 107 S HN 0.433 nan 8.310 nan 0.000 0.482 108 S N 1.923 117.624 115.700 0.002 0.000 2.449 108 S HA 0.500 4.970 4.470 -0.000 0.000 0.310 108 S C -0.579 173.981 174.600 -0.067 0.000 1.096 108 S CA -0.744 57.453 58.200 -0.005 0.000 1.095 108 S CB 0.389 63.568 63.200 -0.034 0.000 1.007 108 S HN 0.398 nan 8.310 nan 0.000 0.474 109 L N 4.997 126.113 121.223 -0.177 0.000 2.436 109 L HA 0.346 4.686 4.340 -0.000 0.000 0.265 109 L C -1.078 175.491 176.870 -0.501 0.000 1.168 109 L CA -1.918 52.642 54.840 -0.466 0.000 0.815 109 L CB -0.216 41.257 42.059 -0.977 0.000 1.109 109 L HN 0.405 nan 8.230 nan 0.000 0.462 110 P HA -0.001 nan 4.420 nan 0.000 0.245 110 P C -0.420 176.652 177.300 -0.379 0.000 1.212 110 P CA 0.559 63.487 63.100 -0.287 0.000 0.774 110 P CB 0.076 31.742 31.700 -0.056 0.000 0.999 111 F N -0.227 119.463 119.950 -0.434 0.000 2.593 111 F HA 0.625 5.152 4.527 0.000 0.000 0.320 111 F C -0.054 175.642 175.800 -0.174 0.000 1.060 111 F CA -1.829 55.924 58.000 -0.411 0.000 0.940 111 F CB 0.319 38.891 39.000 -0.713 0.000 1.268 111 F HN -0.299 nan 8.300 nan 0.000 0.475 112 N N -0.529 118.244 118.700 0.122 0.000 2.491 112 N HA 0.506 5.246 4.740 -0.000 0.000 0.279 112 N C 0.381 175.970 175.510 0.130 0.000 1.236 112 N CA -0.663 52.433 53.050 0.077 0.000 0.982 112 N CB 0.763 39.276 38.487 0.042 0.000 1.194 112 N HN 0.978 nan 8.380 nan 0.000 0.582 113 G N -1.635 107.168 108.800 0.004 0.000 3.379 113 G HA2 0.144 4.104 3.960 -0.000 0.000 0.253 113 G HA3 0.144 4.104 3.960 -0.000 0.000 0.253 113 G C -0.127 174.577 174.900 -0.326 0.000 1.262 113 G CA -0.125 44.914 45.100 -0.102 0.000 0.959 113 G HN 0.754 nan 8.290 nan 0.000 0.524 114 S N -0.482 115.071 115.700 -0.244 0.000 2.608 114 S HA 0.670 5.140 4.470 -0.000 0.000 0.291 114 S C -0.675 173.822 174.600 -0.171 0.000 1.146 114 S CA -0.836 57.167 58.200 -0.328 0.000 1.043 114 S CB 1.280 64.379 63.200 -0.168 0.000 1.037 114 S HN 0.117 nan 8.310 nan 0.000 0.520 115 Y N 2.042 122.320 120.300 -0.036 0.000 2.304 115 Y HA 0.423 4.973 4.550 0.000 0.000 0.328 115 Y C -1.215 174.685 175.900 0.001 0.000 1.123 115 Y CA -2.237 55.849 58.100 -0.023 0.000 1.218 115 Y CB 0.372 38.821 38.460 -0.017 0.000 1.207 115 Y HN 0.578 nan 8.280 nan 0.000 0.495 116 P HA 0.051 nan 4.420 nan 0.000 0.262 116 P C 0.326 177.677 177.300 0.085 0.000 1.304 116 P CA 0.381 63.544 63.100 0.105 0.000 0.859 116 P CB 0.495 32.225 31.700 0.050 0.000 1.310 117 D N 0.473 120.937 120.400 0.107 0.000 2.084 117 D HA -0.175 4.465 4.640 -0.000 0.000 0.194 117 D C 1.843 178.257 176.300 0.190 0.000 0.990 117 D CA 0.862 54.957 54.000 0.157 0.000 0.826 117 D CB -0.465 40.426 40.800 0.153 0.000 0.971 117 D HN -0.097 nan 8.370 nan 0.000 0.453 118 L N 0.852 122.133 121.223 0.096 0.000 2.012 118 L HA -0.158 4.182 4.340 -0.000 0.000 0.210 118 L C 1.874 178.727 176.870 -0.027 0.000 1.073 118 L CA 1.865 56.691 54.840 -0.023 0.000 0.748 118 L CB -0.806 41.228 42.059 -0.041 0.000 0.891 118 L HN -0.011 nan 8.230 nan 0.000 0.431 119 E N -0.652 119.551 120.200 0.004 0.000 2.204 119 E HA -0.196 4.154 4.350 -0.000 0.000 0.195 119 E C 2.335 178.857 176.600 -0.130 0.000 0.990 119 E CA 0.873 57.214 56.400 -0.099 0.000 0.821 119 E CB -0.304 29.295 29.700 -0.168 0.000 0.750 119 E HN 0.387 nan 8.360 nan 0.000 0.477 120 R N -0.973 119.500 120.500 -0.046 0.000 2.152 120 R HA -0.138 4.202 4.340 -0.000 0.000 0.232 120 R C 1.231 177.372 176.300 -0.265 0.000 1.117 120 R CA 1.248 57.268 56.100 -0.133 0.000 0.981 120 R CB -0.016 30.235 30.300 -0.081 0.000 0.870 120 R HN 0.287 nan 8.270 nan 0.000 0.451 121 Y N -2.127 118.082 120.300 -0.151 0.000 2.464 121 Y HA 0.255 4.805 4.550 0.000 0.000 0.288 121 Y C 2.073 177.850 175.900 -0.205 0.000 1.133 121 Y CA 0.452 58.450 58.100 -0.170 0.000 1.223 121 Y CB -0.159 38.144 38.460 -0.262 0.000 1.187 121 Y HN 0.013 nan 8.280 nan 0.000 0.539 122 A N 0.136 122.897 122.820 -0.098 0.000 2.016 122 A HA 0.454 4.774 4.320 -0.000 0.000 0.217 122 A C 1.447 178.973 177.584 -0.096 0.000 1.162 122 A CA 1.271 53.230 52.037 -0.128 0.000 0.662 122 A CB -0.920 17.978 19.000 -0.170 0.000 0.812 122 A HN 0.535 nan 8.150 nan 0.000 0.450 123 G N -1.999 106.734 108.800 -0.111 0.000 2.525 123 G HA2 0.011 3.971 3.960 -0.000 0.000 0.685 123 G HA3 0.011 3.971 3.960 -0.000 0.000 0.685 123 G C -0.838 173.986 174.900 -0.127 0.000 1.290 123 G CA -0.393 44.657 45.100 -0.085 0.000 0.915 123 G HN 0.632 nan 8.290 nan 0.000 0.548 124 H N 0.636 119.665 119.070 -0.068 0.000 2.722 124 H HA 0.437 4.993 4.556 0.000 0.000 0.328 124 H C 1.838 177.106 175.328 -0.100 0.000 1.067 124 H CA 0.262 56.263 56.048 -0.079 0.000 1.447 124 H CB 1.001 30.721 29.762 -0.071 0.000 1.469 124 H HN 0.577 nan 8.280 nan 0.000 0.544 125 R N 1.398 121.877 120.500 -0.035 0.000 2.117 125 R HA -0.158 4.182 4.340 -0.000 0.000 0.243 125 R C 1.029 177.281 176.300 -0.080 0.000 1.143 125 R CA 1.710 57.752 56.100 -0.097 0.000 0.968 125 R CB -0.030 30.153 30.300 -0.194 0.000 0.863 125 R HN 