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 3bwu_1_C DATA FIRST_RESID 1 DATA SEQUENCE GVALGATRVI YPAGQKQEQL AVTNNDENST YLIQSWVENA DGVKDGRFIV DATA SEQUENCE TPPLFAMKGK KENTLRILDA TNNQLPQDRE SLFWMNVKAI PSMDXXXXXE DATA SEQUENCE NTLQLAIISR IKLYYRPAKL ALPPDQAAEK LRFRRSANSL TLINPTPYYL DATA SEQUENCE TVTELNAGTR VLENALVPPM GESTVKLPSD AGSNITYRTI NDYGALTPKM DATA SEQUENCE TGVME 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.728 174.900 -0.287 0.000 0.946 1 G CA 0.000 45.021 45.100 -0.131 0.000 0.502 2 V N 0.230 119.901 119.914 -0.406 0.000 2.483 2 V HA 0.836 4.957 4.120 0.000 0.000 0.295 2 V C 0.574 176.573 176.094 -0.159 0.000 1.035 2 V CA 0.103 62.220 62.300 -0.305 0.000 0.896 2 V CB 1.216 32.806 31.823 -0.390 0.000 0.986 2 V HN 1.511 nan 8.190 nan 0.000 0.447 3 A N 4.865 127.624 122.820 -0.100 0.000 2.454 3 A HA 0.910 5.230 4.320 0.000 0.000 0.302 3 A C -1.056 176.501 177.584 -0.044 0.000 1.079 3 A CA -0.692 51.308 52.037 -0.062 0.000 0.731 3 A CB 1.341 20.316 19.000 -0.041 0.000 1.299 3 A HN 0.735 nan 8.150 nan 0.000 0.413 4 L N 0.825 122.026 121.223 -0.036 0.000 2.360 4 L HA 0.539 4.879 4.340 0.000 0.000 0.271 4 L C 1.462 178.323 176.870 -0.015 0.000 1.057 4 L CA -0.477 54.348 54.840 -0.024 0.000 0.803 4 L CB 1.564 43.604 42.059 -0.032 0.000 1.207 4 L HN 0.921 nan 8.230 nan 0.000 0.445 5 G N 0.582 109.377 108.800 -0.008 0.000 2.985 5 G HA2 0.425 4.385 3.960 0.000 0.000 0.209 5 G HA3 0.425 4.385 3.960 0.000 0.000 0.209 5 G C 0.244 175.143 174.900 -0.003 0.000 1.165 5 G CA 0.636 45.734 45.100 -0.004 0.000 0.776 5 G HN 0.666 nan 8.290 nan 0.000 0.541 6 A N -1.123 121.691 122.820 -0.009 0.000 2.606 6 A HA 0.642 4.962 4.320 0.000 0.000 0.293 6 A C 0.626 178.198 177.584 -0.019 0.000 1.082 6 A CA 0.355 52.386 52.037 -0.010 0.000 0.685 6 A CB 0.726 19.716 19.000 -0.017 0.000 1.284 6 A HN 0.362 nan 8.150 nan 0.000 0.408 7 T N -1.809 112.735 114.554 -0.017 0.000 3.023 7 T HA 0.354 4.704 4.350 0.000 0.000 0.253 7 T C 0.512 175.179 174.700 -0.055 0.000 1.038 7 T CA 0.353 62.440 62.100 -0.022 0.000 0.962 7 T CB -0.229 68.638 68.868 -0.002 0.000 1.018 7 T HN 1.083 nan 8.240 nan 0.000 0.521 8 R N -0.333 120.121 120.500 -0.077 0.000 2.716 8 R HA 0.665 5.005 4.340 0.000 0.000 0.271 8 R C -2.408 173.814 176.300 -0.129 0.000 1.028 8 R CA -0.794 55.215 56.100 -0.152 0.000 0.883 8 R CB 1.173 31.358 30.300 -0.191 0.000 1.250 8 R HN 0.037 nan 8.270 nan 0.000 0.465 9 V N 2.444 122.253 119.914 -0.175 0.000 2.483 9 V HA 0.406 4.526 4.120 0.000 0.000 0.297 9 V C -0.214 175.831 176.094 -0.082 0.000 1.027 9 V CA -0.972 61.262 62.300 -0.109 0.000 0.855 9 V CB 1.795 33.562 31.823 -0.094 0.000 0.995 9 V HN 0.544 nan 8.190 nan 0.000 0.424 10 I N 4.664 125.217 120.570 -0.028 0.000 2.315 10 I HA 0.311 4.481 4.170 0.000 0.000 0.291 10 I C -0.556 175.587 176.117 0.044 0.000 1.006 10 I CA -0.444 60.882 61.300 0.043 0.000 1.265 10 I CB 0.732 38.738 38.000 0.010 0.000 1.387 10 I HN 0.667 nan 8.210 nan 0.000 0.475 11 Y N 8.628 128.925 120.300 -0.005 0.000 2.478 11 Y HA 0.414 4.964 4.550 0.000 0.000 0.329 11 Y C -2.251 173.662 175.900 0.022 0.000 0.967 11 Y CA -2.256 55.859 58.100 0.025 0.000 1.255 11 Y CB 1.361 39.833 38.460 0.020 0.000 1.103 11 Y HN 0.420 nan 8.280 nan 0.000 0.497 12 P HA 0.145 nan 4.420 nan 0.000 0.276 12 P C -0.827 176.557 177.300 0.140 0.000 1.235 12 P CA -0.137 62.982 63.100 0.033 0.000 0.772 12 P CB 0.982 32.668 31.700 -0.025 0.000 0.871 13 A N 3.209 126.027 122.820 -0.004 0.000 2.540 13 A HA 0.415 4.735 4.320 0.000 0.000 0.239 13 A C 1.567 179.248 177.584 0.161 0.000 1.061 13 A CA 1.019 53.126 52.037 0.117 0.000 0.758 13 A CB -1.290 17.702 19.000 -0.012 0.000 0.991 13 A HN 0.852 nan 8.150 nan 0.000 0.502 14 G N 0.497 109.433 108.800 0.227 0.000 2.279 14 G HA2 -0.193 3.767 3.960 0.000 0.000 0.223 14 G HA3 -0.193 3.767 3.960 0.000 0.000 0.223 14 G C 0.284 175.269 174.900 0.142 0.000 1.015 14 G CA 0.212 45.401 45.100 0.147 0.000 0.621 14 G HN 0.874 nan 8.290 nan 0.000 0.506 15 Q N 0.890 120.786 119.800 0.160 0.000 2.337 15 Q HA 0.303 4.643 4.340 0.000 0.000 0.270 15 Q C 1.095 177.203 176.000 0.180 0.000 1.002 15 Q CA -0.032 55.809 55.803 0.064 0.000 0.888 15 Q CB 1.211 29.838 28.738 -0.186 0.000 1.222 15 Q HN 0.280 nan 8.270 nan 0.000 0.400 16 K N 1.279 121.744 120.400 0.108 0.000 2.103 16 K HA -0.099 4.221 4.320 0.000 0.000 0.204 16 K C 0.898 177.615 176.600 0.196 0.000 1.052 16 K CA 1.127 57.495 56.287 0.136 0.000 0.945 16 K CB 0.219 32.762 32.500 0.072 0.000 0.722 16 K HN 0.778 nan 8.250 nan 0.000 0.443 17 Q N -0.659 119.214 119.800 0.122 0.000 2.482 17 Q HA 0.419 4.759 4.340 0.000 0.000 0.286 17 Q C -1.190 174.773 176.000 -0.061 0.000 1.007 17 Q CA -0.902 54.984 55.803 0.139 0.000 0.801 17 Q CB 1.997 30.792 28.738 0.094 0.000 1.455 17 Q HN -0.266 nan 8.270 nan 0.000 0.398 18 E N 0.875 121.070 120.200 -0.009 0.000 2.336 18 E HA 0.412 4.762 4.350 0.000 0.000 0.267 18 E C -1.216 175.386 176.600 0.003 0.000 0.906 18 E CA -0.795 55.546 56.400 -0.098 0.000 0.781 18 E CB 2.292 31.881 29.700 -0.186 0.000 1.261 18 E HN 0.571 nan 8.360 nan 0.000 0.436 19 Q N 0.527 120.317 119.800 -0.018 0.000 2.306 19 Q HA 0.663 5.003 4.340 0.000 0.000 0.265 19 Q C -1.084 174.915 176.000 -0.001 0.000 1.022 19 Q CA -0.763 55.040 55.803 -0.001 0.000 0.853 19 Q CB 2.083 30.815 28.738 -0.010 0.000 1.327 19 Q HN 0.244 nan 8.270 nan 0.000 0.449 20 L N 0.893 122.121 121.223 0.008 0.000 2.476 20 L HA 0.830 5.170 4.340 0.000 0.000 0.269 20 L C -1.414 175.465 176.870 0.015 0.000 0.965 20 L CA -0.482 54.361 54.840 0.006 0.000 0.845 20 L CB 1.714 43.775 42.059 0.003 0.000 1.259 20 L HN 0.722 nan 8.230 nan 0.000 0.403 21 A N 4.508 127.334 122.820 0.010 0.000 2.354 21 A HA 0.720 5.040 4.320 0.000 0.000 0.269 21 A C -0.824 176.776 177.584 0.027 0.000 1.109 21 A CA -0.355 51.691 52.037 0.016 0.000 0.800 21 A CB 0.725 19.729 19.000 0.007 0.000 1.045 21 A HN 0.593 nan 8.150 nan 0.000 0.489 22 V N 2.423 122.368 119.914 0.052 0.000 2.487 22 V HA 0.627 4.747 4.120 0.000 0.000 0.298 22 V C 0.065 176.191 176.094 0.054 0.000 1.028 22 V CA -0.148 62.189 62.300 0.062 0.000 0.860 22 V CB 1.753 33.662 31.823 0.143 0.000 0.991 22 V HN 1.103 nan 8.190 nan 0.000 0.427 23 T N 0.694 115.256 114.554 0.014 0.000 2.848 23 T HA 0.544 4.895 4.350 0.000 0.000 0.285 23 T C -0.702 173.987 174.700 -0.019 0.000 0.995 23 T CA -0.765 61.342 62.100 0.012 0.000 0.970 23 T CB 1.740 70.611 68.868 0.005 0.000 0.976 23 T HN 0.475 nan 8.240 nan 0.000 0.441 24 N N 2.261 120.967 118.700 0.010 0.000 2.419 24 N HA 0.279 5.019 4.740 0.000 0.000 0.277 24 N C 0.474 176.007 175.510 0.039 0.000 1.006 24 N CA -0.847 52.206 53.050 0.005 0.000 0.923 24 N CB 1.117 39.666 38.487 0.103 0.000 1.140 24 N HN 0.768 nan 8.380 nan 0.000 0.488 25 N N 1.415 120.133 118.700 0.029 0.000 