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 1o67_1_B DATA FIRST_RESID 4 DATA SEQUENCE FLVEREQXRY PVDVYTGXXX XXXXXXXXXX AKIQVDGELX LTELGLEGDE DATA SEQUENCE XXXXXVHGGP DRALCHYPRE HYLYWAREFP EQAELFVAPA FGENLSTDGL DATA SEQUENCE TESNVYXGDI FRWGEALIQV SQPRSPCYKL NYHFDISDIA QLXQNTGKVG DATA SEQUENCE WLYSVIAPGK VSADAPLELV SRVSDVTVQE AAAIAWHXPF DDDQYHRLLS DATA SEQUENCE AAGLSKSWTR TXQKRRLSGK IEDFSRRLWG KE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 F HA 0.000 nan 4.527 nan 0.000 0.279 4 F C 0.000 175.747 175.800 -0.088 0.000 0.967 4 F CA 0.000 57.933 58.000 -0.112 0.000 1.383 4 F CB 0.000 38.910 39.000 -0.150 0.000 1.145 5 L N 0.638 121.817 121.223 -0.074 0.000 2.554 5 L HA 0.354 4.694 4.340 -0.000 0.000 0.226 5 L C 2.179 179.019 176.870 -0.050 0.000 1.137 5 L CA 2.064 56.871 54.840 -0.054 0.000 0.863 5 L CB -1.726 40.308 42.059 -0.042 0.000 0.985 5 L HN 2.079 nan 8.230 nan 0.000 0.451 6 V N -3.630 116.245 119.914 -0.065 0.000 2.626 6 V HA -0.267 3.853 4.120 -0.000 0.000 0.252 6 V C 2.115 178.183 176.094 -0.043 0.000 1.067 6 V CA 1.817 64.089 62.300 -0.047 0.000 1.081 6 V CB -1.081 30.707 31.823 -0.059 0.000 0.686 6 V HN 0.727 nan 8.190 nan 0.000 0.468 7 E N 0.657 120.818 120.200 -0.065 0.000 2.130 7 E HA -0.188 4.161 4.350 -0.000 0.000 0.196 7 E C 2.250 178.830 176.600 -0.033 0.000 0.998 7 E CA 1.577 57.941 56.400 -0.059 0.000 0.806 7 E CB -0.179 29.480 29.700 -0.069 0.000 0.738 7 E HN 0.584 nan 8.360 nan 0.000 0.459 8 R N 0.286 120.768 120.500 -0.029 0.000 2.317 8 R HA 0.036 4.376 4.340 -0.000 0.000 0.208 8 R C 1.163 177.455 176.300 -0.013 0.000 0.914 8 R CA 0.102 56.191 56.100 -0.019 0.000 1.060 8 R CB 0.384 30.672 30.300 -0.021 0.000 1.015 8 R HN 0.061 nan 8.270 nan 0.000 0.498 9 E N 0.971 121.165 120.200 -0.010 0.000 2.442 9 E HA 0.002 4.352 4.350 -0.000 0.000 0.195 9 E C 0.111 176.707 176.600 -0.007 0.000 1.030 9 E CA 0.191 56.587 56.400 -0.008 0.000 0.869 9 E CB 0.275 29.973 29.700 -0.003 0.000 0.857 9 E HN 0.246 nan 8.360 nan 0.000 0.505 13 Y N 2.110 122.445 120.300 0.059 0.000 2.326 13 Y HA 0.388 4.937 4.550 -0.000 0.000 0.331 13 Y C -2.178 173.722 175.900 -0.001 0.000 0.962 13 Y CA -2.641 55.478 58.100 0.031 0.000 1.167 13 Y CB 1.649 40.128 38.460 0.031 0.000 1.148 13 Y HN 0.294 nan 8.280 nan 0.000 0.463 14 P HA 0.075 nan 4.420 nan 0.000 0.269 14 P C -0.935 176.391 177.300 0.043 0.000 1.209 14 P CA -0.067 63.076 63.100 0.072 0.000 0.776 14 P CB 1.164 32.901 31.700 0.061 0.000 0.876 15 V N 2.787 122.696 119.914 -0.009 0.000 2.789 15 V HA 0.397 4.517 4.120 -0.000 0.000 0.311 15 V C -1.224 174.849 176.094 -0.036 0.000 1.073 15 V CA -0.740 61.509 62.300 -0.084 0.000 0.921 15 V CB 2.180 33.816 31.823 -0.311 0.000 1.009 15 V HN 0.329 nan 8.190 nan 0.000 0.426 16 D N 3.922 124.314 120.400 -0.014 0.000 2.175 16 D HA 0.529 5.168 4.640 -0.000 0.000 0.248 16 D C -0.560 175.720 176.300 -0.033 0.000 1.047 16 D CA 0.098 54.091 54.000 -0.012 0.000 0.883 16 D CB 2.120 42.953 40.800 0.055 0.000 1.180 16 D HN 0.417 nan 8.370 nan 0.000 0.438 17 V N 2.674 122.513 119.914 -0.124 0.000 2.513 17 V HA 0.387 4.507 4.120 -0.000 0.000 0.299 17 V C -0.933 175.019 176.094 -0.237 0.000 1.035 17 V CA -0.693 61.580 62.300 -0.045 0.000 0.889 17 V CB 0.985 32.866 31.823 0.096 0.000 0.988 17 V HN 0.396 nan 8.190 nan 0.000 0.440 18 Y N 1.944 122.267 120.300 0.039 0.000 2.406 18 Y HA 0.678 5.228 4.550 -0.000 0.000 0.340 18 Y C 0.384 176.303 175.900 0.031 0.000 0.975 18 Y CA -0.650 57.470 58.100 0.032 0.000 1.056 18 Y CB 2.475 40.952 38.460 0.027 0.000 1.210 18 Y HN 0.762 nan 8.280 nan 0.000 0.448 19 T N -0.398 114.248 114.554 0.153 0.000 2.883 19 T HA 0.986 5.336 4.350 -0.000 0.000 0.296 19 T C -0.296 174.451 174.700 0.078 0.000 1.117 19 T CA -0.584 61.576 62.100 0.100 0.000 1.006 19 T CB 2.255 71.162 68.868 0.066 0.000 1.191 19 T HN 1.036 nan 8.240 nan 0.000 0.508 35 K N 0.847 121.254 120.400 0.012 0.000 2.118 35 K HA 0.698 5.018 4.320 -0.000 0.000 0.264 35 K C -0.850 175.848 176.600 0.162 0.000 1.000 35 K CA -0.201 56.131 56.287 0.076 0.000 0.929 35 K CB 1.261 33.818 32.500 0.096 0.000 1.021 35 K HN 0.546 nan 8.250 nan 0.000 0.463 36 I N 1.542 122.210 120.570 0.163 0.000 2.474 36 I HA 0.082 4.252 4.170 -0.000 0.000 0.294 36 I C 0.031 176.201 176.117 0.089 0.000 1.005 36 I CA -0.800 60.592 61.300 0.154 0.000 1.113 36 I CB 2.009 40.049 38.000 0.065 0.000 1.289 36 I HN 0.546 nan 8.210 nan 0.000 0.436 37 Q N 4.212 123.995 119.800 -0.028 0.000 2.283 37 Q HA 0.139 4.479 4.340 -0.000 0.000 0.301 37 Q C -1.132 174.755 176.000 -0.189 0.000 1.063 37 Q CA 0.141 55.720 55.803 -0.374 0.000 0.952 37 Q CB 0.681 29.192 28.738 -0.379 0.000 1.166 37 Q HN 0.493 nan 8.270 nan 0.000 0.381 38 V N 3.873 123.673 119.914 -0.191 0.000 2.837 38 V HA 0.151 4.270 4.120 -0.000 0.000 0.310 38 V C 0.098 176.141 176.094 -0.085 0.000 1.059 38 V CA -0.256 61.990 62.300 -0.090 0.000 1.004 38 V CB 1.646 33.441 31.823 -0.047 0.000 1.045 38 V HN 1.012 nan 8.190 nan 0.000 0.465 39 D N 0.312 120.682 120.400 -0.051 0.000 2.602 39 D HA 0.220 4.859 4.640 -0.000 0.000 0.284 39 D C 0.962 177.249 176.300 -0.023 0.000 1.065 39 D CA 0.956 54.933 54.000 -0.038 0.000 0.923 39 D CB 0.566 41.346 40.800 -0.033 0.000 1.373 39 D HN 0.665 nan 8.370 nan 0.000 0.492 40 G N 0.030 108.815 108.800 -0.024 0.000 2.630 40 G HA2 0.376 4.336 3.960 -0.000 0.000 0.223 40 G HA3 0.376 4.336 3.960 -0.000 0.000 0.223 40 G C -0.264 174.615 174.900 -0.035 0.000 1.434 40 G CA -0.344 44.742 45.100 -0.025 0.000 1.057 40 G HN 0.251 nan 8.290 nan 0.000 0.570 41 E N -0.758 119.412 120.200 -0.050 0.000 2.283 41 E HA 0.567 4.917 4.350 -0.000 0.000 0.271 41 E C -0.333 176.214 176.600 -0.087 0.000 1.031 41 E CA -0.641 55.708 56.400 -0.085 0.000 0.868 41 E CB 1.553 31.194 29.700 -0.098 0.000 1.094 41 E HN 0.582 nan 8.360 nan 0.000 0.401 45 T N 1.649 116.203 114.554 -0.000 0.000 2.952 45 T HA 0.288 4.638 4.350 -0.000 0.000 0.286 45 T C 0.868 175.588 174.700 0.034 0.000 1.024 45 T CA 0.253 62.360 62.100 0.012 0.000 1.029 45 T CB 1.633 70.507 68.868 0.011 0.000 1.094 45 T HN 0.781 nan 8.240 nan 0.000 0.515 46 E N 1.108 121.330 120.200 0.036 0.000 2.147 46 E HA -0.147 4.203 4.350 -0.000 0.000 0.199 46 E C 1.334 177.970 176.600 0.061 0.000 1.005 46 E CA 1.512 57.943 56.400 0.050 0.000 0.810 46 E CB -0.064 29.663 29.700 0.045 0.000 0.736 46 E HN 0.585 nan 8.360 nan 0.000 0.460 47 L N -0.634 120.622 121.223 0.054 0.000 2.592 47 L HA 0.336 4.676 4.340 -0.000 0.000 0.227 47 L C 1.010 177.918 176.870 0.064 0.000 1.127 47 L CA 0.225 55.101 54.840 0.060 0.000 0.884 47 L CB 0.452 42.541 42.059 0.050 0.000 1.065 47 L HN 0.251 nan 8.230 nan 0.000 0.457 48 G N -0.026 108.812 108.800 0.063 0.000 2.361 48 G HA2 0.062 4.022 3.960 -0.000 0.000 