0.773 nan 8.270 nan 0.000 0.444 126 D N -0.316 120.060 120.400 -0.040 0.000 2.378 126 D HA -0.131 4.508 4.640 -0.000 0.000 0.227 126 D C 0.835 177.101 176.300 -0.056 0.000 1.012 126 D CA 0.800 54.769 54.000 -0.052 0.000 0.905 126 D CB 0.050 40.825 40.800 -0.042 0.000 0.895 126 D HN 0.278 nan 8.370 nan 0.000 0.532 127 Q N -0.581 119.192 119.800 -0.045 0.000 2.140 127 Q HA 0.363 4.703 4.340 -0.000 0.000 0.227 127 Q C -0.117 175.840 176.000 -0.071 0.000 0.798 127 Q CA -0.169 55.602 55.803 -0.053 0.000 0.987 127 Q CB 1.436 30.155 28.738 -0.033 0.000 1.161 127 Q HN 0.278 nan 8.270 nan 0.000 0.480 128 I N 2.519 123.032 120.570 -0.095 0.000 2.330 128 I HA 0.312 4.482 4.170 -0.000 0.000 0.286 128 I C -2.342 173.662 176.117 -0.189 0.000 1.025 128 I CA -2.299 58.928 61.300 -0.122 0.000 1.197 128 I CB 1.246 39.179 38.000 -0.111 0.000 1.358 128 I HN -0.201 nan 8.210 nan 0.000 0.467 129 P HA 0.133 nan 4.420 nan 0.000 0.268 129 P C -0.893 176.200 177.300 -0.346 0.000 1.208 129 P CA -0.128 62.808 63.100 -0.272 0.000 0.777 129 P CB 0.611 32.201 31.700 -0.183 0.000 0.875 130 L N 1.498 122.376 121.223 -0.575 0.000 2.309 130 L HA 0.893 5.233 4.340 -0.000 0.000 0.261 130 L C 0.694 177.322 176.870 -0.403 0.000 1.021 130 L CA -0.096 54.391 54.840 -0.588 0.000 0.823 130 L CB 1.344 42.801 42.059 -1.003 0.000 1.366 130 L HN 0.724 nan 8.230 nan 0.000 0.423 131 G N 0.351 109.074 108.800 -0.129 0.000 2.369 131 G HA2 0.084 4.044 3.960 -0.000 0.000 0.295 131 G HA3 0.084 4.044 3.960 -0.000 0.000 0.295 131 G C -0.061 174.832 174.900 -0.012 0.000 1.298 131 G CA -0.171 44.958 45.100 0.048 0.000 0.940 131 G HN 0.508 nan 8.290 nan 0.000 0.536 132 I N 0.294 120.865 120.570 0.003 0.000 2.315 132 I HA 0.049 4.219 4.170 -0.000 0.000 0.248 132 I C 2.154 178.256 176.117 -0.025 0.000 1.117 132 I CA 2.251 63.536 61.300 -0.025 0.000 1.404 132 I CB -0.258 37.734 38.000 -0.014 0.000 1.071 132 I HN 0.503 nan 8.210 nan 0.000 0.419 133 D N -0.032 120.358 120.400 -0.016 0.000 2.123 133 D HA -0.215 4.425 4.640 -0.000 0.000 0.196 133 D C 2.184 178.460 176.300 -0.039 0.000 0.992 133 D CA 1.215 55.201 54.000 -0.023 0.000 0.833 133 D CB -0.227 40.562 40.800 -0.018 0.000 0.954 133 D HN 0.376 nan 8.370 nan 0.000 0.455 134 Q N -0.204 119.562 119.800 -0.056 0.000 2.167 134 Q HA -0.030 4.310 4.340 -0.000 0.000 0.202 134 Q C 1.965 177.923 176.000 -0.070 0.000 0.970 134 Q CA 0.335 56.093 55.803 -0.075 0.000 0.855 134 Q CB -0.215 28.457 28.738 -0.110 0.000 0.911 134 Q HN 0.175 nan 8.270 nan 0.000 0.438 135 L N -0.028 121.157 121.223 -0.062 0.000 2.005 135 L HA -0.067 4.273 4.340 -0.000 0.000 0.207 135 L C 1.873 178.708 176.870 -0.058 0.000 1.072 135 L CA 1.512 56.317 54.840 -0.059 0.000 0.744 135 L CB -0.671 41.356 42.059 -0.053 0.000 0.895 135 L HN 0.254 nan 8.230 nan 0.000 0.433 136 I N -0.754 119.788 120.570 -0.047 0.000 2.163 136 I HA -0.354 3.816 4.170 -0.000 0.000 0.243 136 I C 2.485 178.581 176.117 -0.034 0.000 1.085 136 I CA 1.415 62.693 61.300 -0.037 0.000 1.347 136 I CB -0.548 37.438 38.000 -0.024 0.000 1.044 136 I HN 0.280 nan 8.210 nan 0.000 0.408 137 A N -0.317 122.481 122.820 -0.037 0.000 1.969 137 A HA -0.160 4.160 4.320 -0.000 0.000 0.218 137 A C 2.456 180.010 177.584 -0.050 0.000 1.169 137 A CA 1.894 53.911 52.037 -0.033 0.000 0.635 137 A CB -0.569 18.409 19.000 -0.036 0.000 0.810 137 A HN 0.376 nan 8.150 nan 0.000 0.445 138 S N -0.462 115.195 115.700 -0.072 0.000 2.383 138 S HA -0.113 4.357 4.470 -0.000 0.000 0.227 138 S C 1.892 176.420 174.600 -0.120 0.000 1.026 138 S CA 1.364 59.502 58.200 -0.103 0.000 0.981 138 S CB -0.348 62.785 63.200 -0.112 0.000 0.818 138 S HN 0.364 nan 8.310 nan 0.000 0.472 139 V N 1.656 121.512 119.914 -0.098 0.000 2.295 139 V HA -0.179 3.941 4.120 -0.000 0.000 0.246 139 V C 2.516 178.553 176.094 -0.096 0.000 1.049 139 V CA 2.126 64.362 62.300 -0.106 0.000 1.024 139 V CB -1.358 30.416 31.823 -0.082 0.000 0.648 139 V HN 0.497 nan 8.190 nan 0.000 0.447 140 T N 0.612 115.146 114.554 -0.033 0.000 2.708 140 T HA -0.188 4.162 4.350 -0.000 0.000 0.266 140 T C 2.071 176.807 174.700 0.060 0.000 1.037 140 T CA 1.730 63.862 62.100 0.053 0.000 1.146 140 T CB -0.524 68.403 68.868 0.098 0.000 0.865 140 T HN 0.564 nan 8.240 nan 0.000 0.435 141 A N 1.016 123.837 122.820 0.003 0.000 1.940 141 A HA -0.019 4.301 4.320 -0.000 0.000 0.219 141 A C 2.165 179.716 177.584 -0.055 0.000 1.176 141 A CA 1.177 53.209 52.037 -0.008 0.000 0.631 141 A CB -0.607 18.366 19.000 -0.046 0.000 0.814 141 A HN 0.324 nan 8.150 nan 0.000 0.446 142 L N -0.943 120.199 121.223 -0.135 0.000 2.127 142 L HA 0.042 4.382 4.340 -0.000 0.000 0.203 142 L C 2.407 179.206 176.870 -0.119 0.000 1.080 142 L CA 1.706 56.428 54.840 -0.195 0.000 0.768 142 L CB -1.133 40.697 42.059 -0.381 0.000 0.924 142 L HN 0.434 nan 8.230 nan 0.000 0.444 143 R N 0.097 120.469 120.500 -0.214 0.000 2.083 143 R HA -0.143 4.197 4.340 -0.000 0.000 0.237 143 R C 0.129 176.112 176.300 -0.528 0.000 1.137 143 R