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 3mlw_1_L DATA FIRST_RESID 1 DATA SEQUENCE QSVLTQPPSX ASGTPGQRVT IScSGNNIEN NYVYWYQQLP GSTPKLLIFR DATA SEQUENCE DDQRPSGVPD RFSGSKSGTS ASLAISGLRS EDEADYYcAS WDDSDYVFGT DATA SEQUENCE GTKVTLGQPK ANPTVTLFPP SSEELQANKA TLVcLISDFY PGAVTVAWKA DATA SEQUENCE DGSPVKAGVE TTKPSKQSNN KYAASSYLSL TPEQWKSHRS YScQVTHEGS DATA SEQUENCE TVEKTVAPT 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 176.008 176.000 0.014 0.000 1.003 1 Q CA 0.000 55.812 55.803 0.014 0.000 1.022 1 Q CB 0.000 28.746 28.738 0.013 0.000 1.108 2 S N 0.407 116.114 115.700 0.012 0.000 3.523 2 S HA -0.127 4.352 4.470 0.015 0.000 0.218 2 S C -0.825 173.779 174.600 0.006 0.000 0.645 2 S CA 0.775 58.979 58.200 0.007 0.000 1.390 2 S CB -1.213 61.993 63.200 0.010 0.000 1.199 2 S HN 0.340 nan 8.310 nan 0.000 0.375 3 V N 7.117 127.034 119.914 0.004 0.000 2.653 3 V HA 0.397 4.526 4.120 0.015 0.000 0.298 3 V C -0.569 175.528 176.094 0.005 0.000 1.097 3 V CA -0.806 61.500 62.300 0.011 0.000 0.908 3 V CB 1.771 33.607 31.823 0.021 0.000 1.024 3 V HN 0.550 nan 8.190 nan 0.000 0.435 4 L N 6.033 127.256 121.223 -0.001 0.000 2.283 4 L HA 0.426 4.775 4.340 0.015 0.000 0.287 4 L C 0.438 177.322 176.870 0.023 0.000 1.073 4 L CA -0.081 54.754 54.840 -0.008 0.000 0.822 4 L CB 1.200 43.228 42.059 -0.052 0.000 1.186 4 L HN 0.540 nan 8.230 nan 0.000 0.436 5 T N 3.643 118.214 114.554 0.028 0.000 2.737 5 T HA 0.272 4.631 4.350 0.015 0.000 0.296 5 T C -0.001 174.733 174.700 0.058 0.000 0.922 5 T CA -0.248 61.877 62.100 0.043 0.000 1.079 5 T CB 0.689 69.578 68.868 0.035 0.000 0.892 5 T HN 0.508 nan 8.240 nan 0.000 0.514 6 Q N 3.547 123.389 119.800 0.071 0.000 2.342 6 Q HA 0.384 4.733 4.340 0.015 0.000 0.267 6 Q C -2.412 173.627 176.000 0.064 0.000 1.038 6 Q CA -2.493 53.363 55.803 0.089 0.000 0.832 6 Q CB 1.927 30.737 28.738 0.119 0.000 1.323 6 Q HN 0.383 nan 8.270 nan 0.000 0.448 7 P HA 0.002 nan 4.420 nan 0.000 0.264 7 P C -2.315 174.996 177.300 0.020 0.000 1.193 7 P CA -0.976 62.141 63.100 0.027 0.000 0.763 7 P CB 0.551 32.261 31.700 0.017 0.000 0.810 8 P HA -0.146 nan 4.420 nan 0.000 0.216 8 P C 0.566 177.854 177.300 -0.020 0.000 1.153 8 P CA 1.727 64.825 63.100 -0.004 0.000 0.858 8 P CB 0.067 31.758 31.700 -0.014 0.000 0.789 12 S N -1.493 114.171 115.700 -0.060 0.000 2.579 12 S HA 0.903 5.382 4.470 0.015 0.000 0.272 12 S C -0.342 174.238 174.600 -0.033 0.000 1.141 12 S CA 0.107 58.278 58.200 -0.048 0.000 0.843 12 S CB 2.060 65.224 63.200 -0.060 0.000 1.122 12 S HN 2.226 nan 8.310 nan 0.000 0.468 13 G N 1.160 109.952 108.800 -0.014 0.000 2.742 13 G HA2 0.540 4.510 3.960 0.015 0.000 0.296 13 G HA3 0.540 4.510 3.960 0.015 0.000 0.296 13 G C -0.511 174.397 174.900 0.013 0.000 1.436 13 G CA -0.358 44.735 45.100 -0.011 0.000 0.928 13 G HN 0.813 nan 8.290 nan 0.000 0.520 14 T N 0.247 114.808 114.554 0.012 0.000 2.856 14 T HA 0.513 4.872 4.350 0.015 0.000 0.306 14 T C -2.413 172.292 174.700 0.009 0.000 1.062 14 T CA -1.096 61.017 62.100 0.021 0.000 1.083 14 T CB 1.305 70.181 68.868 0.014 0.000 0.984 14 T HN 0.218 nan 8.240 nan 0.000 0.542 15 P HA 0.284 nan 4.420 nan 0.000 0.269 15 P C 1.233 178.528 177.300 -0.010 0.000 1.209 15 P CA 0.970 64.073 63.100 0.006 0.000 0.776 15 P CB 0.196 31.905 31.700 0.014 0.000 0.876 16 G N 0.483 109.270 108.800 -0.022 0.000 2.245 16 G HA2 -0.315 3.655 3.960 0.015 0.000 0.264 16 G HA3 -0.315 3.655 3.960 0.015 0.000 0.264 16 G C 0.570 175.444 174.900 -0.044 0.000 0.985 16 G CA 0.268 45.348 45.100 -0.033 0.000 0.625 16 G HN 0.612 nan 8.290 nan 0.000 0.536 17 Q N -0.231 119.545 119.800 -0.040 0.000 2.306 17 Q HA 0.553 4.902 4.340 0.015 0.000 0.175 17 Q C 0.536 176.494 176.000 -0.071 0.000 1.107 17 Q CA -0.300 55.475 55.803 -0.047 0.000 1.170 17 Q CB 0.380 29.098 28.738 -0.034 0.000 1.376 17 Q HN 0.460 nan 8.270 nan 0.000 0.618 18 R N -0.028 120.427 120.500 -0.075 0.000 2.533 18 R HA 0.449 4.799 4.340 0.015 0.000 0.288 18 R C -2.006 174.234 176.300 -0.100 0.000 1.039 18 R CA -0.368 55.671 56.100 -0.102 0.000 0.909 18 R CB 1.391 31.630 30.300 -0.103 0.000 1.195 18 R HN 0.365 nan 8.270 nan 0.000 0.438 19 V N 2.334 122.173 119.914 -0.125 0.000 2.715 19 V HA 0.597 4.726 4.120 0.015 0.000 0.310 19 V C 0.030 176.029 176.094 -0.157 0.000 1.054 19 V CA -0.787 61.440 62.300 -0.122 0.000 0.928 19 V CB 1.818 33.573 31.823 -0.113 0.000 1.007 19 V HN 0.926 nan 8.190 nan 0.000 0.437 20 T N 1.047 115.520 114.554 -0.135 0.000 2.887 20 T HA 0.839 5.198 4.350 0.015 0.000 0.288 20 T C -0.907 173.717 174.700 -0.126 0.000 1.021 20 T CA -0.575 61.431 62.100 -0.157 0.000 1.000 20 T CB 1.562 70.353 68.868 -0.128 0.000 1.034 20 T HN 0.391 nan 8.240 nan 0.000 0.467 21 I N 2.940 123.417 120.570 -0.154 0.000 2.406 21 I HA 0.435 4.615 4.170 0.015 0.000 0.290 21 I C 0.716 176.871 176.117 0.065 0.000 0.999 21 I CA -0.816 60.459 61.300 -0.041 0.000 1.124 21 I CB 2.117 40.108 38.000 -0.015 0.000 1.289 21 I HN 0.905 nan 8.210 nan 0.000 0.441 22 S N 4.451 120.217 115.700 0.110 0.000 2.632 22 S HA 0.582 5.061 4.470 0.015 0.000 0.267 22 S C -0.409 174.343 174.600 0.254 0.000 1.276 22 S CA -0.613 57.682 58.200 0.158 0.000 0.998 22 S CB 1.731 64.984 63.200 0.088 0.000 0.953 22 S HN 0.811 nan 8.310 nan 0.000 0.547 23 c N 2.160 120.899 118.600 0.232 0.000 2.620 23 c HA 0.721 5.300 4.570 0.015 0.000 0.356 23 c C -0.447 173.691 174.090 0.079 0.000 1.082 23 c CA -0.320 56.099 56.329 0.150 0.000 1.293 23 c CB 0.301 42.868 42.510 0.094 0.000 1.836 23 c HN 0.945 nan 8.230 nan 0.000 0.453 24 S N 3.617 119.346 115.700 0.049 0.000 2.478 24 S HA 0.883 5.363 4.470 0.015 0.000 0.312 24 S C 0.318 174.926 174.600 0.014 0.000 1.094 24 S CA 0.473 58.693 58.200 0.034 0.000 1.081 24 S CB 1.195 64.416 63.200 0.036 0.000 1.007 24 S HN 1.245 nan 8.310 nan 0.000 0.475 25 G N 3.379 112.184 108.800 0.008 0.000 3.310 25 G HA2 0.381 4.350 3.960 0.015 0.000 0.174 25 G HA3 0.381 4.350 3.960 0.015 0.000 0.174 25 G C 0.074 174.976 174.900 0.003 0.000 1.097 25 G CA -0.132 44.968 45.100 -0.002 0.000 0.795 25 G HN 0.569 nan 8.290 nan 0.000 0.670 26 N N -1.063 117.637 118.700 0.001 0.000 3.400 26 N HA 0.074 4.823 4.740 0.015 0.000 0.246 26 N C 1.369 176.882 175.510 0.005 0.000 1.034 26 N CA 1.234 54.287 53.050 0.004 0.000 1.158 26 N CB -0.156 38.334 38.487 0.005 0.000 1.349 26 N HN 0.672 nan 8.380 nan 0.000 0.865 27 N N 1.573 120.284 118.700 0.018 0.000 1.613 27 N HA -0.347 4.402 4.740 0.015 0.000 0.146 27 N C 1.378 176.899 175.510 0.018 0.000 0.527 27 N CA 2.912 55.975 53.050 0.022 0.000 1.174 27 N CB -1.834 36.648 38.487 -0.008 0.000 1.340 27 N HN 0.427 nan 8.380 nan 0.000 0.437 28 I N -2.069 118.499 120.570 -0.002 0.000 2.315 28 I HA -0.241 3.938 4.170 0.015 0.000 0.251 28 I C 2.415 178.536 176.117 0.007 0.000 1.125 28 I CA 2.422 63.721 61.300 -0.001 0.000 1.392 28 I CB -0.720 37.271 38.000 -0.015 0.000 1.065 28 I HN 0.674 nan 8.210 nan 0.000 0.424 29 E N 2.276 122.479 120.200 0.004 0.000 2.049 29 E HA -0.267 4.093 4.350 0.015 0.000 0.198 29 E C 1.741 178.336 176.600 -0.007 0.000 1.007 29 E CA 2.247 58.649 56.400 