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 3e47_1_K DATA FIRST_RESID 1 DATA SEQUENCE TTTLAFRFQK GIIVAVDSRA TAGNWVASQT VKKVIEINPF LLGTMAGGAA DATA SEQUENCE DCQFWETWLG SQCRLHELRE KERISVAAAS KILSNLVYQY KGAGLSMGTM DATA SEQUENCE ICGYTEGPTI YYVDSDGTRL KGDIFCVGSG QTFAYGVLDS NYKWDLSVED DATA SEQUENCE ALYLGKRSIL AAAHRDAYSG GSVNLYHVTE DXGWIYHGNH DVGELFWKVK DATA SEQUENCE EEEGSFNNVI G 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.749 174.700 0.081 0.000 1.109 1 T CA 0.000 62.146 62.100 0.076 0.000 1.349 1 T CB 0.000 68.899 68.868 0.052 0.000 0.612 2 T N 2.945 117.538 114.554 0.065 0.000 2.937 2 T HA 0.766 5.116 4.350 0.000 0.000 0.297 2 T C -0.526 174.199 174.700 0.042 0.000 0.991 2 T CA -0.787 61.349 62.100 0.060 0.000 0.990 2 T CB 1.522 70.436 68.868 0.076 0.000 0.991 2 T HN 0.848 nan 8.240 nan 0.000 0.440 3 T N 2.158 116.730 114.554 0.029 0.000 2.912 3 T HA 0.819 5.169 4.350 0.000 0.000 0.299 3 T C -0.941 173.771 174.700 0.020 0.000 1.052 3 T CA -1.012 61.106 62.100 0.031 0.000 0.996 3 T CB 1.507 70.396 68.868 0.035 0.000 1.070 3 T HN 0.533 nan 8.240 nan 0.000 0.465 4 L N -0.621 120.625 121.223 0.038 0.000 2.409 4 L HA 1.059 5.399 4.340 0.000 0.000 0.255 4 L C -1.414 175.510 176.870 0.091 0.000 1.027 4 L CA -1.439 53.434 54.840 0.056 0.000 0.834 4 L CB 1.064 43.148 42.059 0.042 0.000 1.426 4 L HN 1.257 nan 8.230 nan 0.000 0.411 5 A N 1.893 124.799 122.820 0.143 0.000 2.513 5 A HA 0.811 5.131 4.320 0.000 0.000 0.296 5 A C -1.440 176.255 177.584 0.185 0.000 1.052 5 A CA -0.381 51.717 52.037 0.101 0.000 0.714 5 A CB 1.325 20.401 19.000 0.126 0.000 1.279 5 A HN 1.052 nan 8.150 nan 0.000 0.397 6 F N -0.166 119.832 119.950 0.080 0.000 2.613 6 F HA 0.877 5.404 4.527 0.000 0.000 0.314 6 F C -0.476 175.428 175.800 0.174 0.000 1.075 6 F CA -1.061 56.973 58.000 0.058 0.000 0.945 6 F CB 1.431 40.422 39.000 -0.015 0.000 1.310 6 F HN 0.609 nan 8.300 nan 0.000 0.467 7 R N 2.012 122.806 120.500 0.491 0.000 2.540 7 R HA 0.794 5.134 4.340 0.000 0.000 0.287 7 R C -1.359 175.316 176.300 0.624 0.000 0.980 7 R CA -0.602 55.776 56.100 0.462 0.000 0.966 7 R CB 1.549 32.075 30.300 0.377 0.000 1.106 7 R HN 0.883 nan 8.270 nan 0.000 0.480 8 F N -1.251 118.528 119.950 -0.284 0.000 3.122 8 F HA 0.177 4.704 4.527 0.000 0.000 0.325 8 F C -1.065 173.828 175.800 -1.511 0.000 1.162 8 F CA -1.434 55.898 58.000 -1.113 0.000 0.876 8 F CB 0.948 39.695 39.000 -0.422 0.000 1.429 8 F HN 0.247 nan 8.300 nan 0.000 0.484 9 Q N 2.550 121.270 119.800 -1.800 0.000 2.436 9 Q HA -0.039 4.301 4.340 0.000 0.000 0.292 9 Q C 0.290 175.783 176.000 -0.845 0.000 1.229 9 Q CA 0.314 55.538 55.803 -0.966 0.000 1.008 9 Q CB 0.535 28.980 28.738 -0.489 0.000 1.220 9 Q HN 0.728 nan 8.270 nan 0.000 0.432 10 K N 2.439 122.892 120.400 0.090 0.000 2.651 10 K HA -0.207 4.113 4.320 0.000 0.000 0.195 10 K C 0.833 177.494 176.600 0.102 0.000 1.049 10 K CA 1.339 57.675 56.287 0.082 0.000 0.917 10 K CB -0.652 31.888 32.500 0.066 0.000 0.771 10 K HN 0.705 nan 8.250 nan 0.000 0.520 11 G N -0.828 107.416 108.800 -0.926 0.000 3.392 11 G HA2 0.681 4.641 3.960 0.000 0.000 0.185 11 G HA3 0.681 4.641 3.960 0.000 0.000 0.185 11 G C -0.930 173.964 174.900 -0.011 0.000 1.206 11 G CA -0.746 44.166 45.100 -0.313 0.000 0.776 11 G HN 0.103 nan 8.290 nan 0.000 0.697 12 I N 0.901 121.656 120.570 0.308 0.000 2.582 12 I HA 0.396 4.566 4.170 0.000 0.000 0.292 12 I C -1.218 175.024 176.117 0.207 0.000 1.066 12 I CA -0.673 60.785 61.300 0.264 0.000 1.053 12 I CB 2.480 40.577 38.000 0.161 0.000 1.241 12 I HN 0.069 nan 8.210 nan 0.000 0.421 13 I N 6.300 126.710 120.570 -0.266 0.000 2.460 13 I HA 0.509 4.679 4.170 0.000 0.000 0.298 13 I C -0.217 175.729 176.117 -0.285 0.000 0.989 13 I CA -0.933 60.125 61.300 -0.403 0.000 1.173 13 I CB 1.813 39.206 38.000 -1.012 0.000 1.338 13 I HN 0.125 nan 8.210 nan 0.000 0.456 14 V N 4.771 124.661 119.914 -0.040 0.000 2.525 14 V HA 0.809 4.929 4.120 0.000 0.000 0.299 14 V C -0.190 175.960 176.094 0.094 0.000 1.034 14 V CA -0.642 61.671 62.300 0.022 0.000 0.863 14 V CB 1.698 33.541 31.823 0.035 0.000 0.999 14 V HN 0.889 nan 8.190 nan 0.000 0.423 15 A N 4.618 127.479 122.820 0.069 0.000 2.393 15 A HA 0.997 5.317 4.320 0.000 0.000 0.306 15 A C -0.772 176.859 177.584 0.078 0.000 1.050 15 A CA -0.563 51.531 52.037 0.095 0.000 0.724 15 A CB 2.056 21.103 19.000 0.078 0.000 1.248 15 A HN 1.598 nan 8.150 nan 0.000 0.424 16 V N 0.020 119.987 119.914 0.088 0.000 3.130 16 V HA 0.784 4.904 4.120 0.000 0.000 0.310 16 V C -0.536 175.595 176.094 0.062 0.000 1.158 16 V CA -0.654 61.684 62.300 0.064 0.000 1.029 16 V CB 1.910 33.764 31.823 0.050 0.000 1.057 16 V HN 1.015 nan 8.190 nan 0.000 0.436 17 D N 1.139 121.567 120.400 0.046 0.000 2.539 17 D HA 0.437 5.077 4.640 0.000 0.000 0.276 17 D C 0.272 176.590 176.300 0.029 0.000 1.206 17 D CA 0.137 54.159 54.000 0.037 0.000 1.081 17 D CB 1.992 42.810 40.800 0.030 0.000 1.142 17 D HN 1.100 nan 8.370 nan 0.000 0.595 18 S N -1.639 114.070 115.700 0.015 0.000 3.021 18 S HA 0.166 4.636 4.470 0.000 0.000 0.252 18 S C 0.238 174.830 174.600 -0.013 0.000 0.996 18 S CA -0.819 57.384 58.200 0.006 0.000 1.084 18 S CB 0.095 63.301 63.200 0.010 0.000 1.021 18 S HN 0.553 nan 8.310 nan 0.000 0.566 19 R N 1.271 121.762 120.500 -0.014 0.000 2.457 19 R HA 0.777 5.117 4.340 0.000 0.000 0.284 19 R C -0.936 175.345 176.300 -0.031 0.000 1.024 19 R CA -0.102 55.979 56.100 -0.032 0.000 1.025 19 R CB 1.118 31.403 30.300 -0.025 0.000 1.063 19 R HN 0.364 nan 8.270 nan 0.000 0.493 20 A N 2.440 125.219 122.820 -0.067 0.000 2.381 20 A HA 0.494 4.814 4.320 0.000 0.000 0.299 20 A C -1.062 176.447 177.584 -0.125 0.000 1.049 20 A CA -0.694 51.299 52.037 -0.073 0.000 0.715 20 A CB 1.675 20.634 19.000 -0.068 0.000 1.222 20 A HN 0.807 nan 8.150 nan 0.000 0.428 21 T N -0.793 113.704 114.554 -0.095 0.000 2.893 21 T HA 0.781 5.131 4.350 0.000 0.000 0.291 21 T C -0.317 174.351 174.700 -0.052 0.000 1.028 21 T CA -0.134 61.901 62.100 -0.108 0.000 0.995 21 T CB 1.936 70.795 68.868 -0.015 0.000 1.051 21 T HN 1.729 nan 8.240 nan 0.000 0.470 22 A N 1.570 124.418 122.820 0.047 0.000 2.644 22 A HA 0.825 5.145 4.320 0.000 0.000 0.343 22 A C 1.172 178.856 177.584 0.166 0.000 1.324 22 A CA 0.137 52.260 52.037 0.144 0.000 0.846 22 A CB -0.755 18.435 19.000 0.316 0.000 1.128 22 A HN 2.142 nan 8.150 nan 0.000 0.484 23 G N 2.148 110.979 108.800 0.051 0.000 2.650 23 G HA2 -0.293 3.667 3.960 0.000 0.000 0.264 23 G HA3 -0.293 3.667 3.960 0.000 0.000 0.264 23 G C 0.572 175.550 174.900 0.130 0.000 1.263 23 G CA 0.369 45.510 45.100 0.067 0.000 0.960 23 G HN 0.648 nan 8.290 nan 0.000 0.548 24 N N 0.487 119.309 118.700 0.203 0.000 2.205 24 N HA 0.116 4.856 4.740 0.000 0.000 0.201 24 N C 0.313 175.976 175.510 0.255 0.000 1.128 24 N CA 0.317 53.511 53.050 0.241 0.000 0.867 24 N CB 0.433 39.029 38.487 0.182 0.000 0.996 24 N HN 0.633 nan 8.380 nan 0.000 0.503 25 W N 2.627 123.962 121.300 0.057 0.000 2.335 25 W HA 0.316 4.976 4.660 -0.000 0.000 0.306 25 W C -1.106 175.437 176.519 0.041 0.000 1.216 25 W CA -0.439 56.929 57.345 0.037 0.000 1.237 25 W CB 0.715 30.187 29.460 0.020 0.000 1.243 25 W HN -0.390 nan 8.180 nan 0.000 0.493 26 V N 8.722 128.274 119.914 -0.603 0.000 2.370 26 V HA 0.066 4.186 4.120 0.000 0.000 0.257 26 V C 1.197 176.510 176.094 -1.302 0.000 1.064 