CA 1.241 57.077 56.100 -0.440 0.000 0.951 143 R CB -0.613 29.238 30.300 -0.749 0.000 0.851 143 R HN 0.139 nan 8.270 nan 0.000 0.434 144 F N 1.272 121.230 119.950 0.014 0.000 2.410 144 F HA 0.404 4.931 4.527 -0.000 0.000 0.349 144 F C -1.633 174.184 175.800 0.028 0.000 1.117 144 F CA -2.707 55.306 58.000 0.022 0.000 1.104 144 F CB 0.962 39.968 39.000 0.009 0.000 1.122 144 F HN -0.013 nan 8.300 nan 0.000 0.483 145 P HA 0.292 nan 4.420 nan 0.000 0.269 145 P C 0.674 178.054 177.300 0.132 0.000 1.209 145 P CA 0.475 63.670 63.100 0.159 0.000 0.776 145 P CB 0.844 32.639 31.700 0.159 0.000 0.876 146 G N 0.651 109.511 108.800 0.100 0.000 2.545 146 G HA2 -0.088 3.872 3.960 -0.000 0.000 0.195 146 G HA3 -0.088 3.872 3.960 -0.000 0.000 0.195 146 G C 0.618 175.554 174.900 0.060 0.000 1.009 146 G CA -0.178 44.968 45.100 0.076 0.000 0.703 146 G HN 0.882 nan 8.290 nan 0.000 0.479 147 G N 0.813 109.647 108.800 0.055 0.000 2.699 147 G HA2 0.532 4.492 3.960 -0.000 0.000 0.246 147 G HA3 0.532 4.492 3.960 -0.000 0.000 0.246 147 G C 0.744 175.672 174.900 0.046 0.000 1.219 147 G CA 1.089 46.213 45.100 0.039 0.000 0.866 147 G HN 1.591 nan 8.290 nan 0.000 0.572 148 S N -1.540 114.185 115.700 0.042 0.000 2.632 148 S HA 0.281 4.751 4.470 -0.000 0.000 0.267 148 S C 1.675 176.325 174.600 0.084 0.000 1.276 148 S CA 0.374 58.610 58.200 0.061 0.000 0.998 148 S CB 1.342 64.571 63.200 0.048 0.000 0.953 148 S HN 1.118 nan 8.310 nan 0.000 0.547 149 T N -1.017 113.618 114.554 0.135 0.000 2.915 149 T HA -0.133 4.217 4.350 -0.000 0.000 0.269 149 T C 1.737 176.541 174.700 0.173 0.000 1.071 149 T CA 1.006 63.235 62.100 0.215 0.000 1.132 149 T CB -0.465 68.594 68.868 0.318 0.000 0.878 149 T HN 0.689 nan 8.240 nan 0.000 0.479 150 R N 0.605 121.175 120.500 0.117 0.000 2.091 150 R HA -0.104 4.236 4.340 -0.000 0.000 0.238 150 R C 2.338 178.627 176.300 -0.018 0.000 1.136 150 R CA 1.978 58.102 56.100 0.041 0.000 0.959 150 R CB -0.811 29.503 30.300 0.023 0.000 0.856 150 R HN 0.419 nan 8.270 nan 0.000 0.437 151 T N 0.779 115.331 114.554 -0.004 0.000 2.867 151 T HA -0.109 4.241 4.350 -0.000 0.000 0.268 151 T C 1.671 176.336 174.700 -0.059 0.000 1.057 151 T CA 1.233 63.313 62.100 -0.033 0.000 1.136 151 T CB -0.032 68.824 68.868 -0.019 0.000 0.874 151 T HN 0.419 nan 8.240 nan 0.000 0.466 152 Q N 0.609 120.398 119.800 -0.019 0.000 2.046 152 Q HA 0.011 4.351 4.340 -0.000 0.000 0.200 152 Q C 2.788 178.755 176.000 -0.055 0.000 0.975 152 Q CA 1.388 57.180 55.803 -0.018 0.000 0.836 152 Q CB -0.304 28.517 28.738 0.138 0.000 0.896 152 Q HN 0.533 nan 8.270 nan 0.000 0.428 153 A N 1.495 124.213 122.820 -0.169 0.000 1.877 153 A HA -0.240 4.080 4.320 -0.000 0.000 0.216 153 A C 2.065 179.471 177.584 -0.297 0.000 1.186 153 A CA 1.685 53.391 52.037 -0.552 0.000 0.620 153 A CB -0.587 17.888 19.000 -0.875 0.000 0.822 153 A HN 0.254 nan 8.150 nan 0.000 0.443 154 R N -0.276 120.109 120.500 -0.192 0.000 2.081 154 R HA -0.106 4.234 4.340 -0.000 0.000 0.235 154 R C 2.275 178.496 176.300 -0.132 0.000 1.131 154 R CA 1.817 57.833 56.100 -0.140 0.000 0.960 154 R CB -0.304 29.933 30.300 -0.105 0.000 0.856 154 R HN 0.486 nan 8.270 nan 0.000 0.436 155 S N 0.699 116.314 115.700 -0.142 0.000 2.356 155 S HA -0.093 4.377 4.470 -0.000 0.000 0.223 155 S C 1.891 176.396 174.600 -0.159 0.000 1.032 155 S CA 1.308 59.415 58.200 -0.155 0.000 1.005 155 S CB -0.154 62.928 63.200 -0.197 0.000 0.867 155 S HN 0.309 nan 8.310 nan 0.000 0.449 156 I N 1.091 121.562 120.570 -0.165 0.000 2.315 156 I HA -0.152 4.018 4.170 -0.000 0.000 0.248 156 I C 2.266 178.338 176.117 -0.075 0.000 1.117 156 I CA 0.679 61.907 61.300 -0.120 0.000 1.404 156 I CB -0.267 37.707 38.000 -0.043 0.000 1.071 156 I HN 0.245 nan 8.210 nan 0.000 0.419 157 L N 1.094 122.264 121.223 -0.087 0.000 2.079 157 L HA -0.189 4.151 4.340 -0.000 0.000 0.210 157 L C 2.223 179.077 176.870 -0.027 0.000 1.081 157 L CA 1.890 56.707 54.840 -0.038 0.000 0.752 157 L CB -0.535 41.491 42.059 -0.054 0.000 0.896 157 L HN 0.141 nan 8.230 nan 0.000 0.433 158 I N -1.446 119.086 120.570 -0.063 0.000 2.252 158 I HA -0.298 3.872 4.170 -0.000 0.000 0.245 158 I C 2.340 178.442 176.117 -0.025 0.000 1.102 158 I CA 0.922 62.184 61.300 -0.062 0.000 1.385 158 I CB -0.223 37.722 38.000 -0.090 0.000 1.064 158 I HN 0.230 nan 8.210 nan 0.000 0.414 159 L N 0.304 121.508 121.223 -0.030 0.000 2.017 159 L HA -0.224 4.116 4.340 -0.000 0.000 0.208 159 L C 2.561 179.458 176.870 0.044 0.000 1.073 159 L CA 1.565 56.408 54.840 0.006 0.000 0.745 159 L CB -0.523 41.521 42.059 -0.026 0.000 0.894 159 L HN 0.206 nan 8.230 nan 0.000 0.432 160 I N -0.378 120.207 120.570 0.025 0.000 2.151 160 I HA -0.360 3.810 4.170 -0.000 0.000 0.243 160 I C 2.688 178.848 176.117 0.071 0.000 1.080 160 I CA 1.552 62.872 61.300 0.034 0.000 1.339 160 I CB -0.261 37.740 38.000 0.002 0.000 1.039 160 I HN 0.378 nan 8.210 nan 0.000 0.409 161 Q N -0.228 119.624 119.800 0.086 0.000 2.172 161 Q HA -0.094 4.246 4.340 -0.000 