2.230 25 N HA 0.037 4.777 4.740 0.000 0.000 0.202 25 N C -0.910 174.635 175.510 0.058 0.000 1.119 25 N CA -0.161 52.911 53.050 0.036 0.000 0.851 25 N CB 0.191 38.689 38.487 0.018 0.000 0.990 25 N HN 0.401 nan 8.380 nan 0.000 0.497 26 D N 1.328 121.787 120.400 0.097 0.000 2.441 26 D HA 0.057 4.698 4.640 0.000 0.000 0.231 26 D C 0.937 177.291 176.300 0.091 0.000 1.073 26 D CA -0.393 53.669 54.000 0.103 0.000 0.850 26 D CB 1.193 42.085 40.800 0.154 0.000 1.062 26 D HN 0.338 nan 8.370 nan 0.000 0.524 27 E N 2.455 122.690 120.200 0.059 0.000 2.265 27 E HA -0.184 4.166 4.350 0.000 0.000 0.196 27 E C 0.255 176.876 176.600 0.035 0.000 0.996 27 E CA 0.725 57.153 56.400 0.045 0.000 0.832 27 E CB 0.020 29.740 29.700 0.032 0.000 0.756 27 E HN 0.203 nan 8.360 nan 0.000 0.491 28 N N 0.339 119.057 118.700 0.030 0.000 2.268 28 N HA 0.125 4.866 4.740 0.000 0.000 0.204 28 N C -0.739 174.762 175.510 -0.016 0.000 1.124 28 N CA 0.107 53.162 53.050 0.008 0.000 0.838 28 N CB 1.150 39.641 38.487 0.006 0.000 0.994 28 N HN -0.032 nan 8.380 nan 0.000 0.489 29 S N -0.637 115.057 115.700 -0.010 0.000 2.566 29 S HA 0.584 5.054 4.470 0.000 0.000 0.298 29 S C -0.216 174.306 174.600 -0.130 0.000 1.083 29 S CA -0.492 57.636 58.200 -0.120 0.000 0.978 29 S CB 2.536 65.660 63.200 -0.126 0.000 1.073 29 S HN -0.066 nan 8.310 nan 0.000 0.491 30 T N 2.443 116.825 114.554 -0.287 0.000 2.848 30 T HA 0.598 4.949 4.350 0.000 0.000 0.285 30 T C -1.582 172.896 174.700 -0.370 0.000 0.995 30 T CA -0.300 61.696 62.100 -0.173 0.000 0.970 30 T CB 0.535 69.354 68.868 -0.081 0.000 0.976 30 T HN 0.454 nan 8.240 nan 0.000 0.441 31 Y N 1.275 121.577 120.300 0.004 0.000 2.485 31 Y HA 0.600 5.151 4.550 0.001 0.000 0.345 31 Y C -0.027 175.844 175.900 -0.049 0.000 0.998 31 Y CA -1.330 56.757 58.100 -0.021 0.000 1.059 31 Y CB 1.330 39.775 38.460 -0.026 0.000 1.234 31 Y HN 0.366 nan 8.280 nan 0.000 0.461 32 L N 4.414 125.685 121.223 0.079 0.000 2.312 32 L HA 0.412 4.752 4.340 0.000 0.000 0.281 32 L C -0.768 176.036 176.870 -0.110 0.000 1.070 32 L CA -0.645 54.176 54.840 -0.032 0.000 0.805 32 L CB 0.722 42.769 42.059 -0.021 0.000 1.174 32 L HN 0.441 nan 8.230 nan 0.000 0.434 33 I N 3.519 123.863 120.570 -0.376 0.000 2.355 33 I HA 0.297 4.467 4.170 0.000 0.000 0.288 33 I C -0.177 175.719 176.117 -0.369 0.000 0.999 33 I CA -0.178 60.834 61.300 -0.480 0.000 1.163 33 I CB 1.444 38.853 38.000 -0.985 0.000 1.316 33 I HN 0.720 nan 8.210 nan 0.000 0.454 34 Q N 5.046 124.795 119.800 -0.086 0.000 2.333 34 Q HA 0.570 4.910 4.340 0.000 0.000 0.268 34 Q C -1.399 174.755 176.000 0.257 0.000 1.007 34 Q CA -0.290 55.568 55.803 0.092 0.000 0.810 34 Q CB 1.652 30.479 28.738 0.148 0.000 1.264 34 Q HN 0.703 nan 8.270 nan 0.000 0.452 35 S N 3.726 119.593 115.700 0.278 0.000 2.542 35 S HA 0.814 5.284 4.470 0.000 0.000 0.293 35 S C -1.560 173.280 174.600 0.399 0.000 1.089 35 S CA -0.687 57.644 58.200 0.217 0.000 0.961 35 S CB 0.860 64.122 63.200 0.102 0.000 1.062 35 S HN 0.691 nan 8.310 nan 0.000 0.483 36 W N -0.092 121.241 121.300 0.055 0.000 3.153 36 W HA 0.753 5.413 4.660 -0.000 0.000 0.316 36 W C -2.470 174.101 176.519 0.087 0.000 1.255 36 W CA -1.058 56.327 57.345 0.066 0.000 1.192 36 W CB 0.320 29.813 29.460 0.056 0.000 1.400 36 W HN 0.421 nan 8.180 nan 0.000 0.568 37 V N 2.245 122.302 119.914 0.238 0.000 2.513 37 V HA 0.450 4.571 4.120 0.000 0.000 0.299 37 V C -0.315 175.985 176.094 0.343 0.000 1.035 37 V CA -0.786 61.617 62.300 0.172 0.000 0.889 37 V CB 1.406 33.317 31.823 0.146 0.000 0.988 37 V HN 0.623 nan 8.190 nan 0.000 0.440 38 E N 2.607 123.018 120.200 0.352 0.000 2.221 38 E HA 0.396 4.747 4.350 0.000 0.000 0.268 38 E C -0.711 176.148 176.600 0.431 0.000 0.933 38 E CA -0.805 55.833 56.400 0.397 0.000 0.809 38 E CB 1.733 31.653 29.700 0.366 0.000 1.190 38 E HN 0.850 nan 8.360 nan 0.000 0.406 39 N N 0.450 119.344 118.700 0.324 0.000 2.328 39 N HA 0.094 4.834 4.740 0.000 0.000 0.277 39 N C 0.619 176.168 175.510 0.065 0.000 1.286 39 N CA 0.031 53.112 53.050 0.052 0.000 0.949 39 N CB 0.074 38.558 38.487 -0.005 0.000 1.136 39 N HN 0.458 nan 8.380 nan 0.000 0.550 40 A N -1.362 121.393 122.820 -0.108 0.000 2.121 40 A HA -0.094 4.226 4.320 0.000 0.000 0.218 40 A C 0.758 178.428 177.584 0.143 0.000 1.154 40 A CA 1.327 53.401 52.037 0.061 0.000 0.679 40 A CB -0.567 18.417 19.000 -0.027 0.000 0.795 40 A HN 0.664 nan 8.150 nan 0.000 0.458 41 D N -1.460 118.994 120.400 0.090 0.000 2.349 41 D HA 0.308 4.948 4.640 0.000 0.000 0.214 41 D C 1.274 177.625 176.300 0.084 0.000 1.063 41 D CA 0.971 55.017 54.000 0.077 0.000 0.847 41 D CB 0.174 41.005 40.800 0.053 0.000 0.933 41 D HN 0.508 nan 8.370 nan 0.000 0.513 42 G N 0.178 109.054 108.800 0.126 0.000 2.136 42 G HA2 -0.253 3.708 3.960 0.000 0.000 0.242 42 G HA3 -0.253 3.708 3.960 0.000 0.000 0.242 42 G C 0.200 175.184 174.900 0.139 0.000 0.989 42 G CA 0.218 45.389 45.100 0.119 0.000 0.682 42 G HN 0.277 nan 8.290 nan 0.000 0.522 43 V N 0.514 120.514 119.914 0.145 0.000 2.483 43 V HA 0.403 4.523 4.120 0.000 0.000 0.295 43 V C 0.697 176.900 176.094 0.182 0.000 1.035 43 V CA -0.822 61.557 62.300 0.131 0.000 0.896 43 V CB 1.800 33.679 31.823 0.093 0.000 0.986 43 V HN 0.255 nan 8.190 nan 0.000 0.447 44 K N 3.342 123.840 120.400 0.164 0.000 2.111 44 K HA 0.104 4.424 4.320 0.000 0.000 0.249 44 K C 0.205 176.892 176.600 0.145 0.000 1.157 44 K CA -0.105 56.295 56.287 0.190 0.000 1.048 44 K CB 0.009 32.602 32.500 0.155 0.000 1.498 44 K HN 0.783 nan 8.250 nan 0.000 0.344 45 D N 0.954 121.458 120.400 0.174 0.000 2.340 45 D HA -0.012 4.628 4.640 0.000 0.000 0.220 45 D C 1.123 177.477 176.300 0.090 0.000 1.039 45 D CA 0.285 54.363 54.000 0.129 0.000 0.866 45 D CB 0.137 41.026 40.800 0.148 0.000 0.913 45 D HN 0.545 nan 8.370 nan 0.000 0.523 46 G N 0.898 109.753 108.800 0.092 0.000 2.155 46 G HA2 -0.383 3.577 3.960 0.000 0.000 0.257 46 G HA3 -0.383 3.577 3.960 0.000 0.000 0.257 46 G C 1.286 176.145 174.900 -0.070 0.000 0.983 46 G CA 0.378 45.492 45.100 0.024 0.000 0.676 46 G HN 0.275 nan 8.290 nan 0.000 0.528 47 R N -1.033 119.421 120.500 -0.077 0.000 2.096 47 R HA 0.104 4.444 4.340 0.000 0.000 0.235 47 R C 0.582 176.446 176.300 -0.726 0.000 1.127 47 R CA 0.962 56.865 56.100 -0.329 0.000 0.968 47 R CB -0.276 29.910 30.300 -0.190 0.000 0.861 47 R HN 0.468 nan 8.270 nan 0.000 0.440 48 F N 0.004 119.719 119.950 -0.393 0.000 2.520 48 F HA 0.415 4.942 4.527 0.000 0.000 0.322 48 F C 0.193 175.894 175.800 -0.165 0.000 1.103 48 F CA -0.972 56.806 58.000 -0.370 0.000 0.926 48 F CB 1.548 40.219 39.000 -0.547 0.000 1.154 48 F HN -0.296 nan 8.300 nan 0.000 0.453 49 I N 3.658 124.256 120.570 0.046 0.000 2.493 49 I HA 0.425 4.595 4.170 0.000 0.000 0.298 49 I C -0.646 175.533 176.117 0.103 0.000 0.998 49 I CA -0.946 60.392 61.300 0.064 0.000 1.137 49 