26 V CA 0.566 62.451 62.300 -0.692 0.000 0.975 26 V CB 0.135 31.727 31.823 -0.384 0.000 1.067 26 V HN 0.798 nan 8.190 nan 0.000 0.485 27 A N 3.932 126.149 122.820 -1.004 0.000 1.970 27 A HA 0.217 4.537 4.320 0.000 0.000 0.216 27 A C 1.167 178.540 177.584 -0.351 0.000 1.170 27 A CA 1.049 52.663 52.037 -0.706 0.000 0.645 27 A CB 0.170 19.021 19.000 -0.249 0.000 0.816 27 A HN 0.729 nan 8.150 nan 0.000 0.447 28 S N -2.002 113.534 115.700 -0.273 0.000 2.537 28 S HA 0.442 4.912 4.470 0.000 0.000 0.271 28 S C -0.758 173.767 174.600 -0.125 0.000 1.148 28 S CA -0.565 57.543 58.200 -0.154 0.000 0.868 28 S CB 1.215 64.363 63.200 -0.087 0.000 1.115 28 S HN 0.273 nan 8.310 nan 0.000 0.461 29 Q N 1.606 121.352 119.800 -0.090 0.000 2.149 29 Q HA 0.151 4.491 4.340 0.000 0.000 0.221 29 Q C 0.217 176.197 176.000 -0.035 0.000 0.807 29 Q CA 0.197 55.961 55.803 -0.064 0.000 1.000 29 Q CB 1.223 29.922 28.738 -0.064 0.000 1.157 29 Q HN 0.804 nan 8.270 nan 0.000 0.487 30 T N -2.513 112.022 114.554 -0.031 0.000 3.483 30 T HA 0.415 4.765 4.350 0.000 0.000 0.258 30 T C -0.051 174.642 174.700 -0.013 0.000 1.013 30 T CA -0.285 61.807 62.100 -0.014 0.000 1.078 30 T CB 0.009 68.872 68.868 -0.009 0.000 1.111 30 T HN -0.212 nan 8.240 nan 0.000 0.538 31 V N 1.726 121.632 119.914 -0.014 0.000 2.481 31 V HA 0.492 4.612 4.120 0.000 0.000 0.286 31 V C -0.042 176.050 176.094 -0.004 0.000 1.042 31 V CA -0.917 61.375 62.300 -0.013 0.000 0.928 31 V CB 1.418 33.229 31.823 -0.019 0.000 0.986 31 V HN 0.379 nan 8.190 nan 0.000 0.462 32 K N 3.684 124.077 120.400 -0.011 0.000 2.284 32 K HA 0.330 4.650 4.320 0.000 0.000 0.287 32 K C 0.474 177.061 176.600 -0.022 0.000 1.081 32 K CA 0.155 56.434 56.287 -0.013 0.000 0.910 32 K CB 0.483 32.962 32.500 -0.035 0.000 1.088 32 K HN 0.461 nan 8.250 nan 0.000 0.478 33 K N 1.173 121.565 120.400 -0.013 0.000 2.397 33 K HA 0.172 4.492 4.320 0.000 0.000 0.202 33 K C -0.516 176.049 176.600 -0.060 0.000 1.022 33 K CA -0.053 56.221 56.287 -0.023 0.000 1.141 33 K CB 0.697 33.196 32.500 -0.001 0.000 0.857 33 K HN 0.163 nan 8.250 nan 0.000 0.514 34 V N 2.056 121.904 119.914 -0.109 0.000 2.444 34 V HA 0.340 4.460 4.120 0.000 0.000 0.294 34 V C -0.528 175.405 176.094 -0.270 0.000 1.022 34 V CA -0.887 61.266 62.300 -0.244 0.000 0.850 34 V CB 1.607 33.152 31.823 -0.463 0.000 0.992 34 V HN 0.086 nan 8.190 nan 0.000 0.426 35 I N 3.828 124.258 120.570 -0.233 0.000 2.331 35 I HA 0.307 4.477 4.170 0.000 0.000 0.292 35 I C 0.549 176.510 176.117 -0.261 0.000 0.998 35 I CA -0.006 61.180 61.300 -0.189 0.000 1.267 35 I CB 1.386 39.329 38.000 -0.094 0.000 1.386 35 I HN 0.606 nan 8.210 nan 0.000 0.476 36 E N 6.230 126.280 120.200 -0.250 0.000 1.861 36 E HA 0.100 4.450 4.350 0.000 0.000 0.263 36 E C 0.861 177.445 176.600 -0.027 0.000 1.137 36 E CA -0.165 56.095 56.400 -0.234 0.000 0.944 36 E CB 0.407 30.002 29.700 -0.176 0.000 1.092 36 E HN 0.494 nan 8.360 nan 0.000 0.420 37 I N 2.578 123.139 120.570 -0.014 0.000 2.185 37 I HA -0.342 3.828 4.170 0.000 0.000 0.246 37 I C 0.775 176.954 176.117 0.102 0.000 1.088 37 I CA 1.602 62.926 61.300 0.040 0.000 1.347 37 I CB -0.595 37.436 38.000 0.051 0.000 1.041 37 I HN 0.593 nan 8.210 nan 0.000 0.415 38 N N -3.964 114.862 118.700 0.210 0.000 3.373 38 N HA 0.171 4.911 4.740 0.000 0.000 0.275 38 N C -2.647 173.120 175.510 0.429 0.000 1.489 38 N CA -1.179 52.028 53.050 0.262 0.000 0.872 38 N CB 0.110 38.732 38.487 0.226 0.000 1.555 38 N HN -0.395 nan 8.380 nan 0.000 0.500 39 P HA 0.144 nan 4.420 nan 0.000 0.231 39 P C -0.098 176.885 177.300 -0.528 0.000 1.158 39 P CA 1.137 64.094 63.100 -0.239 0.000 0.763 39 P CB -0.111 31.315 31.700 -0.457 0.000 0.805 40 F N -2.611 117.436 119.950 0.161 0.000 2.752 40 F HA 0.250 4.777 4.527 0.000 0.000 0.310 40 F C 0.954 176.939 175.800 0.308 0.000 1.097 40 F CA -0.121 57.985 58.000 0.178 0.000 1.238 40 F CB 0.346 39.397 39.000 0.086 0.000 1.061 40 F HN -0.298 nan 8.300 nan 0.000 0.591 41 L N 1.455 122.957 121.223 0.465 0.000 2.346 41 L HA 0.595 4.935 4.340 0.000 0.000 0.274 41 L C -0.858 176.097 176.870 0.142 0.000 1.007 41 L CA -0.684 54.328 54.840 0.287 0.000 0.818 41 L CB 2.498 44.676 42.059 0.197 0.000 1.284 41 L HN -0.126 nan 8.230 nan 0.000 0.424 42 L N 1.383 122.622 121.223 0.026 0.000 2.381 42 L HA 0.800 5.140 4.340 0.000 0.000 0.268 42 L C -0.100 176.706 176.870 -0.106 0.000 0.997 42 L CA -0.562 54.169 54.840 -0.182 0.000 0.818 42 L CB 2.301 44.169 42.059 -0.317 0.000 1.310 42 L HN 0.689 nan 8.230 nan 0.000 0.416 43 G N 0.079 108.788 108.800 -0.152 0.000 2.617 43 G HA2 0.600 4.560 3.960 0.000 0.000 0.306 43 G HA3 0.600 4.560 3.960 0.000 0.000 0.306 43 G C -0.586 174.251 174.900 -0.106 0.000 1.360 43 G CA -0.360 44.693 45.100 -0.078 0.000 0.983 43 G HN 0.489 nan 8.290 nan 0.000 0.496 44 T N -0.452 114.068 114.554 -0.056 0.000 2.922 44 T HA 0.684 5.034 4.350 0.000 0.000 0.285 44 T C 0.168 174.855 174.700 -0.023 0.000 1.005 44 T CA -0.686 61.386 62.100 -0.046 0.000 1.061 44 T CB 1.794 70.659 68.868 -0.006 0.000 1.007 44 T HN 0.371 nan 8.240 nan 0.000 0.502 45 M N 2.237 121.826 119.600 -0.018 0.000 2.167 45 M HA 0.612 5.092 4.480 0.000 0.000 0.333 45 M C -1.042 175.264 176.300 0.010 0.000 1.030 45 M CA -0.621 54.677 55.300 -0.003 0.000 0.963 45 M CB 1.217 33.810 32.600 -0.010 0.000 1.589 45 M HN 1.035 nan 8.290 nan 0.000 0.431 46 A N 3.313 126.143 122.820 0.016 0.000 2.517 46 A HA 0.851 5.171 4.320 0.000 0.000 0.297 46 A C -0.062 177.534 177.584 0.021 0.000 1.050 46 A CA 0.249 52.301 52.037 0.025 0.000 0.694 46 A CB 1.219 20.245 19.000 0.044 0.000 1.277 46 A HN 1.138 nan 8.150 nan 0.000 0.400 47 G N 1.057 109.867 108.800 0.016 0.000 3.035 47 G HA2 0.337 4.297 3.960 0.000 0.000 0.242 47 G HA3 0.337 4.297 3.960 0.000 0.000 0.242 47 G C 0.739 175.639 174.900 -0.001 0.000 1.524 47 G CA 0.143 45.248 45.100 0.008 0.000 1.038 47 G HN 2.257 nan 8.290 nan 0.000 0.561 48 G N 0.289 109.090 108.800 0.003 0.000 2.319 48 G HA2 0.705 4.665 3.960 0.000 0.000 0.308 48 G HA3 0.705 4.665 3.960 0.000 0.000 0.308 48 G C 0.994 175.900 174.900 0.010 0.000 1.117 48 G CA 1.265 46.365 45.100 -0.000 0.000 0.903 48 G HN 1.718 nan 8.290 nan 0.000 0.436 49 A N 3.304 126.125 122.820 0.002 0.000 1.851 49 A HA 0.067 4.387 4.320 0.000 0.000 0.216 49 A C 2.806 180.401 177.584 0.018 0.000 1.195 49 A CA 2.601 54.642 52.037 0.007 0.000 0.622 49 A CB -0.860 18.139 19.000 -0.002 0.000 0.831 49 A HN 1.289 nan 8.150 nan 0.000 0.444 50 A N 0.044 122.868 122.820 0.006 0.000 1.859 50 A HA -0.274 4.046 4.320 0.000 0.000 0.217 50 A C 1.804 179.410 177.584 0.037 0.000 1.198 50 A CA 2.216 54.255 52.037 0.003 0.000 0.629 50 A CB -0.957 18.015 19.000 -0.046 0.000 0.830 50 A HN 0.491 nan 8.150 nan 0.000 0.446 51 D N -0.507 119.918 120.400 0.041 0.000 2.116 51 D HA -0.158 4.482 4.640 0.000 0.000 0.193 51 D C 2.088 178.527 176.300 0.232 0.000 0.998 51 D CA 1.645 55.733 54.000 0.146 0.000 0.836 51 D CB -0.753 40.111 40.800 0.107 0.000 0.951 51 D HN 0.478 nan 8.370 nan 0.000 0.449 52 C N 0.217 119.597 119.300 0.134 0.000 2.462 52 C HA -0.076 4.384 4.460 0.000 0.000 0.278 52 C C 2.717 177.776 174.990 0.116 0.000 1.253 52 C CA 0.387 59.479 59.018 0.123 0.000 1.713 52 C CB -0.919 26.857 27.740 0.058 0.000 2.049 52 C HN 0.419 nan 8.230 nan 0.000 0.477 53 Q N -0.301 119.543 119.800 0.074 0.000 