0.000 0.200 161 Q C 2.134 178.226 176.000 0.152 0.000 0.964 161 Q CA 1.197 57.067 55.803 0.112 0.000 0.855 161 Q CB -0.014 28.766 28.738 0.070 0.000 0.918 161 Q HN 0.557 nan 8.270 nan 0.000 0.444 162 M N -0.626 119.066 119.600 0.152 0.000 2.556 162 M HA 0.084 4.564 4.480 -0.000 0.000 0.245 162 M C 1.341 177.854 176.300 0.354 0.000 1.128 162 M CA 0.730 56.182 55.300 0.253 0.000 1.069 162 M CB 0.436 33.141 32.600 0.176 0.000 1.469 162 M HN 0.186 nan 8.290 nan 0.000 0.494 163 I N -1.847 118.864 120.570 0.234 0.000 3.818 163 I HA 0.001 4.171 4.170 -0.000 0.000 0.242 163 I C 2.140 178.306 176.117 0.082 0.000 1.111 163 I CA 0.232 61.658 61.300 0.210 0.000 1.576 163 I CB -0.261 37.871 38.000 0.220 0.000 1.572 163 I HN -0.020 nan 8.210 nan 0.000 0.450 164 S N 0.996 116.721 115.700 0.042 0.000 2.353 164 S HA -0.166 4.304 4.470 -0.000 0.000 0.222 164 S C 1.794 176.339 174.600 -0.092 0.000 1.035 164 S CA 1.460 59.632 58.200 -0.047 0.000 1.025 164 S CB -0.293 62.876 63.200 -0.051 0.000 0.902 164 S HN 0.350 nan 8.310 nan 0.000 0.440 165 E N 1.489 121.689 120.200 -0.001 0.000 2.110 165 E HA -0.048 4.302 4.350 -0.000 0.000 0.193 165 E C 2.307 178.978 176.600 0.117 0.000 0.988 165 E CA 1.031 57.467 56.400 0.058 0.000 0.804 165 E CB -0.502 29.294 29.700 0.161 0.000 0.745 165 E HN 0.510 nan 8.360 nan 0.000 0.458 166 A N 1.510 124.416 122.820 0.145 0.000 1.930 166 A HA -0.036 4.284 4.320 -0.000 0.000 0.217 166 A C 2.414 180.035 177.584 0.060 0.000 1.175 166 A CA 1.790 53.938 52.037 0.185 0.000 0.627 166 A CB -0.441 18.718 19.000 0.264 0.000 0.815 166 A HN 0.261 nan 8.150 nan 0.000 0.443 167 A N -0.147 122.648 122.820 -0.043 0.000 1.930 167 A HA -0.120 4.200 4.320 -0.000 0.000 0.217 167 A C 2.242 179.730 177.584 -0.161 0.000 1.175 167 A CA 1.424 53.389 52.037 -0.120 0.000 0.627 167 A CB -0.358 18.551 19.000 -0.152 0.000 0.815 167 A HN 0.564 nan 8.150 nan 0.000 0.443 168 R N -2.258 118.076 120.500 -0.277 0.000 2.093 168 R HA 0.130 4.470 4.340 -0.000 0.000 0.224 168 R C -0.666 175.281 176.300 -0.589 0.000 1.101 168 R CA 0.547 56.313 56.100 -0.557 0.000 0.979 168 R CB 0.004 29.626 30.300 -1.129 0.000 0.877 168 R HN 0.450 nan 8.270 nan 0.000 0.441 169 F N -0.064 119.895 119.950 0.015 0.000 2.507 169 F HA 0.297 4.824 4.527 0.000 0.000 0.328 169 F C 0.663 176.541 175.800 0.130 0.000 1.136 169 F CA -1.131 56.915 58.000 0.078 0.000 0.930 169 F CB 1.613 40.645 39.000 0.053 0.000 1.166 169 F HN -0.180 nan 8.300 nan 0.000 0.436 170 N N 3.065 121.958 118.700 0.322 0.000 2.223 170 N HA -0.119 4.621 4.740 -0.000 0.000 0.185 170 N C -1.249 174.435 175.510 0.291 0.000 1.016 170 N CA 1.102 54.338 53.050 0.311 0.000 0.863 170 N CB -0.446 38.149 38.487 0.179 0.000 0.983 170 N HN 0.405 nan 8.380 nan 0.000 0.429 171 P HA -0.108 nan 4.420 nan 0.000 0.217 171 P C 1.008 178.474 177.300 0.276 0.000 1.150 171 P CA 0.974 64.191 63.100 0.195 0.000 0.832 171 P CB 0.119 31.947 31.700 0.214 0.000 0.787 172 I N -1.628 119.118 120.570 0.293 0.000 2.333 172 I HA -0.166 4.004 4.170 -0.000 0.000 0.246 172 I C 2.193 178.539 176.117 0.383 0.000 1.106 172 I CA 0.779 62.263 61.300 0.306 0.000 1.411 172 I CB -0.603 37.571 38.000 0.290 0.000 1.082 172 I HN -0.063 nan 8.210 nan 0.000 0.420 173 L N 0.504 121.981 121.223 0.424 0.000 2.017 173 L HA -0.171 4.169 4.340 -0.000 0.000 0.208 173 L C 2.143 179.335 176.870 0.537 0.000 1.073 173 L CA 2.000 57.126 54.840 0.476 0.000 0.745 173 L CB -0.812 41.498 42.059 0.418 0.000 0.894 173 L HN 0.182 nan 8.230 nan 0.000 0.432 174 W N 0.274 121.720 121.300 0.244 0.000 2.358 174 W HA -0.089 4.571 4.660 -0.000 0.000 0.303 174 W C 3.028 179.611 176.519 0.105 0.000 1.208 174 W CA 1.837 59.287 57.345 0.175 0.000 1.274 174 W CB -0.584 28.951 29.460 0.125 0.000 1.138 174 W HN 0.153 nan 8.180 nan 0.000 0.515 175 R N 0.325 121.010 120.500 0.309 0.000 2.066 175 R HA -0.118 4.222 4.340 -0.000 0.000 0.232 175 R C 2.244 178.544 176.300 0.001 0.000 1.131 175 R CA 1.874 58.028 56.100 0.090 0.000 0.955 175 R CB -0.613 29.712 30.300 0.042 0.000 0.851 175 R HN 0.069 nan 8.270 nan 0.000 0.432 176 A N 1.072 123.980 122.820 0.147 0.000 1.902 176 A HA -0.199 4.121 4.320 -0.000 0.000 0.217 176 A C 2.175 179.767 177.584 0.014 0.000 1.181 176 A CA 1.539 53.661 52.037 0.142 0.000 0.623 176 A CB -0.591 18.543 19.000 0.223 0.000 0.818 176 A HN 0.439 nan 8.150 nan 0.000 0.443 177 R N -0.346 120.256 120.500 0.170 0.000 2.083 177 R HA -0.220 4.120 4.340 -0.000 0.000 0.237 177 R C 2.438 178.734 176.300 -0.007 0.000 1.137 177 R CA 1.944 58.133 56.100 0.149 0.000 0.951 177 R CB -0.421 30.004 30.300 0.208 0.000 0.851 177 R HN 0.708 nan 8.270 nan 0.000 0.434 178 Q N -0.519 119.239 119.800 -0.070 0.000 2.030 178 Q HA -0.237 4.103 4.340 -0.000 0.000 0.204 178 Q C 1.675 177.508 176.000 -0.278 0.000 0.986 178 Q CA 1.953 57.630 55.803 -0.210 0.000 0.843 178 Q CB -0.255 28.295 28.738 -0.313 0.000 0.904 178 Q HN 0.513 nan 8.270 nan 0.000 0.420 179 Y N 0.411 120.630 120.300 -0.135 0.000 2.293 179 Y HA -0.124 4.426 4.550 -0.000 0.000 0.291 179 Y C 2.100 177.980 175.900 -0.032 0.000 1.137 179 Y CA 0.975 59.028 58.100 -0.079 0.000 1.202 179 Y CB -0.024 38.391 38.460 -0.076 0.000 0.990 179 Y HN 0.162 nan 8.280 nan 0.000 0.537 180 I N -0.358 120.244 120.570 0.054 0.000 2.315 180 I HA -0.299 3.871 4.170 -0.000 0.000 0.248 180 I C 2.004 178.121 176.117 -0.000 0.000 1.117 180 I CA 0.953 62.252 61.300 -0.002 0.000 1.404 180 I CB -0.294 37.641 38.000 -0.107 0.000 1.071 180 I HN 0.270 nan 8.210 nan 0.000 0.419 181 N N 0.654 119.340 118.700 -0.023 0.000 2.120 181 N HA -0.153 4.587 4.740 -0.000 0.000 0.188 181 N C 1.965 177.458 175.510 -0.028 0.000 1.024 181 N CA 1.993 55.024 53.050 -0.032 0.000 0.852 181 N CB -0.180 38.270 38.487 -0.062 0.000 1.003 181 N HN 0.355 nan 8.380 nan 0.000 0.424 182 S N -1.062 114.616 115.700 -0.038 0.000 2.558 182 S HA 0.194 4.664 4.470 -0.000 0.000 0.217 182 S C 1.463 176.080 174.600 0.029 0.000 0.975 182 S CA 0.712 58.900 58.200 -0.019 0.000 0.912 182 S CB 0.231 63.399 63.200 -0.054 0.000 0.776 182 S HN 0.426 nan 8.310 nan 0.000 0.526 183 G N 0.959 109.790 108.800 0.051 0.000 2.189 183 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.267 183 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.267 183 G C 0.292 175.256 174.900 0.106 0.000 0.975 183 G CA 0.158 45.297 45.100 0.064 0.000 0.644 183 G HN 1.287 nan 8.290 nan 0.000 0.537 184 A N -0.230 122.697 122.820 0.179 0.000 2.322 184 A HA 0.797 5.117 4.320 -0.000 0.000 0.269 184 A C 0.714 178.461 177.584 0.273 0.000 1.094 184 A CA 0.759 52.939 52.037 0.239 0.000 0.807 184 A CB 0.763 19.960 19.000 0.329 0.000 1.047 184 A HN 0.919 nan 8.150 nan 0.000 0.487 185 S N -0.188 115.596 115.700 0.140 0.000 2.617 185 S HA 0.771 5.241 4.470 -0.000 0.000 0.283 185 S C -0.638 173.930 174.600 -0.054 0.000 1.189 185 S CA -0.217 58.003 58.200 0.033 0.000 1.036 185 S CB 0.737 63.917 63.200 -0.033 0.000 1.014 185 S HN 0.843 nan 8.310 nan 0.000 0.522 186 F N 0.071 119.764 119.950 -0.427 0.000 2.662 186 F HA 0.818 5.345 4.527 -0.000 0.000 0.312 186 F C -1.960 173.660 175.800 -0.300 0.000 1.113 186 F CA -1.445 56.232 58.000 -0.537 0.000 0.951 186 F CB 0.513 38.768 39.000 -1.242 0.000 1.344 186 F HN 0.289 nan 8.300 nan 0.000 0.462 187 L N 3.457 124.570 121.223 -0.183 0.000 2.334 187 L HA 0.684 5.024 4.340 -0.000 0.000 0.276 187 L C -2.373 174.476 176.870 -0.035 0.000 1.014 187 L CA -2.776 51.940 54.840 -0.206 0.000 0.815 187 L CB 1.468 43.470 42.059 -0.094 0.000 1.268 187 L HN 0.527 nan 8.230 nan 0.000 0.428 188 P HA 0.209 nan 4.420 nan 0.000 0.275 188 P C -1.223 176.108 177.300 0.051 0.000 1.228 188 P CA -0.390 62.749 63.100 0.065 0.000 0.786 188 P CB 0.824 32.517 31.700 -0.011 0.000 0.927 189 D N 0.846 121.304 120.400 0.097 0.000 2.466 189 D HA 0.044 4.684 4.640 -0.000 0.000 0.262 189 D C 1.338 177.669 176.300 0.052 0.000 1.177 189 D CA -0.806 53.239 54.000 0.075 0.000 1.035 189 D CB -0.230 40.635 40.800 0.109 0.000 1.105 189 D HN 0.021 nan 8.370 nan 0.000 0.551 190 V N -0.572 119.374 119.914 0.054 0.000 2.282 190 V HA -0.296 3.824 4.120 -0.000 0.000 0.249 190 V C 2.218 178.346 176.094 0.056 0.000 1.057 190 V CA 2.044 64.368 62.300 0.040 0.000 1.032 190 V CB -1.172 30.680 31.823 0.048 0.000 0.645 190 V HN 0.619 nan 8.190 nan 0.000 0.447 191 Y N 0.267 120.556 120.300 -0.019 0.000 2.070 191 Y HA -0.390 4.160 4.550 -0.000 0.000 0.280 191 Y C 2.722 178.587 175.900 -0.059 0.000 1.148 191 Y CA 2.632 60.712 58.100 -0.033 0.000 1.125 191 Y CB -0.188 38.260 38.460 -0.021 0.000 0.975 191 Y HN 0.217 nan 8.280 nan 0.000 0.492 192 M N 0.024 119.534 119.600 -0.151 0.000 2.106 192 M HA -0.276 4.204 4.480 -0.000 0.000 0.259 192 M C 1.890 178.046 176.300 -0.240 0.000 1.068 192 M CA 2.040 57.201 55.300 -0.231 0.000 1.100 192 M CB -0.371 32.231 32.600 0.003 0.000 1.351 192 M HN 0.454 nan 8.290 nan 0.000 0.404 193 L N -0.252 120.881 121.223 -0.151 0.000 2.046 193 L HA -0.204 4.136 4.340 -0.000 0.000 0.208 193 L C 2.286 179.055 176.870 -0.168 0.000 1.077 193 L CA 1.600 56.345 54.840 -0.158 0.000 0.747 193 L CB -0.814 41.172 42.059 -0.121 0.000 0.896 193 L HN 0.403 nan 8.230 nan 0.000 0.432 194 E N -0.074 120.027 120.200 -0.164 0.000 2.208 194 E HA -0.151 4.199 4.350 -0.000 0.000 0.193 194 E C 2.377 178.850 176.600 -0.212 0.000 0.988 194 E CA 0.579 56.901 56.400 -0.130 0.000 0.828 194 E CB 0.031 29.691 29.700 -0.067 0.000 0.763 194 E HN 0.444 nan 8.360 nan 0.000 0.478 195 L N 1.103 122.051 121.223 -0.458 0.000 1.989 195 L HA -0.243 4.097 4.340 -0.000 0.000 0.211 195 L C 2.348 178.943 176.870 -0.459 0.000 1.071 195 L CA 1.512 55.912 54.840 -0.734 0.000 0.749 195 L CB -0.399 40.913 42.059 -1.244 0.000 0.890 195 L HN 0.173 nan 8.230 nan 0.000 0.431 196 E N -0.450 119.603 120.200 -0.244 0.000 2.049 196 E HA -0.258 4.092 4.350 -0.000 0.000 0.198 196 E C 1.840 178.617 176.600 0.295 0.000 1.007 196 E CA 2.087 58.569 56.400 0.137 0.000 0.809 196 E CB -0.247 