0.002 0.000 0.809 29 E CB 0.007 29.708 29.700 0.001 0.000 0.749 29 E HN 0.632 nan 8.360 nan 0.000 0.450 30 N N 0.044 118.735 118.700 -0.016 0.000 2.348 30 N HA 0.035 4.784 4.740 0.015 0.000 0.183 30 N C -0.234 175.228 175.510 -0.080 0.000 1.094 30 N CA 0.009 53.033 53.050 -0.043 0.000 0.885 30 N CB 0.188 38.651 38.487 -0.041 0.000 1.065 30 N HN 0.095 nan 8.380 nan 0.000 0.472 31 N N 0.986 119.665 118.700 -0.035 0.000 2.508 31 N HA 0.123 4.872 4.740 0.015 0.000 0.285 31 N C -0.154 175.379 175.510 0.037 0.000 1.144 31 N CA -0.271 52.771 53.050 -0.014 0.000 0.978 31 N CB 0.515 39.083 38.487 0.134 0.000 1.180 31 N HN -0.035 nan 8.380 nan 0.000 0.484 32 Y N -0.033 120.357 120.300 0.150 0.000 2.652 32 Y HA 0.043 4.602 4.550 0.015 0.000 0.344 32 Y C 0.864 176.680 175.900 -0.139 0.000 1.254 32 Y CA 0.046 58.152 58.100 0.009 0.000 1.480 32 Y CB 0.289 38.785 38.460 0.059 0.000 1.345 32 Y HN 0.055 nan 8.280 nan 0.000 0.617 33 V N 2.815 122.607 119.914 -0.204 0.000 2.823 33 V HA 0.482 4.611 4.120 0.015 0.000 0.312 33 V C -1.196 174.528 176.094 -0.617 0.000 1.072 33 V CA -1.158 60.952 62.300 -0.317 0.000 0.937 33 V CB 1.792 33.540 31.823 -0.126 0.000 1.013 33 V HN 0.553 nan 8.190 nan 0.000 0.430 34 Y N 0.998 121.209 120.300 -0.149 0.000 2.545 34 Y HA 0.687 5.246 4.550 0.015 0.000 0.348 34 Y C -0.940 174.773 175.900 -0.311 0.000 1.002 34 Y CA -1.193 56.843 58.100 -0.107 0.000 1.039 34 Y CB 1.707 40.151 38.460 -0.026 0.000 1.271 34 Y HN 0.573 nan 8.280 nan 0.000 0.467 35 W N 1.211 122.474 121.300 -0.061 0.000 2.819 35 W HA 0.679 5.346 4.660 0.013 0.000 0.337 35 W C -1.620 174.742 176.519 -0.260 0.000 1.077 35 W CA -0.878 56.453 57.345 -0.023 0.000 1.226 35 W CB 1.368 30.856 29.460 0.048 0.000 1.419 35 W HN 0.324 nan 8.180 nan 0.000 0.502 36 Y N 1.205 121.804 120.300 0.499 0.000 2.462 36 Y HA 0.365 4.923 4.550 0.014 0.000 0.346 36 Y C -0.033 176.034 175.900 0.278 0.000 0.976 36 Y CA -1.278 57.035 58.100 0.355 0.000 1.044 36 Y CB 2.201 40.869 38.460 0.347 0.000 1.230 36 Y HN 0.283 nan 8.280 nan 0.000 0.455 37 Q N 2.992 122.928 119.800 0.227 0.000 2.293 37 Q HA 0.360 4.709 4.340 0.015 0.000 0.261 37 Q C -1.424 174.540 176.000 -0.060 0.000 0.960 37 Q CA -0.801 54.921 55.803 -0.135 0.000 0.882 37 Q CB 1.686 30.341 28.738 -0.138 0.000 1.275 37 Q HN 0.778 nan 8.270 nan 0.000 0.445 38 Q N 4.625 124.332 119.800 -0.155 0.000 2.347 38 Q HA 0.336 4.685 4.340 0.015 0.000 0.265 38 Q C -1.471 174.481 176.000 -0.080 0.000 1.024 38 Q CA -0.477 55.304 55.803 -0.036 0.000 0.731 38 Q CB 1.150 29.942 28.738 0.089 0.000 1.245 38 Q HN 0.697 nan 8.270 nan 0.000 0.472 39 L N 5.122 126.316 121.223 -0.048 0.000 2.417 39 L HA 0.364 4.713 4.340 0.015 0.000 0.268 39 L C -2.048 174.819 176.870 -0.005 0.000 1.158 39 L CA -1.607 53.217 54.840 -0.027 0.000 0.819 39 L CB 0.569 42.627 42.059 -0.002 0.000 1.112 39 L HN 0.512 nan 8.230 nan 0.000 0.458 40 P HA 0.041 nan 4.420 nan 0.000 0.260 40 P C 0.627 177.936 177.300 0.016 0.000 1.185 40 P CA 0.977 64.087 63.100 0.017 0.000 0.763 40 P CB 0.466 32.184 31.700 0.030 0.000 0.776 41 G N 2.051 110.858 108.800 0.012 0.000 2.175 41 G HA2 -0.198 3.771 3.960 0.015 0.000 0.244 41 G HA3 -0.198 3.771 3.960 0.015 0.000 0.244 41 G C 0.184 175.085 174.900 0.002 0.000 0.982 41 G CA 0.245 45.350 45.100 0.008 0.000 0.641 41 G HN 0.704 nan 8.290 nan 0.000 0.527 42 S N -0.680 115.020 115.700 0.000 0.000 2.671 42 S HA 0.764 5.243 4.470 0.015 0.000 0.299 42 S C -0.219 174.376 174.600 -0.009 0.000 1.116 42 S CA -0.153 58.045 58.200 -0.002 0.000 0.912 42 S CB 1.767 64.970 63.200 0.005 0.000 1.130 42 S HN 0.568 nan 8.310 nan 0.000 0.501 43 T N 3.581 118.130 114.554 -0.009 0.000 2.888 43 T HA 0.331 4.690 4.350 0.015 0.000 0.301 43 T C -2.364 172.338 174.700 0.003 0.000 1.001 43 T CA -0.417 61.673 62.100 -0.016 0.000 1.147 43 T CB -0.358 68.504 68.868 -0.009 0.000 0.931 43 T HN 0.397 nan 8.240 nan 0.000 0.541 44 P HA 0.245 nan 4.420 nan 0.000 0.266 44 P C -0.459 176.921 177.300 0.134 0.000 1.195 44 P CA -0.276 62.859 63.100 0.058 0.000 0.768 44 P CB 0.487 32.172 31.700 -0.024 0.000 0.838 45 K N 2.554 123.068 120.400 0.190 0.000 2.292 45 K HA 0.390 4.719 4.320 0.015 0.000 0.257 45 K C -0.776 175.979 176.600 0.258 0.000 0.940 45 K CA -0.755 55.639 56.287 0.178 0.000 0.811 45 K CB 0.825 33.370 32.500 0.075 0.000 1.120 45 K HN 0.354 nan 8.250 nan 0.000 0.428 46 L N 7.335 128.690 121.223 0.220 0.000 2.361 46 L HA 0.118 4.467 4.340 0.015 0.000 0.278 46 L C -0.046 176.831 176.870 0.012 0.000 1.113 46 L CA 0.245 55.105 54.840 0.034 0.000 0.849 46 L CB 0.432 42.551 42.059 0.099 0.000 1.155 46 L HN 0.949 nan 8.230 nan 0.000 0.452 47 L N 6.188 127.387 121.223 -0.039 0.000 2.388 47 L HA 0.260 4.609 4.340 0.015 0.000 0.209 47 L C 0.464 177.354 176.870 0.034 0.000 1.061 47 L CA 0.454 55.262 54.840 -0.054 0.000 0.834 47 L CB 0.359 42.340 42.059 -0.130 0.000 1.029 47 L HN 0.591 nan 8.230 nan 0.000 0.473 48 I N -2.872 117.758 120.570 0.100 0.000 2.827 48 I HA 0.427 4.606 4.170 0.015 0.000 0.298 48 I C -1.376 174.866 176.117 0.208 0.000 1.235 48 I CA -0.912 60.448 61.300 0.099 0.000 1.021 48 I CB 2.372 40.406 38.000 0.056 0.000 1.259 48 I HN -0.120 nan 8.210 nan 0.000 0.427 49 F N 1.194 121.168 119.950 0.040 0.000 2.588 49 F HA 0.776 5.312 4.527 0.014 0.000 0.314 49 F C 0.354 176.031 175.800 -0.205 0.000 1.069 49 F CA -1.311 56.690 58.000 0.002 0.000 0.931 49 F CB 1.513 40.622 39.000 0.180 0.000 1.260 49 F HN 0.622 nan 8.300 nan 0.000 0.465 50 R N 2.626 122.904 120.500 -0.370 0.000 3.205 50 R HA -0.226 4.123 4.340 0.015 0.000 0.249 50 R C -0.569 175.612 176.300 -0.198 0.000 0.937 50 R CA 1.040 56.867 56.100 -0.456 0.000 0.641 50 R CB -1.864 28.084 30.300 -0.587 0.000 1.114 50 R HN 0.974 nan 8.270 nan 0.000 0.451 51 D N -1.911 118.400 120.400 -0.149 0.000 3.429 51 D HA -0.229 4.420 4.640 0.015 0.000 0.200 51 D C 0.563 176.852 176.300 -0.017 0.000 1.351 51 D CA 2.390 56.379 54.000 -0.018 0.000 2.227 51 D CB -1.126 39.694 40.800 0.034 0.000 1.277 51 D HN 0.699 nan 8.370 nan 0.000 0.455 52 D N -0.296 120.036 120.400 -0.113 0.000 2.567 52 D HA 0.141 4.790 4.640 0.015 0.000 0.268 52 D C -0.228 175.934 176.300 -0.229 0.000 1.448 52 D CA -0.126 53.799 54.000 -0.123 0.000 0.811 52 D CB -0.374 40.380 40.800 -0.077 0.000 1.192 52 D HN 0.255 nan 8.370 nan 0.000 0.488 53 Q N 0.986 120.518 119.800 -0.447 0.000 2.241 53 Q HA 0.494 4.843 4.340 0.015 0.000 0.254 53 Q C -0.164 175.396 176.000 -0.733 0.000 0.917 53 Q CA -0.704 54.699 55.803 -0.667 0.000 0.919 53 Q CB 2.098 30.235 28.738 -1.003 0.000 1.237 53 Q HN 0.234 nan 8.270 nan 0.000 0.434 54 R N 1.643 121.944 120.500 -0.331 0.000 2.445 54 R HA 0.573 4.922 4.340 0.015 0.000 0.308 54 R C -2.786 173.606 176.300 0.153 0.000 0.961 54 R CA -2.200 53.863 56.100 -0.062 0.000 0.862 54 R CB 0.459 30.765 30.300 0.011 0.000 1.144 54 R HN 0.258 nan 8.270 nan 0.000 0.447 55 P HA -0.062 nan 4.420 nan 0.000 0.268 55 P C -0.250 177.156 177.300 0.177 0.000 1.208 55 P CA -0.190 63.118 63.100 0.348 0.000 0.777 55 P CB 0.612 32.456 31.700 0.239 0.000 0.875 56 S N 1.009 