2.061 53 Q HA -0.252 4.088 4.340 0.000 0.000 0.204 53 Q C 2.040 178.063 176.000 0.037 0.000 0.984 53 Q CA 2.038 57.867 55.803 0.042 0.000 0.846 53 Q CB -0.331 28.425 28.738 0.029 0.000 0.902 53 Q HN 0.688 nan 8.270 nan 0.000 0.421 54 F N -0.610 119.270 119.950 -0.117 0.000 2.031 54 F HA -0.214 4.313 4.527 0.000 0.000 0.295 54 F C 1.545 177.204 175.800 -0.235 0.000 1.133 54 F CA 1.915 59.755 58.000 -0.267 0.000 1.188 54 F CB -0.555 38.141 39.000 -0.506 0.000 0.974 54 F HN 0.175 nan 8.300 nan 0.000 0.473 55 W N 0.713 122.141 121.300 0.214 0.000 2.392 55 W HA -0.090 4.570 4.660 -0.000 0.000 0.279 55 W C 2.312 178.966 176.519 0.225 0.000 1.225 55 W CA 1.049 58.502 57.345 0.180 0.000 1.233 55 W CB -0.330 29.192 29.460 0.103 0.000 1.122 55 W HN 0.113 nan 8.180 nan 0.000 0.561 56 E N -0.865 119.509 120.200 0.289 0.000 2.230 56 E HA -0.098 4.252 4.350 0.000 0.000 0.192 56 E C 1.983 178.637 176.600 0.091 0.000 0.987 56 E CA 1.226 57.736 56.400 0.182 0.000 0.841 56 E CB -0.106 29.652 29.700 0.097 0.000 0.783 56 E HN 0.104 nan 8.360 nan 0.000 0.481 57 T N 0.214 114.776 114.554 0.014 0.000 2.857 57 T HA -0.152 4.198 4.350 0.000 0.000 0.266 57 T C 1.174 175.846 174.700 -0.048 0.000 1.048 57 T CA 0.935 62.999 62.100 -0.059 0.000 1.139 57 T CB -0.264 68.515 68.868 -0.148 0.000 0.874 57 T HN 0.398 nan 8.240 nan 0.000 0.455 58 W N 1.797 122.947 121.300 -0.249 0.000 2.358 58 W HA -0.082 4.578 4.660 0.000 0.000 0.303 58 W C 1.801 178.317 176.519 -0.005 0.000 1.208 58 W CA 0.511 57.751 57.345 -0.176 0.000 1.274 58 W CB -0.646 28.714 29.460 -0.167 0.000 1.138 58 W HN 0.153 nan 8.180 nan 0.000 0.515 59 L N 1.698 122.972 121.223 0.086 0.000 2.012 59 L HA -0.012 4.328 4.340 0.000 0.000 0.210 59 L C 2.501 179.246 176.870 -0.209 0.000 1.073 59 L CA 2.792 57.551 54.840 -0.135 0.000 0.748 59 L CB -1.553 40.563 42.059 0.095 0.000 0.891 59 L HN 0.141 nan 8.230 nan 0.000 0.431 60 G N -1.623 107.117 108.800 -0.099 0.000 2.469 60 G HA2 -0.307 3.653 3.960 0.000 0.000 0.219 60 G HA3 -0.307 3.653 3.960 0.000 0.000 0.219 60 G C 1.599 176.424 174.900 -0.124 0.000 1.150 60 G CA 1.078 46.134 45.100 -0.074 0.000 0.763 60 G HN 0.507 nan 8.290 nan 0.000 0.561 61 S N 0.116 115.696 115.700 -0.201 0.000 2.383 61 S HA -0.075 4.395 4.470 0.000 0.000 0.227 61 S C 2.451 176.895 174.600 -0.260 0.000 1.026 61 S CA 1.053 59.129 58.200 -0.207 0.000 0.981 61 S CB -0.161 62.906 63.200 -0.223 0.000 0.818 61 S HN 0.313 nan 8.310 nan 0.000 0.472 62 Q N 0.521 120.054 119.800 -0.445 0.000 2.124 62 Q HA -0.048 4.292 4.340 0.000 0.000 0.202 62 Q C 2.481 178.368 176.000 -0.189 0.000 0.977 62 Q CA 0.935 56.496 55.803 -0.403 0.000 0.850 62 Q CB -0.996 27.341 28.738 -0.667 0.000 0.901 62 Q HN 0.552 nan 8.270 nan 0.000 0.429 63 C N 0.280 119.484 119.300 -0.160 0.000 2.453 63 C HA -0.084 4.376 4.460 0.000 0.000 0.277 63 C C 2.800 177.787 174.990 -0.005 0.000 1.262 63 C CA 0.770 59.746 59.018 -0.070 0.000 1.718 63 C CB -0.748 26.957 27.740 -0.058 0.000 2.031 63 C HN 0.466 nan 8.230 nan 0.000 0.480 64 R N 0.881 121.364 120.500 -0.028 0.000 2.105 64 R HA -0.085 4.255 4.340 0.000 0.000 0.239 64 R C 1.782 178.078 176.300 -0.006 0.000 1.135 64 R CA 1.569 57.664 56.100 -0.009 0.000 0.967 64 R CB -0.981 29.307 30.300 -0.020 0.000 0.861 64 R HN 0.362 nan 8.270 nan 0.000 0.442 65 L N -0.156 121.053 121.223 -0.023 0.000 2.141 65 L HA -0.055 4.285 4.340 0.000 0.000 0.209 65 L C 2.115 178.984 176.870 -0.001 0.000 1.094 65 L CA 2.155 56.982 54.840 -0.022 0.000 0.763 65 L CB -0.871 41.162 42.059 -0.042 0.000 0.908 65 L HN 0.425 nan 8.230 nan 0.000 0.437 66 H N -0.323 118.707 119.070 -0.067 0.000 2.293 66 H HA -0.141 4.415 4.556 0.000 0.000 0.300 66 H C 2.026 177.325 175.328 -0.048 0.000 1.082 66 H CA 2.149 58.164 56.048 -0.055 0.000 1.308 66 H CB 0.158 29.885 29.762 -0.059 0.000 1.375 66 H HN 0.420 nan 8.280 nan 0.000 0.495 67 E N 0.082 120.338 120.200 0.093 0.000 2.204 67 E HA -0.139 4.211 4.350 0.000 0.000 0.195 67 E C 2.223 178.795 176.600 -0.048 0.000 0.990 67 E CA 0.924 57.339 56.400 0.024 0.000 0.821 67 E CB 0.063 29.784 29.700 0.035 0.000 0.750 67 E HN 0.531 nan 8.360 nan 0.000 0.477 68 L N -0.020 121.175 121.223 -0.048 0.000 2.095 68 L HA -0.089 4.251 4.340 0.000 0.000 0.204 68 L C 2.583 179.408 176.870 -0.075 0.000 1.080 68 L CA 0.763 55.573 54.840 -0.050 0.000 0.759 68 L CB -0.119 41.919 42.059 -0.035 0.000 0.914 68 L HN 0.001 nan 8.230 nan 0.000 0.439 69 R N 0.042 120.477 120.500 -0.108 0.000 2.062 69 R HA -0.103 4.237 4.340 0.000 0.000 0.231 69 R C 1.717 177.922 176.300 -0.158 0.000 1.136 69 R CA 1.166 57.189 56.100 -0.128 0.000 0.948 69 R CB 0.111 30.321 30.300 -0.149 0.000 0.845 69 R HN 0.162 nan 8.270 nan 0.000 0.430 70 E N 0.400 120.448 120.200 -0.254 0.000 2.465 70 E HA 0.017 4.367 4.350 0.000 0.000 0.191 70 E C -0.288 176.235 176.600 -0.129 0.000 1.053 70 E CA 0.038 56.302 56.400 -0.225 0.000 0.869 70 E CB 0.473 29.941 29.700 -0.385 0.000 0.977 70 E HN 0.132 nan 8.360 nan 0.000 0.483 71 K N 1.344 121.684 120.400 -0.101 0.000 3.177 71 K HA -0.244 4.076 4.320 0.000 0.000 0.266 71 K C -0.147 176.424 176.600 -0.049 0.000 0.937 71 K CA 0.965 57.215 56.287 -0.062 0.000 0.702 71 K CB -1.006 31.464 32.500 -0.050 0.000 1.365 71 K HN 0.247 nan 8.250 nan 0.000 0.466 72 E N -0.093 120.083 120.200 -0.039 0.000 2.354 72 E HA 0.180 4.530 4.350 0.000 0.000 0.283 72 E C -1.073 175.536 176.600 0.015 0.000 0.938 72 E CA -0.970 55.420 56.400 -0.017 0.000 0.777 72 E CB 1.203 30.904 29.700 0.002 0.000 1.222 72 E HN 0.246 nan 8.360 nan 0.000 0.423 73 R N 4.846 125.315 120.500 -0.052 0.000 2.486 73 R HA 0.042 4.382 4.340 0.000 0.000 0.303 73 R C 0.365 176.649 176.300 -0.026 0.000 0.958 73 R CA -0.121 55.918 56.100 -0.100 0.000 1.077 73 R CB 0.294 30.452 30.300 -0.236 0.000 0.921 73 R HN 0.513 nan 8.270 nan 0.000 0.406 74 I N 4.236 124.790 120.570 -0.026 0.000 2.752 74 I HA -0.080 4.090 4.170 0.000 0.000 0.287 74 I C 0.130 176.180 176.117 -0.112 0.000 1.188 74 I CA 0.775 61.974 61.300 -0.169 0.000 1.427 74 I CB 0.782 38.593 38.000 -0.313 0.000 1.365 74 I HN 0.819 nan 8.210 nan 0.000 0.585 75 S N 6.161 121.794 115.700 -0.111 0.000 2.565 75 S HA 0.202 4.672 4.470 0.000 0.000 0.274 75 S C 1.170 175.776 174.600 0.010 0.000 1.309 75 S CA -0.896 57.296 58.200 -0.014 0.000 1.043 75 S CB 1.670 64.879 63.200 0.014 0.000 0.939 75 S HN 0.493 nan 8.310 nan 0.000 0.504 76 V N 2.748 122.723 119.914 0.102 0.000 2.453 76 V HA -0.238 3.882 4.120 0.000 0.000 0.252 76 V C 2.861 179.051 176.094 0.161 0.000 1.068 76 V CA 2.350 64.752 62.300 0.170 0.000 1.070 76 V CB -1.843 30.138 31.823 0.263 0.000 0.664 76 V HN 1.029 nan 8.190 nan 0.000 0.461 77 A N 0.048 122.962 122.820 0.156 0.000 1.877 77 A HA -0.084 4.236 4.320 0.000 0.000 0.216 77 A C 2.447 179.904 177.584 -0.212 0.000 1.186 77 A CA 2.075 54.090 52.037 -0.038 0.000 0.620 77 A CB -0.781 18.275 19.000 0.094 0.000 0.822 77 A HN 0.571 nan 8.150 nan 0.000 0.443 78 A N -0.241 122.507 122.820 -0.120 0.000 1.898 78 A HA 0.212 4.532 4.320 0.000 0.000 0.216 78 A C 2.507 179.998 177.584 -0.154 0.000 1.181 78 A CA 1.989 53.937 52.037 -0.147 0.000 0.620 78 A CB -1.022 17.870 19.000 -0.180 0.000 0.819 78 A HN 1.047 nan 8.150 nan 0.000 0.442 79 A N 0.447 123.186 122.820 -0.135 0.000 1.902 79 A HA -0.119 4.201 4.320 0.000 0.000 0.217 79 A C 2.541 