I CB 1.670 39.685 38.000 0.024 0.000 1.310 49 I HN 0.278 nan 8.210 nan 0.000 0.445 50 V N 5.619 125.601 119.914 0.114 0.000 2.513 50 V HA 0.759 4.880 4.120 0.000 0.000 0.299 50 V C -0.506 175.659 176.094 0.118 0.000 1.035 50 V CA 0.054 62.425 62.300 0.118 0.000 0.889 50 V CB 1.925 33.823 31.823 0.124 0.000 0.988 50 V HN 0.945 nan 8.190 nan 0.000 0.440 51 T N 7.564 122.183 114.554 0.108 0.000 2.993 51 T HA 0.649 4.999 4.350 0.000 0.000 0.312 51 T C -3.166 171.581 174.700 0.080 0.000 1.115 51 T CA -1.329 60.830 62.100 0.098 0.000 1.027 51 T CB 2.215 71.125 68.868 0.069 0.000 1.116 51 T HN 0.643 nan 8.240 nan 0.000 0.464 52 P HA 0.369 nan 4.420 nan 0.000 0.285 52 P C -2.293 175.176 177.300 0.282 0.000 1.259 52 P CA -1.768 61.424 63.100 0.152 0.000 0.794 52 P CB 0.711 32.482 31.700 0.118 0.000 0.940 53 P HA 0.137 nan 4.420 nan 0.000 0.245 53 P C -0.271 177.145 177.300 0.194 0.000 1.206 53 P CA 0.534 63.761 63.100 0.213 0.000 0.781 53 P CB 0.419 32.219 31.700 0.166 0.000 0.994 54 L N 0.514 121.871 121.223 0.223 0.000 2.614 54 L HA 0.533 4.873 4.340 0.000 0.000 0.264 54 L C -1.467 175.536 176.870 0.221 0.000 0.940 54 L CA -1.017 53.892 54.840 0.115 0.000 0.903 54 L CB 1.012 43.119 42.059 0.080 0.000 1.306 54 L HN -0.062 nan 8.230 nan 0.000 0.410 55 F N 2.889 122.877 119.950 0.063 0.000 2.773 55 F HA 0.968 5.494 4.527 -0.000 0.000 0.314 55 F C -1.089 174.748 175.800 0.062 0.000 1.160 55 F CA -0.666 57.367 58.000 0.054 0.000 0.920 55 F CB 0.971 40.000 39.000 0.048 0.000 1.323 55 F HN 0.600 nan 8.300 nan 0.000 0.457 56 A N 2.014 125.004 122.820 0.284 0.000 2.337 56 A HA 0.858 5.178 4.320 0.000 0.000 0.329 56 A C -1.073 176.688 177.584 0.295 0.000 1.146 56 A CA -0.831 51.311 52.037 0.175 0.000 0.800 56 A CB 1.151 20.219 19.000 0.114 0.000 1.220 56 A HN 0.796 nan 8.150 nan 0.000 0.472 57 M N 2.477 122.214 119.600 0.228 0.000 2.134 57 M HA 0.335 4.815 4.480 0.000 0.000 0.310 57 M C -0.396 176.009 176.300 0.175 0.000 0.966 57 M CA -0.187 55.257 55.300 0.240 0.000 0.922 57 M CB 1.932 34.696 32.600 0.274 0.000 1.537 57 M HN 0.720 nan 8.290 nan 0.000 0.424 58 K N 2.877 123.354 120.400 0.128 0.000 2.240 58 K HA 0.669 4.989 4.320 0.000 0.000 0.271 58 K C 0.286 176.937 176.600 0.085 0.000 1.018 58 K CA 0.221 56.560 56.287 0.087 0.000 0.874 58 K CB 1.143 33.678 32.500 0.057 0.000 1.098 58 K HN 0.864 nan 8.250 nan 0.000 0.458 59 G N 3.113 111.965 108.800 0.086 0.000 2.698 59 G HA2 -0.274 3.686 3.960 0.000 0.000 0.233 59 G HA3 -0.274 3.686 3.960 0.000 0.000 0.233 59 G C -1.012 173.942 174.900 0.090 0.000 1.352 59 G CA -0.630 44.516 45.100 0.077 0.000 0.879 59 G HN 0.666 nan 8.290 nan 0.000 0.567 60 K N 0.920 121.361 120.400 0.067 0.000 2.395 60 K HA 0.356 4.676 4.320 0.000 0.000 0.283 60 K C 0.367 176.999 176.600 0.055 0.000 1.068 60 K CA 0.708 57.030 56.287 0.058 0.000 1.039 60 K CB 0.487 33.012 32.500 0.042 0.000 0.924 60 K HN 0.637 nan 8.250 nan 0.000 0.468 61 K N 2.326 122.762 120.400 0.060 0.000 2.578 61 K HA 0.144 4.464 4.320 0.000 0.000 0.269 61 K C -1.824 174.809 176.600 0.055 0.000 0.941 61 K CA -0.620 55.702 56.287 0.058 0.000 0.847 61 K CB 1.910 34.458 32.500 0.080 0.000 1.397 61 K HN 0.558 nan 8.250 nan 0.000 0.422 62 E N 2.563 122.787 120.200 0.041 0.000 2.222 62 E HA 0.369 4.719 4.350 0.000 0.000 0.267 62 E C -1.465 175.149 176.600 0.022 0.000 0.884 62 E CA -0.747 55.674 56.400 0.036 0.000 0.764 62 E CB 1.407 31.119 29.700 0.019 0.000 1.169 62 E HN 0.511 nan 8.360 nan 0.000 0.413 63 N N 1.281 120.000 118.700 0.032 0.000 2.238 63 N HA 0.383 5.123 4.740 0.000 0.000 0.302 63 N C -1.624 173.866 175.510 -0.032 0.000 1.072 63 N CA -0.445 52.578 53.050 -0.046 0.000 0.792 63 N CB 2.326 40.744 38.487 -0.115 0.000 1.425 63 N HN 0.225 nan 8.380 nan 0.000 0.478 64 T N 1.659 116.165 114.554 -0.080 0.000 2.758 64 T HA 0.452 4.802 4.350 0.000 0.000 0.285 64 T C 0.101 174.774 174.700 -0.045 0.000 0.981 64 T CA -0.495 61.581 62.100 -0.039 0.000 0.965 64 T CB 0.295 69.142 68.868 -0.035 0.000 0.927 64 T HN 0.139 nan 8.240 nan 0.000 0.448 65 L N 3.702 124.936 121.223 0.018 0.000 2.350 65 L HA 0.499 4.839 4.340 0.000 0.000 0.275 65 L C 0.767 177.660 176.870 0.038 0.000 1.099 65 L CA -0.662 54.207 54.840 0.049 0.000 0.808 65 L CB 0.755 42.874 42.059 0.100 0.000 1.149 65 L HN 0.389 nan 8.230 nan 0.000 0.442 66 R N 3.440 123.969 120.500 0.048 0.000 2.346 66 R HA 0.596 4.936 4.340 0.000 0.000 0.311 66 R C -0.944 175.416 176.300 0.100 0.000 0.983 66 R CA -0.522 55.615 56.100 0.063 0.000 0.880 66 R CB 1.522 31.853 30.300 0.052 0.000 1.100 66 R HN 0.491 nan 8.270 nan 0.000 0.453 67 I N 4.853 125.507 120.570 0.140 0.000 2.339 67 I HA 0.298 4.468 4.170 0.000 0.000 0.290 67 I C -0.457 175.862 176.117 0.337 0.000 0.994 67 I CA -0.554 60.869 61.300 0.206 0.000 1.191 67 I CB 1.162 39.282 38.000 0.199 0.000 1.343 67 I HN 0.323 nan 8.210 nan 0.000 0.458 68 L N 5.033 126.408 121.223 0.253 0.000 2.322 68 L HA 0.403 4.743 4.340 0.000 0.000 0.281 68 L C -0.265 176.617 176.870 0.019 0.000 1.014 68 L CA -0.842 54.118 54.840 0.199 0.000 0.815 68 L CB 1.632 43.744 42.059 0.089 0.000 1.247 68 L HN 0.498 nan 8.230 nan 0.000 0.421 69 D N 2.898 123.258 120.400 -0.067 0.000 2.342 69 D HA 0.235 4.875 4.640 0.000 0.000 0.260 69 D C 0.308 176.350 176.300 -0.430 0.000 1.278 69 D CA 0.087 53.749 54.000 -0.564 0.000 0.910 69 D CB 1.538 42.192 40.800 -0.243 0.000 1.079 69 D HN 0.624 nan 8.370 nan 0.000 0.496 70 A N 3.038 125.497 122.820 -0.601 0.000 2.637 70 A HA 0.134 4.454 4.320 0.000 0.000 0.293 70 A C 1.494 178.843 177.584 -0.392 0.000 1.216 70 A CA 0.083 51.902 52.037 -0.364 0.000 0.956 70 A CB -0.281 18.565 19.000 -0.256 0.000 1.174 70 A HN 0.561 nan 8.150 nan 0.000 0.525 71 T N -3.155 111.083 114.554 -0.527 0.000 3.067 71 T HA -0.015 4.335 4.350 0.000 0.000 0.261 71 T C 0.693 175.238 174.700 -0.258 0.000 1.110 71 T CA 0.749 62.576 62.100 -0.456 0.000 1.113 71 T CB -0.838 67.637 68.868 -0.655 0.000 0.917 71 T HN 0.545 nan 8.240 nan 0.000 0.499 72 N N 2.546 121.125 118.700 -0.201 0.000 2.721 72 N HA -0.280 4.460 4.740 0.000 0.000 0.249 72 N C -0.067 175.392 175.510 -0.084 0.000 1.072 72 N CA 0.450 53.433 53.050 -0.112 0.000 0.710 72 N CB -1.790 36.644 38.487 -0.089 0.000 0.993 72 N HN 0.935 nan 8.380 nan 0.000 0.547 73 N N -2.007 116.638 118.700 -0.091 0.000 2.714 73 N HA -0.319 4.421 4.740 0.000 0.000 0.250 73 N C -0.027 175.463 175.510 -0.033 0.000 1.117 73 N CA 2.036 55.069 53.050 -0.028 0.000 0.719 73 N CB -1.405 37.094 38.487 0.020 0.000 1.081 73 N HN 0.743 nan 8.380 nan 0.000 0.557 74 Q N -0.592 119.157 119.800 -0.086 0.000 2.356 74 Q HA 0.316 4.656 4.340 0.000 0.000 0.205 74 Q C 0.462 176.438 176.000 -0.039 0.000 0.901 74 Q CA 0.009 55.780 55.803 -0.054 0.000 0.938 74 Q CB 0.494 29.196 28.738 -0.061 0.000 1.081 74 Q HN 0.554 nan 