116.793 115.700 0.141 0.000 2.525 56 S HA 0.398 4.877 4.470 0.015 0.000 0.285 56 S C 1.175 175.823 174.600 0.079 0.000 1.283 56 S CA 0.400 58.657 58.200 0.095 0.000 1.072 56 S CB -0.550 62.696 63.200 0.076 0.000 0.867 56 S HN 0.987 nan 8.310 nan 0.000 0.492 57 G N 1.723 110.567 108.800 0.074 0.000 2.229 57 G HA2 -0.160 3.809 3.960 0.015 0.000 0.189 57 G HA3 -0.160 3.809 3.960 0.015 0.000 0.189 57 G C -0.178 174.770 174.900 0.080 0.000 1.000 57 G CA -0.177 44.965 45.100 0.068 0.000 0.663 57 G HN 1.148 nan 8.290 nan 0.000 0.493 58 V N 2.912 122.881 119.914 0.092 0.000 2.370 58 V HA 0.527 4.656 4.120 0.015 0.000 0.283 58 V C -1.476 174.712 176.094 0.156 0.000 1.023 58 V CA -1.542 60.828 62.300 0.116 0.000 0.857 58 V CB 1.504 33.374 31.823 0.080 0.000 0.985 58 V HN 0.144 nan 8.190 nan 0.000 0.443 59 P HA 0.022 nan 4.420 nan 0.000 0.269 59 P C 0.257 177.652 177.300 0.159 0.000 1.211 59 P CA 0.026 63.229 63.100 0.172 0.000 0.781 59 P CB 0.458 32.268 31.700 0.183 0.000 0.877 60 D N 1.154 121.589 120.400 0.058 0.000 2.325 60 D HA -0.049 4.600 4.640 0.015 0.000 0.225 60 D C 0.907 177.181 176.300 -0.044 0.000 1.096 60 D CA 0.100 54.113 54.000 0.021 0.000 0.844 60 D CB -0.147 40.653 40.800 0.001 0.000 0.925 60 D HN 0.447 nan 8.370 nan 0.000 0.513 61 R N -0.461 119.967 120.500 -0.119 0.000 2.276 61 R HA 0.146 4.495 4.340 0.015 0.000 0.196 61 R C 0.034 176.088 176.300 -0.410 0.000 0.961 61 R CA -0.121 55.814 56.100 -0.275 0.000 1.024 61 R CB -0.472 29.619 30.300 -0.348 0.000 0.940 61 R HN -0.019 nan 8.270 nan 0.000 0.480 62 F N 1.734 121.637 119.950 -0.078 0.000 2.420 62 F HA 0.305 4.840 4.527 0.013 0.000 0.352 62 F C 0.430 176.152 175.800 -0.130 0.000 1.108 62 F CA -0.484 57.447 58.000 -0.116 0.000 1.162 62 F CB 1.662 40.619 39.000 -0.072 0.000 1.118 62 F HN -0.085 nan 8.300 nan 0.000 0.510 63 S N 2.597 118.279 115.700 -0.030 0.000 2.575 63 S HA 0.778 5.257 4.470 0.015 0.000 0.278 63 S C -0.579 173.927 174.600 -0.156 0.000 1.139 63 S CA -0.552 57.597 58.200 -0.086 0.000 0.954 63 S CB 1.227 64.367 63.200 -0.100 0.000 1.054 63 S HN 0.900 nan 8.310 nan 0.000 0.483 64 G N 1.915 110.639 108.800 -0.127 0.000 2.416 64 G HA2 0.664 4.633 3.960 0.015 0.000 0.329 64 G HA3 0.664 4.633 3.960 0.015 0.000 0.329 64 G C -0.584 174.284 174.900 -0.053 0.000 1.173 64 G CA -0.446 44.578 45.100 -0.127 0.000 0.929 64 G HN 1.261 nan 8.290 nan 0.000 0.475 65 S N 0.581 116.271 115.700 -0.016 0.000 2.588 65 S HA 0.821 5.300 4.470 0.015 0.000 0.275 65 S C -1.010 173.634 174.600 0.073 0.000 1.130 65 S CA -0.921 57.287 58.200 0.013 0.000 0.855 65 S CB 2.628 65.819 63.200 -0.015 0.000 1.116 65 S HN 0.792 nan 8.310 nan 0.000 0.472 66 K N 0.800 121.235 120.400 0.059 0.000 2.550 66 K HA 0.589 4.919 4.320 0.015 0.000 0.252 66 K C -1.810 174.816 176.600 0.042 0.000 0.943 66 K CA -0.358 55.971 56.287 0.070 0.000 0.806 66 K CB 1.861 34.406 32.500 0.076 0.000 1.289 66 K HN 1.027 nan 8.250 nan 0.000 0.435 67 S N 2.122 117.845 115.700 0.039 0.000 2.614 67 S HA 0.713 5.192 4.470 0.015 0.000 0.275 67 S C 0.420 175.035 174.600 0.024 0.000 1.161 67 S CA -0.099 58.116 58.200 0.025 0.000 0.969 67 S CB 1.410 64.621 63.200 0.018 0.000 1.059 67 S HN 1.170 nan 8.310 nan 0.000 0.482 68 G N 2.495 111.306 108.800 0.018 0.000 2.591 68 G HA2 -0.372 3.597 3.960 0.015 0.000 0.298 68 G HA3 -0.372 3.597 3.960 0.015 0.000 0.298 68 G C 0.901 175.810 174.900 0.016 0.000 1.195 68 G CA 0.778 45.886 45.100 0.014 0.000 0.989 68 G HN 1.744 nan 8.290 nan 0.000 0.551 69 T N 0.719 115.283 114.554 0.016 0.000 3.148 69 T HA 0.484 4.843 4.350 0.015 0.000 0.253 69 T C 0.934 175.647 174.700 0.022 0.000 1.134 69 T CA 1.786 63.896 62.100 0.015 0.000 1.051 69 T CB -0.861 68.014 68.868 0.013 0.000 0.959 69 T HN 1.795 nan 8.240 nan 0.000 0.525 70 S N -0.502 115.218 115.700 0.033 0.000 2.685 70 S HA 0.893 5.373 4.470 0.015 0.000 0.282 70 S C -1.045 173.602 174.600 0.078 0.000 1.159 70 S CA -0.407 57.824 58.200 0.051 0.000 0.833 70 S CB 1.894 65.125 63.200 0.051 0.000 1.151 70 S HN 0.410 nan 8.310 nan 0.000 0.485 71 A N 0.449 123.348 122.820 0.131 0.000 2.609 71 A HA 0.901 5.230 4.320 0.015 0.000 0.291 71 A C -0.791 176.979 177.584 0.309 0.000 1.096 71 A CA -0.718 51.447 52.037 0.213 0.000 0.684 71 A CB 1.492 20.648 19.000 0.260 0.000 1.282 71 A HN 1.005 nan 8.150 nan 0.000 0.412 72 S N -0.513 115.335 115.700 0.247 0.000 2.541 72 S HA 0.641 5.120 4.470 0.015 0.000 0.280 72 S C -1.630 172.764 174.600 -0.342 0.000 1.112 72 S CA -0.389 57.828 58.200 0.027 0.000 0.925 72 S CB 1.546 64.726 63.200 -0.034 0.000 1.067 72 S HN 1.116 nan 8.310 nan 0.000 0.479 73 L N 3.419 124.200 121.223 -0.736 0.000 2.294 73 L HA 0.799 5.148 4.340 0.015 0.000 0.283 73 L C -0.245 176.322 176.870 -0.505 0.000 1.015 73 L CA -0.386 53.873 54.840 -0.968 0.000 0.831 73 L CB 0.606 41.689 42.059 -1.627 0.000 1.217 73 L HN 0.719 nan 8.230 nan 0.000 0.420 74 A N 6.717 129.326 122.820 -0.351 0.000 2.276 74 A HA 0.658 4.987 4.320 0.015 0.000 0.300 74 A C -0.345 177.086 177.584 -0.255 0.000 1.235 74 A CA -0.310 51.576 52.037 -0.252 0.000 0.867 74 A CB -0.200 18.689 19.000 -0.186 0.000 1.137 74 A HN 0.704 nan 8.150 nan 0.000 0.527 75 I N 2.734 123.139 120.570 -0.274 0.000 2.359 75 I HA 0.213 4.392 4.170 0.015 0.000 0.284 75 I C 0.335 176.275 176.117 -0.295 0.000 1.018 75 I CA 0.025 61.120 61.300 -0.342 0.000 1.173 75 I CB 1.398 39.198 38.000 -0.333 0.000 1.326 75 I HN 0.465 nan 8.210 nan 0.000 0.462 76 S N 3.645 119.154 115.700 -0.318 0.000 2.616 76 S HA 0.599 5.078 4.470 0.015 0.000 0.277 76 S C 0.748 175.209 174.600 -0.231 0.000 1.234 76 S CA 0.040 58.102 58.200 -0.229 0.000 1.028 76 S CB 1.535 64.624 63.200 -0.185 0.000 0.988 76 S HN 1.033 nan 8.310 nan 0.000 0.522 77 G N 1.737 110.444 108.800 -0.154 0.000 2.324 77 G HA2 -0.216 3.753 3.960 0.015 0.000 0.292 77 G HA3 -0.216 3.753 3.960 0.015 0.000 0.292 77 G C -0.284 174.547 174.900 -0.115 0.000 1.079 77 G CA -0.355 44.672 45.100 -0.121 0.000 1.026 77 G HN 0.602 nan 8.290 nan 0.000 0.506 78 L N 1.110 122.273 121.223 -0.099 0.000 2.562 78 L HA 0.347 4.696 4.340 0.015 0.000 0.271 78 L C 1.145 177.996 176.870 -0.033 0.000 1.167 78 L CA 0.406 55.200 54.840 -0.076 0.000 0.917 78 L CB 0.158 42.181 42.059 -0.060 0.000 1.187 78 L HN 0.421 nan 8.230 nan 0.000 0.482 79 R N 2.481 122.973 120.500 -0.014 0.000 2.787 79 R HA 0.307 4.656 4.340 0.015 0.000 0.271 79 R C 1.192 177.521 176.300 0.049 0.000 0.993 79 R CA 0.118 56.228 56.100 0.018 0.000 0.993 79 R CB 1.300 31.613 30.300 0.023 0.000 1.155 79 R HN 0.730 nan 8.270 nan 0.000 0.486 80 S N 0.222 115.954 115.700 0.053 0.000 2.440 80 S HA -0.193 4.286 4.470 0.015 0.000 0.238 80 S C 1.278 175.928 174.600 0.083 0.000 1.010 80 S CA 1.579 59.821 58.200 0.069 0.000 0.972 80 S CB -0.245 62.993 63.200 0.063 0.000 0.774 80 S HN 0.755 nan 8.310 nan 0.000 0.501 81 E N 0.617 120.868 120.200 0.086 0.000 2.481 81 E HA 0.001 4.360 4.350 0.015 0.000 0.195 81 E C 0.540 177.228 176.600 0.147 0.000 1.047 81 E CA 0.619 57.080 56.400 0.102 0.000 0.867 81 E CB -0.247 29.509 29.700 0.094 0.000 0.858 81 E HN 0.412 