180.078 177.584 -0.079 0.000 1.181 79 A CA 2.475 54.453 52.037 -0.099 0.000 0.623 79 A CB -1.014 17.957 19.000 -0.049 0.000 0.818 79 A HN 0.987 nan 8.150 nan 0.000 0.443 80 S N -0.183 115.442 115.700 -0.125 0.000 2.356 80 S HA -0.207 4.263 4.470 0.000 0.000 0.223 80 S C 1.954 176.451 174.600 -0.171 0.000 1.032 80 S CA 1.647 59.749 58.200 -0.162 0.000 1.005 80 S CB -0.407 62.570 63.200 -0.372 0.000 0.867 80 S HN 0.553 nan 8.310 nan 0.000 0.449 81 K N 0.689 120.956 120.400 -0.221 0.000 2.147 81 K HA 0.052 4.372 4.320 0.000 0.000 0.205 81 K C 2.066 178.634 176.600 -0.053 0.000 1.049 81 K CA 1.322 57.518 56.287 -0.151 0.000 0.936 81 K CB -0.292 32.116 32.500 -0.154 0.000 0.722 81 K HN 0.407 nan 8.250 nan 0.000 0.446 82 I N 0.864 121.417 120.570 -0.029 0.000 2.163 82 I HA -0.287 3.883 4.170 0.000 0.000 0.243 82 I C 2.303 178.521 176.117 0.168 0.000 1.085 82 I CA 1.018 62.351 61.300 0.055 0.000 1.347 82 I CB -0.655 37.345 38.000 -0.001 0.000 1.044 82 I HN 0.269 nan 8.210 nan 0.000 0.408 83 L N 0.763 122.072 121.223 0.143 0.000 2.005 83 L HA -0.189 4.151 4.340 0.000 0.000 0.207 83 L C 2.842 179.745 176.870 0.055 0.000 1.072 83 L CA 2.190 57.145 54.840 0.191 0.000 0.744 83 L CB -0.828 41.312 42.059 0.135 0.000 0.895 83 L HN 0.203 nan 8.230 nan 0.000 0.433 84 S N -0.274 115.424 115.700 -0.003 0.000 2.368 84 S HA -0.312 4.158 4.470 0.000 0.000 0.226 84 S C 1.882 176.484 174.600 0.002 0.000 1.044 84 S CA 2.276 60.455 58.200 -0.035 0.000 1.062 84 S CB -0.776 62.377 63.200 -0.078 0.000 0.931 84 S HN 0.723 nan 8.310 nan 0.000 0.440 85 N N 0.911 119.619 118.700 0.013 0.000 2.166 85 N HA -0.063 4.677 4.740 0.000 0.000 0.186 85 N C 1.884 177.426 175.510 0.054 0.000 1.019 85 N CA 1.115 54.193 53.050 0.046 0.000 0.856 85 N CB -0.236 38.273 38.487 0.036 0.000 0.993 85 N HN 0.336 nan 8.380 nan 0.000 0.426 86 L N 1.491 122.722 121.223 0.014 0.000 1.976 86 L HA -0.119 4.221 4.340 0.000 0.000 0.209 86 L C 2.075 178.842 176.870 -0.172 0.000 1.071 86 L CA 1.616 56.374 54.840 -0.137 0.000 0.746 86 L CB -1.005 40.857 42.059 -0.329 0.000 0.890 86 L HN -0.006 nan 8.230 nan 0.000 0.432 87 V N -0.120 119.673 119.914 -0.202 0.000 2.317 87 V HA -0.383 3.737 4.120 0.000 0.000 0.251 87 V C 2.457 178.540 176.094 -0.018 0.000 1.065 87 V CA 2.376 64.574 62.300 -0.170 0.000 1.049 87 V CB -0.936 30.800 31.823 -0.145 0.000 0.651 87 V HN 0.601 nan 8.190 nan 0.000 0.450 88 Y N 0.162 120.407 120.300 -0.091 0.000 2.315 88 Y HA -0.245 4.305 4.550 -0.000 0.000 0.288 88 Y C 2.666 178.517 175.900 -0.082 0.000 1.154 88 Y CA 1.546 59.605 58.100 -0.069 0.000 1.229 88 Y CB 0.020 38.443 38.460 -0.061 0.000 0.980 88 Y HN 0.269 nan 8.280 nan 0.000 0.540 89 Q N -0.880 118.847 119.800 -0.122 0.000 2.170 89 Q HA -0.199 4.141 4.340 0.000 0.000 0.203 89 Q C 0.893 176.649 176.000 -0.406 0.000 0.976 89 Q CA 1.498 57.130 55.803 -0.285 0.000 0.858 89 Q CB -0.323 28.210 28.738 -0.341 0.000 0.907 89 Q HN 0.679 nan 8.270 nan 0.000 0.433 90 Y N 0.233 120.369 120.300 -0.272 0.000 2.524 90 Y HA 0.174 4.724 4.550 -0.000 0.000 0.266 90 Y C 0.510 176.278 175.900 -0.220 0.000 1.180 90 Y CA -0.382 57.579 58.100 -0.231 0.000 1.244 90 Y CB 0.329 38.645 38.460 -0.240 0.000 1.125 90 Y HN -0.169 nan 8.280 nan 0.000 0.524 91 K N 0.621 120.911 120.400 -0.183 0.000 2.466 91 K HA 0.150 4.470 4.320 0.000 0.000 0.278 91 K C 1.214 177.738 176.600 -0.128 0.000 1.048 91 K CA 1.345 57.518 56.287 -0.190 0.000 1.088 91 K CB -0.158 32.115 32.500 -0.379 0.000 0.884 91 K HN 0.579 nan 8.250 nan 0.000 0.478 92 G N 2.594 111.353 108.800 -0.069 0.000 2.258 92 G HA2 -0.353 3.607 3.960 0.000 0.000 0.233 92 G HA3 -0.353 3.607 3.960 0.000 0.000 0.233 92 G C 0.848 175.732 174.900 -0.026 0.000 1.006 92 G CA 0.339 45.410 45.100 -0.049 0.000 0.620 92 G HN 0.754 nan 8.290 nan 0.000 0.511 93 A N 0.143 122.959 122.820 -0.006 0.000 2.172 93 A HA 0.493 4.813 4.320 0.000 0.000 0.216 93 A C 2.695 180.283 177.584 0.007 0.000 1.154 93 A CA 2.379 54.430 52.037 0.024 0.000 0.701 93 A CB -0.537 18.532 19.000 0.115 0.000 0.789 93 A HN 2.564 nan 8.150 nan 0.000 0.465 94 G N -2.019 106.776 108.800 -0.009 0.000 2.184 94 G HA2 -0.155 3.805 3.960 0.000 0.000 0.206 94 G HA3 -0.155 3.805 3.960 0.000 0.000 0.206 94 G C 0.106 174.986 174.900 -0.032 0.000 0.995 94 G CA -0.039 45.050 45.100 -0.019 0.000 0.651 94 G HN 0.357 nan 8.290 nan 0.000 0.511 95 L N 1.263 122.457 121.223 -0.049 0.000 2.483 95 L HA 0.480 4.820 4.340 0.000 0.000 0.276 95 L C 0.798 177.643 176.870 -0.042 0.000 1.213 95 L CA 0.633 55.431 54.840 -0.070 0.000 0.843 95 L CB 1.329 43.306 42.059 -0.137 0.000 1.107 95 L HN 0.234 nan 8.230 nan 0.000 0.487 96 S N 5.540 121.224 115.700 -0.026 0.000 2.756 96 S HA 0.758 5.228 4.470 0.000 0.000 0.303 96 S C -0.727 173.870 174.600 -0.005 0.000 1.135 96 S CA -0.771 57.420 58.200 -0.015 0.000 1.066 96 S CB 0.505 63.699 63.200 -0.011 0.000 1.008 96 S HN 0.544 nan 8.310 nan 0.000 0.482 97 M N 3.169 122.761 119.600 -0.012 0.000 2.323 97 M HA 0.511 4.991 4.480 0.000 0.000 0.278 97 M C -0.609 175.666 176.300 -0.042 0.000 1.069 97 M CA -0.829 54.463 55.300 -0.012 0.000 0.950 97 M CB 1.090 33.691 32.600 0.001 0.000 1.879 97 M HN 0.566 nan 8.290 nan 0.000 0.491 98 G N 1.307 110.095 108.800 -0.020 0.000 2.422 98 G HA2 0.670 4.630 3.960 0.000 0.000 0.317 98 G HA3 0.670 4.630 3.960 0.000 0.000 0.317 98 G C -1.270 173.602 174.900 -0.048 0.000 1.210 98 G CA -0.424 44.659 45.100 -0.028 0.000 0.930 98 G HN 0.789 nan 8.290 nan 0.000 0.468 99 T N 1.339 115.786 114.554 -0.179 0.000 2.900 99 T HA 0.610 4.960 4.350 0.000 0.000 0.303 99 T C -0.856 173.790 174.700 -0.089 0.000 1.142 99 T CA -0.559 61.487 62.100 -0.091 0.000 1.007 99 T CB 1.503 70.330 68.868 -0.068 0.000 1.156 99 T HN 0.334 nan 8.240 nan 0.000 0.490 100 M N 4.111 123.717 119.600 0.010 0.000 2.294 100 M HA 0.592 5.072 4.480 0.000 0.000 0.335 100 M C -0.851 175.488 176.300 0.065 0.000 1.079 100 M CA -0.540 54.800 55.300 0.067 0.000 0.982 100 M CB 1.443 34.121 32.600 0.129 0.000 1.651 100 M HN 0.404 nan 8.290 nan 0.000 0.437 101 I N 3.342 123.980 120.570 0.113 0.000 2.354 101 I HA 0.349 4.519 4.170 0.000 0.000 0.286 101 I C -1.027 175.192 176.117 0.170 0.000 1.007 101 I CA -0.411 60.962 61.300 0.121 0.000 1.167 101 I CB 0.754 38.832 38.000 0.130 0.000 1.320 101 I HN 0.628 nan 8.210 nan 0.000 0.458 102 C N 4.739 124.118 119.300 0.131 0.000 2.351 102 C HA 0.948 5.408 4.460 0.000 0.000 0.326 102 C C 0.717 175.818 174.990 0.185 0.000 1.272 102 C CA -0.471 58.638 59.018 0.153 0.000 1.650 102 C CB 0.871 28.683 27.740 0.119 0.000 2.257 102 C HN 0.998 nan 8.230 nan 0.000 0.505 103 G N 0.850 109.777 108.800 0.212 0.000 2.698 103 G HA2 0.579 4.539 3.960 0.000 0.000 0.293 103 G HA3 0.579 4.539 3.960 0.000 0.000 0.293 103 G C -2.242 172.839 174.900 0.301 0.000 1.437 103 G CA -0.160 45.099 45.100 0.265 0.000 0.852 103 G HN 0.519 nan 8.290 nan 0.000 0.499 104 Y N 1.997 122.408 120.300 0.184 0.000 2.594 104 Y HA 0.463 5.013 4.550 0.000 0.000 0.338 104 Y C 1.086 177.069 175.900 0.139 0.000 1.019 104 Y CA -0.790 57.401 58.100 0.152 0.000 1.306 104 Y CB 0.945 39.488 38.460 0.139 0.000 1.094 104 Y HN 0.769 nan 8.280 nan 0.000 0.534 105 T N -0.845 113.944 114.554 0.392 0.000 3.535 105 T HA 0.118 4.468 4.350 0.000 0.000 0.223 105 T C 0.931 175.754 174.700 0.205 0.000 0.933 105 T