0.331 48 G HA3 0.062 4.022 3.960 -0.000 0.000 0.331 48 G C -1.137 173.794 174.900 0.051 0.000 1.324 48 G CA -1.119 44.023 45.100 0.070 0.000 0.984 48 G HN -0.091 nan 8.290 nan 0.000 0.586 49 L N 0.340 121.599 121.223 0.060 0.000 2.456 49 L HA 0.368 4.707 4.340 -0.000 0.000 0.272 49 L C 0.988 177.870 176.870 0.020 0.000 1.189 49 L CA -0.261 54.599 54.840 0.034 0.000 0.846 49 L CB 0.747 42.843 42.059 0.061 0.000 1.111 49 L HN 0.688 nan 8.230 nan 0.000 0.475 50 E N 2.143 122.342 120.200 -0.002 0.000 2.498 50 E HA 0.245 4.595 4.350 -0.000 0.000 0.252 50 E C 0.830 177.432 176.600 0.003 0.000 1.025 50 E CA 1.169 57.568 56.400 -0.003 0.000 0.938 50 E CB 0.129 29.819 29.700 -0.017 0.000 0.947 50 E HN 0.681 nan 8.360 nan 0.000 0.478 51 G N 3.562 112.367 108.800 0.008 0.000 2.148 51 G HA2 -0.234 3.725 3.960 -0.000 0.000 0.203 51 G HA3 -0.234 3.725 3.960 -0.000 0.000 0.203 51 G C -0.155 174.756 174.900 0.019 0.000 0.993 51 G CA -0.063 45.044 45.100 0.011 0.000 0.661 51 G HN 0.649 nan 8.290 nan 0.000 0.518 52 D N -0.278 120.137 120.400 0.025 0.000 2.419 52 D HA 0.731 5.370 4.640 -0.000 0.000 0.234 52 D C 0.402 176.718 176.300 0.027 0.000 1.014 52 D CA 0.938 54.958 54.000 0.032 0.000 0.919 52 D CB 1.399 42.228 40.800 0.048 0.000 1.366 52 D HN 0.601 nan 8.370 nan 0.000 0.490 60 H N 1.812 120.912 119.070 0.050 0.000 2.559 60 H HA 0.726 5.282 4.556 -0.000 0.000 0.343 60 H C 0.978 176.342 175.328 0.059 0.000 1.209 60 H CA 0.764 56.842 56.048 0.050 0.000 1.287 60 H CB 2.039 31.828 29.762 0.045 0.000 1.650 60 H HN 1.294 nan 8.280 nan 0.000 0.567 61 G N 0.158 109.102 108.800 0.240 0.000 2.207 61 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.216 61 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.216 61 G C 1.171 176.147 174.900 0.128 0.000 1.053 61 G CA 0.540 45.732 45.100 0.152 0.000 0.764 61 G HN 0.886 nan 8.290 nan 0.000 0.495 62 G N 0.772 109.648 108.800 0.126 0.000 2.418 62 G HA2 0.054 4.013 3.960 -0.000 0.000 0.217 62 G HA3 0.054 4.013 3.960 -0.000 0.000 0.217 62 G C 0.327 175.283 174.900 0.094 0.000 1.158 62 G CA 1.662 46.821 45.100 0.098 0.000 0.771 62 G HN 0.529 nan 8.290 nan 0.000 0.545 63 P HA -0.033 nan 4.420 nan 0.000 0.218 63 P C 0.752 178.110 177.300 0.097 0.000 1.148 63 P CA 1.053 64.206 63.100 0.089 0.000 0.822 63 P CB 0.027 31.774 31.700 0.078 0.000 0.784 64 D N -0.456 120.001 120.400 0.096 0.000 2.363 64 D HA -0.039 4.601 4.640 -0.000 0.000 0.226 64 D C 1.231 177.589 176.300 0.097 0.000 1.020 64 D CA 0.567 54.622 54.000 0.093 0.000 0.892 64 D CB -0.065 40.784 40.800 0.082 0.000 0.900 64 D HN 0.445 nan 8.370 nan 0.000 0.531 65 R N -0.567 119.995 120.500 0.104 0.000 2.698 65 R HA 0.569 4.909 4.340 -0.000 0.000 0.422 65 R C 0.876 177.242 176.300 0.111 0.000 1.073 65 R CA -0.234 55.929 56.100 0.104 0.000 1.054 65 R CB 0.074 30.428 30.300 0.091 0.000 1.373 65 R HN -0.163 nan 8.270 nan 0.000 0.593 66 A N 0.961 123.858 122.820 0.129 0.000 2.067 66 A HA 0.146 4.466 4.320 -0.000 0.000 0.219 66 A C 0.744 178.414 177.584 0.143 0.000 1.158 66 A CA 0.745 52.857 52.037 0.125 0.000 0.661 66 A CB 0.126 19.201 19.000 0.125 0.000 0.801 66 A HN 0.402 nan 8.150 nan 0.000 0.452 67 L N -1.874 119.463 121.223 0.190 0.000 2.482 67 L HA 0.390 4.730 4.340 -0.000 0.000 0.263 67 L C -1.173 175.832 176.870 0.225 0.000 0.957 67 L CA -0.798 54.168 54.840 0.211 0.000 0.836 67 L CB 2.329 44.540 42.059 0.253 0.000 1.324 67 L HN 0.173 nan 8.230 nan 0.000 0.406 68 C N 1.648 121.026 119.300 0.130 0.000 2.456 68 C HA 0.637 5.097 4.460 -0.000 0.000 0.325 68 C C -0.625 174.363 174.990 -0.005 0.000 1.217 68 C CA -0.288 58.760 59.018 0.050 0.000 1.687 68 C CB 0.974 28.728 27.740 0.023 0.000 2.270 68 C HN 0.907 nan 8.230 nan 0.000 0.499 69 H N 2.719 121.605 119.070 -0.306 0.000 2.589 69 H HA 0.582 5.138 4.556 -0.000 0.000 0.351 69 H C -1.943 173.055 175.328 -0.549 0.000 1.074 69 H CA -0.454 55.295 56.048 -0.497 0.000 1.203 69 H CB 1.371 30.568 29.762 -0.942 0.000 1.558 69 H HN 0.745 nan 8.280 nan 0.000 0.522 70 Y N 5.524 125.702 120.300 -0.204 0.000 2.373 70 Y HA 0.319 4.869 4.550 -0.000 0.000 0.336 70 Y C -2.697 173.081 175.900 -0.204 0.000 0.979 70 Y CA -2.816 55.127 58.100 -0.262 0.000 1.080 70 Y CB 1.805 40.165 38.460 -0.167 0.000 1.190 70 Y HN 0.592 nan 8.280 nan 0.000 0.446 71 P HA 0.223 nan 4.420 nan 0.000 0.271 71 P C 0.456 177.454 177.300 -0.503 0.000 1.226 71 P CA 0.133 62.867 63.100 -0.611 0.000 0.765 71 P CB 0.833 31.958 31.700 -0.958 0.000 0.835 72 R N 3.167 123.589 120.500 -0.129 0.000 2.105 72 R HA -0.178 4.162 4.340 -0.000 0.000 0.239 72 R C 1.868 178.196 176.300 0.047 0.000 1.135 72 R CA 1.449 57.617 56.100 0.113 0.000 0.967 72 R CB -0.193 30.222 30.300 0.192 0.000 0.861 72 R HN 0.611 nan 8.270 nan 0.000 0.442 73 E N 0.085 120.215 120.200 -0.117 0.000 2.219 73 E HA -0.239 4.111 4.350 -0.000 0.000 0.198 73 E C 1.465 178.024 176.600 -0.069 0.000 0.998 73 E CA 1.358 57.705 56.400 -0.089 0.000 0.818 73 E CB -0.581 29.037 29.700 -0.136 0.000 0.741 73 E HN 0.514 nan 8.360 nan 0.000 0.477 74 H N 0.179 119.096 119.070 -0.255 0.000 2.421 74 H HA -0.081 4.475 4.556 -0.000 0.000 0.298 74 H C 1.764 177.023 175.328 -0.115 0.000 1.087 74 H CA 1.190 57.028 56.048 -0.351 0.000 1.330 74 H CB -0.658 28.757 29.762 -0.578 0.000 1.388 74 H HN 0.271 nan 8.280 nan 0.000 0.526 75 Y N 0.624 121.141 120.300 0.362 0.000 2.165 75 Y HA -0.188 4.361 4.550 -0.000 0.000 0.286 75 Y C 2.807 178.852 175.900 0.242 0.000 1.155 75 Y CA 0.578 58.947 58.100 0.447 0.000 1.164 75 Y CB -0.945 37.788 38.460 0.454 0.000 0.978 75 Y HN 0.103 nan 8.280 nan 0.000 0.513 76 L N -1.396 120.006 121.223 0.298 0.000 2.021 76 L HA -0.336 4.004 4.340 -0.000 0.000 0.215 76 L C 2.422 179.336 176.870 0.072 0.000 1.074 76 L CA 2.129 57.069 54.840 0.166 0.000 0.760 76 L CB -0.718 41.408 42.059 0.112 0.000 0.889 76 L HN 0.319 nan 8.230 nan 0.000 0.433 77 Y N -0.619 119.585 120.300 -0.159 0.000 2.114 77 Y HA -0.296 4.254 4.550 -0.000 0.000 0.284 77 Y C 2.259 177.958 175.900 -0.335 0.000 1.143 77 Y CA 1.713 59.608 58.100 -0.342 0.000 1.135 77 Y CB -0.638 37.468 38.460 -0.591 0.000 0.980 77 Y HN 0.089 nan 8.280 nan 0.000 0.499 78 W N 0.119 121.378 121.300 -0.068 0.000 2.335 78 W HA -0.241 4.419 4.660 -0.000 0.000 0.311 78 W C 2.734 178.994 176.519 -0.431 0.000 1.213 78 W CA 1.102 58.156 57.345 -0.486 0.000 1.274 78 W CB -0.712 28.104 29.460 -1.073 0.000 1.148 78 W HN 0.167 nan 8.180 nan 0.000 0.498 79 A N 0.376 123.248 122.820 0.087 0.000 1.940 79 A HA -0.220 4.100 4.320 -0.000 0.000 0.219 79 A C 1.981 179.632 177.584 0.112 0.000 1.176 79 A CA 1.822 54.012 52.037 0.255 0.000 0.631 79 A CB -0.779 18.398 19.000 0.294 0.000 0.814 79 A HN 0.348 nan 8.150 nan 0.000 0.446 80 R N -0.769 119.709 120.500 -0.036 0.000 2.153 80 R HA -0.054 4.285 4.340 -0.000 0.000 0.218 80 R C 1.621 177.788 176.300 -0.222 0.000 1.072 80 R CA 1.026 57.060 56.100 -0.110 0.000 0.990 80 R CB -0.045 30.167 30.300 -0.147 0.000 0.889 80 R HN 0.494 nan 8.270 nan 0.000 0.452 81 E N -0.329 119.651 120.200 -0.367 0.000 2.076 81 E HA -0.079 4.271 4.350 -0.000 0.000 0.190 81 E C -0.112 176.132 176.600 -0.593 0.000 0.979 81 E CA 0.882 56.930 56.400 -0.586 0.000 0.807 81 E CB 0.206 29.428 29.700 -0.797 0.000 0.761 81 E HN 0.198 nan 8.360 nan 0.000 0.454 82 F N 0.617 120.614 119.950 0.078 0.000 2.449 82 F HA 0.277 4.804 4.527 -0.000 0.000 0.329 82 F C -1.793 174.133 175.800 0.210 0.000 1.245 82 F CA -2.279 55.833 58.000 0.186 0.000 1.193 82 F CB 1.379 40.587 39.000 0.346 0.000 1.425 82 F HN -0.101 nan 8.300 nan 0.000 0.544 83 P HA -0.200 nan 4.420 nan 0.000 0.216 83 P C 1.399 178.808 177.300 0.181 0.000 1.150 83 P CA 1.435 64.639 63.100 0.174 0.000 0.843 83 P CB 0.396 32.152 31.700 0.092 0.000 0.787 84 E N -0.403 119.907 120.200 0.184 0.000 2.160 84 E HA -0.175 4.175 4.350 -0.000 0.000 0.195 84 E C 1.522 178.200 176.600 0.130 0.000 0.991 84 E CA 1.044 57.527 56.400 0.139 0.000 0.810 84 E CB -0.332 29.445 29.700 0.128 0.000 0.742 84 E HN 0.435 nan 8.360 nan 0.000 0.466 85 Q N -1.253 118.661 119.800 0.190 0.000 2.175 85 Q HA 0.367 4.707 4.340 -0.000 0.000 0.225 85 Q C 1.371 177.454 176.000 0.138 0.000 0.837 85 Q CA 0.417 56.278 55.803 0.097 0.000 1.032 85 Q CB 0.864 29.599 28.738 -0.004 0.000 1.137 85 Q HN 0.142 nan 8.270 nan 0.000 0.483 86 A N 1.925 124.897 122.820 0.253 0.000 1.958 86 A HA -0.292 4.028 4.320 -0.000 0.000 0.221 86 A C 1.744 179.446 177.584 0.196 0.000 1.178 86 A CA 2.029 54.260 52.037 0.323 0.000 0.642 86 A CB -0.235 18.907 19.000 0.237 0.000 0.816 86 A HN 0.428 nan 8.150 nan 0.000 0.453 87 E N 0.347 120.590 120.200 0.072 0.000 2.204 87 E HA -0.114 4.236 4.350 -0.000 0.000 0.195 87 E C 1.749 178.312 176.600 -0.061 0.000 0.990 87 E CA 1.022 57.429 56.400 0.012 0.000 0.821 87 E CB -0.447 29.243 29.700 -0.017 0.000 0.750 87 E HN 0.676 nan 8.360 nan 0.000 0.477 88 L N -0.236 120.887 121.223 -0.166 0.000 2.046 88 L HA -0.080 4.260 4.340 -0.000 0.000 0.208 88 L C 0.578 177.281 176.870 -0.278 0.000 1.077 88 L CA 0.475 55.118 54.840 -0.328 0.000 0.747 88 L CB -0.281 41.453 42.059 -0.542 0.000 0.896 88 L HN 0.103 nan 8.230 nan 0.000 0.432 89 F N 1.556 121.590 119.950 0.140 0.000 2.677 89 F HA 0.192 4.718 4.527 -0.000 0.000 0.358 89 F C 0.249 175.900 175.800 -0.248 0.000 1.266 89 F CA -0.447 57.668 58.000 0.191 0.000 1.262 89 F CB -0.686 38.590 39.000 0.461 0.000 1.684 89 F HN -0.217 nan 8.300 nan 0.000 0.671 90 V N -1.046 118.582 119.914 -0.476 0.000 2.971 90 V HA 0.902 5.021 4.120 -0.000 0.000 0.309 90 V C -0.074 175.595 176.094 -0.708 0.000 1.130 90 V CA -1.795 60.114 62.300 -0.653 0.000 0.964 90 V CB 1.110 32.803 31.823 -0.218 0.000 1.029 90 V HN 0.420 nan 8.190 nan 0.000 0.427 91 A N 4.141 126.681 122.820 -0.468 0.000 2.540 91 A HA 0.635 4.955 4.320 -0.000 0.000 0.239 91 A C -1.822 175.549 177.584 -0.356 0.000 1.061 91 A CA -0.429 51.506 52.037 -0.170 0.000 0.758 91 A CB -0.228 18.783 19.000 0.018 0.000 0.991 91 A HN 0.923 nan 8.150 nan 0.000 0.502 92 P HA 0.376 nan 4.420 nan 0.000 0.205 92 P C 0.295 177.515 177.300 -0.133 0.000 1.856 92 P CA 0.058 62.907 63.100 -0.420 0.000 1.096 92 P CB 0.769 31.916 31.700 -0.921 0.000 1.829 93 A N 0.333 123.150 122.820 -0.004 0.000 2.125 93 A HA -0.088 4.232 4.320 -0.000 0.000 0.219 93 A C 1.176 178.652 177.584 -0.180 0.000 1.156 93 A CA 1.112 53.095 52.037 -0.089 0.000 0.671 93 A CB -1.125 17.855 19.000 -0.033 0.000 0.794 93 A HN 0.281 nan 8.150 nan 0.000 0.459 94 F N -1.196 118.776 119.950 0.038 0.000 2.727 94 F HA 0.354 4.881 4.527 -0.000 0.000 0.302 94 F C 1.760 177.426 175.800 -0.224 0.000 1.097 94 F CA 0.655 58.566 58.000 -0.148 0.000 1.330 94 F CB 0.377 39.035 39.000 -0.570 0.000 1.084 94 F HN 0.339 nan 8.300 nan 0.000 0.578 95 G N 0.602 109.360 108.800 -0.069 0.000 2.131 95 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.223 95 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.223 95 G C 0.169 175.044 174.900 -0.041 0.000 0.990 95 G CA 0.118 45.160 45.100 -0.097 0.000 0.671 95 G HN 0.366 nan 8.290 nan 0.000 0.521 96 E N 0.210 120.399 120.200 -0.018 0.000 2.392 96 E HA 0.244 4.594 4.350 -0.000 0.000 0.259 96 E C 0.745 177.363 176.600 0.031 0.000 1.108 96 E CA 0.346 56.750 56.400 0.006 0.000 0.916 96 E CB 0.400 30.127 29.700 0.044 0.000 0.989 96 E HN 0.373 nan 8.360 nan 0.000 0.432 97 N N 0.326 119.052 118.700 0.044 0.000 2.454 97 N HA 0.153 4.893 4.740 -0.000 0.000 0.177 97 N C -0.313 175.237 175.510 0.067 0.000 1.049 97 N CA 0.112 53.224 53.050 0.103 0.000 0.887 97 N CB 0.355 38.896 38.487 0.091 0.000 1.095 97 N HN 0.264 nan 8.380 nan 0.000 0.446 98 L N 0.430 121.575 121.223 -0.131 0.000 2.325 98 L HA 0.476 4.816 4.340 -0.000 0.000 0.281 98 L C -0.599 176.027 176.870 -0.407 0.000 1.004 98 L CA -0.626 53.986 54.840 -0.380 0.000 0.823 98 L CB 1.875 43.468 42.059 -0.776 0.000 1.236 98 L HN -0.081 nan 8.230 nan 0.000 0.415 99 S N 1.915 117.535 115.700 -0.133 0.000 2.473 99 S HA 0.846 5.316 4.470 -0.000 0.000 0.307 99 S C -0.253 174.353 174.600 0.010 0.000 1.094 99 S CA -0.276 57.937 58.200 0.021 0.000 1.070 99 S CB 1.216 64.567 63.200 0.252 0.000 1.019 99 S HN 0.767 nan 8.310 nan 0.000 0.480 100 T N 1.193 115.785 114.554 0.063 0.000 2.647 100 T HA 0.647 4.997 4.350 -0.000 0.000 0.295 100 T C -1.832 172.921 174.700 0.088 0.000 1.126 100 T CA -0.792 61.364 62.100 0.094 0.000 1.040 100 T CB 1.468 70.426 68.868 0.150 0.000 1.472 100 T HN 0.429 nan 8.240 nan 0.000 0.500 101 D N -1.295 119.170 120.400 0.108 0.000 2.857 101 D HA 0.600 5.240 4.640 -0.000 0.000 0.227 101 D C 0.811 177.202 176.300 0.151 0.000 1.192 101 D CA 0.617 54.671 54.000 0.089 0.000 0.857 101 D CB 1.789 42.644 40.800 0.092 0.000 1.645 101 D HN 1.260 nan 8.370 nan 0.000 0.482 102 G N 1.164 110.024 108.800 0.100 0.000 2.157 102 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.248 102 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.248 102 G C -0.140 174.789 174.900 0.047 0.000 0.979 102 G CA -0.120 45.084 45.100 0.173 0.000 0.650 102 G HN 0.382 nan 8.290 nan 0.000 0.529 103 L N 1.590 122.754 121.223 -0.099 0.000 2.406 103 L HA 0.653 4.993 4.340 -0.000 0.000 0.270 103 L C 0.402 177.236 176.870 -0.059 0.000 0.982 103 L CA -0.100 54.621 54.840 -0.199 0.000 0.843 103 L CB 2.059 43.918 42.059 -0.334 0.000 1.225 103 L HN 0.410 nan 8.230 nan 0.000 0.412 104 T N -2.326 112.161 114.554 -0.112 0.000 2.831 104 T HA 0.365 4.715 4.350 -0.000 0.000 0.287 104 T C 0.685 175.266 174.700 -0.198 0.000 1.070 104 T CA -0.692 61.374 62.100 -0.056 