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 2a6k_1_A DATA FIRST_RESID 1 DATA SEQUENCE DIQMTQTTSS LSASLGDRVT IScRASQDIS NYLNWYQQKP DGTVKLLIYY DATA SEQUENCE TSRLHSGVPS RFSGSGSGTD YSLTISNLEQ EDIATYFcQQ GNTLPRTFGG DATA SEQUENCE GTKLEIKRAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE STSPIVKSFN RNEC 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.298 176.300 -0.003 0.000 2.045 1 D CA 0.000 53.997 54.000 -0.006 0.000 0.868 1 D CB 0.000 40.793 40.800 -0.012 0.000 0.688 2 I N 0.968 121.532 120.570 -0.010 0.000 2.304 2 I HA 0.385 4.556 4.170 0.001 0.000 0.291 2 I C 0.803 176.916 176.117 -0.007 0.000 1.018 2 I CA -0.375 60.922 61.300 -0.006 0.000 1.260 2 I CB 0.768 38.760 38.000 -0.012 0.000 1.390 2 I HN 0.435 nan 8.210 nan 0.000 0.475 3 Q N 7.838 127.642 119.800 0.007 0.000 2.279 3 Q HA 0.526 4.867 4.340 0.001 0.000 0.256 3 Q C -0.556 175.456 176.000 0.019 0.000 0.937 3 Q CA -0.566 55.246 55.803 0.015 0.000 0.933 3 Q CB 1.299 30.050 28.738 0.023 0.000 1.189 3 Q HN 0.540 nan 8.270 nan 0.000 0.417 4 M N 2.713 122.326 119.600 0.022 0.000 2.129 4 M HA 0.411 4.892 4.480 0.001 0.000 0.348 4 M C -0.722 175.610 176.300 0.053 0.000 1.116 4 M CA -0.594 54.721 55.300 0.025 0.000 1.022 4 M CB 0.778 33.379 32.600 0.002 0.000 1.599 4 M HN 0.659 nan 8.290 nan 0.000 0.449 5 T N 3.489 118.077 114.554 0.056 0.000 2.779 5 T HA 0.504 4.854 4.350 0.001 0.000 0.280 5 T C -0.022 174.725 174.700 0.079 0.000 0.987 5 T CA -0.746 61.393 62.100 0.065 0.000 0.966 5 T CB 1.397 70.298 68.868 0.055 0.000 0.933 5 T HN 0.473 nan 8.240 nan 0.000 0.442 6 Q N 2.225 122.077 119.800 0.086 0.000 2.508 6 Q HA 0.402 4.742 4.340 0.001 0.000 0.247 6 Q C 0.142 176.189 176.000 0.078 0.000 1.047 6 Q CA -0.517 55.348 55.803 0.102 0.000 0.783 6 Q CB 1.063 29.873 28.738 0.120 0.000 1.172 6 Q HN 0.933 nan 8.270 nan 0.000 0.515 7 T N 1.536 116.133 114.554 0.071 0.000 2.817 7 T HA 0.284 4.634 4.350 0.001 0.000 0.295 7 T C 0.306 175.035 174.700 0.047 0.000 0.958 7 T CA 0.560 62.689 62.100 0.049 0.000 1.157 7 T CB 0.126 69.019 68.868 0.042 0.000 0.898 7 T HN 0.453 nan 8.240 nan 0.000 0.536 8 T N 2.851 117.424 114.554 0.032 0.000 1.520 8 T HA -0.065 4.285 4.350 0.001 0.000 0.673 8 T C 1.191 175.906 174.700 0.024 0.000 0.949 8 T CA -0.011 62.103 62.100 0.025 0.000 3.556 8 T CB -1.216 67.672 68.868 0.033 0.000 2.072 8 T HN 0.739 nan 8.240 nan 0.000 0.456 9 S N 1.272 116.975 115.700 0.005 0.000 2.362 9 S HA 0.175 4.645 4.470 0.001 0.000 0.221 9 S C 1.159 175.758 174.600 -0.000 0.000 1.032 9 S CA 0.413 58.610 58.200 -0.005 0.000 0.973 9 S CB 0.263 63.450 63.200 -0.022 0.000 0.849 9 S HN 0.723 nan 8.310 nan 0.000 0.465 10 S N 0.963 116.663 115.700 -0.000 0.000 2.472 10 S HA 0.692 5.162 4.470 0.001 0.000 0.303 10 S C -1.348 173.272 174.600 0.033 0.000 1.099 10 S CA -0.615 57.596 58.200 0.018 0.000 1.077 10 S CB 1.121 64.317 63.200 -0.006 0.000 1.031 10 S HN 0.212 nan 8.310 nan 0.000 0.487 11 L N 3.974 125.233 121.223 0.060 0.000 2.409 11 L HA 0.643 4.983 4.340 0.001 0.000 0.272 11 L C -0.618 