CA 1.015 63.238 62.100 0.205 0.000 1.445 105 T CB -0.008 68.940 68.868 0.132 0.000 1.286 105 T HN 0.479 nan 8.240 nan 0.000 0.436 106 E N 1.041 121.321 120.200 0.134 0.000 4.430 106 E HA -0.276 4.074 4.350 0.000 0.000 0.225 106 E C 1.090 177.777 176.600 0.145 0.000 0.800 106 E CA 1.317 57.797 56.400 0.132 0.000 1.238 106 E CB -2.062 27.721 29.700 0.139 0.000 1.657 106 E HN 1.215 nan 8.360 nan 0.000 0.381 107 G N 0.270 109.209 108.800 0.231 0.000 2.615 107 G HA2 -0.197 3.763 3.960 0.000 0.000 0.218 107 G HA3 -0.197 3.763 3.960 0.000 0.000 0.218 107 G C -2.732 172.123 174.900 -0.074 0.000 1.339 107 G CA -0.441 44.784 45.100 0.209 0.000 0.884 107 G HN 0.087 nan 8.290 nan 0.000 0.559 108 P HA 0.449 nan 4.420 nan 0.000 0.271 108 P C -0.301 176.965 177.300 -0.058 0.000 1.220 108 P CA 0.507 63.360 63.100 -0.411 0.000 0.768 108 P CB 1.189 32.654 31.700 -0.392 0.000 0.848 109 T N 4.206 118.773 114.554 0.022 0.000 2.916 109 T HA 0.586 4.936 4.350 0.000 0.000 0.298 109 T C -0.416 174.324 174.700 0.066 0.000 1.031 109 T CA -0.354 61.768 62.100 0.035 0.000 0.993 109 T CB 0.751 69.663 68.868 0.074 0.000 1.045 109 T HN 0.161 nan 8.240 nan 0.000 0.454 110 I N 2.918 123.496 120.570 0.014 0.000 2.466 110 I HA 0.420 4.590 4.170 0.000 0.000 0.289 110 I C -1.432 174.723 176.117 0.065 0.000 1.026 110 I CA -0.906 60.470 61.300 0.127 0.000 1.078 110 I CB 1.847 39.991 38.000 0.239 0.000 1.249 110 I HN 0.581 nan 8.210 nan 0.000 0.429 111 Y N 5.140 125.567 120.300 0.212 0.000 2.341 111 Y HA 0.320 4.870 4.550 -0.000 0.000 0.338 111 Y C -0.354 175.573 175.900 0.044 0.000 0.965 111 Y CA -0.667 57.526 58.100 0.155 0.000 1.108 111 Y CB 1.773 40.282 38.460 0.083 0.000 1.180 111 Y HN 0.424 nan 8.280 nan 0.000 0.458 112 Y N 3.884 124.136 120.300 -0.081 0.000 2.327 112 Y HA 0.644 5.194 4.550 0.000 0.000 0.336 112 Y C -1.284 174.540 175.900 -0.126 0.000 1.035 112 Y CA -0.843 57.035 58.100 -0.369 0.000 1.165 112 Y CB 0.673 38.501 38.460 -1.053 0.000 1.181 112 Y HN 0.334 nan 8.280 nan 0.000 0.494 113 V N 7.087 126.544 119.914 -0.762 0.000 2.577 113 V HA 0.354 4.474 4.120 0.000 0.000 0.303 113 V C -1.136 174.537 176.094 -0.703 0.000 1.042 113 V CA -0.759 61.194 62.300 -0.579 0.000 0.872 113 V CB 1.792 33.472 31.823 -0.240 0.000 0.998 113 V HN 0.864 nan 8.190 nan 0.000 0.423 114 D N 2.023 122.101 120.400 -0.536 0.000 2.477 114 D HA 0.318 4.958 4.640 0.000 0.000 0.234 114 D C 0.865 177.085 176.300 -0.132 0.000 1.048 114 D CA -0.267 53.547 54.000 -0.310 0.000 0.959 114 D CB 1.674 42.357 40.800 -0.195 0.000 1.408 114 D HN 0.374 nan 8.370 nan 0.000 0.496 115 S N -0.646 115.007 115.700 -0.079 0.000 2.584 115 S HA -0.116 4.354 4.470 0.000 0.000 0.240 115 S C 0.406 174.996 174.600 -0.016 0.000 0.975 115 S CA 0.463 58.631 58.200 -0.053 0.000 0.949 115 S CB -0.378 62.793 63.200 -0.048 0.000 0.761 115 S HN 0.445 nan 8.310 nan 0.000 0.536 116 D N 1.011 121.416 120.400 0.009 0.000 2.350 116 D HA 0.280 4.920 4.640 0.000 0.000 0.213 116 D C 1.487 177.850 176.300 0.105 0.000 1.031 116 D CA 0.821 54.849 54.000 0.047 0.000 0.861 116 D CB 0.178 41.014 40.800 0.060 0.000 0.926 116 D HN 0.562 nan 8.370 nan 0.000 0.520 117 G N 0.275 109.129 108.800 0.089 0.000 2.144 117 G HA2 -0.231 3.729 3.960 0.000 0.000 0.218 117 G HA3 -0.231 3.729 3.960 0.000 0.000 0.218 117 G C 0.408 175.331 174.900 0.038 0.000 0.988 117 G CA 0.069 45.257 45.100 0.146 0.000 0.659 117 G HN 0.254 nan 8.290 nan 0.000 0.522 118 T N 0.513 115.080 114.554 0.022 0.000 2.832 118 T HA 0.542 4.892 4.350 0.000 0.000 0.296 118 T C 0.323 175.014 174.700 -0.015 0.000 0.968 118 T CA 0.249 62.373 62.100 0.040 0.000 1.107 118 T CB 1.574 70.526 68.868 0.140 0.000 0.916 118 T HN 0.570 nan 8.240 nan 0.000 0.517 119 R N 3.365 123.888 120.500 0.039 0.000 2.483 119 R HA 0.600 4.940 4.340 0.000 0.000 0.303 119 R C -1.701 174.717 176.300 0.197 0.000 0.987 119 R CA -0.557 55.580 56.100 0.061 0.000 0.881 119 R CB 0.603 30.893 30.300 -0.015 0.000 1.177 119 R HN 0.576 nan 8.270 nan 0.000 0.451 120 L N 3.555 124.962 121.223 0.306 0.000 2.431 120 L HA 0.525 4.865 4.340 0.000 0.000 0.266 120 L C -0.701 176.412 176.870 0.404 0.000 0.978 120 L CA -1.035 54.015 54.840 0.349 0.000 0.822 120 L CB 2.443 44.696 42.059 0.323 0.000 1.310 120 L HN 0.546 nan 8.230 nan 0.000 0.409 121 K N 1.028 121.589 120.400 0.269 0.000 2.156 121 K HA 0.780 5.100 4.320 0.000 0.000 0.271 121 K C -0.305 176.389 176.600 0.157 0.000 0.995 121 K CA -0.242 56.019 56.287 -0.044 0.000 0.890 121 K CB 1.788 34.135 32.500 -0.255 0.000 1.073 121 K HN 0.793 nan 8.250 nan 0.000 0.454 122 G N 1.461 110.332 108.800 0.118 0.000 2.606 122 G HA2 0.143 4.103 3.960 0.000 0.000 0.300 122 G HA3 0.143 4.103 3.960 0.000 0.000 0.300 122 G C -0.813 173.956 174.900 -0.219 0.000 1.360 122 G CA -0.509 44.480 45.100 -0.185 0.000 0.783 122 G HN 0.626 nan 8.290 nan 0.000 0.484 123 D N -1.000 119.207 120.400 -0.322 0.000 2.431 123 D HA 0.175 4.815 4.640 0.000 0.000 0.227 123 D C 0.443 176.628 176.300 -0.192 0.000 1.030 123 D CA 0.845 54.766 54.000 -0.133 0.000 0.897 123 D CB 1.482 42.250 40.800 -0.053 0.000 1.058 123 D HN 0.220 nan 8.370 nan 0.000 0.500 124 I N 0.632 120.946 120.570 -0.427 0.000 2.512 124 I HA 0.324 4.494 4.170 0.000 0.000 0.287 124 I C -1.302 174.630 176.117 -0.307 0.000 1.069 124 I CA -0.590 60.558 61.300 -0.254 0.000 1.056 124 I CB 2.028 39.866 38.000 -0.269 0.000 1.229 124 I HN -0.290 nan 8.210 nan 0.000 0.429 125 F N 4.290 124.323 119.950 0.137 0.000 2.578 125 F HA 0.583 5.110 4.527 -0.000 0.000 0.311 125 F C -0.392 175.375 175.800 -0.055 0.000 1.094 125 F CA -0.696 57.375 58.000 0.118 0.000 0.923 125 F CB 2.164 41.234 39.000 0.116 0.000 1.230 125 F HN 0.328 nan 8.300 nan 0.000 0.450 126 C N 2.830 122.121 119.300 -0.015 0.000 2.482 126 C HA 0.838 5.298 4.460 0.000 0.000 0.317 126 C C -0.800 174.131 174.990 -0.099 0.000 1.197 126 C CA -0.888 57.915 59.018 -0.358 0.000 1.432 126 C CB 1.454 28.436 27.740 -1.263 0.000 2.062 126 C HN 0.541 nan 8.230 nan 0.000 0.471 127 V N 2.896 122.801 119.914 -0.015 0.000 2.686 127 V HA 1.006 5.126 4.120 0.000 0.000 0.306 127 V C 0.234 176.359 176.094 0.052 0.000 1.065 127 V CA 0.398 62.735 62.300 0.062 0.000 0.894 127 V CB 1.395 33.301 31.823 0.138 0.000 1.004 127 V HN 1.433 nan 8.190 nan 0.000 0.424 128 G N 2.824 111.663 108.800 0.065 0.000 2.340 128 G HA2 0.171 4.131 3.960 0.000 0.000 0.527 128 G HA3 0.171 4.131 3.960 0.000 0.000 0.527 128 G C 0.445 175.399 174.900 0.091 0.000 1.381 128 G CA 0.028 45.172 45.100 0.073 0.000 1.001 128 G HN 1.283 nan 8.290 nan 0.000 0.626 129 S N -1.214 114.557 115.700 0.118 0.000 2.469 129 S HA 0.122 4.592 4.470 0.000 0.000 0.238 129 S C 2.015 176.739 174.600 0.206 0.000 0.998 129 S CA 2.009 60.307 58.200 0.163 0.000 0.957 129 S CB 0.085 63.424 63.200 0.232 0.000 0.764 129 S HN 2.030 nan 8.310 nan 0.000 0.514 130 G N 1.253 110.176 108.800 0.204 0.000 3.159 130 G HA2 0.185 4.145 3.960 0.000 0.000 0.232 130 G HA3 0.185 4.145 3.960 0.000 0.000 0.232 130 G C 1.221 176.254 174.900 0.222 0.000 1.116 130 G CA 0.177 45.480 45.100 0.337 0.000 0.767 130 G HN 0.693 nan 8.290 nan 0.000 0.547 131 Q N 1.103 120.947 119.800 0.073 0.000 2.062 131 Q HA -0.261 4.079 4.340 0.000 0.000 0.209 131 Q C 2.255 178.229 176.000 -0.043 0.000 0.996 131 Q CA 2.573 58.351 55.803 -0.041 0.000 0.859 