nan 8.360 nan 0.000 0.513 82 D N 1.640 122.142 120.400 0.170 0.000 2.349 82 D HA -0.070 4.579 4.640 0.015 0.000 0.224 82 D C -0.025 176.443 176.300 0.281 0.000 1.029 82 D CA 0.430 54.594 54.000 0.274 0.000 0.879 82 D CB -0.043 40.891 40.800 0.223 0.000 0.906 82 D HN 0.384 nan 8.370 nan 0.000 0.528 83 E N 0.820 121.125 120.200 0.175 0.000 2.081 83 E HA 0.337 4.696 4.350 0.015 0.000 0.270 83 E C -0.611 176.051 176.600 0.104 0.000 1.180 83 E CA -0.330 56.155 56.400 0.143 0.000 0.926 83 E CB 0.146 29.908 29.700 0.103 0.000 1.035 83 E HN 0.115 nan 8.360 nan 0.000 0.418 84 A N 4.362 127.243 122.820 0.103 0.000 2.493 84 A HA 0.368 4.697 4.320 0.015 0.000 0.300 84 A C -1.551 175.942 177.584 -0.153 0.000 1.152 84 A CA -0.964 51.028 52.037 -0.075 0.000 0.643 84 A CB 1.124 19.986 19.000 -0.230 0.000 1.316 84 A HN 0.548 nan 8.150 nan 0.000 0.469 85 D N 0.439 120.667 120.400 -0.287 0.000 2.225 85 D HA 0.568 5.217 4.640 0.015 0.000 0.248 85 D C -1.498 174.460 176.300 -0.569 0.000 1.096 85 D CA 0.869 54.677 54.000 -0.320 0.000 0.863 85 D CB 0.782 41.437 40.800 -0.242 0.000 1.156 85 D HN 0.336 nan 8.370 nan 0.000 0.450 86 Y N 1.403 121.577 120.300 -0.210 0.000 2.341 86 Y HA 0.362 4.922 4.550 0.017 0.000 0.338 86 Y C -0.512 175.314 175.900 -0.123 0.000 0.965 86 Y CA -0.856 57.227 58.100 -0.029 0.000 1.108 86 Y CB 1.199 39.738 38.460 0.133 0.000 1.180 86 Y HN 0.246 nan 8.280 nan 0.000 0.458 87 Y N 2.092 122.658 120.300 0.444 0.000 2.376 87 Y HA 0.519 5.077 4.550 0.013 0.000 0.340 87 Y C 0.355 176.390 175.900 0.225 0.000 0.965 87 Y CA -1.288 57.006 58.100 0.323 0.000 1.078 87 Y CB 1.246 39.879 38.460 0.289 0.000 1.193 87 Y HN 0.766 nan 8.280 nan 0.000 0.452 88 c N 0.834 119.394 118.600 -0.067 0.000 2.345 88 c HA 1.016 5.596 4.570 0.015 0.000 0.369 88 c C 0.194 174.120 174.090 -0.273 0.000 1.273 88 c CA -0.455 55.432 56.329 -0.737 0.000 2.310 88 c CB 0.569 42.237 42.510 -1.403 0.000 2.219 88 c HN 1.078 nan 8.230 nan 0.000 0.587 89 A N 0.388 122.952 122.820 -0.427 0.000 2.567 89 A HA 0.908 5.237 4.320 0.015 0.000 0.291 89 A C -0.450 176.853 177.584 -0.467 0.000 1.048 89 A CA 0.301 52.017 52.037 -0.535 0.000 0.661 89 A CB 0.658 19.190 19.000 -0.780 0.000 1.288 89 A HN 2.674 nan 8.150 nan 0.000 0.424 90 S N -1.493 113.792 115.700 -0.692 0.000 2.671 90 S HA 0.702 5.181 4.470 0.015 0.000 0.270 90 S C -1.948 172.275 174.600 -0.628 0.000 1.166 90 S CA -0.729 57.216 58.200 -0.424 0.000 0.868 90 S CB 0.158 63.279 63.200 -0.132 0.000 1.190 90 S HN 1.332 nan 8.310 nan 0.000 0.494 91 W N 1.479 122.747 121.300 -0.054 0.000 2.429 91 W HA 0.611 5.281 4.660 0.017 0.000 0.314 91 W C -0.247 176.253 176.519 -0.031 0.000 1.062 91 W CA -0.112 57.224 57.345 -0.015 0.000 1.211 91 W CB 0.959 30.472 29.460 0.089 0.000 1.305 91 W HN 0.669 nan 8.180 nan 0.000 0.476 92 D N 2.311 122.812 120.400 0.168 0.000 2.198 92 D HA 0.079 4.729 4.640 0.015 0.000 0.245 92 D C -0.074 176.299 176.300 0.122 0.000 1.079 92 D CA -0.191 53.871 54.000 0.102 0.000 0.854 92 D CB 1.451 42.276 40.800 0.042 0.000 1.148 92 D HN 0.644 nan 8.370 nan 0.000 0.456 93 D N 0.535 120.984 120.400 0.082 0.000 2.538 93 D HA 0.087 4.736 4.640 0.015 0.000 0.231 93 D C 0.953 177.276 176.300 0.038 0.000 1.229 93 D CA -0.358 53.678 54.000 0.060 0.000 0.828 93 D CB 0.528 41.352 40.800 0.041 0.000 1.035 93 D HN 0.061 nan 8.370 nan 0.000 0.495 94 S N 0.468 116.190 115.700 0.036 0.000 2.423 94 S HA -0.134 4.345 4.470 0.015 0.000 0.238 94 S C -0.152 174.462 174.600 0.024 0.000 1.028 94 S CA 1.209 59.424 58.200 0.026 0.000 1.000 94 S CB -0.431 62.784 63.200 0.024 0.000 0.797 94 S HN 0.473 nan 8.310 nan 0.000 0.487 95 D N -2.455 118.156 120.400 0.352 0.000 10.309 95 D HA -0.083 4.567 4.640 0.015 0.000 0.277 95 D C -1.260 175.221 176.300 0.302 0.000 2.904 95 D CA -0.130 54.041 54.000 0.285 0.000 2.803 95 D CB -0.615 40.273 40.800 0.147 0.000 1.151 95 D HN 0.198 nan 8.370 nan 0.000 0.807 96 Y N 0.861 121.129 120.300 -0.054 0.000 2.320 96 Y HA 0.567 5.126 4.550 0.014 0.000 0.324 96 Y C 0.163 175.867 175.900 -0.326 0.000 1.190 96 Y CA 0.075 57.899 58.100 -0.459 0.000 1.215 96 Y CB 1.213 39.267 38.460 -0.677 0.000 1.221 96 Y HN 0.226 nan 8.280 nan 0.000 0.486 97 V N 5.395 124.907 119.914 -0.671 0.000 2.777 97 V HA 0.342 4.471 4.120 0.015 0.000 0.306 97 V C -1.165 174.575 176.094 -0.591 0.000 1.112 97 V CA -1.293 60.771 62.300 -0.393 0.000 0.917 97 V CB 1.598 33.286 31.823 -0.224 0.000 1.018 97 V HN 0.526 nan 8.190 nan 0.000 0.426 98 F N 1.578 121.401 119.950 -0.212 0.000 2.425 98 F HA 0.745 5.283 4.527 0.018 0.000 0.331 98 F C 1.254 177.001 175.800 -0.088 0.000 1.085 98 F CA -0.135 57.762 58.000 -0.172 0.000 1.028 98 F CB 1.541 40.427 39.000 -0.190 0.000 1.177 98 F HN 0.682 nan 8.300 nan 0.000 0.487 99 G N 0.137 109.024 108.800 0.146 0.000 2.699 99 G HA2 0.252 4.222 3.960 0.015 0.000 0.246 99 G HA3 0.252 4.222 3.960 0.015 0.000 0.246 99 G C 0.949 176.002 174.900 0.254 0.000 1.219 99 G CA 0.063 45.245 45.100 0.138 0.000 0.866 99 G HN 0.791 nan 8.290 nan 0.000 0.572 100 T N -2.244 112.420 114.554 0.183 0.000 2.915 100 T HA 0.350 4.709 4.350 0.015 0.000 0.269 100 T C 1.288 176.141 174.700 0.255 0.000 1.071 100 T CA 1.096 63.306 62.100 0.183 0.000 1.132 100 T CB -0.426 68.507 68.868 0.109 0.000 0.878 100 T HN 2.313 nan 8.240 nan 0.000 0.479 101 G N -0.569 108.350 108.800 0.200 0.000 2.640 101 G HA2 0.259 4.228 3.960 0.015 0.000 0.686 101 G HA3 0.259 4.228 3.960 0.015 0.000 0.686 101 G C -0.752 174.103 174.900 -0.075 0.000 1.229 101 G CA -0.584 44.463 45.100 -0.090 0.000 0.796 101 G HN 0.478 nan 8.290 nan 0.000 0.654 102 T N 2.121 116.594 114.554 -0.134 0.000 2.937 102 T HA 0.485 4.844 4.350 0.015 0.000 0.297 102 T C -0.107 174.595 174.700 0.004 0.000 0.991 102 T CA -0.693 61.404 62.100 -0.005 0.000 0.990 102 T CB 1.747 70.668 68.868 0.089 0.000 0.991 102 T HN 0.629 nan 8.240 nan 0.000 0.440 103 K N 3.389 123.785 120.400 -0.007 0.000 2.285 103 K HA 0.482 4.811 4.320 0.015 0.000 0.286 103 K C -0.821 175.796 176.600 0.029 0.000 1.072 103 K CA -0.400 55.886 56.287 -0.001 0.000 0.913 103 K CB 0.610 33.090 32.500 -0.035 0.000 1.067 103 K HN 0.352 nan 8.250 nan 0.000 0.479 104 V N 4.714 124.690 119.914 0.103 0.000 2.350 104 V HA 0.132 4.261 4.120 0.015 0.000 0.276 104 V C 0.878 177.006 176.094 0.058 0.000 1.028 104 V CA -0.509 61.850 62.300 0.099 0.000 0.860 104 V CB 1.003 32.951 31.823 0.209 0.000 0.990 104 V HN 0.968 nan 8.190 nan 0.000 0.453 105 T N 4.251 118.800 114.554 -0.008 0.000 2.861 105 T HA 0.665 5.024 4.350 0.015 0.000 0.265 105 T C -0.716 173.995 174.700 0.019 0.000 1.104 105 T CA -0.594 61.495 62.100 -0.019 0.000 0.987 105 T CB 1.026 69.812 68.868 -0.136 0.000 2.051 105 T HN 0.174 nan 8.240 nan 0.000 0.570 106 L N 1.021 122.333 121.223 0.148 0.000 2.343 106 L HA 0.671 5.020 4.340 0.015 0.000 0.278 106 L C 0.921 177.897 176.870 0.176 0.000 0.996 106 L CA -0.257 54.728 54.840 0.241 0.000 0.831 106 L CB 1.141 43.304 42.059 0.174 0.000 1.232 106 L HN 1.050 nan 8.230 nan 0.000 0.413 107 G N 2.564 111.483 108.800 0.199 0.000 3.192 107 G HA2 0.304 4.273 