0.000 1.010 104 T CB 1.914 70.731 68.868 -0.084 0.000 1.264 104 T HN 0.393 nan 8.240 nan 0.000 0.532 105 E N 0.652 120.805 120.200 -0.078 0.000 2.209 105 E HA -0.082 4.267 4.350 -0.000 0.000 0.196 105 E C 2.176 178.599 176.600 -0.294 0.000 0.993 105 E CA 1.804 58.080 56.400 -0.207 0.000 0.819 105 E CB -0.307 29.363 29.700 -0.050 0.000 0.745 105 E HN 0.708 nan 8.360 nan 0.000 0.477 106 S N 0.668 116.236 115.700 -0.219 0.000 2.436 106 S HA -0.073 4.396 4.470 -0.000 0.000 0.228 106 S C 1.468 175.917 174.600 -0.251 0.000 1.014 106 S CA 0.881 58.950 58.200 -0.219 0.000 0.950 106 S CB -0.185 62.936 63.200 -0.131 0.000 0.784 106 S HN 0.377 nan 8.310 nan 0.000 0.504 107 N N 0.811 119.371 118.700 -0.234 0.000 2.197 107 N HA 0.113 4.853 4.740 -0.000 0.000 0.201 107 N C -0.238 175.167 175.510 -0.174 0.000 1.148 107 N CA -0.085 52.882 53.050 -0.138 0.000 0.883 107 N CB 0.041 38.501 38.487 -0.044 0.000 1.012 107 N HN 0.270 nan 8.380 nan 0.000 0.507 108 V N 1.890 121.549 119.914 -0.425 0.000 2.481 108 V HA 0.350 4.469 4.120 -0.000 0.000 0.286 108 V C -0.633 175.167 176.094 -0.491 0.000 1.042 108 V CA -0.546 61.464 62.300 -0.484 0.000 0.928 108 V CB 0.668 31.827 31.823 -1.107 0.000 0.986 108 V HN 0.032 nan 8.190 nan 0.000 0.462 112 D N 0.985 121.350 120.400 -0.058 0.000 2.488 112 D HA 0.212 4.852 4.640 -0.000 0.000 0.238 112 D C 0.319 176.563 176.300 -0.094 0.000 1.138 112 D CA 0.780 54.689 54.000 -0.152 0.000 0.873 112 D CB 1.230 41.884 40.800 -0.243 0.000 1.183 112 D HN 0.205 nan 8.370 nan 0.000 0.458 113 I N 2.940 123.388 120.570 -0.204 0.000 2.362 113 I HA 0.251 4.421 4.170 -0.000 0.000 0.289 113 I C -0.398 175.606 176.117 -0.188 0.000 0.994 113 I CA -0.648 60.612 61.300 -0.066 0.000 1.158 113 I CB 0.722 38.708 38.000 -0.024 0.000 1.315 113 I HN 0.064 nan 8.210 nan 0.000 0.451 114 F N 4.860 124.882 119.950 0.121 0.000 2.480 114 F HA 0.529 5.056 4.527 -0.000 0.000 0.329 114 F C 0.453 176.321 175.800 0.114 0.000 1.091 114 F CA -0.713 57.356 58.000 0.115 0.000 0.972 114 F CB 1.537 40.607 39.000 0.118 0.000 1.150 114 F HN 0.351 nan 8.300 nan 0.000 0.467 115 R N 2.206 122.892 120.500 0.311 0.000 2.312 115 R HA 0.289 4.628 4.340 -0.000 0.000 0.311 115 R C -1.798 174.707 176.300 0.341 0.000 1.004 115 R CA -0.483 55.766 56.100 0.249 0.000 0.902 115 R CB 0.736 31.137 30.300 0.170 0.000 1.073 115 R HN 0.727 nan 8.270 nan 0.000 0.457 116 W N 6.741 128.080 121.300 0.065 0.000 2.516 116 W HA 0.373 5.033 4.660 -0.000 0.000 0.293 116 W C 0.156 176.684 176.519 0.016 0.000 1.006 116 W CA -0.160 57.204 57.345 0.031 0.000 1.483 116 W CB 0.500 29.950 29.460 -0.017 0.000 1.316 116 W HN 0.966 nan 8.180 nan 0.000 0.411 117 G N 3.653 112.531 108.800 0.130 0.000 2.620 117 G HA2 -0.387 3.573 3.960 -0.000 0.000 0.315 117 G HA3 -0.387 3.573 3.960 -0.000 0.000 0.315 117 G C 0.917 175.795 174.900 -0.037 0.000 1.179 117 G CA 1.071 46.144 45.100 -0.045 0.000 0.971 117 G HN 0.454 nan 8.290 nan 0.000 0.544 118 E N 1.462 121.601 120.200 -0.102 0.000 2.276 118 E HA 0.421 4.771 4.350 -0.000 0.000 0.193 118 E C 1.664 178.245 176.600 -0.031 0.000 0.983 118 E CA 0.752 57.117 56.400 -0.058 0.000 0.861 118 E CB 0.068 29.722 29.700 -0.077 0.000 0.817 118 E HN 0.890 nan 8.360 nan 0.000 0.485 119 A N 1.349 124.141 122.820 -0.045 0.000 2.272 119 A HA 0.549 4.868 4.320 -0.000 0.000 0.275 119 A C -0.164 177.476 177.584 0.093 0.000 1.096 119 A CA -0.278 51.767 52.037 0.014 0.000 0.822 119 A CB 0.416 19.413 19.000 -0.004 0.000 1.088 119 A HN 0.136 nan 8.150 nan 0.000 0.495 120 L N 1.189 122.472 121.223 0.100 0.000 2.376 120 L HA 0.542 4.882 4.340 -0.000 0.000 0.275 120 L C -0.524 176.431 176.870 0.142 0.000 0.987 120 L CA -0.308 54.608 54.840 0.125 0.000 0.828 120 L CB 1.458 43.572 42.059 0.091 0.000 1.249 120 L HN 0.757 nan 8.230 nan 0.000 0.409 121 I N 0.384 121.064 120.570 0.183 0.000 2.740 121 I HA 0.669 4.839 4.170 -0.000 0.000 0.303 121 I C -1.065 175.242 176.117 0.316 0.000 1.044 121 I CA -0.697 60.721 61.300 0.196 0.000 1.064 121 I CB 2.194 40.204 38.000 0.017 0.000 1.249 121 I HN 0.657 nan 8.210 nan 0.000 0.433 122 Q N 3.554 123.579 119.800 0.376 0.000 2.285 122 Q HA 0.458 4.798 4.340 -0.000 0.000 0.269 122 Q C -1.539 174.680 176.000 0.366 0.000 1.030 122 Q CA -0.780 55.226 55.803 0.338 0.000 0.788 122 Q CB 2.686 31.523 28.738 0.166 0.000 1.266 122 Q HN 0.727 nan 8.270 nan 0.000 0.438 123 V N 3.108 123.189 119.914 0.277 0.000 2.694 123 V HA -0.015 4.104 4.120 -0.000 0.000 0.306 123 V C 1.060 177.129 176.094 -0.043 0.000 1.054 123 V CA 1.370 63.663 62.300 -0.012 0.000 1.161 123 V CB 0.984 32.704 31.823 -0.172 0.000 0.916 123 V HN 0.970 nan 8.190 nan 0.000 0.490 124 S N 2.400 118.044 115.700 -0.093 0.000 2.649 124 S HA 0.307 4.776 4.470 -0.000 0.000 0.246 124 S C 0.111 174.544 174.600 -0.277 0.000 1.057 124 S CA 0.157 58.289 58.200 -0.113 0.000 1.051 124 S CB 0.301 63.484 63.200 -0.028 0.000 1.018 124 S HN 1.031 nan 8.310 nan 0.000 0.569 125 Q N -1.159 118.417 119.800 -0.373 0.000 2.994 125 Q HA 0.463 4.802 4.340 -0.000 0.000 0.287 125 Q C -3.522 172.167 176.000 -0.518 0.000 0.916 125 Q CA -1.587 53.775 55.803 -0.735 0.000 0.806 125 Q CB -0.140 27.931 28.738 -1.113 0.000 1.711 125 Q HN 0.020 nan 8.270 nan 0.000 0.477 126 P HA 0.114 nan 4.420 nan 0.000 0.274 126 P C -1.059 176.252 177.300 0.019 0.000 1.237 126 P CA -0.454 62.530 63.100 -0.192 0.000 0.793 126 P CB 0.558 32.162 31.700 -0.161 0.000 0.977 127 R N 1.768 122.362 120.500 0.157 0.000 2.298 127 R HA 0.216 4.555 4.340 -0.000 0.000 0.310 127 R C -0.713 175.765 176.300 0.296 0.000 1.068 127 R CA 0.140 56.346 56.100 0.176 0.000 0.957 127 R CB -0.132 30.225 30.300 0.095 0.000 1.003 127 R HN 0.398 nan 8.270 nan 0.000 0.454 128 S N 7.093 122.980 115.700 0.311 0.000 2.439 128 S HA 0.264 4.734 4.470 -0.000 0.000 0.282 128 S C -2.225 172.349 174.600 -0.042 0.000 1.170 128 S CA -1.076 57.263 58.200 0.230 0.000 1.054 128 S CB 1.195 64.583 63.200 0.314 0.000 0.956 128 S HN 0.501 nan 8.310 nan 0.000 0.490 129 P HA 0.184 nan 4.420 nan 0.000 0.268 129 P C -0.511 176.654 177.300 -0.225 0.000 1.204 129 P CA -0.367 62.589 63.100 -0.240 0.000 0.768 129 P CB 0.186 31.675 31.700 -0.351 0.000 0.842 130 C N 3.580 122.766 119.300 -0.190 0.000 2.797 130 C HA 0.464 4.924 4.460 -0.000 0.000 0.306 130 C C 1.641 176.476 174.990 -0.258 0.000 1.207 130 C CA -0.757 58.156 59.018 -0.176 0.000 1.507 130 C CB -0.025 27.619 27.740 -0.160 0.000 2.028 130 C HN 0.809 nan 8.230 nan 0.000 0.475 131 Y N 2.201 122.368 120.300 -0.222 0.000 2.271 131 Y HA -0.170 4.380 4.550 -0.000 0.000 0.284 131 Y C 1.967 177.689 175.900 -0.296 0.000 1.189 131 Y CA 2.181 60.110 58.100 -0.284 0.000 1.229 131 Y CB -0.947 37.389 38.460 -0.206 0.000 0.973 131 Y HN 0.784 nan 8.280 nan 