131 Q CB -1.484 27.242 28.738 -0.021 0.000 0.920 131 Q HN 0.315 nan 8.270 nan 0.000 0.415 132 T N -1.934 112.573 114.554 -0.077 0.000 2.849 132 T HA -0.146 4.204 4.350 0.000 0.000 0.270 132 T C 1.373 175.956 174.700 -0.195 0.000 1.066 132 T CA 1.257 63.282 62.100 -0.125 0.000 1.130 132 T CB -0.442 68.230 68.868 -0.327 0.000 0.864 132 T HN 0.328 nan 8.240 nan 0.000 0.481 133 F N 2.195 122.192 119.950 0.078 0.000 2.163 133 F HA 0.371 4.898 4.527 -0.000 0.000 0.297 133 F C 2.962 178.797 175.800 0.059 0.000 1.094 133 F CA 0.303 58.345 58.000 0.070 0.000 1.290 133 F CB -1.159 37.879 39.000 0.064 0.000 1.017 133 F HN 0.260 nan 8.300 nan 0.000 0.483 134 A N -0.919 122.009 122.820 0.180 0.000 1.898 134 A HA -0.200 4.120 4.320 0.000 0.000 0.216 134 A C 2.083 179.700 177.584 0.055 0.000 1.181 134 A CA 1.259 53.340 52.037 0.073 0.000 0.620 134 A CB -1.497 17.491 19.000 -0.020 0.000 0.819 134 A HN 0.476 nan 8.150 nan 0.000 0.442 135 Y N 0.108 120.424 120.300 0.027 0.000 2.256 135 Y HA -0.187 4.363 4.550 -0.000 0.000 0.288 135 Y C 2.701 178.588 175.900 -0.021 0.000 1.155 135 Y CA 0.366 58.457 58.100 -0.015 0.000 1.203 135 Y CB -0.302 38.135 38.460 -0.039 0.000 0.980 135 Y HN 0.428 nan 8.280 nan 0.000 0.530 136 G N -0.245 108.652 108.800 0.161 0.000 2.511 136 G HA2 -0.273 3.687 3.960 0.000 0.000 0.216 136 G HA3 -0.273 3.687 3.960 0.000 0.000 0.216 136 G C 1.712 176.652 174.900 0.066 0.000 1.218 136 G CA 1.474 46.630 45.100 0.092 0.000 0.788 136 G HN 0.221 nan 8.290 nan 0.000 0.560 137 V N 0.706 120.659 119.914 0.066 0.000 2.250 137 V HA -0.202 3.918 4.120 0.000 0.000 0.250 137 V C 2.899 179.000 176.094 0.011 0.000 1.060 137 V CA 1.800 64.117 62.300 0.028 0.000 1.030 137 V CB -0.661 31.176 31.823 0.023 0.000 0.643 137 V HN 0.248 nan 8.190 nan 0.000 0.445 138 L N 0.164 121.397 121.223 0.018 0.000 1.971 138 L HA -0.223 4.117 4.340 0.000 0.000 0.215 138 L C 2.271 179.139 176.870 -0.004 0.000 1.072 138 L CA 2.175 57.002 54.840 -0.022 0.000 0.758 138 L CB -1.165 40.890 42.059 -0.007 0.000 0.889 138 L HN 0.355 nan 8.230 nan 0.000 0.433 139 D N -1.108 119.307 120.400 0.024 0.000 2.190 139 D HA -0.150 4.490 4.640 0.000 0.000 0.200 139 D C 2.186 178.494 176.300 0.014 0.000 0.992 139 D CA 1.599 55.601 54.000 0.003 0.000 0.854 139 D CB -0.043 40.748 40.800 -0.014 0.000 0.936 139 D HN 0.502 nan 8.370 nan 0.000 0.462 140 S N -1.039 114.667 115.700 0.011 0.000 2.535 140 S HA 0.087 4.557 4.470 0.000 0.000 0.214 140 S C 1.234 175.834 174.600 -0.001 0.000 0.980 140 S CA -0.137 58.066 58.200 0.005 0.000 0.907 140 S CB 0.260 63.459 63.200 -0.002 0.000 0.790 140 S HN 0.019 nan 8.310 nan 0.000 0.510 141 N N -0.181 118.515 118.700 -0.005 0.000 2.210 141 N HA 0.238 4.978 4.740 0.000 0.000 0.203 141 N C -0.512 174.961 175.510 -0.060 0.000 1.175 141 N CA -0.316 52.716 53.050 -0.031 0.000 0.894 141 N CB 0.073 38.539 38.487 -0.035 0.000 1.041 141 N HN 0.526 nan 8.380 nan 0.000 0.506 142 Y N 1.754 121.948 120.300 -0.177 0.000 2.442 142 Y HA 0.338 4.888 4.550 -0.000 0.000 0.330 142 Y C -0.455 175.377 175.900 -0.114 0.000 1.129 142 Y CA 0.044 58.000 58.100 -0.239 0.000 1.365 142 Y CB 0.333 38.609 38.460 -0.308 0.000 1.233 142 Y HN -0.275 nan 8.280 nan 0.000 0.529 143 K N 6.263 126.154 120.400 -0.848 0.000 2.464 143 K HA 0.096 4.416 4.320 0.000 0.000 0.253 143 K C -0.211 175.935 176.600 -0.757 0.000 0.933 143 K CA -0.694 55.261 56.287 -0.554 0.000 0.801 143 K CB 0.613 32.969 32.500 -0.240 0.000 1.271 143 K HN 0.840 nan 8.250 nan 0.000 0.430 144 W N 3.444 124.463 121.300 -0.468 0.000 2.402 144 W HA -0.080 4.580 4.660 -0.000 0.000 0.286 144 W C -0.407 176.097 176.519 -0.025 0.000 1.221 144 W CA 1.379 58.613 57.345 -0.185 0.000 1.257 144 W CB 0.516 29.974 29.460 -0.004 0.000 1.120 144 W HN 0.572 nan 8.180 nan 0.000 0.551 145 D N 1.927 122.328 120.400 0.002 0.000 2.344 145 D HA 0.016 4.656 4.640 0.000 0.000 0.242 145 D C 0.239 176.520 176.300 -0.032 0.000 1.159 145 D CA 0.220 54.222 54.000 0.003 0.000 0.859 145 D CB -0.001 40.847 40.800 0.080 0.000 0.925 145 D HN 0.051 nan 8.370 nan 0.000 0.510 146 L N 1.468 122.650 121.223 -0.069 0.000 2.483 146 L HA -0.042 4.298 4.340 0.000 0.000 0.276 146 L C 1.213 178.141 176.870 0.096 0.000 1.213 146 L CA 0.209 55.026 54.840 -0.039 0.000 0.843 146 L CB 0.830 42.786 42.059 -0.171 0.000 1.107 146 L HN -0.046 nan 8.230 nan 0.000 0.487 147 S N 1.995 117.724 115.700 0.048 0.000 2.624 147 S HA 0.202 4.672 4.470 0.000 0.000 0.263 147 S C 1.161 175.845 174.600 0.141 0.000 1.287 147 S CA -0.663 57.587 58.200 0.082 0.000 0.990 147 S CB 1.065 64.278 63.200 0.023 0.000 0.950 147 S HN 0.355 nan 8.310 nan 0.000 0.561 148 V N 1.306 121.309 119.914 0.148 0.000 2.307 148 V HA -0.123 3.997 4.120 0.000 0.000 0.245 148 V C 2.824 178.878 176.094 -0.067 0.000 1.045 148 V CA 2.203 64.555 62.300 0.086 0.000 1.024 148 V CB -1.172 30.654 31.823 0.006 0.000 0.651 148 V HN 1.045 nan 8.190 nan 0.000 0.449 149 E N 0.035 120.208 120.200 -0.045 0.000 2.070 149 E HA -0.304 4.046 4.350 0.000 0.000 0.197 149 E C 1.854 178.426 176.600 -0.046 0.000 1.004 149 E CA 1.910 58.271 56.400 -0.065 0.000 0.805 149 E CB -0.080 29.594 29.700 -0.043 0.000 0.744 149 E HN 0.593 nan 8.360 nan 0.000 0.451 150 D N -0.085 120.294 120.400 -0.035 0.000 2.117 150 D HA -0.090 4.550 4.640 0.000 0.000 0.198 150 D C 1.807 178.107 176.300 -0.001 0.000 0.982 150 D CA 1.314 55.307 54.000 -0.013 0.000 0.828 150 D CB -0.401 40.377 40.800 -0.037 0.000 0.967 150 D HN 0.283 nan 8.370 nan 0.000 0.464 151 A N 0.879 123.636 122.820 -0.104 0.000 1.865 151 A HA -0.172 4.148 4.320 0.000 0.000 0.217 151 A C 2.390 179.952 177.584 -0.036 0.000 1.191 151 A CA 1.142 53.082 52.037 -0.162 0.000 0.623 151 A CB -0.999 17.552 19.000 -0.749 0.000 0.826 151 A HN 0.230 nan 8.150 nan 0.000 0.444 152 L N -2.245 118.903 121.223 -0.126 0.000 2.043 152 L HA -0.261 4.079 4.340 0.000 0.000 0.212 152 L C 2.605 179.479 176.870 0.006 0.000 1.075 152 L CA 2.133 56.913 54.840 -0.101 0.000 0.752 152 L CB -0.578 41.366 42.059 -0.192 0.000 0.891 152 L HN 0.652 nan 8.230 nan 0.000 0.432 153 Y N -0.043 120.213 120.300 -0.072 0.000 2.184 153 Y HA -0.278 4.272 4.550 -0.000 0.000 0.290 153 Y C 2.406 178.301 175.900 -0.008 0.000 1.129 153 Y CA 1.418 59.489 58.100 -0.048 0.000 1.144 153 Y CB -0.075 38.346 38.460 -0.065 0.000 0.995 153 Y HN 0.031 nan 8.280 nan 0.000 0.513 154 L N 0.657 121.914 121.223 0.056 0.000 2.043 154 L HA -0.129 4.211 4.340 0.000 0.000 0.212 154 L C 2.264 179.131 176.870 -0.006 0.000 1.075 154 L CA 2.328 57.160 54.840 -0.012 0.000 0.752 154 L CB -1.403 40.646 42.059 -0.017 0.000 0.891 154 L HN 0.356 nan 8.230 nan 0.000 0.432 155 G N -0.883 107.992 108.800 0.125 0.000 2.637 155 G HA2 -0.342 3.618 3.960 0.000 0.000 0.215 155 G HA3 -0.342 3.618 3.960 0.000 0.000 0.215 155 G C 1.600 176.503 174.900 0.004 0.000 1.289 155 G CA 0.815 46.006 45.100 0.151 0.000 0.816 155 G HN 0.435 nan 8.290 nan 0.000 0.580 156 K N 0.089 120.462 120.400 -0.043 0.000 2.148 156 K HA -0.319 4.001 4.320 0.000 0.000 0.213 156 K C 2.554 179.061 176.600 -0.154 0.000 1.050 156 K CA 2.128 58.370 56.287 -0.076 0.000 0.932 156 K CB -0.149 32.283 32.500 -0.114 0.000 0.717 156 K HN 0.190 nan 8.250 nan 0.000 0.462 157 R N 0.691 120.995 120.500 -0.326 0.000 2.073 157 R HA -0.017 4.323 4.340 0.000 0.000 0.234 157 R