3.960 0.015 0.000 0.239 107 G HA3 0.304 4.273 3.960 0.015 0.000 0.239 107 G C 0.190 175.036 174.900 -0.090 0.000 1.084 107 G CA 0.171 45.303 45.100 0.054 0.000 0.784 107 G HN 0.580 nan 8.290 nan 0.000 0.540 108 Q N -0.770 118.913 119.800 -0.195 0.000 2.832 108 Q HA 0.520 4.869 4.340 0.015 0.000 0.329 108 Q C -3.189 172.706 176.000 -0.175 0.000 0.816 108 Q CA -1.568 54.068 55.803 -0.279 0.000 0.804 108 Q CB 0.718 29.163 28.738 -0.488 0.000 1.376 108 Q HN -0.029 nan 8.270 nan 0.000 0.503 109 P HA 0.299 nan 4.420 nan 0.000 0.284 109 P C -1.179 176.180 177.300 0.099 0.000 1.258 109 P CA -0.489 62.612 63.100 0.003 0.000 0.824 109 P CB 1.012 32.712 31.700 0.001 0.000 1.038 110 K N 0.646 121.164 120.400 0.197 0.000 2.380 110 K HA 0.484 4.814 4.320 0.015 0.000 0.267 110 K C -0.041 176.697 176.600 0.229 0.000 0.990 110 K CA 0.078 56.543 56.287 0.295 0.000 0.946 110 K CB 0.216 32.852 32.500 0.226 0.000 0.937 110 K HN 0.607 nan 8.250 nan 0.000 0.491 111 A N 2.816 125.804 122.820 0.281 0.000 2.465 111 A HA 0.292 4.621 4.320 0.015 0.000 0.292 111 A C -1.015 176.624 177.584 0.092 0.000 1.041 111 A CA -1.034 51.102 52.037 0.166 0.000 0.718 111 A CB 0.865 19.947 19.000 0.136 0.000 1.266 111 A HN 0.678 nan 8.150 nan 0.000 0.403 112 N N 2.992 121.715 118.700 0.038 0.000 2.503 112 N HA 0.419 5.168 4.740 0.015 0.000 0.267 112 N C -2.466 173.000 175.510 -0.073 0.000 1.214 112 N CA -0.694 52.311 53.050 -0.075 0.000 0.959 112 N CB 0.735 39.222 38.487 0.001 0.000 1.142 112 N HN 0.496 nan 8.380 nan 0.000 0.455 113 P HA 0.130 nan 4.420 nan 0.000 0.279 113 P C -0.515 176.772 177.300 -0.022 0.000 1.252 113 P CA -0.319 62.767 63.100 -0.023 0.000 0.811 113 P CB 0.644 32.231 31.700 -0.188 0.000 1.035 114 T N -1.416 113.150 114.554 0.020 0.000 2.794 114 T HA 0.516 4.875 4.350 0.015 0.000 0.280 114 T C -0.291 174.396 174.700 -0.022 0.000 0.987 114 T CA -0.654 61.442 62.100 -0.007 0.000 0.993 114 T CB 0.605 69.474 68.868 0.003 0.000 0.939 114 T HN 0.126 nan 8.240 nan 0.000 0.449 115 V N 3.877 123.757 119.914 -0.057 0.000 2.459 115 V HA 0.713 4.842 4.120 0.015 0.000 0.295 115 V C 0.496 176.528 176.094 -0.102 0.000 1.029 115 V CA -0.810 61.440 62.300 -0.084 0.000 0.874 115 V CB 1.653 33.405 31.823 -0.118 0.000 0.985 115 V HN 1.209 nan 8.190 nan 0.000 0.438 116 T N 2.866 117.348 114.554 -0.121 0.000 2.812 116 T HA 0.737 5.096 4.350 0.015 0.000 0.282 116 T C -1.070 173.476 174.700 -0.257 0.000 0.990 116 T CA -0.633 61.338 62.100 -0.215 0.000 0.960 116 T CB 1.558 70.277 68.868 -0.249 0.000 0.948 116 T HN 0.451 nan 8.240 nan 0.000 0.438 117 L N 3.902 124.949 121.223 -0.293 0.000 2.343 117 L HA 0.723 5.072 4.340 0.015 0.000 0.278 117 L C -1.724 175.008 176.870 -0.230 0.000 0.996 117 L CA -1.017 53.719 54.840 -0.174 0.000 0.831 117 L CB 0.591 42.609 42.059 -0.068 0.000 1.232 117 L HN 0.707 nan 8.230 nan 0.000 0.413 118 F N 6.830 126.796 119.950 0.026 0.000 2.404 118 F HA 0.649 5.185 4.527 0.014 0.000 0.339 118 F C -1.761 174.027 175.800 -0.020 0.000 1.105 118 F CA -1.594 56.410 58.000 0.008 0.000 1.087 118 F CB 0.854 39.848 39.000 -0.010 0.000 1.143 118 F HN 0.440 nan 8.300 nan 0.000 0.491 119 P HA 0.311 nan 4.420 nan 0.000 0.282 119 P C -2.769 174.395 177.300 -0.225 0.000 1.287 119 P CA -1.909 61.121 63.100 -0.116 0.000 0.792 119 P CB 0.249 31.948 31.700 -0.002 0.000 1.163 120 P HA 0.087 nan 4.420 nan 0.000 0.271 120 P C 0.088 177.246 177.300 -0.236 0.000 1.218 120 P CA 0.130 62.983 63.100 -0.411 0.000 0.780 120 P CB 0.137 31.453 31.700 -0.641 0.000 0.901 121 S N 0.666 116.281 115.700 -0.143 0.000 2.617 121 S HA 0.157 4.636 4.470 0.015 0.000 0.269 121 S C 1.247 175.814 174.600 -0.056 0.000 1.292 121 S CA -0.326 57.830 58.200 -0.074 0.000 1.010 121 S CB 0.496 63.656 63.200 -0.067 0.000 0.944 121 S HN 0.326 nan 8.310 nan 0.000 0.536 122 S N 1.761 117.452 115.700 -0.014 0.000 2.372 122 S HA -0.178 4.301 4.470 0.015 0.000 0.227 122 S C 2.003 176.597 174.600 -0.010 0.000 1.044 122 S CA 1.667 59.870 58.200 0.004 0.000 1.050 122 S CB -0.583 62.628 63.200 0.019 0.000 0.901 122 S HN 0.921 nan 8.310 nan 0.000 0.447 123 E N 1.483 121.670 120.200 -0.021 0.000 2.208 123 E HA -0.118 4.241 4.350 0.015 0.000 0.193 123 E C 1.833 178.413 176.600 -0.033 0.000 0.988 123 E CA 0.735 57.121 56.400 -0.023 0.000 0.828 123 E CB -0.390 29.296 29.700 -0.023 0.000 0.763 123 E HN 0.680 nan 8.360 nan 0.000 0.478 124 E N 1.084 121.253 120.200 -0.052 0.000 2.106 124 E HA -0.082 4.277 4.350 0.015 0.000 0.192 124 E C 2.315 178.881 176.600 -0.057 0.000 0.984 124 E CA 0.393 56.754 56.400 -0.064 0.000 0.806 124 E CB 0.031 29.675 29.700 -0.093 0.000 0.750 124 E HN 0.241 nan 8.360 nan 0.000 0.458 125 L N 0.561 121.753 121.223 -0.050 0.000 2.083 125 L HA -0.218 4.131 4.340 0.015 0.000 0.209 125 L C 2.603 179.473 176.870 -0.000 0.000 1.083 125 L CA 1.258 56.086 54.840 -0.020 0.000 0.752 125 L CB -0.373 41.692 42.059 0.010 0.000 0.899 125 L HN 0.202 nan 8.230 nan 0.000 0.433 126 Q N -0.204 119.594 119.800 -0.002 0.000 2.170 126 Q HA -0.127 4.222 4.340 0.015 0.000 0.203 126 Q C 2.043 178.040 176.000 -0.004 0.000 0.976 126 Q CA 1.356 57.161 55.803 0.003 0.000 0.858 126 Q CB -0.189 28.550 28.738 0.001 0.000 0.907 126 Q HN 0.522 nan 8.270 nan 0.000 0.433 127 A N 1.144 123.955 122.820 -0.014 0.000 2.259 127 A HA -0.016 4.313 4.320 0.015 0.000 0.208 127 A C 0.388 177.963 177.584 -0.016 0.000 1.201 127 A CA 0.258 52.284 52.037 -0.017 0.000 0.824 127 A CB -0.352 18.633 19.000 -0.026 0.000 0.838 127 A HN 0.502 nan 8.150 nan 0.000 0.485 128 N N -1.082 117.612 118.700 -0.010 0.000 2.738 128 N HA -0.162 4.587 4.740 0.015 0.000 0.249 128 N C -0.609 174.891 175.510 -0.017 0.000 1.047 128 N CA 1.441 54.489 53.050 -0.004 0.000 0.707 128 N CB -1.211 37.277 38.487 0.002 0.000 0.937 128 N HN 0.685 nan 8.380 nan 0.000 0.545 129 K N -0.643 119.737 120.400 -0.033 0.000 2.512 129 K HA 0.877 5.206 4.320 0.015 0.000 0.263 129 K C -1.321 175.228 176.600 -0.086 0.000 0.966 129 K CA -0.427 55.827 56.287 -0.054 0.000 0.851 129 K CB 2.028 34.492 32.500 -0.060 0.000 1.395 129 K HN 0.153 nan 8.250 nan 0.000 0.440 130 A N 0.931 123.682 122.820 -0.115 0.000 2.520 130 A HA 0.747 5.076 4.320 0.015 0.000 0.298 130 A C -1.322 176.135 177.584 -0.212 0.000 1.051 130 A CA -0.578 51.342 52.037 -0.196 0.000 0.690 130 A CB 1.899 20.767 19.000 -0.220 0.000 1.281 130 A HN 0.479 nan 8.150 nan 0.000 0.402 131 T N 2.195 116.601 114.554 -0.247 0.000 3.032 131 T HA 0.505 4.864 4.350 0.015 0.000 0.312 131 T C -0.964 173.608 174.700 -0.213 0.000 1.078 131 T CA -0.342 61.642 62.100 -0.194 0.000 1.028 131 T CB 0.994 69.813 68.868 -0.082 0.000 1.091 131 T HN 0.520 nan 8.240 nan 0.000 0.457 132 L N 2.843 123.937 121.223 -0.214 0.000 2.282 132 L HA 0.639 4.988 4.340 0.015 0.000 0.288 132 L C -0.447 176.466 176.870 0.071 0.000 1.033 132 L CA -1.066 53.722 54.840 -0.088 0.000 0.807 132 L CB 1.460 43.491 42.059 -0.047 0.000 1.209 132 L HN 0.367 nan 8.230 nan 0.000 0.423 133 V N 2.600 122.597 119.914 0.140 0.000 2.350 133 V HA 0.201 4.330 4.120 0.015 0.000 0.276 133 V C -0.113 176.075 