8.270 nan 0.000 0.517 75 L N 1.613 122.794 121.223 -0.070 0.000 2.466 75 L HA 0.252 4.592 4.340 0.000 0.000 0.257 75 L C -2.002 174.921 176.870 0.088 0.000 1.189 75 L CA -2.140 52.700 54.840 -0.001 0.000 0.813 75 L CB -0.082 41.933 42.059 -0.074 0.000 1.118 75 L HN -0.137 nan 8.230 nan 0.000 0.471 76 P HA -0.023 nan 4.420 nan 0.000 0.266 76 P C -0.372 177.007 177.300 0.131 0.000 1.195 76 P CA -0.001 63.153 63.100 0.090 0.000 0.768 76 P CB 0.410 32.151 31.700 0.068 0.000 0.838 77 Q N 1.506 121.355 119.800 0.081 0.000 2.282 77 Q HA 0.008 4.348 4.340 0.000 0.000 0.206 77 Q C 0.348 176.356 176.000 0.014 0.000 0.878 77 Q CA 0.562 56.410 55.803 0.074 0.000 0.944 77 Q CB 0.267 29.042 28.738 0.061 0.000 1.100 77 Q HN 0.591 nan 8.270 nan 0.000 0.509 78 D N -0.162 120.231 120.400 -0.011 0.000 2.431 78 D HA 0.040 4.680 4.640 0.000 0.000 0.213 78 D C 0.377 176.607 176.300 -0.117 0.000 1.130 78 D CA -0.144 53.819 54.000 -0.060 0.000 0.834 78 D CB 0.430 41.198 40.800 -0.053 0.000 0.985 78 D HN 0.140 nan 8.370 nan 0.000 0.504 79 R N -1.017 119.422 120.500 -0.101 0.000 2.690 79 R HA 0.385 4.725 4.340 0.000 0.000 0.269 79 R C -1.201 175.053 176.300 -0.076 0.000 1.037 79 R CA -0.806 55.197 56.100 -0.161 0.000 0.877 79 R CB 0.994 31.209 30.300 -0.142 0.000 1.255 79 R HN -0.212 nan 8.270 nan 0.000 0.467 80 E N 1.038 121.172 120.200 -0.109 0.000 2.404 80 E HA 0.176 4.526 4.350 0.000 0.000 0.261 80 E C -0.612 176.131 176.600 0.239 0.000 1.074 80 E CA 0.073 56.515 56.400 0.071 0.000 0.917 80 E CB 1.161 30.887 29.700 0.043 0.000 0.965 80 E HN 0.393 nan 8.360 nan 0.000 0.433 81 S N 1.603 117.526 115.700 0.373 0.000 2.472 81 S HA 0.322 4.793 4.470 0.000 0.000 0.303 81 S C -0.849 173.895 174.600 0.241 0.000 1.099 81 S CA -0.739 57.658 58.200 0.329 0.000 1.077 81 S CB 0.896 64.334 63.200 0.397 0.000 1.031 81 S HN 0.322 nan 8.310 nan 0.000 0.487 82 L N 4.099 125.268 121.223 -0.089 0.000 2.276 82 L HA 0.694 5.034 4.340 0.000 0.000 0.286 82 L C -1.540 174.883 176.870 -0.746 0.000 1.061 82 L CA 0.251 54.835 54.840 -0.428 0.000 0.807 82 L CB -0.212 41.391 42.059 -0.760 0.000 1.177 82 L HN 0.540 nan 8.230 nan 0.000 0.429 83 F N 3.000 122.668 119.950 -0.470 0.000 2.631 83 F HA 0.582 5.109 4.527 0.000 0.000 0.328 83 F C -1.091 174.305 175.800 -0.673 0.000 1.067 83 F CA -0.256 57.510 58.000 -0.390 0.000 0.969 83 F CB 1.557 40.413 39.000 -0.240 0.000 1.332 83 F HN 0.374 nan 8.300 nan 0.000 0.490 84 W N 2.461 123.784 121.300 0.039 0.000 2.475 84 W HA 0.600 5.260 4.660 0.000 0.000 0.320 84 W C -0.694 175.750 176.519 -0.126 0.000 1.022 84 W CA -0.761 56.532 57.345 -0.087 0.000 1.240 84 W CB 1.728 31.137 29.460 -0.086 0.000 1.328 84 W HN 0.153 nan 8.180 nan 0.000 0.439 85 M N 4.875 124.486 119.600 0.019 0.000 2.146 85 M HA 0.319 4.799 4.480 0.000 0.000 0.357 85 M C -0.792 175.382 176.300 -0.211 0.000 1.261 85 M CA 0.377 55.613 55.300 -0.107 0.000 1.106 85 M CB 0.205 32.738 32.600 -0.111 0.000 1.612 85 M HN 0.303 nan 8.290 nan 0.000 0.470 86 N N 4.478 122.884 118.700 -0.491 0.000 2.372 86 N HA 0.503 5.243 4.740 0.000 0.000 0.285 86 N C -1.718 173.358 175.510 -0.723 0.000 1.008 86 N CA -0.463 52.119 53.050 -0.781 0.000 0.880 86 N CB 2.154 39.687 38.487 -1.590 0.000 1.239 86 N HN 0.461 nan 8.380 nan 0.000 0.484 87 V N 2.303 121.965 119.914 -0.420 0.000 2.409 87 V HA 0.267 4.387 4.120 0.000 0.000 0.290 87 V C 0.120 176.124 176.094 -0.151 0.000 1.017 87 V CA -0.785 61.376 62.300 -0.233 0.000 0.841 87 V CB 1.842 33.588 31.823 -0.128 0.000 1.003 87 V HN 0.515 nan 8.190 nan 0.000 0.426 88 K N 3.895 124.272 120.400 -0.037 0.000 2.234 88 K HA 0.757 5.078 4.320 0.000 0.000 0.277 88 K C -0.245 176.362 176.600 0.012 0.000 1.038 88 K CA -0.399 55.923 56.287 0.058 0.000 0.888 88 K CB 1.423 34.076 32.500 0.254 0.000 1.091 88 K HN 0.778 nan 8.250 nan 0.000 0.467 89 A N 6.335 129.151 122.820 -0.007 0.000 2.253 89 A HA 0.426 4.746 4.320 0.000 0.000 0.316 89 A C -0.496 177.155 177.584 0.113 0.000 1.327 89 A CA -0.773 51.261 52.037 -0.005 0.000 0.917 89 A CB 0.032 18.940 19.000 -0.154 0.000 1.162 89 A HN 0.788 nan 8.150 nan 0.000 0.535 90 I N 5.468 126.126 120.570 0.146 0.000 2.321 90 I HA 0.336 4.506 4.170 0.000 0.000 0.291 90 I C -2.009 174.202 176.117 0.156 0.000 0.998 90 I CA -2.048 59.328 61.300 0.126 0.000 1.227 90 I CB 2.162 40.197 38.000 0.058 0.000 1.368 90 I HN 0.474 nan 8.210 nan 0.000 0.466 91 P HA 0.274 nan 4.420 nan 0.000 0.282 91 P C -0.671 176.565 177.300 -0.108 0.000 1.259 91 P CA -0.479 62.576 63.100 -0.074 0.000 0.826 91 P CB 1.213 32.908 31.700 -0.009 0.000 1.064 92 S N 0.623 116.209 115.700 -0.190 0.000 2.655 92 S HA 0.535 5.006 4.470 0.000 0.000 0.265 92 S C 0.285 174.834 174.600 -0.085 0.000 1.240 92 S CA -0.251 57.878 58.200 -0.118 0.000 0.986 92 S CB 0.099 63.221 63.200 -0.131 0.000 0.985 92 S HN 0.560 nan 8.310 nan 0.000 0.562 93 M N 1.491 121.057 119.600 -0.057 0.000 2.530 93 M HA 0.473 4.954 4.480 0.000 0.000 0.307 93 M C -1.314 174.965 176.300 -0.035 0.000 1.161 93 M CA -0.585 54.691 55.300 -0.040 0.000 0.903 93 M CB 1.342 33.926 32.600 -0.027 0.000 1.711 93 M HN 0.384 nan 8.290 nan 0.000 0.451 101 N N 0.801 119.500 118.700 -0.002 0.000 2.415 101 N HA 0.343 5.083 4.740 0.000 0.000 0.246 101 N C -1.245 174.264 175.510 -0.001 0.000 1.078 101 N CA -0.006 53.043 53.050 -0.002 0.000 0.942 101 N CB 1.331 39.817 38.487 -0.001 0.000 1.140 101 N HN 0.403 nan 8.380 nan 0.000 0.501 102 T N 1.279 115.832 114.554 -0.001 0.000 2.912 102 T HA 0.374 4.724 4.350 0.000 0.000 0.299 102 T C -0.587 174.113 174.700 0.000 0.000 1.052 102 T CA -0.608 61.491 62.100 -0.001 0.000 0.996 102 T CB 1.856 70.723 68.868 -0.002 0.000 1.070 102 T HN 0.236 nan 8.240 nan 0.000 0.465 103 L N 3.061 124.286 121.223 0.002 0.000 2.287 103 L HA 0.639 4.979 4.340 0.000 0.000 0.287 103 L C -0.278 176.595 176.870 0.006 0.000 1.022 103 L CA -0.123 54.719 54.840 0.003 0.000 0.814 103 L CB 1.277 43.338 42.059 0.004 0.000 1.217 103 L HN 0.703 nan 8.230 nan 0.000 0.420 104 Q N 4.162 123.965 119.800 0.007 0.000 2.345 104 Q HA 0.706 5.046 4.340 0.000 0.000 0.268 104 Q C -1.797 174.212 176.000 0.016 0.000 1.054 104 Q CA -0.762 55.047 55.803 0.010 0.000 0.835 104 Q CB 1.769 30.511 28.738 0.007 0.000 1.339 104 Q HN 0.800 nan 8.270 nan 0.000 0.447 105 L N 2.043 123.281 121.223 0.025 0.000 2.365 105 L HA 0.821 5.161 4.340 0.000 0.000 0.273 105 L C -0.547 176.350 176.870 0.045 0.000 1.000 105 L CA -0.950 53.908 54.840 0.030 0.000 0.819 105 L CB 1.912 43.988 42.059 0.028 0.000 1.284 105 L HN 0.710 nan 8.230 nan 0.000 0.418 106 A N 3.674 126.522 122.820 0.046 0.000 2.269 106 A HA 0.846 5.166 4.320 0.000 0.000 0.319 106 A C -0.641 176.973 177.584 0.049 0.000 1.110 106 A CA -0.510 51.563 52.037 0.061 0.000 0.847 106 A CB 0.997 20.034 19.000 0.062 0.000 1.161 106 A HN 0.510 