C 2.194 178.443 176.300 -0.085 0.000 1.134 157 R CA 2.191 58.111 56.100 -0.300 0.000 0.952 157 R CB -0.697 29.313 30.300 -0.484 0.000 0.850 157 R HN 0.156 nan 8.270 nan 0.000 0.433 158 S N 0.449 116.121 115.700 -0.048 0.000 2.383 158 S HA -0.086 4.384 4.470 0.000 0.000 0.229 158 S C 1.794 176.430 174.600 0.059 0.000 1.030 158 S CA 1.278 59.492 58.200 0.024 0.000 1.002 158 S CB -0.239 62.981 63.200 0.034 0.000 0.829 158 S HN 0.236 nan 8.310 nan 0.000 0.467 159 I N 0.974 121.570 120.570 0.043 0.000 2.252 159 I HA -0.090 4.080 4.170 0.000 0.000 0.245 159 I C 2.274 178.430 176.117 0.064 0.000 1.102 159 I CA 0.866 62.200 61.300 0.056 0.000 1.385 159 I CB -1.069 36.961 38.000 0.050 0.000 1.064 159 I HN 0.284 nan 8.210 nan 0.000 0.414 160 L N 1.676 122.935 121.223 0.060 0.000 2.043 160 L HA -0.189 4.151 4.340 0.000 0.000 0.212 160 L C 2.651 179.623 176.870 0.170 0.000 1.075 160 L CA 2.222 57.117 54.840 0.092 0.000 0.752 160 L CB -0.790 41.330 42.059 0.103 0.000 0.891 160 L HN 0.202 nan 8.230 nan 0.000 0.432 161 A N -0.590 122.356 122.820 0.210 0.000 1.892 161 A HA -0.207 4.113 4.320 0.000 0.000 0.218 161 A C 2.442 180.120 177.584 0.156 0.000 1.188 161 A CA 2.337 54.538 52.037 0.273 0.000 0.631 161 A CB -1.274 17.853 19.000 0.212 0.000 0.822 161 A HN 0.612 nan 8.150 nan 0.000 0.447 162 A N -0.280 122.619 122.820 0.131 0.000 1.832 162 A HA 0.179 4.499 4.320 0.000 0.000 0.214 162 A C 2.581 180.109 177.584 -0.094 0.000 1.200 162 A CA 2.373 54.449 52.037 0.064 0.000 0.610 162 A CB -1.380 17.720 19.000 0.166 0.000 0.842 162 A HN 1.307 nan 8.150 nan 0.000 0.444 163 A N -0.800 122.003 122.820 -0.027 0.000 1.985 163 A HA -0.343 3.977 4.320 0.000 0.000 0.223 163 A C 2.052 179.548 177.584 -0.148 0.000 1.189 163 A CA 2.777 54.769 52.037 -0.075 0.000 0.658 163 A CB -1.019 17.953 19.000 -0.046 0.000 0.820 163 A HN 0.829 nan 8.150 nan 0.000 0.464 164 H N -0.824 118.089 119.070 -0.262 0.000 2.276 164 H HA 0.002 4.558 4.556 -0.000 0.000 0.301 164 H C 2.296 177.389 175.328 -0.392 0.000 1.073 164 H CA 1.959 57.784 56.048 -0.371 0.000 1.311 164 H CB -0.027 29.544 29.762 -0.318 0.000 1.379 164 H HN 0.281 nan 8.280 nan 0.000 0.494 165 R N 0.498 120.636 120.500 -0.603 0.000 2.075 165 R HA -0.001 4.339 4.340 0.000 0.000 0.226 165 R C 0.144 176.016 176.300 -0.712 0.000 1.114 165 R CA 0.718 56.308 56.100 -0.850 0.000 0.972 165 R CB -0.827 28.617 30.300 -1.427 0.000 0.869 165 R HN 0.392 nan 8.270 nan 0.000 0.437 166 D N 0.340 120.355 120.400 -0.643 0.000 2.348 166 D HA 0.147 4.787 4.640 0.000 0.000 0.253 166 D C 0.712 176.844 176.300 -0.280 0.000 1.161 166 D CA 0.114 53.953 54.000 -0.270 0.000 0.876 166 D CB 1.428 42.221 40.800 -0.012 0.000 1.160 166 D HN 0.118 nan 8.370 nan 0.000 0.459 167 A N 3.845 126.439 122.820 -0.376 0.000 2.067 167 A HA -0.154 4.166 4.320 0.000 0.000 0.219 167 A C 1.092 178.403 177.584 -0.455 0.000 1.158 167 A CA 0.945 52.692 52.037 -0.483 0.000 0.661 167 A CB -0.483 18.123 19.000 -0.656 0.000 0.801 167 A HN 0.675 nan 8.150 nan 0.000 0.452 168 Y N 0.256 120.533 120.300 -0.038 0.000 2.466 168 Y HA 0.289 4.839 4.550 0.000 0.000 0.272 168 Y C 0.601 176.481 175.900 -0.033 0.000 1.169 168 Y CA -0.616 57.466 58.100 -0.030 0.000 1.285 168 Y CB -0.152 38.306 38.460 -0.003 0.000 1.078 168 Y HN 0.086 nan 8.280 nan 0.000 0.523 169 S N -0.693 115.031 115.700 0.041 0.000 2.532 169 S HA 0.845 5.315 4.470 0.000 0.000 0.301 169 S C 0.381 174.958 174.600 -0.038 0.000 1.083 169 S CA -0.216 57.996 58.200 0.020 0.000 1.025 169 S CB 2.105 65.325 63.200 0.033 0.000 1.056 169 S HN 0.479 nan 8.310 nan 0.000 0.494 170 G N 0.005 108.788 108.800 -0.029 0.000 2.356 170 G HA2 0.498 4.458 3.960 0.000 0.000 0.266 170 G HA3 0.498 4.458 3.960 0.000 0.000 0.266 170 G C 0.256 175.134 174.900 -0.038 0.000 1.312 170 G CA 0.256 45.325 45.100 -0.053 0.000 0.922 170 G HN 1.728 nan 8.290 nan 0.000 0.480 171 G N -0.878 107.892 108.800 -0.049 0.000 5.347 171 G HA2 0.283 4.243 3.960 0.000 0.000 0.299 171 G HA3 0.283 4.243 3.960 0.000 0.000 0.299 171 G C 0.879 175.773 174.900 -0.011 0.000 1.492 171 G CA 1.912 46.992 45.100 -0.034 0.000 0.991 171 G HN 2.860 nan 8.290 nan 0.000 0.749 172 S N -1.539 114.165 115.700 0.005 0.000 2.615 172 S HA 0.718 5.188 4.470 0.000 0.000 0.269 172 S C -1.082 173.540 174.600 0.038 0.000 1.161 172 S CA -0.041 58.176 58.200 0.028 0.000 0.817 172 S CB 2.248 65.465 63.200 0.027 0.000 1.131 172 S HN 1.530 nan 8.310 nan 0.000 0.467 173 V N 1.499 121.448 119.914 0.058 0.000 2.513 173 V HA 0.534 4.654 4.120 0.000 0.000 0.299 173 V C -0.402 175.705 176.094 0.022 0.000 1.035 173 V CA -0.723 61.617 62.300 0.067 0.000 0.889 173 V CB 1.214 33.105 31.823 0.113 0.000 0.988 173 V HN 0.934 nan 8.190 nan 0.000 0.440 174 N N 3.496 122.239 118.700 0.072 0.000 2.372 174 N HA 0.695 5.435 4.740 0.000 0.000 0.291 174 N C -1.276 174.332 175.510 0.163 0.000 1.024 174 N CA -0.575 52.548 53.050 0.122 0.000 0.873 174 N CB 1.861 40.507 38.487 0.266 0.000 1.206 174 N HN 0.541 nan 8.380 nan 0.000 0.486 175 L N 2.712 123.947 121.223 0.019 0.000 2.346 175 L HA 0.570 4.910 4.340 0.000 0.000 0.274 175 L C -1.350 175.546 176.870 0.043 0.000 1.007 175 L CA -0.741 54.146 54.840 0.078 0.000 0.818 175 L CB 1.106 43.191 42.059 0.044 0.000 1.284 175 L HN 0.535 nan 8.230 nan 0.000 0.424 176 Y N 0.467 120.867 120.300 0.166 0.000 2.504 176 Y HA 0.351 4.901 4.550 -0.000 0.000 0.344 176 Y C -0.647 175.450 175.900 0.329 0.000 1.023 176 Y CA -0.725 57.532 58.100 0.262 0.000 1.020 176 Y CB 1.888 40.434 38.460 0.142 0.000 1.282 176 Y HN 0.461 nan 8.280 nan 0.000 0.454 177 H N 2.256 121.615 119.070 0.481 0.000 2.589 177 H HA 0.710 5.266 4.556 0.000 0.000 0.335 177 H C -1.794 173.774 175.328 0.401 0.000 1.019 177 H CA -0.896 55.385 56.048 0.389 0.000 1.213 177 H CB 1.271 31.291 29.762 0.430 0.000 1.472 177 H HN 0.496 nan 8.280 nan 0.000 0.508 178 V N 5.866 126.059 119.914 0.465 0.000 2.347 178 V HA 0.192 4.312 4.120 0.000 0.000 0.280 178 V C 0.540 176.790 176.094 0.260 0.000 1.021 178 V CA -0.427 62.072 62.300 0.331 0.000 0.847 178 V CB 1.097 33.127 31.823 0.346 0.000 0.990 178 V HN 0.904 nan 8.190 nan 0.000 0.444 179 T N 0.246 114.861 114.554 0.102 0.000 2.938 179 T HA 0.395 4.745 4.350 0.000 0.000 0.285 179 T C 0.886 175.564 174.700 -0.038 0.000 1.028 179 T CA -0.443 61.709 62.100 0.086 0.000 1.005 179 T CB 1.912 70.671 68.868 -0.180 0.000 1.157 179 T HN 0.617 nan 8.240 nan 0.000 0.550 180 E N 0.037 119.859 120.200 -0.631 0.000 2.265 180 E HA -0.104 4.246 4.350 0.000 0.000 0.196 180 E C -0.143 176.380 176.600 -0.128 0.000 0.996 180 E CA 0.810 56.815 56.400 -0.658 0.000 0.832 180 E CB 0.081 29.219 29.700 -0.935 0.000 0.756 180 E HN 0.600 nan 8.360 nan 0.000 0.491 184 W N -0.162 121.067 121.300 -0.117 0.000 2.509 184 W HA 0.807 5.467 4.660 0.000 0.000 0.351 184 W C -0.869 175.661 176.519 0.017 0.000 1.107 184 W CA -1.318 56.040 57.345 0.022 0.000 1.264 184 W CB 0.777 30.329 29.460 0.153 0.000 1.312 184 W HN 0.351 nan 8.180 nan 0.000 0.608 185 I N 2.797 123.611 120.570 0.405 0.000 2.436 185 I HA 0.144 4.314 4.170 0.000 0.000 0.289 185 I C -1.049 175.219 176.117 0.253 0.000 1.010 185 I CA -1.082 60.335 61.300 0.194 0.000 1.098 185 I CB 1.539 39.531 38.000 -0.012 0.000 1.266 185 I HN 0.404 nan 8.210 nan 0.000 0.434 186 Y N 5.766 126.076 120.300 0.018 0.000 