29.515 29.700 0.103 0.000 0.749 196 E HN 0.585 nan 8.360 nan 0.000 0.450 197 T N -1.413 113.240 114.554 0.166 0.000 3.160 197 T HA 0.000 4.350 4.350 -0.000 0.000 0.257 197 T C 1.678 176.506 174.700 0.212 0.000 1.147 197 T CA 0.813 63.050 62.100 0.228 0.000 1.064 197 T CB 0.031 68.979 68.868 0.132 0.000 0.949 197 T HN 0.108 nan 8.240 nan 0.000 0.526 198 S N -1.438 114.382 115.700 0.201 0.000 2.540 198 S HA 0.120 4.590 4.470 -0.000 0.000 0.218 198 S C 1.324 176.116 174.600 0.319 0.000 0.977 198 S CA -0.634 57.681 58.200 0.191 0.000 0.918 198 S CB -0.648 62.619 63.200 0.110 0.000 0.806 198 S HN 0.624 nan 8.310 nan 0.000 0.496 199 W N 3.193 124.669 121.300 0.293 0.000 2.318 199 W HA -0.014 4.645 4.660 -0.000 0.000 0.313 199 W C 2.123 178.715 176.519 0.123 0.000 1.221 199 W CA 1.804 59.343 57.345 0.324 0.000 1.266 199 W CB -0.958 28.689 29.460 0.313 0.000 1.150 199 W HN 0.327 nan 8.180 nan 0.000 0.496 200 G N -0.316 108.492 108.800 0.013 0.000 2.446 200 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.217 200 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.217 200 G C 1.361 176.124 174.900 -0.229 0.000 1.168 200 G CA 1.223 46.176 45.100 -0.244 0.000 0.771 200 G HN 0.441 nan 8.290 nan 0.000 0.551 201 Q N -0.237 119.506 119.800 -0.096 0.000 2.061 201 Q HA -0.137 4.203 4.340 -0.000 0.000 0.204 201 Q C 2.809 178.688 176.000 -0.201 0.000 0.984 201 Q CA 1.527 57.254 55.803 -0.126 0.000 0.846 201 Q CB -0.194 28.520 28.738 -0.040 0.000 0.902 201 Q HN 0.573 nan 8.270 nan 0.000 0.421 202 Q N -0.215 119.521 119.800 -0.106 0.000 2.084 202 Q HA -0.143 4.197 4.340 -0.000 0.000 0.202 202 Q C 2.282 178.132 176.000 -0.251 0.000 0.978 202 Q CA 1.444 57.184 55.803 -0.106 0.000 0.844 202 Q CB -0.027 28.798 28.738 0.144 0.000 0.898 202 Q HN 0.250 nan 8.270 nan 0.000 0.426 203 S N 0.390 115.887 115.700 -0.338 0.000 2.368 203 S HA -0.151 4.319 4.470 -0.000 0.000 0.225 203 S C 2.220 176.572 174.600 -0.413 0.000 1.030 203 S CA 1.746 59.696 58.200 -0.417 0.000 0.999 203 S CB -0.422 62.393 63.200 -0.642 0.000 0.844 203 S HN 0.653 nan 8.310 nan 0.000 0.459 204 T N -0.113 114.170 114.554 -0.451 0.000 2.985 204 T HA 0.012 4.362 4.350 -0.000 0.000 0.266 204 T C 1.705 176.030 174.700 -0.624 0.000 1.076 204 T CA 0.585 62.332 62.100 -0.589 0.000 1.135 204 T CB -0.171 68.337 68.868 -0.601 0.000 0.890 204 T HN 0.100 nan 8.240 nan 0.000 0.480 205 Q N 0.705 120.154 119.800 -0.585 0.000 2.123 205 Q HA 0.068 4.407 4.340 -0.000 0.000 0.199 205 Q C 2.628 178.222 176.000 -0.676 0.000 0.966 205 Q CA 0.962 56.307 55.803 -0.764 0.000 0.845 205 Q CB -0.712 27.208 28.738 -1.365 0.000 0.907 205 Q HN 0.503 nan 8.270 nan 0.000 0.439 206 V N 1.187 120.797 119.914 -0.507 0.000 2.295 206 V HA -0.269 3.851 4.120 -0.000 0.000 0.246 206 V C 2.251 178.306 176.094 -0.066 0.000 1.049 206 V CA 1.856 64.087 62.300 -0.114 0.000 1.024 206 V CB -0.460 31.339 31.823 -0.040 0.000 0.648 206 V HN 0.386 nan 8.190 nan 0.000 0.447 207 Q N -1.202 118.509 119.800 -0.149 0.000 2.230 207 Q HA -0.130 4.210 4.340 -0.000 0.000 0.202 207 Q C 1.930 177.977 176.000 0.078 0.000 0.963 207 Q CA 1.330 57.082 55.803 -0.085 0.000 0.866 207 Q CB -0.097 28.534 28.738 -0.179 0.000 0.931 207 Q HN 0.764 nan 8.270 nan 0.000 0.452 208 H N -0.270 118.728 119.070 -0.119 0.000 2.553 208 H HA 0.111 4.667 4.556 -0.000 0.000 0.265 208 H C 0.667 175.976 175.328 -0.031 0.000 0.964 208 H CA -0.335 55.666 56.048 -0.078 0.000 1.156 208 H CB 0.532 30.239 29.762 -0.092 0.000 1.411 208 H HN 0.128 nan 8.280 nan 0.000 0.558 209 S N 1.330 117.100 115.700 0.116 0.000 2.568 209 S HA 0.008 4.478 4.470 -0.000 0.000 0.282 209 S C 0.618 175.281 174.600 0.104 0.000 1.338 209 S CA -0.489 57.804 58.200 0.155 0.000 1.045 209 S CB 1.518 64.880 63.200 0.269 0.000 0.873 209 S HN 0.281 nan 8.310 nan 0.000 0.516 210 T N 0.266 114.876 114.554 0.094 0.000 2.788 210 T HA 0.361 4.711 4.350 -0.000 0.000 0.296 210 T C -0.673 174.059 174.700 0.052 0.000 1.009 210 T CA -0.503 61.631 62.100 0.056 0.000 0.949 210 T CB -0.274 68.617 68.868 0.038 0.000 0.946 210 T HN 0.673 nan 8.240 nan 0.000 0.453 211 D N 3.497 123.922 120.400 0.042 0.000 2.772 211 D HA -0.184 4.456 4.640 -0.000 0.000 0.233 211 D C 1.169 177.490 176.300 0.036 0.000 1.143 211 D CA 1.883 55.901 54.000 0.031 0.000 0.700 211 D CB -1.533 39.279 40.800 0.020 0.000 1.076 211 D HN 1.521 nan 8.370 nan 0.000 0.430 212 G N -2.162 106.675 108.800 0.062 0.000 2.205 212 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.261 212 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.261 212 G C 0.388 175.328 174.900 0.066 0.000 0.980 212 G CA 0.259 45.399 45.100 0.067 0.000 0.632 212 G HN 0.645 nan 8.290 nan 0.000 0.533 213 V N 2.745 122.709 119.914 0.084 0.000 2.406 213 V HA 0.537 4.657 4.120 -0.000 0.000 0.272 213 V C 0.582 176.829 176.094 0.255 0.000 1.043 213 V CA -0.930 61.420 62.300 0.083 0.000 0.915 213 V CB 0.801 32.654 31.823 0.051 0.000 0.988 213 V HN 0.165 nan 8.190 nan 