176.094 0.158 0.000 1.028 133 V CA -0.550 61.795 62.300 0.076 0.000 0.860 133 V CB 1.610 33.465 31.823 0.054 0.000 0.990 133 V HN 0.864 nan 8.190 nan 0.000 0.453 134 c N 7.681 126.356 118.600 0.126 0.000 2.264 134 c HA 0.657 5.236 4.570 0.015 0.000 0.324 134 c C -0.200 173.867 174.090 -0.038 0.000 1.267 134 c CA -0.598 55.747 56.329 0.026 0.000 1.618 134 c CB -0.757 41.679 42.510 -0.122 0.000 2.278 134 c HN 0.863 nan 8.230 nan 0.000 0.499 135 L N 7.315 128.523 121.223 -0.025 0.000 2.280 135 L HA 0.546 4.895 4.340 0.015 0.000 0.287 135 L C -0.540 176.331 176.870 0.002 0.000 1.023 135 L CA -0.352 54.492 54.840 0.006 0.000 0.819 135 L CB 1.240 43.336 42.059 0.061 0.000 1.212 135 L HN 0.561 nan 8.230 nan 0.000 0.420 136 I N 3.277 123.873 120.570 0.042 0.000 2.355 136 I HA 0.375 4.554 4.170 0.015 0.000 0.288 136 I C 0.145 176.398 176.117 0.226 0.000 0.999 136 I CA 0.249 61.595 61.300 0.075 0.000 1.163 136 I CB 1.758 39.772 38.000 0.023 0.000 1.316 136 I HN 0.606 nan 8.210 nan 0.000 0.454 137 S N 2.511 118.340 115.700 0.215 0.000 2.618 137 S HA 0.604 5.083 4.470 0.015 0.000 0.277 137 S C -1.048 173.667 174.600 0.192 0.000 1.138 137 S CA -0.879 57.440 58.200 0.199 0.000 0.844 137 S CB 1.514 64.769 63.200 0.092 0.000 1.127 137 S HN 0.802 nan 8.310 nan 0.000 0.474 138 D N -0.262 120.177 120.400 0.065 0.000 2.890 138 D HA -0.152 4.497 4.640 0.015 0.000 0.226 138 D C -0.292 176.066 176.300 0.097 0.000 1.207 138 D CA 1.301 55.314 54.000 0.021 0.000 0.764 138 D CB -2.401 38.410 40.800 0.019 0.000 0.948 138 D HN 0.826 nan 8.370 nan 0.000 0.404 139 F N -1.795 118.173 119.950 0.031 0.000 2.577 139 F HA 0.823 5.362 4.527 0.019 0.000 0.318 139 F C -0.971 174.941 175.800 0.186 0.000 1.065 139 F CA -1.901 56.070 58.000 -0.048 0.000 0.929 139 F CB 1.553 40.354 39.000 -0.331 0.000 1.237 139 F HN 0.041 nan 8.300 nan 0.000 0.468 140 Y N 2.087 122.524 120.300 0.228 0.000 2.479 140 Y HA 0.611 5.166 4.550 0.009 0.000 0.338 140 Y C -3.047 173.114 175.900 0.435 0.000 1.055 140 Y CA -2.426 55.841 58.100 0.279 0.000 1.023 140 Y CB 2.687 41.250 38.460 0.171 0.000 1.287 140 Y HN 0.460 nan 8.280 nan 0.000 0.447 141 P HA 0.241 nan 4.420 nan 0.000 0.275 141 P C -0.154 176.985 177.300 -0.269 0.000 1.266 141 P CA -0.242 62.343 63.100 -0.859 0.000 0.793 141 P CB 0.786 32.058 31.700 -0.714 0.000 1.074 142 G N -0.236 108.090 108.800 -0.791 0.000 3.284 142 G HA2 0.414 4.383 3.960 0.015 0.000 0.251 142 G HA3 0.414 4.383 3.960 0.015 0.000 0.251 142 G C -0.230 174.571 174.900 -0.164 0.000 0.913 142 G CA 0.061 44.628 45.100 -0.888 0.000 1.947 142 G HN 0.627 nan 8.290 nan 0.000 0.635 143 A N 0.313 123.211 122.820 0.131 0.000 2.442 143 A HA 0.675 5.004 4.320 0.015 0.000 0.284 143 A C -0.562 177.017 177.584 -0.008 0.000 1.058 143 A CA -0.441 51.610 52.037 0.024 0.000 0.738 143 A CB 1.322 20.270 19.000 -0.086 0.000 1.242 143 A HN 1.240 nan 8.150 nan 0.000 0.421 144 V N -0.505 119.362 119.914 -0.078 0.000 3.040 144 V HA 0.945 5.074 4.120 0.015 0.000 0.312 144 V C -0.350 175.688 176.094 -0.093 0.000 1.115 144 V CA -0.670 61.533 62.300 -0.162 0.000 0.998 144 V CB 1.671 33.255 31.823 -0.398 0.000 1.042 144 V HN 0.740 nan 8.190 nan 0.000 0.433 145 T N 2.169 116.670 114.554 -0.088 0.000 2.797 145 T HA 0.644 5.003 4.350 0.015 0.000 0.279 145 T C -0.572 174.083 174.700 -0.075 0.000 0.991 145 T CA -0.375 61.694 62.100 -0.052 0.000 0.979 145 T CB 1.613 70.461 68.868 -0.034 0.000 0.943 145 T HN 0.987 nan 8.240 nan 0.000 0.444 146 V N 2.172 122.057 119.914 -0.048 0.000 2.581 146 V HA 0.897 5.026 4.120 0.015 0.000 0.303 146 V C -0.898 175.165 176.094 -0.051 0.000 1.041 146 V CA -0.581 61.662 62.300 -0.095 0.000 0.907 146 V CB 1.246 33.024 31.823 -0.076 0.000 0.994 146 V HN 1.157 nan 8.190 nan 0.000 0.442 147 A N 5.694 128.428 122.820 -0.143 0.000 2.459 147 A HA 0.766 5.096 4.320 0.015 0.000 0.296 147 A C -1.738 175.778 177.584 -0.112 0.000 1.039 147 A CA -0.585 51.437 52.037 -0.026 0.000 0.698 147 A CB 0.981 19.983 19.000 0.005 0.000 1.261 147 A HN 0.853 nan 8.150 nan 0.000 0.405 148 W N 2.157 123.484 121.300 0.045 0.000 2.512 148 W HA 0.646 5.314 4.660 0.013 0.000 0.335 148 W C 0.102 176.665 176.519 0.073 0.000 1.088 148 W CA -0.231 57.158 57.345 0.072 0.000 1.236 148 W CB 1.637 31.155 29.460 0.097 0.000 1.307 148 W HN 0.555 nan 8.180 nan 0.000 0.567 149 K N 1.779 122.366 120.400 0.312 0.000 2.482 149 K HA 0.783 5.112 4.320 0.015 0.000 0.251 149 K C -1.002 175.656 176.600 0.097 0.000 0.936 149 K CA -1.012 55.378 56.287 0.172 0.000 0.791 149 K CB 1.893 34.440 32.500 0.077 0.000 1.213 149 K HN 0.466 nan 8.250 nan 0.000 0.428 150 A N 2.994 125.783 122.820 -0.052 0.000 2.354 150 A HA 0.294 4.623 4.320 0.015 0.000 0.281 150 A C 0.327 177.794 177.584 -0.196 0.000 1.174 150 A CA 0.132 51.907 52.037 -0.438 0.000 0.828 150 A CB -0.110 18.625 19.000 -0.442 0.000 1.099 150 A HN 0.927 nan 8.150 nan 0.000 0.516 151 D N 1.900 122.164 120.400 -0.226 0.000 4.356 151 D HA -0.261 4.388 4.640 0.015 0.000 0.223 151 D C 1.028 177.300 176.300 -0.048 0.000 1.133 151 D CA 3.073 57.018 54.000 -0.092 0.000 2.270 151 D CB -1.182 39.593 40.800 -0.043 0.000 1.185 151 D HN 1.376 nan 8.370 nan 0.000 0.408 152 G N -0.462 108.321 108.800 -0.028 0.000 4.417 152 G HA2 0.361 4.330 3.960 0.015 0.000 0.221 152 G HA3 0.361 4.330 3.960 0.015 0.000 0.221 152 G C -0.326 174.578 174.900 0.006 0.000 1.003 152 G CA 0.869 45.965 45.100 -0.008 0.000 0.832 152 G HN 0.766 nan 8.290 nan 0.000 0.356 153 S N 0.873 116.580 115.700 0.012 0.000 2.513 153 S HA 0.838 5.317 4.470 0.015 0.000 0.299 153 S C -2.906 171.726 174.600 0.053 0.000 1.087 153 S CA -1.628 56.590 58.200 0.030 0.000 1.012 153 S CB 3.065 66.283 63.200 0.030 0.000 1.044 153 S HN -0.014 nan 8.310 nan 0.000 0.485 154 P HA 0.223 nan 4.420 nan 0.000 0.268 154 P C -0.925 176.439 177.300 0.107 0.000 1.208 154 P CA -0.306 62.849 63.100 0.091 0.000 0.777 154 P CB 0.368 32.113 31.700 0.075 0.000 0.875 155 V N 2.958 122.959 119.914 0.146 0.000 2.668 155 V HA 0.264 4.393 4.120 0.015 0.000 0.304 155 V C 0.756 176.924 176.094 0.124 0.000 1.071 155 V CA -0.384 61.995 62.300 0.132 0.000 0.894 155 V CB 2.037 33.959 31.823 0.165 0.000 1.008 155 V HN 0.497 nan 8.190 nan 0.000 0.425 156 K N 2.057 122.505 120.400 0.081 0.000 2.402 156 K HA 0.433 4.762 4.320 0.015 0.000 0.204 156 K C 0.574 177.191 176.600 0.030 0.000 1.056 156 K CA 0.016 56.344 56.287 0.068 0.000 1.069 156 K CB 1.761 34.302 32.500 0.068 0.000 0.888 156 K HN 0.710 nan 8.250 nan 0.000 0.546 157 A N 1.106 123.936 122.820 0.015 0.000 2.409 157 A HA 0.477 4.806 4.320 0.015 0.000 0.267 157 A C 1.032 178.585 177.584 -0.052 0.000 1.127 157 A CA 0.633 52.666 52.037 -0.007 0.000 0.795 157 A CB -0.259 18.744 19.000 0.004 0.000 1.061 157 A HN 0.462 nan 8.150 nan 0.000 0.502 158 G N 1.172 109.940 108.800 -0.052 0.000 2.246 158 G HA2 -0.001 3.969 3.960 0.015 0.000 0.273 158 G HA3 -0.001 3.969 3.960 0.015 0.000 0.273 158 G C 0.166 174.991 174.900 -0.124 0.000 1.055 158 G CA 0.417 45.467 45.100 -0.083 0.000 0.851 158 G HN 2.204 nan 8.290 nan 0.000 0.500 159 V N -2.429 