0.000 0.537 132 K N -0.021 119.779 120.400 -1.000 0.000 2.160 132 K HA -0.180 4.139 4.320 -0.000 0.000 0.206 132 K C 1.871 178.299 176.600 -0.285 0.000 1.047 132 K CA 1.504 57.455 56.287 -0.561 0.000 0.930 132 K CB -0.363 31.831 32.500 -0.511 0.000 0.720 132 K HN 0.265 nan 8.250 nan 0.000 0.450 133 L N 1.847 122.919 121.223 -0.252 0.000 2.042 133 L HA -0.212 4.128 4.340 -0.000 0.000 0.210 133 L C 1.626 178.476 176.870 -0.032 0.000 1.076 133 L CA 1.681 56.468 54.840 -0.088 0.000 0.749 133 L CB -0.925 41.100 42.059 -0.057 0.000 0.893 133 L HN 0.184 nan 8.230 nan 0.000 0.432 134 N N -1.502 117.073 118.700 -0.208 0.000 2.272 134 N HA -0.210 4.530 4.740 -0.000 0.000 0.185 134 N C 1.503 176.918 175.510 -0.159 0.000 1.014 134 N CA 1.169 54.080 53.050 -0.233 0.000 0.870 134 N CB -0.233 38.040 38.487 -0.358 0.000 0.975 134 N HN 0.404 nan 8.380 nan 0.000 0.433 135 Y N -1.152 119.166 120.300 0.030 0.000 2.510 135 Y HA 0.141 4.691 4.550 -0.000 0.000 0.273 135 Y C 2.241 178.100 175.900 -0.069 0.000 1.119 135 Y CA -0.006 58.093 58.100 -0.001 0.000 1.286 135 Y CB -0.493 37.976 38.460 0.015 0.000 1.061 135 Y HN 0.296 nan 8.280 nan 0.000 0.542 136 H N -0.881 118.127 119.070 -0.103 0.000 2.403 136 H HA -0.056 4.500 4.556 -0.000 0.000 0.298 136 H C 0.785 175.791 175.328 -0.537 0.000 1.059 136 H CA 1.522 57.357 56.048 -0.356 0.000 1.363 136 H CB 0.001 29.435 29.762 -0.547 0.000 1.410 136 H HN 0.321 nan 8.280 nan 0.000 0.528 137 F N 0.100 119.915 119.950 -0.224 0.000 2.749 137 F HA 0.106 4.633 4.527 -0.000 0.000 0.300 137 F C 0.726 176.357 175.800 -0.281 0.000 1.103 137 F CA 0.469 58.256 58.000 -0.356 0.000 1.342 137 F CB 0.347 39.098 39.000 -0.416 0.000 1.098 137 F HN 0.051 nan 8.300 nan 0.000 0.586 138 D N 1.049 121.430 120.400 -0.032 0.000 2.870 138 D HA -0.221 4.419 4.640 -0.000 0.000 0.228 138 D C -0.336 175.958 176.300 -0.010 0.000 1.147 138 D CA 0.444 54.441 54.000 -0.005 0.000 0.757 138 D CB -1.122 39.649 40.800 -0.048 0.000 1.091 138 D HN 0.237 nan 8.370 nan 0.000 0.429 139 I N 0.727 121.274 120.570 -0.039 0.000 2.339 139 I HA 0.145 4.315 4.170 -0.000 0.000 0.290 139 I C 1.768 177.866 176.117 -0.032 0.000 0.994 139 I CA -0.081 61.153 61.300 -0.110 0.000 1.191 139 I CB 1.543 39.320 38.000 -0.372 0.000 1.343 139 I HN 0.106 nan 8.210 nan 0.000 0.458 140 S N 3.460 119.193 115.700 0.056 0.000 2.402 140 S HA -0.193 4.277 4.470 -0.000 0.000 0.233 140 S C 0.843 175.544 174.600 0.169 0.000 1.030 140 S CA 1.469 59.755 58.200 0.143 0.000 1.003 140 S CB -0.234 63.085 63.200 0.197 0.000 0.813 140 S HN 0.795 nan 8.310 nan 0.000 0.477 141 D N -0.547 119.916 120.400 0.105 0.000 2.804 141 D HA 0.274 4.914 4.640 -0.000 0.000 0.308 141 D C 0.731 176.964 176.300 -0.112 0.000 1.371 141 D CA -0.586 53.425 54.000 0.019 0.000 0.823 141 D CB -0.434 40.543 40.800 0.294 0.000 1.126 141 D HN 0.335 nan 8.370 nan 0.000 0.467 142 I N 1.543 121.997 120.570 -0.194 0.000 2.179 142 I HA -0.166 4.004 4.170 -0.000 0.000 0.242 142 I C 2.315 178.272 176.117 -0.268 0.000 1.088 142 I CA 1.515 62.642 61.300 -0.287 0.000 1.357 142 I CB -0.175 37.573 38.000 -0.419 0.000 1.051 142 I HN 0.188 nan 8.210 nan 0.000 0.409 143 A N -0.584 122.051 122.820 -0.309 0.000 1.883 143 A HA -0.311 4.009 4.320 -0.000 0.000 0.217 143 A C 2.286 179.661 177.584 -0.347 0.000 1.186 143 A CA 2.079 53.916 52.037 -0.333 0.000 0.624 143 A CB -0.913 17.859 19.000 -0.380 0.000 0.822 143 A HN 0.526 nan 8.150 nan 0.000 0.444 144 Q N -0.709 118.835 119.800 -0.427 0.000 2.096 144 Q HA -0.087 4.252 4.340 -0.000 0.000 0.204 144 Q C 0.803 176.763 176.000 -0.067 0.000 0.982 144 Q CA 0.851 56.497 55.803 -0.261 0.000 0.850 144 Q CB -0.584 28.047 28.738 -0.179 0.000 0.901 144 Q HN 0.419 nan 8.270 nan 0.000 0.422 148 N N 0.866 119.641 118.700 0.125 0.000 2.061 148 N HA -0.144 4.595 4.740 -0.000 0.000 0.193 148 N C 1.742 177.336 175.510 0.138 0.000 1.030 148 N CA 2.601 55.763 53.050 0.187 0.000 0.856 148 N CB -0.431 38.113 38.487 0.094 0.000 1.023 148 N HN 0.606 nan 8.380 nan 0.000 0.424 149 T N -3.718 110.881 114.554 0.074 0.000 3.067 149 T HA 0.238 4.588 4.350 -0.000 0.000 0.261 149 T C 1.387 176.074 174.700 -0.021 0.000 1.110 149 T CA 0.924 62.990 62.100 -0.056 0.000 1.113 149 T CB 0.051 68.769 68.868 -0.250 0.000 0.917 149 T HN 0.341 nan 8.240 nan 0.000 0.499 150 G N 1.686 110.542 108.800 0.093 0.000 2.143 150 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.249 150 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.249 150 G C 0.061 174.934 174.900 -0.046 0.000 0.981 150 G CA 0.095 45.255 45.100 0.101 0.000 0.665 150 G HN 0.614 nan 8.290 nan 0.000 0.528 151 K N 0.801 121.090 120.400 -0.185 0.000 2.333 151 K HA 0.443 4.763 4.320 -0.000 0.000 0.241 151 K C 1.412 177.960 176.600 -0.086 0.000 1.193 151 K CA 0.256 56.267 56.287 -0.460 0.000 1.142 151 K CB 0.786 32.755 32.500 -0.885 0.000 1.731 151 K HN 0.556 nan 8.250 nan 0.000 0.344 152 V N -1.998 117.956 119.914 0.067 0.000 3.612 152 V HA 0.343 4.463 4.120 -0.000 0.000 0.268 152 V C 0.813 177.069 176.094 0.270 0.000 1.365 152 V CA 0.203 62.620 62.300 0.195 0.000 1.044 152 V CB -0.247 31.684 31.823 0.180 0.000 0.820 152 V HN 0.668 nan 8.190 nan 0.000 0.444 153 G N 0.724 109.623 108.800 0.165 0.000 2.725 153 G HA2 -0.117 3.842 3.960 -0.000 0.000 0.220 153 G HA3 -0.117 3.842 3.960 -0.000 0.000 0.220 153 G C -0.704 174.254 174.900 0.096 0.000 1.357 153 G CA 0.194 45.255 45.100 -0.066 0.000 0.866 153 G HN 1.805 nan 8.290 nan 0.000 0.548 154 W N -2.129 119.117 121.300 -0.090 0.000 3.042 154 W HA 0.814 5.474 4.660 -0.000 0.000 0.342 154 W C -0.895 175.502 176.519 -0.203 0.000 1.240 154 W CA -1.494 55.727 57.345 -0.206 0.000 1.166 154 W CB 0.826 30.076 29.460 -0.349 0.000 1.469 154 W HN 0.578 nan 8.180 nan 0.000 0.579 155 L N 1.260 122.466 121.223 -0.029 0.000 2.323 155 L HA 0.642 4.982 4.340 -0.000 0.000 0.265 155 L C -1.125 175.707 176.870 -0.063 0.000 1.012 155 L CA -1.343 53.474 54.840 -0.037 0.000 0.820 155 L CB 1.423 43.493 42.059 0.019 0.000 1.334 155 L HN 0.493 nan 8.230 nan 0.000 0.427 156 Y N -0.776 119.611 120.300 0.145 0.000 2.562 156 Y HA 0.566 5.116 4.550 -0.000 0.000 0.343 156 Y C 0.341 176.309 175.900 0.114 0.000 1.025 156 Y CA -0.832 57.363 58.100 0.158 0.000 1.082 156 Y CB 2.203 40.777 38.460 0.191 0.000 1.264 156 Y HN 0.560 nan 8.280 nan 0.000 0.478 157 S N 0.047 115.919 115.700 0.287 0.000 2.638 157 S HA 0.750 5.219 4.470 -0.000 0.000 0.298 157 S C -1.150 173.567 174.600 0.195 0.000 1.111 157 S CA -0.735 57.579 58.200 0.191 0.000 1.027 157 S CB 1.354 64.632 63.200 0.130 0.000 1.064 157 S HN 0.385 nan 8.310 nan 0.000 0.525 158 V N 3.684 123.684 119.914 0.143 0.000 2.364 158 V HA 0.243 4.363 4.120 -0.000 0.000 0.272 158 V C 0.718 176.872 176.094 