nan 8.150 nan 0.000 0.497 107 I N 1.423 122.019 120.570 0.042 0.000 2.436 107 I HA 0.346 4.516 4.170 0.000 0.000 0.289 107 I C -0.648 175.471 176.117 0.004 0.000 1.010 107 I CA -0.219 61.089 61.300 0.014 0.000 1.098 107 I CB 1.237 39.231 38.000 -0.011 0.000 1.266 107 I HN 0.479 nan 8.210 nan 0.000 0.434 108 I N 4.784 125.355 120.570 0.002 0.000 2.321 108 I HA 0.226 4.396 4.170 0.000 0.000 0.291 108 I C 0.278 176.354 176.117 -0.068 0.000 0.998 108 I CA -0.151 61.132 61.300 -0.030 0.000 1.227 108 I CB 1.357 39.358 38.000 0.001 0.000 1.368 108 I HN 0.473 nan 8.210 nan 0.000 0.466 109 S N 6.894 122.536 115.700 -0.096 0.000 2.438 109 S HA 0.457 4.928 4.470 0.000 0.000 0.293 109 S C -0.204 174.326 174.600 -0.116 0.000 1.141 109 S CA -0.604 57.543 58.200 -0.089 0.000 1.080 109 S CB 0.940 64.092 63.200 -0.080 0.000 0.978 109 S HN 0.526 nan 8.310 nan 0.000 0.479 110 R N 3.526 123.975 120.500 -0.084 0.000 2.480 110 R HA 0.691 5.032 4.340 0.000 0.000 0.306 110 R C -0.947 175.380 176.300 0.045 0.000 0.958 110 R CA -0.609 55.453 56.100 -0.063 0.000 0.861 110 R CB 0.567 30.801 30.300 -0.111 0.000 1.171 110 R HN 0.797 nan 8.270 nan 0.000 0.445 111 I N -0.370 120.248 120.570 0.081 0.000 2.865 111 I HA 0.524 4.694 4.170 0.000 0.000 0.302 111 I C -0.982 175.128 176.117 -0.011 0.000 1.140 111 I CA -1.407 59.931 61.300 0.063 0.000 1.021 111 I CB 2.387 40.361 38.000 -0.042 0.000 1.233 111 I HN 0.423 nan 8.210 nan 0.000 0.427 112 K N 3.193 123.440 120.400 -0.254 0.000 2.448 112 K HA 0.319 4.640 4.320 0.000 0.000 0.278 112 K C -0.878 175.322 176.600 -0.667 0.000 1.009 112 K CA -0.159 55.661 56.287 -0.778 0.000 0.995 112 K CB 0.749 32.622 32.500 -1.046 0.000 0.917 112 K HN 0.472 nan 8.250 nan 0.000 0.481 113 L N 4.609 125.425 121.223 -0.679 0.000 2.342 113 L HA 0.327 4.667 4.340 0.000 0.000 0.276 113 L C -1.803 174.842 176.870 -0.375 0.000 0.997 113 L CA -0.473 54.093 54.840 -0.457 0.000 0.838 113 L CB 0.554 42.403 42.059 -0.350 0.000 1.224 113 L HN 0.402 nan 8.230 nan 0.000 0.416 114 Y N 4.529 124.744 120.300 -0.140 0.000 2.335 114 Y HA 0.327 4.878 4.550 0.000 0.000 0.339 114 Y C -0.542 175.415 175.900 0.095 0.000 0.987 114 Y CA -0.688 57.394 58.100 -0.029 0.000 1.140 114 Y CB 0.991 39.441 38.460 -0.018 0.000 1.173 114 Y HN 0.560 nan 8.280 nan 0.000 0.486 115 Y N 4.727 125.187 120.300 0.267 0.000 2.393 115 Y HA 0.397 4.947 4.550 0.000 0.000 0.338 115 Y C -0.048 176.009 175.900 0.262 0.000 1.029 115 Y CA -0.755 57.520 58.100 0.291 0.000 1.239 115 Y CB 0.490 39.211 38.460 0.436 0.000 1.170 115 Y HN 0.606 nan 8.280 nan 0.000 0.515 116 R N 8.650 128.975 120.500 -0.293 0.000 2.310 116 R HA 0.449 4.790 4.340 0.000 0.000 0.316 116 R C -2.905 173.159 176.300 -0.394 0.000 1.004 116 R CA -2.131 53.839 56.100 -0.217 0.000 0.900 116 R CB 0.872 31.167 30.300 -0.007 0.000 1.152 116 R HN 0.467 nan 8.270 nan 0.000 0.513 117 P HA -0.013 nan 4.420 nan 0.000 0.269 117 P C -0.788 176.447 177.300 -0.109 0.000 1.217 117 P CA 0.052 63.018 63.100 -0.222 0.000 0.783 117 P CB 0.799 32.455 31.700 -0.073 0.000 0.898 118 A N 2.344 125.133 122.820 -0.052 0.000 2.313 118 A HA 0.273 4.593 4.320 0.000 0.000 0.261 118 A C 0.463 178.042 177.584 -0.009 0.000 1.090 118 A CA -0.161 51.867 52.037 -0.015 0.000 0.807 118 A CB -0.223 18.781 19.000 0.006 0.000 1.055 118 A HN 0.608 nan 8.150 nan 0.000 0.492 119 K N -1.095 119.307 120.400 0.003 0.000 3.129 119 K HA -0.158 4.162 4.320 0.000 0.000 0.273 119 K C -0.562 176.035 176.600 -0.005 0.000 1.123 119 K CA 0.703 56.993 56.287 0.004 0.000 0.800 119 K CB -2.195 30.307 32.500 0.004 0.000 1.238 119 K HN 0.613 nan 8.250 nan 0.000 0.492 120 L N 0.388 121.605 121.223 -0.010 0.000 2.462 120 L HA 0.050 4.390 4.340 0.000 0.000 0.272 120 L C 2.046 178.918 176.870 0.003 0.000 1.166 120 L CA 0.416 55.235 54.840 -0.036 0.000 0.880 120 L CB 0.739 42.744 42.059 -0.090 0.000 1.142 120 L HN 0.275 nan 8.230 nan 0.000 0.473 121 A N 4.587 127.399 122.820 -0.012 0.000 1.908 121 A HA -0.135 4.185 4.320 0.000 0.000 0.218 121 A C 0.868 178.471 177.584 0.033 0.000 1.181 121 A CA 1.073 53.113 52.037 0.006 0.000 0.627 121 A CB -0.217 18.780 19.000 -0.006 0.000 0.818 121 A HN 0.537 nan 8.150 nan 0.000 0.445 122 L N 0.980 122.234 121.223 0.052 0.000 2.264 122 L HA 0.452 4.792 4.340 0.000 0.000 0.289 122 L C -2.579 174.420 176.870 0.216 0.000 1.044 122 L CA -2.271 52.635 54.840 0.110 0.000 0.807 122 L CB 1.204 43.334 42.059 0.119 0.000 1.192 122 L HN -0.044 nan 8.230 nan 0.000 0.425 123 P HA 0.254 nan 4.420 nan 0.000 0.272 123 P C -2.291 174.987 177.300 -0.038 0.000 1.230 123 P CA -1.218 61.937 63.100 0.091 0.000 0.788 123 P CB 0.188 31.905 31.700 0.030 0.000 0.949 124 P HA -0.152 nan 4.420 nan 0.000 0.218 124 P C 0.888 177.957 177.300 -0.385 0.000 1.149 124 P CA 1.400 64.044 63.100 -0.760 0.000 0.817 124 P CB -0.232 31.093 31.700 -0.624 0.000 0.785 125 D N -0.568 119.725 120.400 -0.178 0.000 2.371 125 D HA -0.144 4.497 4.640 0.000 0.000 0.221 125 D C 1.315 177.581 176.300 -0.056 0.000 0.986 125 D CA 0.746 54.691 54.000 -0.092 0.000 0.899 125 D CB -0.566 40.213 40.800 -0.036 0.000 0.902 125 D HN 0.268 nan 8.370 nan 0.000 0.530 126 Q N -0.385 119.385 119.800 -0.051 0.000 2.319 126 Q HA 0.325 4.666 4.340 0.000 0.000 0.202 126 Q C 1.872 177.880 176.000 0.013 0.000 0.896 126 Q CA 0.262 56.062 55.803 -0.004 0.000 0.942 126 Q CB 0.695 29.443 28.738 0.017 0.000 1.083 126 Q HN 0.347 nan 8.270 nan 0.000 0.510 127 A N 1.005 123.813 122.820 -0.019 0.000 1.872 127 A HA -0.046 4.274 4.320 0.000 0.000 0.214 127 A C 2.256 179.868 177.584 0.047 0.000 1.187 127 A CA 1.413 53.470 52.037 0.032 0.000 0.614 127 A CB -0.640 18.362 19.000 0.004 0.000 0.826 127 A HN 0.377 nan 8.150 nan 0.000 0.442 128 A N -0.355 122.495 122.820 0.050 0.000 1.940 128 A HA -0.220 4.100 4.320 0.000 0.000 0.219 128 A C 2.029 179.735 177.584 0.203 0.000 1.176 128 A CA 1.912 54.030 52.037 0.135 0.000 0.631 128 A CB -0.484 18.595 19.000 0.132 0.000 0.814 128 A HN 0.521 nan 8.150 nan 0.000 0.446 129 E N 0.112 120.393 120.200 0.134 0.000 2.338 129 E HA -0.163 4.187 4.350 0.000 0.000 0.197 129 E C 1.097 177.774 176.600 0.129 0.000 1.007 129 E CA 0.831 57.318 56.400 0.145 0.000 0.849 129 E CB -0.090 29.659 29.700 0.080 0.000 0.774 129 E HN 0.421 nan 8.360 nan 0.000 0.506 130 K N 0.479 120.927 120.400 0.080 0.000 2.432 130 K HA -0.008 4.312 4.320 0.000 0.000 0.196 130 K C 0.967 177.561 176.600 -0.011 0.000 1.038 130 K CA -0.173 56.136 56.287 0.036 0.000 0.986 130 K CB -0.505 32.006 32.500 0.018 0.000 0.782 130 K HN 0.112 nan 8.250 nan 0.000 0.485 131 L N 2.395 123.598 121.223 -0.033 0.000 2.525 131 L HA -0.077 4.263 4.340 0.000 0.000 0.278 131 L C 0.106 176.839 176.870 -0.229 0.000 1.218 131 L CA 0.869 55.574 54.840 -0.225 0.000 0.878 131 L CB 0.274 42.083 42.059 -0.416 0.000 