0.000 0.466 214 F N 3.791 123.754 119.950 0.022 0.000 2.495 214 F HA 0.210 4.737 4.527 -0.000 0.000 0.365 214 F C 1.389 177.206 175.800 0.028 0.000 1.090 214 F CA -0.667 57.348 58.000 0.026 0.000 1.235 214 F CB -0.150 38.864 39.000 0.023 0.000 1.119 214 F HN 0.521 nan 8.300 nan 0.000 0.562 215 N N 1.978 120.796 118.700 0.197 0.000 2.409 215 N HA -0.091 4.649 4.740 -0.000 0.000 0.179 215 N C -0.512 175.062 175.510 0.105 0.000 1.032 215 N CA 0.757 53.880 53.050 0.121 0.000 0.898 215 N CB -0.053 38.485 38.487 0.085 0.000 0.971 215 N HN 0.493 nan 8.380 nan 0.000 0.441 216 N N 0.087 118.850 118.700 0.106 0.000 2.716 216 N HA 0.284 5.024 4.740 -0.000 0.000 0.253 216 N C -2.885 172.700 175.510 0.124 0.000 1.170 216 N CA -1.179 51.921 53.050 0.083 0.000 0.807 216 N CB 1.897 40.406 38.487 0.037 0.000 1.183 216 N HN -0.050 nan 8.380 nan 0.000 0.524 217 P HA -0.026 nan 4.420 nan 0.000 0.264 217 P C -0.548 176.851 177.300 0.165 0.000 1.179 217 P CA 0.427 63.659 63.100 0.219 0.000 0.763 217 P CB 0.767 32.548 31.700 0.135 0.000 0.806 218 I N 1.789 122.482 120.570 0.205 0.000 2.354 218 I HA 0.476 4.646 4.170 -0.000 0.000 0.292 218 I C 0.254 176.445 176.117 0.122 0.000 0.989 218 I CA -0.693 60.693 61.300 0.142 0.000 1.188 218 I CB 1.634 39.727 38.000 0.155 0.000 1.342 218 I HN 0.269 nan 8.210 nan 0.000 0.457 219 A N 8.073 130.947 122.820 0.089 0.000 2.276 219 A HA 0.839 5.159 4.320 -0.000 0.000 0.316 219 A C -0.730 176.901 177.584 0.078 0.000 1.229 219 A CA -0.416 51.667 52.037 0.077 0.000 0.851 219 A CB 0.527 19.562 19.000 0.058 0.000 1.165 219 A HN 0.696 nan 8.150 nan 0.000 0.513 220 L N 2.241 123.519 121.223 0.091 0.000 2.362 220 L HA 0.659 4.999 4.340 -0.000 0.000 0.275 220 L C 0.556 177.489 176.870 0.105 0.000 0.998 220 L CA -0.700 54.202 54.840 0.104 0.000 0.820 220 L CB 1.956 44.108 42.059 0.155 0.000 1.270 220 L HN 0.792 nan 8.230 nan 0.000 0.415 221 A N 3.930 126.803 122.820 0.089 0.000 2.351 221 A HA 0.719 5.039 4.320 -0.000 0.000 0.257 221 A C -0.488 177.156 177.584 0.100 0.000 1.087 221 A CA -0.222 51.858 52.037 0.072 0.000 0.798 221 A CB 0.523 19.552 19.000 0.050 0.000 1.033 221 A HN 0.493 nan 8.150 nan 0.000 0.488 222 L N 1.975 123.229 121.223 0.053 0.000 2.301 222 L HA 0.446 4.786 4.340 -0.000 0.000 0.264 222 L C -1.354 175.529 176.870 0.022 0.000 1.016 222 L CA -1.727 53.130 54.840 0.029 0.000 0.821 222 L CB 0.989 43.021 42.059 -0.045 0.000 1.346 222 L HN 0.481 nan 8.230 nan 0.000 0.429 223 P HA -0.104 nan 4.420 nan 0.000 0.215 223 P C -1.327 175.977 177.300 0.006 0.000 1.163 223 P CA 1.650 64.760 63.100 0.017 0.000 0.894 223 P CB -1.098 30.613 31.700 0.019 0.000 0.791 224 P HA 0.004 nan 4.420 nan 0.000 0.299 224 P C 0.966 178.264 177.300 -0.003 0.000 1.515 224 P CA 1.170 64.267 63.100 -0.006 0.000 0.770 224 P CB -1.296 30.395 31.700 -0.014 0.000 1.614 225 G N 0.751 109.553 108.800 0.002 0.000 2.175 225 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.265 225 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.265 225 G C 0.292 175.194 174.900 0.005 0.000 0.979 225 G CA 0.557 45.659 45.100 0.004 0.000 0.663 225 G HN 0.658 nan 8.290 nan 0.000 0.533 226 N N -1.599 117.102 118.700 0.001 0.000 2.620 226 N HA 0.720 5.460 4.740 -0.000 0.000 0.307 226 N C -0.390 175.125 175.510 0.008 0.000 1.316 226 N CA -0.486 52.565 53.050 0.001 0.000 0.931 226 N CB 1.465 39.947 38.487 -0.008 0.000 1.116 226 N HN 0.232 nan 8.380 nan 0.000 0.573 227 V N -0.649 119.269 119.914 0.007 0.000 3.114 227 V HA 0.522 4.642 4.120 -0.000 0.000 0.308 227 V C -1.005 175.097 176.094 0.013 0.000 1.168 227 V CA -0.909 61.402 62.300 0.019 0.000 1.015 227 V CB 1.952 33.790 31.823 0.025 0.000 1.050 227 V HN 0.508 nan 8.190 nan 0.000 0.433 228 V N 1.233 121.166 119.914 0.031 0.000 2.735 228 V HA 0.738 4.858 4.120 -0.000 0.000 0.310 228 V C -0.433 175.692 176.094 0.052 0.000 1.061 228 V CA 0.044 62.360 62.300 0.026 0.000 0.913 228 V CB 2.612 34.445 31.823 0.016 0.000 1.005 228 V HN 1.051 nan 8.190 nan 0.000 0.428 229 T N 7.428 122.005 114.554 0.038 0.000 2.779 229 T HA 0.559 4.909 4.350 -0.000 0.000 0.280 229 T C -0.861 173.867 174.700 0.045 0.000 0.987 229 T CA -0.362 61.769 62.100 0.051 0.000 0.966 229 T CB 1.172 70.060 68.868 0.034 0.000 0.933 229 T HN 0.325 nan 8.240 nan 0.000 0.442 230 L N 4.299 125.579 121.223 0.095 0.000 2.255 230 L HA 0.402 4.742 4.340 -0.000 0.000 0.289 230 L C 1.557 178.440 176.870 0.022 0.000 1.046 230 L CA 0.207 55.100 54.840 0.088 0.000 0.816 230 L CB 0.625 42.859 42.059 0.291 0.000 1.197 230 L HN 0.961 nan 8.230 nan 0.000 0.427 231 T N -1.091 113.301 114.554 -0.271 0.000 2.975 231 T HA 0.269 4.619 4.350 -0.000 0.000 0.261 231 T C 0.579 174.869 174.700 -0.682 0.000 0.984 231 T CA -0.252 61.670 62.100 -0.297 0.000 0.911 231 T CB 0.255 69.046 68.868 -0.127 0.000 1.127 231 T HN 0.374 nan 8.240 nan 0.000 0.514 232 N N 0.400 118.491 118.700 -1.015 0.000 2.494 232 N HA 0.269 5.009 4.740 -0.000 0.000 0.270 232 N C 0.509 