0.099 0.000 1.036 158 V CA -0.646 61.728 62.300 0.123 0.000 0.880 158 V CB 0.693 32.576 31.823 0.100 0.000 0.991 158 V HN 0.869 nan 8.190 nan 0.000 0.460 159 I N 3.483 124.113 120.570 0.100 0.000 2.339 159 I HA 0.189 4.358 4.170 -0.000 0.000 0.245 159 I C 1.185 177.338 176.117 0.060 0.000 1.096 159 I CA 1.053 62.400 61.300 0.078 0.000 1.408 159 I CB -0.412 37.637 38.000 0.082 0.000 1.092 159 I HN 0.657 nan 8.210 nan 0.000 0.423 160 A N 2.281 125.137 122.820 0.060 0.000 2.385 160 A HA 0.673 4.992 4.320 -0.000 0.000 0.290 160 A C -2.669 174.934 177.584 0.031 0.000 1.094 160 A CA -1.111 50.950 52.037 0.040 0.000 0.729 160 A CB 0.949 19.969 19.000 0.034 0.000 1.194 160 A HN -0.090 nan 8.150 nan 0.000 0.442 161 P HA 0.620 nan 4.420 nan 0.000 0.277 161 P C 0.510 177.795 177.300 -0.025 0.000 1.240 161 P CA 0.151 63.251 63.100 -0.001 0.000 0.798 161 P CB 1.593 33.294 31.700 0.003 0.000 0.979 162 G N 0.313 109.077 108.800 -0.060 0.000 2.321 162 G HA2 0.220 4.180 3.960 -0.000 0.000 0.296 162 G HA3 0.220 4.180 3.960 -0.000 0.000 0.296 162 G C -1.611 173.203 174.900 -0.142 0.000 1.287 162 G CA -0.817 44.233 45.100 -0.082 0.000 0.846 162 G HN 0.326 nan 8.290 nan 0.000 0.508 163 K N 0.011 120.322 120.400 -0.147 0.000 2.322 163 K HA 0.516 4.835 4.320 -0.000 0.000 0.283 163 K C 0.428 176.836 176.600 -0.320 0.000 1.042 163 K CA -0.190 55.980 56.287 -0.195 0.000 0.958 163 K CB 1.266 33.684 32.500 -0.137 0.000 0.984 163 K HN 0.744 nan 8.250 nan 0.000 0.473 164 V N -0.867 118.762 119.914 -0.476 0.000 3.164 164 V HA 0.837 4.957 4.120 -0.000 0.000 0.313 164 V C -0.609 175.139 176.094 -0.576 0.000 1.188 164 V CA -0.714 61.068 62.300 -0.865 0.000 1.058 164 V CB 1.838 32.578 31.823 -1.806 0.000 1.110 164 V HN 0.870 nan 8.190 nan 0.000 0.453 165 S N -0.609 114.799 115.700 -0.488 0.000 2.595 165 S HA 0.720 5.189 4.470 -0.000 0.000 0.270 165 S C 0.413 175.128 174.600 0.193 0.000 1.145 165 S CA -0.007 58.138 58.200 -0.093 0.000 0.825 165 S CB 1.003 64.162 63.200 -0.068 0.000 1.107 165 S HN 2.313 nan 8.310 nan 0.000 0.461 166 A N 0.417 123.321 122.820 0.140 0.000 2.168 166 A HA 0.123 4.443 4.320 -0.000 0.000 0.215 166 A C 1.128 178.787 177.584 0.124 0.000 1.152 166 A CA 1.350 53.475 52.037 0.147 0.000 0.716 166 A CB -0.639 18.390 19.000 0.049 0.000 0.794 166 A HN 0.778 nan 8.150 nan 0.000 0.465 167 D N -0.345 120.119 120.400 0.106 0.000 2.349 167 D HA 0.280 4.920 4.640 -0.000 0.000 0.214 167 D C 0.491 176.863 176.300 0.120 0.000 1.063 167 D CA 0.642 54.694 54.000 0.087 0.000 0.847 167 D CB 0.327 41.155 40.800 0.047 0.000 0.933 167 D HN 0.365 nan 8.370 nan 0.000 0.513 168 A N 2.609 125.549 122.820 0.200 0.000 2.260 168 A HA 0.502 4.822 4.320 -0.000 0.000 0.314 168 A C -2.433 175.366 177.584 0.357 0.000 1.257 168 A CA -1.274 50.913 52.037 0.249 0.000 0.871 168 A CB 1.147 20.276 19.000 0.214 0.000 1.166 168 A HN -0.146 nan 8.150 nan 0.000 0.522 169 P HA 0.322 nan 4.420 nan 0.000 0.277 169 P C -0.576 176.805 177.300 0.135 0.000 1.240 169 P CA -0.277 62.906 63.100 0.138 0.000 0.798 169 P CB 0.824 32.589 31.700 0.108 0.000 0.979 170 L N 1.847 123.074 121.223 0.006 0.000 2.426 170 L HA 0.234 4.574 4.340 -0.000 0.000 0.271 170 L C 0.827 177.876 176.870 0.297 0.000 1.169 170 L CA 0.239 55.101 54.840 0.036 0.000 0.836 170 L CB -0.206 41.727 42.059 -0.211 0.000 1.112 170 L HN 0.359 nan 8.230 nan 0.000 0.465 171 E N 3.250 123.685 120.200 0.392 0.000 2.244 171 E HA 0.335 4.685 4.350 -0.000 0.000 0.260 171 E C -1.158 175.681 176.600 0.398 0.000 0.884 171 E CA -0.906 55.714 56.400 0.368 0.000 0.777 171 E CB 2.378 32.207 29.700 0.214 0.000 1.197 171 E HN 0.272 nan 8.360 nan 0.000 0.416 172 L N 3.893 125.327 121.223 0.352 0.000 2.455 172 L HA 0.095 4.435 4.340 -0.000 0.000 0.272 172 L C 0.218 177.046 176.870 -0.070 0.000 1.174 172 L CA 0.588 55.364 54.840 -0.106 0.000 0.869 172 L CB 1.324 43.337 42.059 -0.077 0.000 1.130 172 L HN 0.627 nan 8.230 nan 0.000 0.474 173 V N 2.601 122.432 119.914 -0.138 0.000 3.408 173 V HA 0.450 4.569 4.120 -0.000 0.000 0.263 173 V C 0.324 176.358 176.094 -0.101 0.000 1.503 173 V CA 0.735 62.993 62.300 -0.070 0.000 1.046 173 V CB 0.683 32.497 31.823 -0.015 0.000 0.851 173 V HN 0.792 nan 8.190 nan 0.000 0.435 174 S N 1.013 116.616 115.700 -0.162 0.000 2.614 174 S HA 0.607 5.077 4.470 -0.000 0.000 0.275 174 S C -0.883 173.603 174.600 -0.191 0.000 1.161 174 S CA -0.563 57.552 58.200 -0.143 0.000 0.969 174 S CB 1.907 65.049 63.200 -0.096 0.000 1.059 174 S HN 0.527 nan 8.310 nan 0.000 0.482 175 R N 2.188 122.580 120.500 -0.180 0.000 2.320 175 R HA 0.565 4.905 4.340 -0.000 0.000 0.319 175 R C -0.088 176.106 176.300 -0.177 0.000 0.969 175 R CA -0.464 55.506 56.100 -0.217 0.000 0.857 175 R CB 0.466 30.595 30.300 -0.285 0.000 1.160 175 R HN 0.504 nan 8.270 nan 0.000 0.491 176 V N 0.723 120.553 119.914 -0.139 0.000 3.070 176 V HA 0.394 4.514 4.120 -0.000 0.000 0.345 176 V C -0.279 175.766 176.094 -0.081 0.000 1.403 176 V CA 0.171 62.411 62.300 -0.100 0.000 1.155 176 V CB 0.080 31.860 31.823 -0.071 0.000 1.140 176 V HN 0.548 nan 8.190 nan 0.000 0.505 177 S N 0.368 116.012 115.700 -0.094 0.000 2.625 177 S HA 0.570 5.040 4.470 -0.000 0.000 0.271 177 S C -0.552 174.035 174.600 -0.022 0.000 1.161 177 S CA 0.285 58.461 58.200 -0.039 0.000 0.820 177 S CB 2.244 65.442 63.200 -0.004 0.000 1.137 177 S HN 0.532 nan 8.310 nan 0.000 0.470 178 D N 0.975 121.403 120.400 0.047 0.000 2.501 178 D HA 0.168 4.808 4.640 -0.000 0.000 0.224 178 D C 0.267 176.696 176.300 0.215 0.000 1.202 178 D CA -0.071 54.002 54.000 0.122 0.000 0.829 178 D CB 0.356 41.178 40.800 0.036 0.000 1.023 178 D HN 0.554 nan 8.370 nan 0.000 0.499 179 V N 0.868 120.879 119.914 0.160 0.000 2.417 179 V HA 0.683 4.802 4.120 -0.000 0.000 0.291 179 V C 0.152 176.150 176.094 -0.160 0.000 1.024 179 V CA -0.040 62.259 62.300 -0.002 0.000 0.861 179 V CB 1.111 32.910 31.823 -0.040 0.000 0.985 179 V HN 0.267 nan 8.190 nan 0.000 0.436 180 T N 3.047 117.338 114.554 -0.439 0.000 2.847 180 T HA 0.368 4.718 4.350 -0.000 0.000 0.279 180 T C 1.197 175.631 174.700 -0.443 0.000 0.984 180 T CA 0.131 61.792 62.100 -0.732 0.000 0.988 180 T CB 1.419 69.814 68.868 -0.788 0.000 1.040 180 T HN 0.601 nan 8.240 nan 0.000 0.528 181 V N 1.165 120.795 119.914 -0.473 0.000 2.392 181 V HA -0.195 3.924 4.120 -0.000 0.000 0.249 181 V C 3.020 178.967 176.094 -0.245 0.000 1.059 181 V CA 2.309 64.394 62.300 -0.358 0.000 1.051 181 V CB -1.117 30.468 31.823 -0.398 0.000 0.658 181 V HN 1.016 nan 8.190 nan 0.000 0.455 182 Q N 0.002 119.661 119.800 -0.234 0.000 2.124 182 Q HA -0.260 4.080 4.340 -0.000 0.000 0.202 182 Q C 2.168 178.090 176.000 -0.130 0.000 0.977 182 Q CA 2.099 57.815 55.803 -0.145 0.000 0.850 182 Q CB -0.061 28.593 28.738 -0.140 