1.127 131 L HN -0.014 nan 8.230 nan 0.000 0.492 132 R N 3.869 124.150 120.500 -0.365 0.000 2.912 132 R HA 0.559 4.899 4.340 0.000 0.000 0.262 132 R C -1.476 174.525 176.300 -0.498 0.000 1.057 132 R CA -0.676 55.289 56.100 -0.226 0.000 0.981 132 R CB 1.516 31.767 30.300 -0.081 0.000 1.201 132 R HN 0.505 nan 8.270 nan 0.000 0.484 133 F N -0.024 119.899 119.950 -0.044 0.000 2.540 133 F HA 0.519 5.046 4.527 0.000 0.000 0.317 133 F C 0.483 176.269 175.800 -0.024 0.000 1.104 133 F CA -0.739 57.236 58.000 -0.042 0.000 0.913 133 F CB 2.107 41.087 39.000 -0.033 0.000 1.170 133 F HN 0.052 nan 8.300 nan 0.000 0.450 134 R N 3.004 123.583 120.500 0.131 0.000 2.439 134 R HA 0.529 4.869 4.340 0.000 0.000 0.310 134 R C -1.101 175.253 176.300 0.089 0.000 0.955 134 R CA -0.759 55.389 56.100 0.079 0.000 0.853 134 R CB 1.373 31.689 30.300 0.027 0.000 1.171 134 R HN 0.828 nan 8.270 nan 0.000 0.449 135 R N 2.398 122.943 120.500 0.074 0.000 2.445 135 R HA 0.341 4.681 4.340 0.000 0.000 0.308 135 R C -0.673 175.649 176.300 0.036 0.000 0.961 135 R CA -0.325 55.810 56.100 0.058 0.000 0.862 135 R CB 1.444 31.773 30.300 0.047 0.000 1.144 135 R HN 0.816 nan 8.270 nan 0.000 0.447 136 S N 2.664 118.383 115.700 0.031 0.000 2.776 136 S HA 0.506 4.976 4.470 0.000 0.000 0.306 136 S C 1.129 175.740 174.600 0.018 0.000 1.114 136 S CA -0.254 57.959 58.200 0.021 0.000 0.973 136 S CB 1.337 64.548 63.200 0.019 0.000 1.250 136 S HN 0.659 nan 8.310 nan 0.000 0.549 137 A N 1.025 123.854 122.820 0.014 0.000 1.883 137 A HA -0.029 4.291 4.320 0.000 0.000 0.217 137 A C 1.399 178.990 177.584 0.012 0.000 1.186 137 A CA 2.024 54.068 52.037 0.011 0.000 0.624 137 A CB -1.214 17.791 19.000 0.009 0.000 0.822 137 A HN 0.872 nan 8.150 nan 0.000 0.444 138 N N -1.744 116.965 118.700 0.014 0.000 2.377 138 N HA 0.291 5.032 4.740 0.000 0.000 0.259 138 N C -0.830 174.691 175.510 0.019 0.000 1.332 138 N CA 0.148 53.207 53.050 0.014 0.000 0.877 138 N CB 1.122 39.617 38.487 0.012 0.000 1.299 138 N HN 0.216 nan 8.380 nan 0.000 0.501 139 S N 0.350 116.063 115.700 0.023 0.000 2.556 139 S HA 0.652 5.122 4.470 0.000 0.000 0.271 139 S C -2.236 172.389 174.600 0.041 0.000 1.135 139 S CA -0.549 57.669 58.200 0.029 0.000 0.858 139 S CB 1.081 64.296 63.200 0.025 0.000 1.114 139 S HN 0.103 nan 8.310 nan 0.000 0.468 140 L N 2.962 124.219 121.223 0.056 0.000 2.406 140 L HA 0.674 5.014 4.340 0.000 0.000 0.272 140 L C -0.731 176.194 176.870 0.091 0.000 0.980 140 L CA 0.199 55.094 54.840 0.093 0.000 0.831 140 L CB 1.906 44.036 42.059 0.117 0.000 1.253 140 L HN 0.640 nan 8.230 nan 0.000 0.406 141 T N 5.799 120.401 114.554 0.079 0.000 2.767 141 T HA 0.606 4.957 4.350 0.000 0.000 0.284 141 T C -0.518 174.152 174.700 -0.051 0.000 0.973 141 T CA -0.267 61.843 62.100 0.016 0.000 0.996 141 T CB 0.820 69.685 68.868 -0.004 0.000 0.927 141 T HN 0.280 nan 8.240 nan 0.000 0.456 142 L N 4.159 125.295 121.223 -0.145 0.000 2.289 142 L HA 0.549 4.889 4.340 0.000 0.000 0.285 142 L C -0.166 176.516 176.870 -0.313 0.000 1.049 142 L CA -0.123 54.479 54.840 -0.397 0.000 0.804 142 L CB 0.859 42.709 42.059 -0.349 0.000 1.195 142 L HN 0.591 nan 8.230 nan 0.000 0.428 143 I N 3.253 123.593 120.570 -0.383 0.000 2.389 143 I HA 0.331 4.501 4.170 0.000 0.000 0.288 143 I C -0.342 175.627 176.117 -0.246 0.000 0.999 143 I CA -0.460 60.693 61.300 -0.246 0.000 1.129 143 I CB 1.596 39.485 38.000 -0.185 0.000 1.288 143 I HN 0.500 nan 8.210 nan 0.000 0.444 144 N N 8.873 127.457 118.700 -0.193 0.000 2.626 144 N HA 0.383 5.123 4.740 0.000 0.000 0.242 144 N C -2.267 173.161 175.510 -0.138 0.000 1.005 144 N CA -2.377 50.571 53.050 -0.170 0.000 0.905 144 N CB 1.559 39.940 38.487 -0.176 0.000 1.128 144 N HN 0.194 nan 8.380 nan 0.000 0.512 145 P HA 0.092 nan 4.420 nan 0.000 0.257 145 P C 0.060 177.309 177.300 -0.084 0.000 1.325 145 P CA 0.177 63.224 63.100 -0.089 0.000 0.850 145 P CB -0.113 31.548 31.700 -0.065 0.000 1.324 146 T N -3.537 110.966 114.554 -0.085 0.000 2.936 146 T HA 0.445 4.795 4.350 0.000 0.000 0.282 146 T C -2.190 172.402 174.700 -0.180 0.000 1.003 146 T CA -2.260 59.799 62.100 -0.068 0.000 1.005 146 T CB 1.459 70.363 68.868 0.059 0.000 1.097 146 T HN -0.282 nan 8.240 nan 0.000 0.532 147 P HA 0.176 nan 4.420 nan 0.000 0.245 147 P C -0.815 176.100 177.300 -0.642 0.000 1.212 147 P CA 0.300 63.088 63.100 -0.519 0.000 0.774 147 P CB -0.310 30.975 31.700 -0.691 0.000 0.999 148 Y N -1.729 118.462 120.300 -0.181 0.000 2.409 148 Y HA 0.369 4.919 4.550 0.000 0.000 0.339 148 Y C 0.609 176.340 175.900 -0.282 0.000 1.033 148 Y CA -1.409 56.561 58.100 -0.216 0.000 1.094 148 Y CB 0.431 38.792 38.460 -0.164 0.000 1.210 148 Y HN -0.199 nan 8.280 nan 0.000 0.456 149 Y N 3.030 123.172 120.300 -0.263 0.000 2.632 149 Y HA 0.094 4.644 4.550 0.000 0.000 0.329 149 Y C -0.006 175.814 175.900 -0.133 0.000 1.174 149 Y CA 0.487 58.435 58.100 -0.254 0.000 1.469 149 Y CB 0.175 38.358 38.460 -0.462 0.000 1.242 149 Y HN 0.367 nan 8.280 nan 0.000 0.540 150 L N 4.390 125.645 121.223 0.053 0.000 2.280 150 L HA 0.309 4.649 4.340 0.000 0.000 0.287 150 L C -0.096 176.838 176.870 0.107 0.000 1.023 150 L CA -0.478 54.397 54.840 0.058 0.000 0.819 150 L CB 1.108 43.165 42.059 -0.003 0.000 1.212 150 L HN 0.572 nan 8.230 nan 0.000 0.420 151 T N 3.220 117.852 114.554 0.131 0.000 2.794 151 T HA 0.286 4.637 4.350 0.000 0.000 0.304 151 T C 0.110 174.885 174.700 0.124 0.000 0.973 151 T CA -0.271 61.913 62.100 0.140 0.000 0.972 151 T CB 0.661 69.619 68.868 0.149 0.000 0.952 151 T HN 0.142 nan 8.240 nan 0.000 0.509 152 V N 3.956 123.938 119.914 0.113 0.000 2.407 152 V HA 0.684 4.804 4.120 0.000 0.000 0.278 152 V C 0.578 176.756 176.094 0.139 0.000 1.037 152 V CA -0.374 62.006 62.300 0.133 0.000 0.900 152 V CB 1.579 33.446 31.823 0.073 0.000 0.983 152 V HN 0.876 nan 8.190 nan 0.000 0.459 153 T N 2.186 116.838 114.554 0.163 0.000 2.754 153 T HA 0.401 4.751 4.350 0.000 0.000 0.296 153 T C -0.344 174.436 174.700 0.133 0.000 1.205 153 T CA -0.416 61.760 62.100 0.127 0.000 1.009 153 T CB 1.374 70.302 68.868 0.099 0.000 1.368 153 T HN 0.837 nan 8.240 nan 0.000 0.509 154 E N 0.357 120.614 120.200 0.096 0.000 2.238 154 E HA -0.209 4.141 4.350 0.000 0.000 0.219 154 E C -0.761 175.903 176.600 0.107 0.000 1.275 154 E CA 0.071 56.519 56.400 0.081 0.000 0.714 154 E CB -1.105 28.631 29.700 0.060 0.000 1.154 154 E HN 0.330 nan 8.360 nan 0.000 0.363 155 L N 1.623 122.918 121.223 0.121 0.000 2.315 155 L HA 0.218 4.558 4.340 0.000 0.000 0.283 155 L C -0.105 176.810 176.870 0.075 0.000 1.089 155 L CA 0.192 55.115 54.840 0.138 0.000 0.833 155 L CB 0.579 42.727 42.059 0.148 0.000 1.170 155 L HN 0.041 nan 8.230 nan 0.000 0.442 156 N N 4.298 123.027 118.700 0.049 0.000 2.269 156 N HA 0.686 5.426 4.740 0.000 0.000 0.304 156 N C -1.298 174.196 175.510 -0.026 