175.517 175.510 -0.835 0.000 1.285 232 N CA -0.373 52.192 53.050 -0.809 0.000 0.812 232 N CB 2.343 40.635 38.487 -0.326 0.000 1.557 232 N HN 0.142 nan 8.380 nan 0.000 0.487 233 I N 1.356 121.725 120.570 -0.336 0.000 2.567 233 I HA -0.021 4.149 4.170 -0.000 0.000 0.257 233 I C 1.857 177.960 176.117 -0.023 0.000 1.184 233 I CA 1.250 62.555 61.300 0.007 0.000 1.451 233 I CB 0.001 38.103 38.000 0.170 0.000 1.089 233 I HN 0.473 nan 8.210 nan 0.000 0.441 234 R N 0.810 121.260 120.500 -0.082 0.000 2.152 234 R HA -0.119 4.221 4.340 -0.000 0.000 0.232 234 R C 1.452 177.725 176.300 -0.045 0.000 1.117 234 R CA 1.433 57.505 56.100 -0.046 0.000 0.981 234 R CB -0.382 29.884 30.300 -0.056 0.000 0.870 234 R HN 0.503 nan 8.270 nan 0.000 0.451 235 D N -0.520 119.822 120.400 -0.097 0.000 2.269 235 D HA -0.094 4.546 4.640 -0.000 0.000 0.208 235 D C 1.550 177.874 176.300 0.040 0.000 0.963 235 D CA 1.131 55.099 54.000 -0.053 0.000 0.864 235 D CB 0.419 41.153 40.800 -0.110 0.000 0.936 235 D HN 0.258 nan 8.370 nan 0.000 0.505 236 V N -1.953 118.012 119.914 0.085 0.000 3.432 236 V HA 0.196 4.316 4.120 -0.000 0.000 0.298 236 V C 1.860 178.045 176.094 0.152 0.000 1.464 236 V CA -0.319 62.084 62.300 0.172 0.000 1.046 236 V CB 0.009 32.000 31.823 0.279 0.000 0.887 236 V HN -0.123 nan 8.190 nan 0.000 0.441 237 I N 2.688 123.320 120.570 0.105 0.000 2.248 237 I HA -0.154 4.016 4.170 -0.000 0.000 0.248 237 I C 2.366 178.539 176.117 0.093 0.000 1.107 237 I CA 2.390 63.747 61.300 0.096 0.000 1.373 237 I CB -0.343 37.696 38.000 0.065 0.000 1.055 237 I HN 0.347 nan 8.210 nan 0.000 0.418 238 A N -1.088 121.776 122.820 0.075 0.000 2.021 238 A HA -0.043 4.277 4.320 -0.000 0.000 0.216 238 A C 2.381 180.009 177.584 0.074 0.000 1.163 238 A CA 1.335 53.405 52.037 0.055 0.000 0.676 238 A CB -0.689 18.315 19.000 0.007 0.000 0.818 238 A HN 0.566 nan 8.150 nan 0.000 0.453 239 S N -1.262 114.516 115.700 0.129 0.000 2.502 239 S HA 0.207 4.677 4.470 -0.000 0.000 0.228 239 S C 0.503 175.280 174.600 0.295 0.000 1.061 239 S CA -0.029 58.291 58.200 0.200 0.000 0.935 239 S CB -0.496 62.847 63.200 0.238 0.000 0.809 239 S HN 0.344 nan 8.310 nan 0.000 0.510 240 L N 2.890 124.278 121.223 0.276 0.000 2.433 240 L HA 0.641 4.981 4.340 -0.000 0.000 0.284 240 L C 1.029 177.951 176.870 0.087 0.000 1.120 240 L CA -0.109 54.844 54.840 0.187 0.000 0.879 240 L CB 0.188 42.376 42.059 0.214 0.000 1.232 240 L HN 0.286 nan 8.230 nan 0.000 0.454 241 A N 5.943 128.773 122.820 0.017 0.000 2.021 241 A HA 0.260 4.580 4.320 -0.000 0.000 0.216 241 A C 0.822 178.405 177.584 -0.001 0.000 1.163 241 A CA 0.840 52.892 52.037 0.026 0.000 0.676 241 A CB -0.089 18.924 19.000 0.021 0.000 0.818 241 A HN 0.682 nan 8.150 nan 0.000 0.453 242 I N -1.305 119.263 120.570 -0.003 0.000 2.828 242 I HA 0.450 4.620 4.170 -0.000 0.000 0.295 242 I C -1.710 174.503 176.117 0.160 0.000 1.459 242 I CA -0.962 60.352 61.300 0.024 0.000 1.015 242 I CB 1.777 39.772 38.000 -0.009 0.000 1.345 242 I HN 0.192 nan 8.210 nan 0.000 0.449 243 M N 6.100 125.737 119.600 0.062 0.000 2.662 243 M HA 0.445 4.925 4.480 -0.000 0.000 0.310 243 M C -1.136 175.095 176.300 -0.115 0.000 1.204 243 M CA -1.008 54.260 55.300 -0.053 0.000 0.891 243 M CB 1.988 34.462 32.600 -0.211 0.000 1.732 243 M HN 0.428 nan 8.290 nan 0.000 0.467 244 L N 1.735 122.651 121.223 -0.512 0.000 2.410 244 L HA 0.281 4.621 4.340 -0.000 0.000 0.273 244 L C -0.973 175.763 176.870 -0.223 0.000 1.144 244 L CA 0.311 54.897 54.840 -0.423 0.000 0.863 244 L CB 0.032 41.606 42.059 -0.809 0.000 1.140 244 L HN 0.506 nan 8.230 nan 0.000 0.463 245 F N 5.263 125.096 119.950 -0.196 0.000 2.506 245 F HA 0.238 4.765 4.527 -0.000 0.000 0.371 245 F C 0.683 176.393 175.800 -0.151 0.000 1.078 245 F CA 0.124 58.033 58.000 -0.150 0.000 1.195 245 F CB 0.740 39.673 39.000 -0.112 0.000 1.099 245 F HN 0.357 nan 8.300 nan 0.000 0.548 246 V N 5.015 124.897 119.914 -0.053 0.000 3.572 246 V HA -0.106 4.014 4.120 -0.000 0.000 0.260 246 V C 1.748 177.906 176.094 0.107 0.000 1.324 246 V CA 0.659 62.957 62.300 -0.003 0.000 1.068 246 V CB 0.035 31.748 31.823 -0.182 0.000 0.837 246 V HN 0.966 nan 8.190 nan 0.000 0.450 247 C N 0.832 120.165 119.300 0.056 0.000 2.548 247 C HA 0.341 4.801 4.460 -0.000 0.000 0.284 247 C C 1.745 176.922 174.990 0.311 0.000 1.252 247 C CA 1.159 60.270 59.018 0.155 0.000 1.725 247 C CB -1.000 26.751 27.740 0.018 0.000 2.098 247 C HN 0.846 nan 8.230 nan 0.000 0.471 248 G N 1.736 110.934 108.800 0.663 0.000 2.871 248 G HA2 -0.031 3.929 3.960 -0.000 0.000 0.262 248 G HA3 -0.031 3.929 3.960 -0.000 0.000 0.262 248 G C -0.493 174.487 174.900 0.134 0.000 1.126 248 G CA 0.280 45.517 45.100 0.228 0.000 1.130 248 G HN 0.792 nan 8.290 nan 0.000 0.549 249 E N 0.000 120.298 120.200 0.163 0.000 2.725 249 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 249 E CA 0.000 56.458 56.400 0.096 0.000 0.976 249 E CB 0.000 29.782 29.700 0.137 0.000 0.812 249 E HN 0.000 nan 8.360 nan 0.000 0.440