117.432 119.914 -0.087 0.000 2.435 159 V HA 0.940 5.069 4.120 0.015 0.000 0.290 159 V C -0.069 176.041 176.094 0.026 0.000 1.030 159 V CA -0.929 61.324 62.300 -0.079 0.000 0.881 159 V CB 1.953 33.751 31.823 -0.040 0.000 0.983 159 V HN 0.526 nan 8.190 nan 0.000 0.445 160 E N 2.613 122.864 120.200 0.085 0.000 2.340 160 E HA 0.676 5.035 4.350 0.015 0.000 0.273 160 E C -1.033 175.705 176.600 0.230 0.000 0.891 160 E CA -0.699 55.779 56.400 0.131 0.000 0.757 160 E CB 2.200 31.947 29.700 0.077 0.000 1.231 160 E HN 0.634 nan 8.360 nan 0.000 0.439 161 T N 0.906 115.576 114.554 0.194 0.000 2.900 161 T HA 0.522 4.881 4.350 0.015 0.000 0.295 161 T C -0.288 174.515 174.700 0.171 0.000 1.044 161 T CA -0.769 61.452 62.100 0.202 0.000 0.995 161 T CB 1.681 70.651 68.868 0.170 0.000 1.072 161 T HN 0.613 nan 8.240 nan 0.000 0.473 162 T N 0.208 114.868 114.554 0.177 0.000 2.922 162 T HA 0.588 4.947 4.350 0.015 0.000 0.285 162 T C -0.181 174.605 174.700 0.143 0.000 1.005 162 T CA -1.090 61.103 62.100 0.156 0.000 1.061 162 T CB 0.416 69.386 68.868 0.170 0.000 1.007 162 T HN 0.318 nan 8.240 nan 0.000 0.502 163 K N 2.646 123.123 120.400 0.128 0.000 2.401 163 K HA 0.354 4.683 4.320 0.015 0.000 0.278 163 K C -2.418 174.287 176.600 0.175 0.000 1.018 163 K CA -1.221 55.146 56.287 0.132 0.000 0.981 163 K CB -0.256 32.310 32.500 0.110 0.000 0.933 163 K HN 0.440 nan 8.250 nan 0.000 0.477 164 P HA 0.055 nan 4.420 nan 0.000 0.271 164 P C -0.870 176.642 177.300 0.353 0.000 1.218 164 P CA -0.287 63.007 63.100 0.324 0.000 0.780 164 P CB 1.105 33.057 31.700 0.420 0.000 0.901 165 S N 0.711 116.575 115.700 0.274 0.000 2.697 165 S HA 0.775 5.254 4.470 0.015 0.000 0.289 165 S C -0.959 173.514 174.600 -0.213 0.000 1.149 165 S CA -0.994 57.266 58.200 0.100 0.000 0.850 165 S CB 1.327 64.558 63.200 0.052 0.000 1.151 165 S HN 0.093 nan 8.310 nan 0.000 0.491 166 K N 0.713 120.881 120.400 -0.386 0.000 2.095 166 K HA 0.739 5.068 4.320 0.015 0.000 0.252 166 K C -0.030 176.406 176.600 -0.274 0.000 0.977 166 K CA -0.693 55.260 56.287 -0.557 0.000 0.900 166 K CB 0.467 32.655 32.500 -0.520 0.000 1.060 166 K HN 0.511 nan 8.250 nan 0.000 0.449 167 Q N -0.359 119.297 119.800 -0.240 0.000 3.146 167 Q HA 0.396 4.745 4.340 0.015 0.000 0.318 167 Q C -0.353 175.585 176.000 -0.104 0.000 0.992 167 Q CA -0.761 54.959 55.803 -0.138 0.000 0.809 167 Q CB 1.065 29.734 28.738 -0.114 0.000 1.490 167 Q HN 0.549 nan 8.270 nan 0.000 0.493 168 S N 1.865 117.523 115.700 -0.071 0.000 2.699 168 S HA 0.101 4.581 4.470 0.015 0.000 0.251 168 S C 0.260 174.829 174.600 -0.050 0.000 1.179 168 S CA -0.191 57.977 58.200 -0.053 0.000 1.200 168 S CB -0.741 62.437 63.200 -0.036 0.000 0.848 168 S HN 0.516 nan 8.310 nan 0.000 0.472 169 N N -0.149 118.512 118.700 -0.065 0.000 2.127 169 N HA 0.049 4.798 4.740 0.015 0.000 0.229 169 N C -0.238 175.227 175.510 -0.076 0.000 1.374 169 N CA -0.371 52.644 53.050 -0.058 0.000 0.763 169 N CB -1.077 37.384 38.487 -0.043 0.000 1.269 169 N HN 0.111 nan 8.380 nan 0.000 0.516 170 N N 0.486 119.127 118.700 -0.098 0.000 2.710 170 N HA -0.227 4.522 4.740 0.015 0.000 0.249 170 N C -1.196 174.238 175.510 -0.127 0.000 1.059 170 N CA 1.177 54.152 53.050 -0.125 0.000 0.720 170 N CB -0.476 37.950 38.487 -0.102 0.000 0.983 170 N HN 0.519 nan 8.380 nan 0.000 0.544 171 K N -0.541 119.778 120.400 -0.136 0.000 2.352 171 K HA 0.393 4.722 4.320 0.015 0.000 0.240 171 K C -0.685 175.764 176.600 -0.252 0.000 1.017 171 K CA -0.712 55.524 56.287 -0.085 0.000 0.851 171 K CB 0.992 33.465 32.500 -0.046 0.000 1.261 171 K HN -0.039 nan 8.250 nan 0.000 0.451 172 Y N -0.000 120.021 120.300 -0.465 0.000 2.376 172 Y HA 0.518 5.075 4.550 0.013 0.000 0.325 172 Y C 0.136 175.589 175.900 -0.745 0.000 1.199 172 Y CA -0.397 57.319 58.100 -0.640 0.000 1.206 172 Y CB 1.847 39.815 38.460 -0.820 0.000 1.229 172 Y HN 0.633 nan 8.280 nan 0.000 0.480 173 A N 0.972 123.711 122.820 -0.134 0.000 2.539 173 A HA 0.973 5.302 4.320 0.015 0.000 0.296 173 A C -1.392 176.340 177.584 0.247 0.000 1.073 173 A CA -0.157 51.947 52.037 0.112 0.000 0.700 173 A CB 1.386 20.423 19.000 0.062 0.000 1.296 173 A HN 0.969 nan 8.150 nan 0.000 0.405 174 A N 0.179 123.182 122.820 0.305 0.000 2.583 174 A HA 0.961 5.290 4.320 0.015 0.000 0.289 174 A C -0.413 177.255 177.584 0.141 0.000 1.151 174 A CA 0.099 52.272 52.037 0.227 0.000 0.695 174 A CB 1.119 20.276 19.000 0.262 0.000 1.290 174 A HN 2.325 nan 8.150 nan 0.000 0.419 175 S N -0.485 115.280 115.700 0.108 0.000 2.541 175 S HA 0.821 5.300 4.470 0.015 0.000 0.280 175 S C -0.727 173.884 174.600 0.017 0.000 1.112 175 S CA -0.463 57.745 58.200 0.013 0.000 0.925 175 S CB 1.652 64.841 63.200 -0.019 0.000 1.067 175 S HN 1.329 nan 8.310 nan 0.000 0.479 176 S N 0.853 116.527 115.700 -0.042 0.000 2.536 176 S HA 0.744 5.223 4.470 0.015 0.000 0.287 176 S C -1.950 172.719 174.600 0.116 0.000 1.101 176 S CA -0.537 57.767 58.200 0.172 0.000 0.950 176 S CB 0.615 64.029 63.200 0.356 0.000 1.056 176 S HN 0.625 nan 8.310 nan 0.000 0.481 177 Y N 2.472 122.905 120.300 0.221 0.000 2.409 177 Y HA 0.651 5.208 4.550 0.013 0.000 0.343 177 Y C -0.376 175.278 175.900 -0.410 0.000 0.973 177 Y CA -0.921 57.165 58.100 -0.023 0.000 1.064 177 Y CB 1.549 39.983 38.460 -0.044 0.000 1.207 177 Y HN 0.499 nan 8.280 nan 0.000 0.452 178 L N 2.457 123.296 121.223 -0.639 0.000 2.333 178 L HA 0.619 4.968 4.340 0.015 0.000 0.280 178 L C -0.406 176.200 176.870 -0.440 0.000 1.004 178 L CA -0.151 54.174 54.840 -0.858 0.000 0.820 178 L CB 1.709 42.858 42.059 -1.517 0.000 1.247 178 L HN 0.541 nan 8.230 nan 0.000 0.416 179 S N 5.533 121.048 115.700 -0.310 0.000 2.438 179 S HA 0.790 5.269 4.470 0.015 0.000 0.293 179 S C -0.607 173.880 174.600 -0.189 0.000 1.141 179 S CA -0.490 57.586 58.200 -0.207 0.000 1.080 179 S CB 0.077 63.191 63.200 -0.144 0.000 0.978 179 S HN 0.618 nan 8.310 nan 0.000 0.479 180 L N 2.671 123.789 121.223 -0.175 0.000 2.341 180 L HA 0.604 4.953 4.340 0.015 0.000 0.254 180 L C 0.135 176.968 176.870 -0.063 0.000 1.040 180 L CA -1.106 53.658 54.840 -0.128 0.000 0.837 180 L CB 2.485 44.428 42.059 -0.194 0.000 1.425 180 L HN 0.638 nan 8.230 nan 0.000 0.414 181 T N -3.371 111.183 114.554 0.000 0.000 2.907 181 T HA 0.335 4.694 4.350 0.015 0.000 0.284 181 T C -2.152 172.601 174.700 0.087 0.000 1.004 181 T CA -1.884 60.235 62.100 0.032 0.000 1.063 181 T CB 1.638 70.535 68.868 0.049 0.000 0.992 181 T HN 0.277 nan 8.240 nan 0.000 0.483 182 P HA -0.139 nan 4.420 nan 0.000 0.218 182 P C 1.388 178.808 177.300 0.200 0.000 1.146 182 P CA 0.923 64.117 63.100 0.157 0.000 0.820 182 P CB 0.169 31.931 31.700 0.103 0.000 0.778 183 E N 0.217 120.503 120.200 0.144 0.000 2.007 183 E HA -0.220 4.139 4.350 0.015 0.000 0.194 183 E C 2.105 178.825 176.600 0.200 0.000 0.999 183 E CA 1.688 58.172 56.400 0.139 0.000 0.811 183 E CB -1.006 28.755 29.700 0.102 0.000 0.762 183 E HN 0.220 nan 8.360 nan 0.000 0.450 184 Q N -0.420 119.515 119.800 0.225 0.000 2.062 184 Q HA -0.224 4.125 4.340 0.015 0.000 0.209 184 Q C 2.113 178.377 176.000 0.439 0.000 0.996 184 Q CA 1.945 57.948 55.803 