0.000 1.072 156 N CA -0.587 52.470 53.050 0.012 0.000 0.802 156 N CB 2.133 40.624 38.487 0.007 0.000 1.348 156 N HN 0.657 nan 8.380 nan 0.000 0.484 157 A N 1.207 124.012 122.820 -0.026 0.000 2.293 157 A HA 0.697 5.017 4.320 0.000 0.000 0.312 157 A C 0.912 178.479 177.584 -0.029 0.000 1.309 157 A CA 0.135 52.145 52.037 -0.045 0.000 0.839 157 A CB 0.272 19.250 19.000 -0.037 0.000 1.155 157 A HN 0.875 nan 8.150 nan 0.000 0.501 158 G N 2.335 111.115 108.800 -0.033 0.000 2.622 158 G HA2 -0.343 3.617 3.960 0.000 0.000 0.307 158 G HA3 -0.343 3.617 3.960 0.000 0.000 0.307 158 G C 1.188 176.080 174.900 -0.014 0.000 1.226 158 G CA 1.640 46.727 45.100 -0.022 0.000 0.997 158 G HN 2.008 nan 8.290 nan 0.000 0.551 159 T N -0.943 113.605 114.554 -0.009 0.000 3.086 159 T HA 0.388 4.738 4.350 0.000 0.000 0.250 159 T C 0.983 175.682 174.700 -0.000 0.000 1.074 159 T CA 0.594 62.692 62.100 -0.004 0.000 0.988 159 T CB 0.150 69.016 68.868 -0.003 0.000 0.988 159 T HN 0.510 nan 8.240 nan 0.000 0.530 160 R N 1.961 122.461 120.500 -0.001 0.000 2.234 160 R HA 0.448 4.788 4.340 0.000 0.000 0.324 160 R C -0.664 175.642 176.300 0.009 0.000 1.054 160 R CA -0.471 55.631 56.100 0.004 0.000 0.912 160 R CB 1.164 31.466 30.300 0.004 0.000 1.030 160 R HN 0.176 nan 8.270 nan 0.000 0.455 161 V N 6.117 126.040 119.914 0.015 0.000 2.488 161 V HA 0.193 4.313 4.120 0.000 0.000 0.277 161 V C 0.948 177.058 176.094 0.028 0.000 1.046 161 V CA -0.158 62.156 62.300 0.023 0.000 0.986 161 V CB 0.703 32.540 31.823 0.024 0.000 0.989 161 V HN 0.488 nan 8.190 nan 0.000 0.475 162 L N 3.450 124.695 121.223 0.037 0.000 2.376 162 L HA 0.545 4.885 4.340 0.000 0.000 0.267 162 L C 0.518 177.418 176.870 0.050 0.000 1.035 162 L CA -0.948 53.917 54.840 0.042 0.000 0.800 162 L CB 0.957 43.046 42.059 0.050 0.000 1.290 162 L HN 0.538 nan 8.230 nan 0.000 0.462 163 E N 0.480 120.709 120.200 0.048 0.000 2.415 163 E HA 0.034 4.385 4.350 0.000 0.000 0.262 163 E C -0.648 175.990 176.600 0.063 0.000 1.038 163 E CA 0.020 56.450 56.400 0.050 0.000 0.921 163 E CB 0.308 30.035 29.700 0.044 0.000 0.950 163 E HN 0.419 nan 8.360 nan 0.000 0.438 164 N N 0.279 119.018 118.700 0.064 0.000 2.416 164 N HA 0.249 4.989 4.740 0.000 0.000 0.246 164 N C -0.884 174.672 175.510 0.076 0.000 1.260 164 N CA -0.056 53.039 53.050 0.076 0.000 0.897 164 N CB 0.566 39.098 38.487 0.074 0.000 1.110 164 N HN 0.448 nan 8.380 nan 0.000 0.439 165 A N 1.017 123.887 122.820 0.083 0.000 2.515 165 A HA 0.556 4.876 4.320 0.000 0.000 0.298 165 A C -1.577 176.064 177.584 0.095 0.000 1.059 165 A CA -0.562 51.521 52.037 0.077 0.000 0.698 165 A CB 1.218 20.249 19.000 0.052 0.000 1.289 165 A HN 0.509 nan 8.150 nan 0.000 0.404 166 L N 2.820 124.114 121.223 0.119 0.000 2.277 166 L HA 0.625 4.965 4.340 0.000 0.000 0.284 166 L C -1.010 175.948 176.870 0.146 0.000 1.028 166 L CA -0.249 54.694 54.840 0.170 0.000 0.835 166 L CB 1.246 43.445 42.059 0.234 0.000 1.215 166 L HN 0.407 nan 8.230 nan 0.000 0.425 167 V N 7.441 127.406 119.914 0.084 0.000 2.350 167 V HA 0.458 4.578 4.120 0.000 0.000 0.276 167 V C -2.028 174.003 176.094 -0.104 0.000 1.028 167 V CA -1.623 60.666 62.300 -0.019 0.000 0.860 167 V CB 0.874 32.639 31.823 -0.096 0.000 0.990 167 V HN 0.669 nan 8.190 nan 0.000 0.453 168 P HA 0.244 nan 4.420 nan 0.000 0.272 168 P C -2.677 174.307 177.300 -0.526 0.000 1.223 168 P CA -1.582 61.194 63.100 -0.541 0.000 0.784 168 P CB -0.182 31.359 31.700 -0.264 0.000 0.923 169 P HA 0.060 nan 4.420 nan 0.000 0.265 169 P C -0.067 177.064 177.300 -0.281 0.000 1.193 169 P CA 0.328 63.168 63.100 -0.433 0.000 0.765 169 P CB -0.132 31.301 31.700 -0.445 0.000 0.823 170 M N 0.168 119.645 119.600 -0.205 0.000 2.210 170 M HA -0.190 4.291 4.480 0.000 0.000 0.198 170 M C 0.564 176.781 176.300 -0.138 0.000 0.319 170 M CA 1.498 56.709 55.300 -0.149 0.000 0.399 170 M CB -2.235 30.290 32.600 -0.125 0.000 1.227 170 M HN 0.586 nan 8.290 nan 0.000 0.931 171 G N -1.097 107.609 108.800 -0.157 0.000 2.975 171 G HA2 0.903 4.863 3.960 0.000 0.000 0.291 171 G HA3 0.903 4.863 3.960 0.000 0.000 0.291 171 G C -1.123 173.702 174.900 -0.124 0.000 1.334 171 G CA -0.809 44.212 45.100 -0.130 0.000 0.843 171 G HN 0.323 nan 8.290 nan 0.000 0.548 172 E N -1.195 118.947 120.200 -0.097 0.000 2.433 172 E HA 0.652 5.002 4.350 0.000 0.000 0.278 172 E C -1.520 175.043 176.600 -0.061 0.000 0.976 172 E CA -0.794 55.551 56.400 -0.092 0.000 0.793 172 E CB 2.416 32.070 29.700 -0.077 0.000 1.311 172 E HN 0.332 nan 8.360 nan 0.000 0.460 173 S N 0.208 115.872 115.700 -0.060 0.000 2.541 173 S HA 0.583 5.053 4.470 0.000 0.000 0.271 173 S C -1.160 173.429 174.600 -0.017 0.000 1.133 173 S CA -0.681 57.505 58.200 -0.024 0.000 0.876 173 S CB 2.148 65.342 63.200 -0.010 0.000 1.105 173 S HN 0.421 nan 8.310 nan 0.000 0.470 174 T N 2.001 116.558 114.554 0.005 0.000 2.841 174 T HA 0.705 5.056 4.350 0.000 0.000 0.283 174 T C -0.391 174.326 174.700 0.029 0.000 1.000 174 T CA -0.651 61.459 62.100 0.016 0.000 0.977 174 T CB 1.359 70.235 68.868 0.013 0.000 0.979 174 T HN 0.632 nan 8.240 nan 0.000 0.446 175 V N 0.318 120.256 119.914 0.041 0.000 2.960 175 V HA 0.727 4.847 4.120 0.000 0.000 0.315 175 V C -0.368 175.750 176.094 0.039 0.000 1.087 175 V CA -1.314 61.012 62.300 0.043 0.000 0.982 175 V CB 1.668 33.524 31.823 0.055 0.000 1.039 175 V HN 0.551 nan 8.190 nan 0.000 0.437 176 K N 1.752 122.171 120.400 0.033 0.000 2.414 176 K HA 0.496 4.816 4.320 0.000 0.000 0.272 176 K C -0.826 175.791 176.600 0.029 0.000 0.993 176 K CA -0.034 56.269 56.287 0.027 0.000 0.964 176 K CB 1.155 33.668 32.500 0.022 0.000 0.925 176 K HN 0.739 nan 8.250 nan 0.000 0.487 177 L N 4.241 125.479 121.223 0.024 0.000 2.441 177 L HA 0.357 4.698 4.340 0.000 0.000 0.270 177 L C -2.642 174.237 176.870 0.014 0.000 0.973 177 L CA -1.820 53.032 54.840 0.020 0.000 0.842 177 L CB 1.987 44.059 42.059 0.023 0.000 1.239 177 L HN 0.326 nan 8.230 nan 0.000 0.406 178 P HA 0.186 nan 4.420 nan 0.000 0.267 178 P C 0.312 177.616 177.300 0.007 0.000 1.200 178 P CA 0.116 63.221 63.100 0.009 0.000 0.772 178 P CB 0.732 32.437 31.700 0.007 0.000 0.855 179 S N 1.285 116.988 115.700 0.006 0.000 2.399 179 S HA -0.177 4.293 4.470 0.000 0.000 0.231 179 S C 1.143 175.745 174.600 0.003 0.000 1.022 179 S CA 1.865 60.068 58.200 0.005 0.000 0.983 179 S CB -0.749 62.454 63.200 0.005 0.000 0.803 179 S HN 0.704 nan 8.310 nan 0.000 0.480 180 D N 1.491 121.892 120.400 0.002 0.000 2.349 180 D HA 0.288 4.928 4.640 0.000 0.000 0.215 180 D C 0.579 176.878 176.300 -0.001 0.000 1.016 180 D CA 0.236 54.236 54.000 0.001 0.000 0.870 180 D CB -0.356 40.445 40.800 0.001 0.000 0.917 180 D HN 0.309 nan 8.370 nan 0.000 0.524 181 A N 0.695 123.515 122.820 -0.001 0.000 2.565 181 A HA 0.469 4.789 4.320 0.000 0.000 0.237 181 A C 1.150 178.728 177.584 -0.010 0.000 