0.000 0.901 182 Q HN 0.760 nan 8.270 nan 0.000 0.429 183 E N 0.001 120.101 120.200 -0.167 0.000 2.107 183 E HA -0.133 4.217 4.350 -0.000 0.000 0.191 183 E C 1.926 178.455 176.600 -0.119 0.000 0.982 183 E CA 0.877 57.205 56.400 -0.121 0.000 0.809 183 E CB -0.113 29.515 29.700 -0.120 0.000 0.756 183 E HN 0.473 nan 8.360 nan 0.000 0.459 184 A N 1.528 124.256 122.820 -0.153 0.000 1.898 184 A HA -0.045 4.275 4.320 -0.000 0.000 0.216 184 A C 2.391 179.874 177.584 -0.169 0.000 1.181 184 A CA 1.505 53.469 52.037 -0.122 0.000 0.620 184 A CB -0.592 18.301 19.000 -0.178 0.000 0.819 184 A HN 0.278 nan 8.150 nan 0.000 0.442 185 A N -0.134 122.539 122.820 -0.244 0.000 1.933 185 A HA 0.187 4.506 4.320 -0.000 0.000 0.218 185 A C 2.466 179.808 177.584 -0.404 0.000 1.175 185 A CA 1.976 53.782 52.037 -0.385 0.000 0.628 185 A CB -0.896 18.070 19.000 -0.057 0.000 0.814 185 A HN 0.994 nan 8.150 nan 0.000 0.444 186 A N -0.170 122.505 122.820 -0.242 0.000 1.930 186 A HA -0.006 4.314 4.320 -0.000 0.000 0.217 186 A C 2.091 179.613 177.584 -0.102 0.000 1.175 186 A CA 1.355 53.289 52.037 -0.172 0.000 0.627 186 A CB -0.533 18.509 19.000 0.069 0.000 0.815 186 A HN 0.482 nan 8.150 nan 0.000 0.443 187 I N -0.404 120.103 120.570 -0.105 0.000 2.315 187 I HA -0.258 3.912 4.170 -0.000 0.000 0.248 187 I C 2.891 178.968 176.117 -0.067 0.000 1.117 187 I CA 1.049 62.322 61.300 -0.045 0.000 1.404 187 I CB -0.241 37.749 38.000 -0.016 0.000 1.071 187 I HN 0.377 nan 8.210 nan 0.000 0.419 188 A N 0.042 122.668 122.820 -0.323 0.000 1.898 188 A HA -0.134 4.186 4.320 -0.000 0.000 0.214 188 A C 1.827 179.219 177.584 -0.320 0.000 1.183 188 A CA 0.988 52.688 52.037 -0.561 0.000 0.622 188 A CB -0.409 17.799 19.000 -1.318 0.000 0.824 188 A HN 0.548 nan 8.150 nan 0.000 0.444 189 W N -1.013 120.230 121.300 -0.096 0.000 2.940 189 W HA 0.303 4.963 4.660 -0.000 0.000 0.297 189 W C 0.583 177.188 176.519 0.142 0.000 1.149 189 W CA -0.363 56.945 57.345 -0.062 0.000 1.564 189 W CB -0.656 28.611 29.460 -0.322 0.000 1.010 189 W HN 0.399 nan 8.180 nan 0.000 0.578 193 F N 1.493 121.501 119.950 0.098 0.000 2.635 193 F HA 0.238 4.765 4.527 -0.000 0.000 0.379 193 F C 0.430 176.190 175.800 -0.066 0.000 1.094 193 F CA 1.519 59.586 58.000 0.112 0.000 1.300 193 F CB 0.198 39.271 39.000 0.122 0.000 1.035 193 F HN 0.403 nan 8.300 nan 0.000 0.581 194 D N 4.050 123.960 120.400 -0.817 0.000 2.333 194 D HA 0.094 4.734 4.640 -0.000 0.000 0.225 194 D C 0.098 175.852 176.300 -0.912 0.000 1.345 194 D CA -0.402 53.251 54.000 -0.578 0.000 0.971 194 D CB 0.611 41.156 40.800 -0.425 0.000 1.451 194 D HN 0.536 nan 8.370 nan 0.000 0.561 195 D N 2.119 122.334 120.400 -0.307 0.000 2.106 195 D HA -0.211 4.429 4.640 -0.000 0.000 0.191 195 D C 1.150 177.390 176.300 -0.100 0.000 0.997 195 D CA 1.501 55.455 54.000 -0.078 0.000 0.834 195 D CB 0.370 41.278 40.800 0.180 0.000 0.956 195 D HN 0.426 nan 8.370 nan 0.000 0.448 196 D N -0.438 119.903 120.400 -0.099 0.000 2.182 196 D HA -0.155 4.485 4.640 -0.000 0.000 0.201 196 D C 1.962 178.229 176.300 -0.056 0.000 0.986 196 D CA 0.751 54.723 54.000 -0.047 0.000 0.847 196 D CB -0.269 40.498 40.800 -0.055 0.000 0.942 196 D HN 0.275 nan 8.370 nan 0.000 0.467 197 Q N -0.575 119.095 119.800 -0.217 0.000 2.172 197 Q HA -0.109 4.231 4.340 -0.000 0.000 0.200 197 Q C 1.639 177.573 176.000 -0.111 0.000 0.964 197 Q CA 0.950 56.634 55.803 -0.198 0.000 0.855 197 Q CB -0.182 28.385 28.738 -0.285 0.000 0.918 197 Q HN 0.346 nan 8.270 nan 0.000 0.444 198 Y N -1.397 118.854 120.300 -0.081 0.000 2.242 198 Y HA -0.120 4.430 4.550 -0.000 0.000 0.291 198 Y C 2.279 178.172 175.900 -0.011 0.000 1.137 198 Y CA 1.387 59.438 58.100 -0.082 0.000 1.181 198 Y CB -1.154 37.220 38.460 -0.142 0.000 0.989 198 Y HN 0.406 nan 8.280 nan 0.000 0.527 199 H N 0.640 119.758 119.070 0.079 0.000 2.387 199 H HA -0.129 4.427 4.556 -0.000 0.000 0.299 199 H C 2.558 177.905 175.328 0.032 0.000 1.090 199 H CA 2.085 58.163 56.048 0.051 0.000 1.332 199 H CB 0.013 29.793 29.762 0.031 0.000 1.386 199 H HN 0.201 nan 8.280 nan 0.000 0.516 200 R N -0.123 120.416 120.500 0.065 0.000 2.092 200 R HA -0.096 4.243 4.340 -0.000 0.000 0.231 200 R C 2.067 178.347 176.300 -0.034 0.000 1.119 200 R CA 1.358 57.461 56.100 0.006 0.000 0.970 200 R CB -0.310 30.016 30.300 0.043 0.000 0.864 200 R HN 0.424 nan 8.270 nan 0.000 0.440 201 L N 1.283 122.509 121.223 0.005 0.000 2.056 201 L HA -0.056 4.284 4.340 -0.000 0.000 0.207 201 L C 1.991 178.857 176.870 -0.007 0.000 1.078 201 L CA 1.555 56.405 54.840 0.017 0.000 0.749 201 L CB -0.364 41.739 42.059 0.073 0.000 0.901 201 L HN 0.249 nan 8.230 nan 0.000 0.433 202 L N -1.200 120.003 121.223 -0.034 0.000 2.353 202 L HA -0.159 4.181 4.340 -0.000 0.000 0.220 202 L C 2.198 179.010 176.870 -0.098 0.000 1.133 202 L CA 0.896 55.703 54.840 -0.056 0.000 0.798 202 L CB -0.412 41.602 42.059 -0.075 0.000 0.922 202 L HN 0.226 nan 8.230 nan 0.000 0.445 203 S N -0.664 114.952 115.700 -0.140 0.000 2.501 203 S HA 0.192 4.662 4.470 -0.000 0.000 0.220 203 S C 1.058 175.618 174.600 -0.066 0.000 0.997 203 S CA 0.131 58.255 58.200 -0.127 0.000 0.919 203 S CB 0.026 63.127 63.200 -0.165 0.000 0.778 203 S HN 0.358 nan 8.310 nan 0.000 0.523 204 A N 2.090 124.880 122.820 -0.050 0.000 2.522 204 A HA 0.594 4.914 4.320 -0.000 0.000 0.256 204 A C 0.636 178.198 177.584 -0.036 0.000 1.086 204 A CA -0.195 51.819 52.037 -0.039 0.000 0.763 204 A CB -0.259 18.715 19.000 -0.043 0.000 1.024 204 A HN 0.463 nan 8.150 nan 0.000 0.502 205 A N 2.318 125.118 122.820 -0.033 0.000 2.520 205 A HA 0.468 4.787 4.320 -0.000 0.000 0.235 205 A C 1.751 179.319 177.584 -0.026 0.000 1.065 205 A CA 0.766 52.787 52.037 -0.026 0.000 0.764 205 A CB -0.485 18.499 19.000 -0.027 0.000 1.002 205 A HN 2.743 nan 8.150 nan 0.000 0.502 206 G N -0.195 108.598 108.800 -0.012 0.000 2.184 206 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.264 206 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.264 206 G C 0.281 175.170 174.900 -0.018 0.000 0.975 206 G CA 0.467 45.564 45.100 -0.005 0.000 0.642 206 G HN 1.671 nan 8.290 nan 0.000 0.536 207 L N 2.688 123.895 121.223 -0.025 0.000 2.578 207 L HA 0.479 4.819 4.340 -0.000 0.000 0.279 207 L C 1.319 178.196 176.870 0.012 0.000 1.227 207 L CA 0.493 55.317 54.840 -0.027 0.000 0.900 207 L CB 0.382 42.445 42.059 0.007 0.000 1.144 207 L HN 0.848 nan 8.230 nan 0.000 0.496 208 S N 4.079 119.779 115.700 0.001 0.000 2.568 208 S HA 0.079 4.549 4.470 -0.000 0.000 0.282 208 S C 1.127 175.803 174.600 0.127 0.000 1.338 208 S CA -0.069 58.169 58.200 0.062 0.000 1.045 208 S CB 0.518 63.750 63.200 0.054 0.000 0.873 208 S HN 0.770 nan 8.310 nan 0.000 0.516 209 K N 1.610 122.073 120.400 0.105 0.000 2.044 209 K HA -0.154 4.166 4.320 -0.000 0.000 0.210 209 K C 2.598 179.272 176.600 0.124 0.000 1.049 209 K CA 1.899 58.243 56.287 0.096 0.000 0.927 209 K CB -0.530 32.012 32.500 0.070 0.000 0.713 209 K HN 0.892 nan 8.250 nan 0.000 0.443 210 S N -0.258 115.543 115.700 0.168 0.000 2.402 210 S HA -0.149 4.321 4.470 -0.000 0.000 0.229 210 S C 1.730 176.424 174.600 0.157 0.000 1.021 210 S CA 0.504 58.797 58.200 0.155 0.000 0.974 210 S CB -0.479 62.824 63.200 0.170 0.000 0.800 210 S HN 0.362 nan 8.310 nan 0.000 0.484 211 W N 2.647 123.944 121.300 -0.005 0.000 2.388 211 W HA 0.069 4.729 4.660 -0.000 0.000 0.294 211 W C 2.800 179.292 176.519 -0.047 0.000 1.212 211 W CA 1.348 58.670 57.345 -0.038 0.000 1.271 211 W CB -1.170 28.256 29.460 -0.057 0.000 1.126 211 W HN 0.284 nan 8.180 nan 0.000 0.535 212 T N -0.190 114.466 114.554 0.170 0.000 2.684 212 T HA -0.256 4.094 4.350 -0.000 0.000 0.267 212 T C 1.919 176.632 174.700 0.022 0.000 1.036 212 T CA 1.615 63.760 62.100 0.075 0.000 1.148 212 T CB -0.359 68.545 68.868 0.060 0.000 0.863 212 T HN 0.115 nan 8.240 nan 0.000 0.436 213 R N 0.881 121.394 120.500 0.022 0.000 2.083 213 R HA -0.077 4.262 4.340 -0.000 0.000 0.237 213 R C 0.905 177.173 176.300 -0.052 0.000 1.137 213 R CA 1.176 57.274 56.100 -0.004 0.000 0.951 213 R CB -0.692 29.616 30.300 0.014 0.000 0.851 213 R HN 0.349 nan 8.270 nan 0.000 0.434 217 K N 1.013 121.387 120.400 -0.043 0.000 2.025 217 K HA 0.062 4.382 4.320 -0.000 0.000 0.207 217 K C 1.789 178.384 176.600 -0.008 0.000 1.049 217 K CA 1.574 57.848 56.287 -0.022 0.000 0.933 217 K CB -0.188 32.295 32.500 -0.029 0.000 0.714 217 K HN 0.291 nan 8.250 nan 0.000 0.438 218 R N 0.656 121.107 120.500 -0.082 0.000 2.091 218 R HA -0.093 4.247 4.340 -0.000 0.000 0.238 218 R C 2.477 178.903 176.300 0.209 0.000 1.136 218 R CA 1.435 57.521 56.100 -0.024 0.000 0.959 218 R CB -0.309 29.726 30.300 -0.443 0.000 0.856 218 R HN 0.214 nan 8.270 nan 0.000 0.437 219 R N 0.599 121.185 120.500 0.143 0.000 2.073 219 R HA -0.091 4.249 4.340 -0.000 0.000 0.234 219 R C 2.386 178.807 176.300 0.202 0.000 1.134 219 R CA 1.281 57.543 56.100 0.270 0.000 0.952 219 R CB -0.434 29.983 30.300 0.195 0.000 0.850 219 R HN 0.223 nan 8.270 nan 0.000 0.433 220 L N 0.453 121.745 121.223 0.115 0.000 2.109 220 L HA -0.102 4.238 4.340 -0.000 0.000 0.207 220 L C 2.740 179.646 176.870 0.059 0.000 1.086 220 L CA 1.313 56.198 54.840 0.076 0.000 0.760 220 L CB -0.398 41.690 42.059 0.048 0.000 0.910 220 L HN 0.277 nan 8.230 nan 0.000 0.437 221 S N -0.525 115.213 115.700 0.064 0.000 2.425 221 S HA 0.042 4.511 4.470 -0.000 0.000 0.225 221 S C 1.646 176.245 174.600 -0.001 0.000 1.024 221 S CA 0.741 58.960 58.200 0.032 0.000 0.951 221 S CB 0.229 63.447 63.200 0.031 0.000 0.796 221 S HN 0.519 nan 8.310 nan 0.000 0.498 222 G N 0.591 109.403 108.800 0.020 0.000 2.141 222 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.242 222 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.242 222 G C -0.124 174.567 174.900 -0.347 0.000 0.982 222 G CA 0.337 45.268 45.100 -0.281 0.000 0.662 222 G HN 0.705 nan 8.290 nan 0.000 0.527 223 K N -0.892 119.552 120.400 0.074 0.000 2.480 223 K HA 0.714 5.034 4.320 -0.000 0.000 0.258 223 K C -0.321 176.416 176.600 0.227 0.000 0.990 223 K CA -1.066 55.296 56.287 0.125 0.000 0.857 223 K CB 1.968 34.479 32.500 0.018 0.000 1.384 223 K HN 0.090 nan 8.250 nan 0.000 0.446 224 I N 3.004 123.673 120.570 0.165 0.000 2.342 224 I HA 0.068 4.238 4.170 -0.000 0.000 0.291 224 I C 0.822 176.898 176.117 -0.069 0.000 1.010 224 I CA -0.520 60.807 61.300 0.045 0.000 1.308 224 I CB 0.881 38.908 38.000 0.045 0.000 1.400 224 I HN 0.631 nan 8.210 nan 0.000 0.488 225 E N 5.405 125.562 120.200 -0.072 0.000 2.410 225 E HA -0.007 4.343 4.350 -0.000 0.000 0.255 225 E C -0.824 175.655 176.600 -0.202 0.000 1.194 225 E CA -0.453 55.904 56.400 -0.071 0.000 0.955 225 E CB 0.608 30.305 29.700 -0.005 0.000 0.988 225 E HN 0.581 nan 8.360 nan 0.000 0.461 226 D N -0.610 119.716 120.400 -0.125 0.000 2.345 226 D HA 0.103 4.743 4.640 -0.000 0.000 0.247 226 D C -0.334 175.971 176.300 0.009 0.000 1.108 226 D CA -0.336 53.576 54.000 -0.148 0.000 0.894 226 D CB 0.244 41.023 40.800 -0.035 0.000 1.203 226 D HN 0.310 nan 8.370 nan 0.000 0.430 227 F N 1.110 121.108 119.950 0.080 0.000 2.724 227 F HA 0.152 4.679 4.527 -0.000 0.000 0.306 227 F C 2.362 178.211 175.800 0.082 0.000 1.100 227 F CA -0.356 57.684 58.000 0.066 0.000 1.255 227 F CB -0.798 38.231 39.000 0.048 0.000 1.072 227 F HN 0.303 nan 8.300 nan 0.000 0.589 228 S N 0.893 116.757 115.700 0.275 0.000 2.380 228 S HA -0.317 4.153 4.470 -0.000 0.000 0.229 228 S C 2.170 176.919 174.600 0.247 0.000 1.050 228 S CA 1.941 60.318 58.200 0.295 0.000 1.100 228 S CB -0.377 62.929 63.200 0.177 0.000 0.984 228 S HN 0.227 nan 8.310 nan 0.000 0.434 229 R N 1.039 121.628 120.500 0.149 0.000 2.073 229 R HA 0.010 4.350 4.340 -0.000 0.000 0.234 229 R C 2.509 178.858 176.300 0.082 0.000 1.134 229 R CA 1.656 57.805 56.100 0.082 0.000 0.952 229 R CB -0.371 29.960 30.300 0.053 0.000 0.850 229 R HN 0.494 nan 8.270 nan 0.000 0.433 230 R N 0.114 120.691 120.500 0.127 0.000 2.092 230 R HA -0.069 4.271 4.340 -0.000 0.000 0.231 230 R C 1.781 178.135 176.300 0.089 0.000 1.119 230 R CA 1.367 57.555 56.100 0.147 0.000 0.970 230 R CB -0.204 30.153 30.300 0.094 0.000 0.864 230 R HN 0.238 nan 8.270 nan 0.000 0.440 231 L N -1.223 119.974 121.223 -0.043 0.000 2.131 231 L HA -0.021 4.319 4.340 -0.000 0.000 0.206 231 L C 1.276 177.869 176.870 -0.461 0.000 1.087 231 L CA 0.992 55.617 54.840 -0.358 0.000 0.767 231 L CB -0.123 41.609 42.059 -0.545 0.000 0.917 231 L HN 0.287 nan 8.230 nan 0.000 0.441 232 W N -1.114 120.204 121.300 0.029 0.000 2.870 232 W HA 0.400 5.059 4.660 -0.000 0.000 0.358 232 W C 1.611 178.037 176.519 -0.154 0.000 1.043 232 W CA 0.316 57.648 57.345 -0.022 0.000 1.692 232 W CB 0.008 29.460 29.460 -0.014 0.000 1.100 232 W HN 0.178 nan 8.180 nan 0.000 0.557 233 G N 1.899 110.583 108.800 -0.193 0.000 2.660 233 G HA2 -0.455 3.505 3.960 -0.000 0.000 0.321 233 G HA3 -0.455 3.505 3.960 -0.000 0.000 0.321 233 G C 0.847 175.587 174.900 -0.267 0.000 1.246 233 G CA 1.503 46.158 45.100 -0.742 0.000 1.000 233 G HN 0.387 nan 8.290 nan 0.000 0.550 234 K N 1.155 121.428 120.400 -0.212 0.000 2.715 234 K HA 0.678 4.998 4.320 -0.000 0.000 0.248 234 K C 0.551 177.165 176.600 0.023 0.000 1.276 234 K CA 2.176 58.432 56.287 -0.051 0.000 1.209 234 K CB -1.170 31.324 32.500 -0.011 0.000 1.509 234 K HN 2.263 nan 8.250 nan 0.000 0.261 235 E N 0.000 120.219 120.200 0.032 0.000 2.725 235 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 235 E CA 0.000 56.413 56.400 0.022 0.000 0.976 235 E CB 0.000 29.736 29.700 0.059 0.000 0.812 235 E HN 0.000 nan 8.360 nan 0.000 0.440