2.377 186 Y HA 0.194 4.744 4.550 -0.000 0.000 0.330 186 Y C 0.524 176.168 175.900 -0.427 0.000 1.108 186 Y CA 0.177 58.055 58.100 -0.370 0.000 1.308 186 Y CB 0.392 38.677 38.460 -0.293 0.000 1.216 186 Y HN 0.410 nan 8.280 nan 0.000 0.518 187 H N 4.873 123.530 119.070 -0.690 0.000 2.481 187 H HA 0.317 4.873 4.556 0.000 0.000 0.273 187 H C 0.720 175.639 175.328 -0.683 0.000 1.145 187 H CA 0.416 56.178 56.048 -0.477 0.000 0.964 187 H CB -0.054 29.616 29.762 -0.153 0.000 1.722 187 H HN 0.964 nan 8.280 nan 0.000 0.573 188 G N 1.776 109.759 108.800 -1.362 0.000 2.758 188 G HA2 -0.252 3.708 3.960 0.000 0.000 0.686 188 G HA3 -0.252 3.708 3.960 0.000 0.000 0.686 188 G C -0.475 173.866 174.900 -0.933 0.000 1.389 188 G CA -0.498 43.999 45.100 -1.005 0.000 0.845 188 G HN 0.481 nan 8.290 nan 0.000 0.572 189 N N 0.563 118.937 118.700 -0.544 0.000 2.408 189 N HA 0.419 5.159 4.740 0.000 0.000 0.280 189 N C -0.962 174.294 175.510 -0.423 0.000 1.002 189 N CA -0.587 52.254 53.050 -0.349 0.000 0.907 189 N CB 0.691 39.170 38.487 -0.014 0.000 1.161 189 N HN 0.577 nan 8.380 nan 0.000 0.488 190 H N 1.824 120.904 119.070 0.018 0.000 2.685 190 H HA 0.126 4.682 4.556 0.000 0.000 0.307 190 H C -0.786 174.555 175.328 0.021 0.000 1.017 190 H CA -0.627 55.431 56.048 0.017 0.000 1.237 190 H CB 0.651 30.417 29.762 0.007 0.000 1.409 190 H HN 0.664 nan 8.280 nan 0.000 0.488 191 D N 2.769 123.244 120.400 0.125 0.000 2.502 191 D HA -0.063 4.577 4.640 0.000 0.000 0.249 191 D C 1.095 177.438 176.300 0.071 0.000 1.188 191 D CA 0.011 54.057 54.000 0.077 0.000 0.890 191 D CB 1.005 41.847 40.800 0.070 0.000 1.140 191 D HN 0.193 nan 8.370 nan 0.000 0.505 192 V N 4.465 124.400 119.914 0.035 0.000 2.469 192 V HA -0.170 3.950 4.120 0.000 0.000 0.251 192 V C 2.369 178.446 176.094 -0.028 0.000 1.064 192 V CA 2.060 64.362 62.300 0.004 0.000 1.066 192 V CB -1.011 30.790 31.823 -0.037 0.000 0.667 192 V HN 0.835 nan 8.190 nan 0.000 0.461 193 G N 0.333 109.118 108.800 -0.025 0.000 2.628 193 G HA2 -0.298 3.662 3.960 0.000 0.000 0.217 193 G HA3 -0.298 3.662 3.960 0.000 0.000 0.217 193 G C 1.394 176.319 174.900 0.042 0.000 1.240 193 G CA 1.175 46.258 45.100 -0.028 0.000 0.792 193 G HN 0.583 nan 8.290 nan 0.000 0.593 194 E N 0.037 120.314 120.200 0.128 0.000 2.110 194 E HA -0.101 4.249 4.350 0.000 0.000 0.193 194 E C 2.421 179.113 176.600 0.154 0.000 0.988 194 E CA 0.808 57.329 56.400 0.201 0.000 0.804 194 E CB -0.230 29.561 29.700 0.152 0.000 0.745 194 E HN 0.319 nan 8.360 nan 0.000 0.458 195 L N 0.745 122.021 121.223 0.089 0.000 2.042 195 L HA -0.175 4.165 4.340 0.000 0.000 0.210 195 L C 2.096 178.979 176.870 0.021 0.000 1.076 195 L CA 1.564 56.436 54.840 0.053 0.000 0.749 195 L CB -0.549 41.536 42.059 0.043 0.000 0.893 195 L HN 0.088 nan 8.230 nan 0.000 0.432 196 F N -0.772 119.054 119.950 -0.205 0.000 2.043 196 F HA -0.306 4.221 4.527 -0.000 0.000 0.297 196 F C 1.962 177.615 175.800 -0.246 0.000 1.121 196 F CA 2.230 59.996 58.000 -0.391 0.000 1.199 196 F CB -0.626 37.918 39.000 -0.760 0.000 0.968 196 F HN 0.154 nan 8.300 nan 0.000 0.478 197 W N 0.838 122.131 121.300 -0.013 0.000 2.332 197 W HA -0.233 4.427 4.660 -0.000 0.000 0.321 197 W C 2.709 179.158 176.519 -0.116 0.000 1.219 197 W CA 1.430 58.730 57.345 -0.075 0.000 1.277 197 W CB -0.720 28.767 29.460 0.045 0.000 1.161 197 W HN -0.042 nan 8.180 nan 0.000 0.476 198 K N 0.702 121.216 120.400 0.188 0.000 1.988 198 K HA -0.281 4.039 4.320 0.000 0.000 0.221 198 K C 1.734 178.354 176.600 0.034 0.000 1.053 198 K CA 2.737 59.079 56.287 0.092 0.000 0.959 198 K CB -0.834 31.711 32.500 0.075 0.000 0.728 198 K HN -0.006 nan 8.250 nan 0.000 0.447 199 V N 2.010 121.926 119.914 0.004 0.000 2.317 199 V HA -0.325 3.795 4.120 0.000 0.000 0.251 199 V C 2.607 178.685 176.094 -0.026 0.000 1.065 199 V CA 2.410 64.718 62.300 0.013 0.000 1.049 199 V CB -0.701 31.131 31.823 0.015 0.000 0.651 199 V HN 0.495 nan 8.190 nan 0.000 0.450 200 K N 0.033 120.354 120.400 -0.132 0.000 2.009 200 K HA -0.295 4.025 4.320 0.000 0.000 0.210 200 K C 2.311 178.900 176.600 -0.018 0.000 1.049 200 K CA 2.328 58.550 56.287 -0.109 0.000 0.929 200 K CB -0.231 32.124 32.500 -0.241 0.000 0.714 200 K HN 0.641 nan 8.250 nan 0.000 0.440 201 E N 0.537 120.746 120.200 0.014 0.000 2.017 201 E HA -0.225 4.125 4.350 0.000 0.000 0.193 201 E C 1.766 178.368 176.600 0.002 0.000 0.997 201 E CA 1.665 58.077 56.400 0.020 0.000 0.804 201 E CB 0.008 29.726 29.700 0.030 0.000 0.757 201 E HN 0.383 nan 8.360 nan 0.000 0.448 202 E N -0.114 120.087 120.200 0.001 0.000 2.204 202 E HA -0.193 4.157 4.350 0.000 0.000 0.195 202 E C 1.898 178.485 176.600 -0.021 0.000 0.990 202 E CA 1.038 57.431 56.400 -0.013 0.000 0.821 202 E CB 0.049 29.741 29.700 -0.014 0.000 0.750 202 E HN 0.339 nan 8.360 nan 0.000 0.477 203 E N -1.278 118.915 120.200 -0.013 0.000 2.340 203 E HA 0.023 4.373 4.350 0.000 0.000 0.198 203 E C 1.118 177.695 176.600 -0.037 0.000 0.961 203 E CA 0.555 56.941 56.400 -0.022 0.000 0.905 203 E CB 0.567 30.265 29.700 -0.003 0.000 0.884 203 E HN 0.266 nan 8.360 nan 0.000 0.491 204 G N 1.216 109.997 108.800 -0.032 0.000 2.199 204 G HA2 -0.332 3.628 3.960 0.000 0.000 0.254 204 G HA3 -0.332 3.628 3.960 0.000 0.000 0.254 204 G C 0.469 175.340 174.900 -0.048 0.000 0.982 204 G CA 0.594 45.677 45.100 -0.028 0.000 0.632 204 G HN 0.460 nan 8.290 nan 0.000 0.529 205 S N -0.717 114.922 115.700 -0.101 0.000 2.641 205 S HA 0.626 5.096 4.470 0.000 0.000 0.261 205 S C 0.687 175.203 174.600 -0.140 0.000 1.257 205 S CA 0.425 58.497 58.200 -0.213 0.000 0.983 205 S CB 0.524 63.477 63.200 -0.412 0.000 0.990 205 S HN 1.299 nan 8.310 nan 0.000 0.572 206 F N -0.490 119.418 119.950 -0.071 0.000 3.091 206 F HA -0.191 4.336 4.527 -0.000 0.000 0.288 206 F C 1.205 177.010 175.800 0.007 0.000 0.907 206 F CA 0.421 58.390 58.000 -0.051 0.000 1.028 206 F CB -2.746 36.125 39.000 -0.216 0.000 1.022 206 F HN 0.811 nan 8.300 nan 0.000 0.665 207 N N 0.879 119.650 118.700 0.117 0.000 2.094 207 N HA -0.246 4.494 4.740 0.000 0.000 0.191 207 N C 1.733 177.328 175.510 0.140 0.000 1.023 207 N CA 2.000 55.111 53.050 0.103 0.000 0.857 207 N CB -0.230 38.290 38.487 0.054 0.000 1.013 207 N HN 0.448 nan 8.380 nan 0.000 0.426 208 N N -0.353 118.441 118.700 0.158 0.000 2.137 208 N HA -0.111 4.629 4.740 0.000 0.000 0.190 208 N C -0.526 175.095 175.510 0.184 0.000 1.017 208 N CA 0.583 53.727 53.050 0.157 0.000 0.859 208 N CB -0.134 38.451 38.487 0.165 0.000 1.002 208 N HN 0.034 nan 8.380 nan 0.000 0.428 209 V N 1.641 121.705 119.914 0.251 0.000 2.637 209 V HA 0.093 4.213 4.120 0.000 0.000 0.296 209 V C 0.677 176.933 176.094 0.271 0.000 1.046 209 V CA -0.154 62.307 62.300 0.269 0.000 1.066 209 V CB 0.910 32.944 31.823 0.353 0.000 0.968 209 V HN 0.098 nan 8.190 nan 0.000 0.483 210 I N 3.378 124.099 120.570 0.252 0.000 2.385 210 I HA 0.776 4.946 4.170 0.000 0.000 0.294 210 I C 0.696 176.983 176.117 0.283 0.000 0.988 210 I CA 0.256 61.685 61.300 0.215 0.000 1.265 210 I CB 1.616 39.697 38.000 0.135 0.000 1.388 210 I HN 0.845 nan 8.210 nan 0.000 0.480 211 G N 0.000 108.902 108.800 0.169 0.000 5.446 211 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 211 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 211 G CA 0.000 45.077 45.100 -0.038 0.000 0.502 211 G HN 0.000 nan 8.290 nan 0.000 0.925