1.053 181 A CA 0.237 52.271 52.037 -0.005 0.000 0.755 181 A CB -0.177 18.821 19.000 -0.004 0.000 0.980 181 A HN 0.326 nan 8.150 nan 0.000 0.506 182 G N 0.494 109.286 108.800 -0.014 0.000 2.684 182 G HA2 0.350 4.310 3.960 0.000 0.000 0.255 182 G HA3 0.350 4.310 3.960 0.000 0.000 0.255 182 G C 1.171 176.056 174.900 -0.025 0.000 1.219 182 G CA 0.298 45.388 45.100 -0.017 0.000 0.901 182 G HN 1.486 nan 8.290 nan 0.000 0.548 183 S N -0.917 114.768 115.700 -0.025 0.000 2.470 183 S HA -0.056 4.414 4.470 0.000 0.000 0.225 183 S C 0.964 175.536 174.600 -0.048 0.000 1.006 183 S CA 0.277 58.459 58.200 -0.031 0.000 0.934 183 S CB -0.397 62.791 63.200 -0.020 0.000 0.778 183 S HN 0.758 nan 8.310 nan 0.000 0.517 184 N N 2.366 121.038 118.700 -0.046 0.000 2.401 184 N HA 0.203 4.943 4.740 0.000 0.000 0.255 184 N C -0.758 174.702 175.510 -0.084 0.000 1.110 184 N CA -0.497 52.520 53.050 -0.056 0.000 0.949 184 N CB 0.570 39.035 38.487 -0.038 0.000 1.110 184 N HN 0.122 nan 8.380 nan 0.000 0.490 185 I N 2.257 122.745 120.570 -0.137 0.000 2.396 185 I HA 0.221 4.391 4.170 0.000 0.000 0.292 185 I C 0.955 176.998 176.117 -0.125 0.000 0.999 185 I CA -0.266 60.906 61.300 -0.213 0.000 1.310 185 I CB 1.093 38.783 38.000 -0.517 0.000 1.404 185 I HN 0.661 nan 8.210 nan 0.000 0.496 186 T N 3.939 118.460 114.554 -0.055 0.000 2.906 186 T HA 0.813 5.163 4.350 0.000 0.000 0.295 186 T C -0.909 173.877 174.700 0.144 0.000 1.061 186 T CA -0.660 61.446 62.100 0.011 0.000 1.000 186 T CB 2.332 71.181 68.868 -0.032 0.000 1.103 186 T HN 0.552 nan 8.240 nan 0.000 0.486 187 Y N -1.229 119.084 120.300 0.021 0.000 2.689 187 Y HA 0.835 5.385 4.550 0.000 0.000 0.333 187 Y C -1.084 174.856 175.900 0.066 0.000 1.208 187 Y CA -1.493 56.650 58.100 0.070 0.000 1.055 187 Y CB 1.261 39.821 38.460 0.168 0.000 1.304 187 Y HN 0.857 nan 8.280 nan 0.000 0.455 188 R N 0.128 120.725 120.500 0.162 0.000 2.905 188 R HA 0.809 5.150 4.340 0.000 0.000 0.260 188 R C -1.101 175.340 176.300 0.236 0.000 1.086 188 R CA -0.734 55.414 56.100 0.081 0.000 0.978 188 R CB 2.303 32.629 30.300 0.043 0.000 1.215 188 R HN 0.964 nan 8.270 nan 0.000 0.480 189 T N -2.073 112.576 114.554 0.158 0.000 2.901 189 T HA 0.540 4.891 4.350 0.000 0.000 0.293 189 T C -0.389 174.371 174.700 0.099 0.000 1.084 189 T CA -0.804 61.388 62.100 0.154 0.000 1.008 189 T CB 1.172 70.133 68.868 0.155 0.000 1.170 189 T HN 0.174 nan 8.240 nan 0.000 0.509 190 I N 3.926 124.552 120.570 0.094 0.000 2.315 190 I HA 0.329 4.499 4.170 0.000 0.000 0.291 190 I C 0.527 176.678 176.117 0.057 0.000 1.006 190 I CA -0.619 60.725 61.300 0.074 0.000 1.265 190 I CB 0.663 38.709 38.000 0.077 0.000 1.387 190 I HN 0.869 nan 8.210 nan 0.000 0.475 191 N N 4.862 123.584 118.700 0.037 0.000 2.443 191 N HA 0.099 4.839 4.740 0.000 0.000 0.294 191 N C 0.435 175.882 175.510 -0.105 0.000 1.289 191 N CA -0.307 52.732 53.050 -0.019 0.000 0.966 191 N CB 0.351 38.845 38.487 0.013 0.000 1.122 191 N HN 0.297 nan 8.380 nan 0.000 0.569 192 D N -1.651 118.557 120.400 -0.319 0.000 2.263 192 D HA -0.115 4.525 4.640 0.000 0.000 0.208 192 D C 0.504 176.467 176.300 -0.562 0.000 0.971 192 D CA 1.361 55.054 54.000 -0.511 0.000 0.867 192 D CB -0.267 40.022 40.800 -0.852 0.000 0.929 192 D HN 0.547 nan 8.370 nan 0.000 0.492 193 Y N -1.019 119.286 120.300 0.007 0.000 2.485 193 Y HA 0.371 4.921 4.550 0.000 0.000 0.260 193 Y C 1.849 177.752 175.900 0.004 0.000 1.173 193 Y CA 0.022 58.122 58.100 0.000 0.000 1.252 193 Y CB 0.331 38.787 38.460 -0.006 0.000 1.123 193 Y HN -0.037 nan 8.280 nan 0.000 0.524 194 G N 0.011 108.850 108.800 0.065 0.000 2.159 194 G HA2 -0.159 3.801 3.960 0.000 0.000 0.256 194 G HA3 -0.159 3.801 3.960 0.000 0.000 0.256 194 G C 0.258 175.199 174.900 0.070 0.000 0.977 194 G CA 0.018 45.151 45.100 0.056 0.000 0.652 194 G HN 0.673 nan 8.290 nan 0.000 0.531 195 A N -0.341 122.536 122.820 0.093 0.000 2.306 195 A HA 0.850 5.170 4.320 0.000 0.000 0.330 195 A C 0.402 178.027 177.584 0.068 0.000 1.146 195 A CA -0.661 51.424 52.037 0.080 0.000 0.827 195 A CB 0.875 19.932 19.000 0.095 0.000 1.178 195 A HN 0.777 nan 8.150 nan 0.000 0.490 196 L N 1.841 123.096 121.223 0.052 0.000 2.410 196 L HA 0.265 4.605 4.340 0.000 0.000 0.273 196 L C 1.219 178.112 176.870 0.038 0.000 1.152 196 L CA -0.215 54.652 54.840 0.046 0.000 0.855 196 L CB 0.748 42.828 42.059 0.035 0.000 1.129 196 L HN 0.931 nan 8.230 nan 0.000 0.463 197 T N 1.079 115.654 114.554 0.036 0.000 2.847 197 T HA 0.437 4.787 4.350 0.000 0.000 0.279 197 T C -2.485 172.208 174.700 -0.012 0.000 0.984 197 T CA -2.027 60.084 62.100 0.019 0.000 0.988 197 T CB 1.104 69.986 68.868 0.024 0.000 1.040 197 T HN 0.238 nan 8.240 nan 0.000 0.528 198 P HA 0.144 nan 4.420 nan 0.000 0.269 198 P C -0.192 177.045 177.300 -0.106 0.000 1.209 198 P CA -0.415 62.654 63.100 -0.052 0.000 0.776 198 P CB 0.366 32.038 31.700 -0.047 0.000 0.876 199 K N 3.534 123.871 120.400 -0.105 0.000 2.484 199 K HA 0.092 4.413 4.320 0.000 0.000 0.280 199 K C -0.356 176.109 176.600 -0.224 0.000 1.013 199 K CA 0.605 56.796 56.287 -0.160 0.000 1.029 199 K CB 0.024 32.465 32.500 -0.098 0.000 0.902 199 K HN 0.468 nan 8.250 nan 0.000 0.481 200 M N 2.252 121.604 119.600 -0.413 0.000 2.602 200 M HA 0.194 4.675 4.480 0.000 0.000 0.312 200 M C -0.424 175.705 176.300 -0.284 0.000 1.181 200 M CA -0.827 54.232 55.300 -0.401 0.000 0.910 200 M CB 2.397 34.624 32.600 -0.621 0.000 1.723 200 M HN 0.505 nan 8.290 nan 0.000 0.459 201 T N 1.413 115.913 114.554 -0.090 0.000 2.817 201 T HA 0.337 4.687 4.350 0.000 0.000 0.293 201 T C 0.432 175.214 174.700 0.137 0.000 0.964 201 T CA -0.428 61.671 62.100 -0.000 0.000 1.085 201 T CB 0.816 69.684 68.868 -0.001 0.000 0.921 201 T HN 0.793 nan 8.240 nan 0.000 0.502 202 G N 2.184 111.048 108.800 0.106 0.000 2.365 202 G HA2 0.423 4.383 3.960 0.000 0.000 0.249 202 G HA3 0.423 4.383 3.960 0.000 0.000 0.249 202 G C -0.325 174.658 174.900 0.139 0.000 1.288 202 G CA -0.348 44.812 45.100 0.100 0.000 0.887 202 G HN 0.642 nan 8.290 nan 0.000 0.524 203 V N 4.781 124.884 119.914 0.316 0.000 2.483 203 V HA 0.358 4.478 4.120 0.000 0.000 0.295 203 V C 0.602 176.838 176.094 0.238 0.000 1.035 203 V CA -0.819 61.606 62.300 0.208 0.000 0.896 203 V CB 1.647 33.569 31.823 0.165 0.000 0.986 203 V HN 0.912 nan 8.190 nan 0.000 0.447 204 M N 3.503 123.189 119.600 0.144 0.000 2.238 204 M HA 0.288 4.768 4.480 0.000 0.000 0.347 204 M C 0.618 176.973 176.300 0.091 0.000 1.173 204 M CA 0.050 55.427 55.300 0.128 0.000 1.147 204 M CB 0.675 33.322 32.600 0.078 0.000 1.547 204 M HN 0.921 nan 8.290 nan 0.000 0.455 205 E N 0.000 120.243 120.200 0.072 0.000 2.725 205 E HA 0.000 4.350 4.350 0.000 0.000 0.291 205 E CA 0.000 56.418 56.400 0.031 0.000 0.976 205 E CB 0.000 29.707 29.700 0.011 0.000 0.812 205 E HN 0.000 nan 8.360 nan 0.000 0.440