0.333 0.000 0.859 184 Q CB -0.671 28.201 28.738 0.224 0.000 0.920 184 Q HN 0.548 nan 8.270 nan 0.000 0.415 185 W N 2.111 123.485 121.300 0.123 0.000 2.333 185 W HA -0.272 4.398 4.660 0.016 0.000 0.316 185 W C 2.037 178.690 176.519 0.224 0.000 1.215 185 W CA 1.771 59.185 57.345 0.116 0.000 1.278 185 W CB -0.216 29.233 29.460 -0.020 0.000 1.154 185 W HN 0.110 nan 8.180 nan 0.000 0.486 186 K N 0.644 121.080 120.400 0.061 0.000 2.097 186 K HA -0.166 4.163 4.320 0.015 0.000 0.206 186 K C 1.985 178.559 176.600 -0.043 0.000 1.049 186 K CA 2.106 58.349 56.287 -0.074 0.000 0.933 186 K CB -0.407 32.134 32.500 0.069 0.000 0.717 186 K HN 0.023 nan 8.250 nan 0.000 0.442 187 S N 0.312 116.067 115.700 0.092 0.000 2.368 187 S HA -0.076 4.403 4.470 0.015 0.000 0.225 187 S C 0.766 175.333 174.600 -0.056 0.000 1.030 187 S CA 0.673 58.895 58.200 0.038 0.000 0.999 187 S CB -0.432 62.806 63.200 0.064 0.000 0.844 187 S HN 0.448 nan 8.310 nan 0.000 0.459 188 H N 0.108 119.135 119.070 -0.072 0.000 2.509 188 H HA 0.324 4.889 4.556 0.016 0.000 0.359 188 H C 1.278 176.494 175.328 -0.187 0.000 1.253 188 H CA -0.553 55.408 56.048 -0.146 0.000 1.373 188 H CB 0.846 30.447 29.762 -0.269 0.000 1.555 188 H HN 0.060 nan 8.280 nan 0.000 0.586 189 R N 0.357 120.822 120.500 -0.058 0.000 2.055 189 R HA -0.045 4.304 4.340 0.015 0.000 0.228 189 R C 0.537 176.778 176.300 -0.098 0.000 1.143 189 R CA 1.218 57.267 56.100 -0.084 0.000 0.945 189 R CB 0.162 30.422 30.300 -0.066 0.000 0.841 189 R HN 0.623 nan 8.270 nan 0.000 0.429 190 S N -1.840 113.801 115.700 -0.099 0.000 2.618 190 S HA 0.466 4.945 4.470 0.015 0.000 0.277 190 S C -1.392 173.147 174.600 -0.102 0.000 1.138 190 S CA -0.949 57.226 58.200 -0.041 0.000 0.844 190 S CB 1.469 64.670 63.200 0.001 0.000 1.127 190 S HN 0.096 nan 8.310 nan 0.000 0.474 191 Y N 0.183 120.560 120.300 0.129 0.000 2.485 191 Y HA 0.728 5.288 4.550 0.015 0.000 0.345 191 Y C 0.301 176.324 175.900 0.205 0.000 0.998 191 Y CA -0.486 57.739 58.100 0.208 0.000 1.059 191 Y CB 2.719 41.381 38.460 0.337 0.000 1.234 191 Y HN 0.801 nan 8.280 nan 0.000 0.461 192 S N 1.081 116.971 115.700 0.317 0.000 2.526 192 S HA 0.450 4.929 4.470 0.015 0.000 0.293 192 S C -1.426 173.180 174.600 0.010 0.000 1.092 192 S CA -0.674 57.609 58.200 0.139 0.000 0.980 192 S CB 1.531 64.758 63.200 0.045 0.000 1.048 192 S HN 0.762 nan 8.310 nan 0.000 0.483 193 c N 3.517 121.953 118.600 -0.273 0.000 2.319 193 c HA 0.736 5.316 4.570 0.015 0.000 0.335 193 c C -0.392 173.422 174.090 -0.461 0.000 1.274 193 c CA -0.162 55.695 56.329 -0.786 0.000 1.806 193 c CB -0.028 41.854 42.510 -1.047 0.000 2.329 193 c HN 0.934 nan 8.230 nan 0.000 0.524 194 Q N 4.245 123.776 119.800 -0.449 0.000 2.304 194 Q HA 0.658 5.007 4.340 0.015 0.000 0.270 194 Q C -1.804 174.057 176.000 -0.232 0.000 1.035 194 Q CA -0.441 55.210 55.803 -0.253 0.000 0.781 194 Q CB 2.064 30.707 28.738 -0.158 0.000 1.261 194 Q HN 0.766 nan 8.270 nan 0.000 0.444 195 V N 3.730 123.532 119.914 -0.186 0.000 2.443 195 V HA 0.579 4.708 4.120 0.015 0.000 0.293 195 V C -1.155 174.864 176.094 -0.124 0.000 1.021 195 V CA -0.028 62.167 62.300 -0.175 0.000 0.848 195 V CB 1.905 33.596 31.823 -0.220 0.000 0.998 195 V HN 0.872 nan 8.190 nan 0.000 0.424 196 T N 6.966 121.461 114.554 -0.098 0.000 2.799 196 T HA 0.496 4.855 4.350 0.015 0.000 0.286 196 T C -0.808 173.872 174.700 -0.032 0.000 0.973 196 T CA -0.022 62.043 62.100 -0.057 0.000 1.035 196 T CB 0.234 69.071 68.868 -0.052 0.000 0.932 196 T HN 0.835 nan 8.240 nan 0.000 0.469 197 H N 2.717 121.712 119.070 -0.126 0.000 3.017 197 H HA 0.107 4.671 4.556 0.013 0.000 0.340 197 H C -0.534 174.752 175.328 -0.070 0.000 1.014 197 H CA -0.360 55.610 56.048 -0.130 0.000 1.341 197 H CB 1.003 30.660 29.762 -0.174 0.000 1.739 197 H HN 0.633 nan 8.280 nan 0.000 0.506 198 E N 3.560 123.504 120.200 -0.427 0.000 2.103 198 E HA -0.230 4.129 4.350 0.015 0.000 0.186 198 E C 1.044 177.586 176.600 -0.097 0.000 1.392 198 E CA 1.366 57.606 56.400 -0.266 0.000 0.691 198 E CB -1.496 28.019 29.700 -0.309 0.000 1.068 198 E HN 1.099 nan 8.360 nan 0.000 0.328 199 G N -0.429 108.329 108.800 -0.069 0.000 2.184 199 G HA2 -0.346 3.623 3.960 0.015 0.000 0.264 199 G HA3 -0.346 3.623 3.960 0.015 0.000 0.264 199 G C 0.319 175.212 174.900 -0.011 0.000 0.975 199 G CA 0.562 45.642 45.100 -0.033 0.000 0.642 199 G HN 0.436 nan 8.290 nan 0.000 0.536 200 S N 0.386 116.091 115.700 0.008 0.000 2.475 200 S HA 0.724 5.203 4.470 0.015 0.000 0.298 200 S C 0.015 174.616 174.600 0.002 0.000 1.119 200 S CA -0.069 58.141 58.200 0.016 0.000 1.085 200 S CB 1.943 65.169 63.200 0.044 0.000 1.028 200 S HN 0.425 nan 8.310 nan 0.000 0.489 201 T N 2.484 117.028 114.554 -0.015 0.000 2.807 201 T HA 0.583 4.942 4.350 0.015 0.000 0.279 201 T C -0.452 174.222 174.700 -0.044 0.000 0.993 201 T CA -0.593 61.486 62.100 -0.036 0.000 0.970 201 T CB 1.145 69.991 68.868 -0.037 0.000 0.950 201 T HN 0.357 nan 8.240 nan 0.000 0.441 202 V N 2.090 121.964 119.914 -0.067 0.000 2.715 202 V HA 0.674 4.803 4.120 0.015 0.000 0.310 202 V C -0.111 175.928 176.094 -0.092 0.000 1.054 202 V CA -0.887 61.369 62.300 -0.073 0.000 0.928 202 V CB 1.974 33.747 31.823 -0.084 0.000 1.007 202 V HN 0.867 nan 8.190 nan 0.000 0.437 203 E N 2.326 122.478 120.200 -0.080 0.000 2.275 203 E HA 0.482 4.841 4.350 0.015 0.000 0.270 203 E C -1.587 174.966 176.600 -0.079 0.000 0.882 203 E CA -0.794 55.552 56.400 -0.090 0.000 0.758 203 E CB 2.283 31.943 29.700 -0.067 0.000 1.195 203 E HN 0.547 nan 8.360 nan 0.000 0.419 204 K N 1.547 121.890 120.400 -0.096 0.000 2.375 204 K HA 0.494 4.823 4.320 0.015 0.000 0.249 204 K C -0.885 175.692 176.600 -0.038 0.000 0.942 204 K CA -0.654 55.590 56.287 -0.072 0.000 0.806 204 K CB 2.231 34.672 32.500 -0.098 0.000 1.227 204 K HN 0.589 nan 8.250 nan 0.000 0.430 205 T N -0.033 114.524 114.554 0.006 0.000 2.916 205 T HA 0.646 5.005 4.350 0.015 0.000 0.305 205 T C -1.464 173.300 174.700 0.107 0.000 1.119 205 T CA -0.621 61.516 62.100 0.062 0.000 1.008 205 T CB 1.102 69.995 68.868 0.041 0.000 1.129 205 T HN 0.318 nan 8.240 nan 0.000 0.480 206 V N 0.841 120.872 119.914 0.195 0.000 2.925 206 V HA 1.048 5.177 4.120 0.015 0.000 0.311 206 V C -0.435 175.820 176.094 0.268 0.000 1.104 206 V CA -1.038 61.423 62.300 0.267 0.000 0.954 206 V CB 1.192 33.252 31.823 0.396 0.000 1.022 206 V HN 1.323 nan 8.190 nan 0.000 0.427 207 A N 3.610 126.543 122.820 0.189 0.000 2.435 207 A HA 0.974 5.303 4.320 0.015 0.000 0.304 207 A C -1.933 175.626 177.584 -0.043 0.000 1.064 207 A CA -1.638 50.386 52.037 -0.021 0.000 0.727 207 A CB 1.815 20.802 19.000 -0.022 0.000 1.284 207 A HN 0.740 nan 8.150 nan 0.000 0.415 208 P HA -0.005 nan 4.420 nan 0.000 0.239 208 P C 0.634 177.959 177.300 0.041 0.000 1.184 208 P CA 0.724 63.671 63.100 -0.256 0.000 0.760 208 P CB -0.292 30.952 31.700 -0.760 0.000 0.884 209 T N 0.000 114.568 114.554 0.023 0.000 3.816 209 T HA 0.000 4.359 4.350 0.015 0.000 0.228 209 T CA 0.000 62.126 62.100 0.044 0.000 1.349 209 T CB 0.000 68.883 68.868 0.025 0.000 0.612 209 T HN 0.000 nan 8.240 nan 0.000 0.658