176.302 176.870 0.083 0.000 0.980 11 L CA -0.080 54.796 54.840 0.059 0.000 0.826 11 L CB 1.857 43.946 42.059 0.050 0.000 1.268 11 L HN 0.589 nan 8.230 nan 0.000 0.407 12 S N 3.341 119.093 115.700 0.086 0.000 2.554 12 S HA 0.983 5.453 4.470 0.001 0.000 0.278 12 S C -0.321 174.324 174.600 0.075 0.000 1.242 12 S CA -0.105 58.164 58.200 0.115 0.000 1.051 12 S CB 1.454 64.753 63.200 0.164 0.000 0.986 12 S HN 1.013 nan 8.310 nan 0.000 0.502 13 A N 1.852 124.712 122.820 0.066 0.000 2.601 13 A HA 0.751 5.072 4.320 0.001 0.000 0.291 13 A C -0.644 176.951 177.584 0.019 0.000 1.075 13 A CA -0.858 51.198 52.037 0.031 0.000 0.671 13 A CB 0.881 19.889 19.000 0.012 0.000 1.277 13 A HN 0.648 nan 8.150 nan 0.000 0.417 14 S N -0.132 115.569 115.700 0.002 0.000 2.722 14 S HA 0.691 5.162 4.470 0.001 0.000 0.292 14 S C -0.206 174.386 174.600 -0.014 0.000 1.135 14 S CA -0.674 57.520 58.200 -0.010 0.000 1.003 14 S CB 0.880 64.072 63.200 -0.013 0.000 1.067 14 S HN 0.591 nan 8.310 nan 0.000 0.546 15 L N 1.756 122.969 121.223 -0.017 0.000 2.360 15 L HA 0.471 4.811 4.340 0.001 0.000 0.276 15 L C 1.262 178.117 176.870 -0.024 0.000 1.121 15 L CA 0.363 55.193 54.840 -0.017 0.000 0.845 15 L CB 0.264 42.315 42.059 -0.013 0.000 1.143 15 L HN 1.132 nan 8.230 nan 0.000 0.452 16 G N 1.842 110.623 108.800 -0.033 0.000 2.168 16 G HA2 -0.185 3.776 3.960 0.001 0.000 0.197 16 G HA3 -0.185 3.776 3.960 0.001 0.000 0.197 16 G C -0.234 174.638 174.900 -0.046 0.000 0.997 16 G CA -0.615 44.462 45.100 -0.039 0.000 0.658 16 G HN 0.565 nan 8.290 nan 0.000 0.513 17 D N -0.093 120.277 120.400 -0.049 0.000 2.193 17 D HA 0.496 5.136 4.640 0.001 0.000 0.249 17 D C 0.646 176.899 176.300 -0.078 0.000 1.034 17 D CA -0.526 53.443 54.000 -0.052 0.000 0.902 17 D CB 1.041 41.818 40.800 -0.038 0.000 1.182 17 D HN 0.316 nan 8.370 nan 0.000 0.436 18 R N 1.282 121.736 120.500 -0.077 0.000 2.347 18 R HA 0.356 4.696 4.340 0.001 0.000 0.304 18 R C -1.101 175.138 176.300 -0.102 0.000 1.072 18 R CA -0.210 55.830 56.100 -0.100 0.000 0.980 18 R CB 0.293 30.543 30.300 -0.084 0.000 0.986 18 R HN 0.154 nan 8.270 nan 0.000 0.448 19 V N 3.540 123.370 119.914 -0.140 0.000 2.680 19 V HA 0.440 4.560 4.120 0.001 0.000 0.309 19 V C -0.479 175.516 176.094 -0.166 0.000 1.052 19 V CA -0.651 61.569 62.300 -0.132 0.000 0.908 19 V CB 2.403 34.144 31.823 -0.137 0.000 1.001 19 V HN 0.868 nan 8.190 nan 0.000 0.431 20 T N 5.071 119.549 114.554 -0.127 0.000 2.879 20 T HA 0.660 5.010 4.350 0.001 0.000 0.290 20 T C -0.643 174.000 174.700 -0.094 0.000 0.993 20 T CA -0.190 61.831 62.100 -0.132 0.000 0.975 20 T CB 1.217 70.034 68.868 -0.086 0.000 0.981 20 T HN 0.380 nan 8.240 nan 0.000 0.439 21 I N 2.215 122.709 120.570 -0.126 0.000 2.378 21 I HA 0.432 4.602 4.170 0.001 0.000 0.291 21 I C 0.438 176.634 176.117 0.131 0.000 0.992 21 I CA -0.471 60.823 61.300 -0.010 0.000 1.154 21 I CB 1.782 39.761 38.000 -0.036 0.000 1.315 21 I HN 0.505 nan 8.210 nan 0.000 0.448 22 S N 4.120 119.930 115.700 0.183 0.000 2.687 22 S HA 0.618 5.088 4.470 0.001 0.000 0.283 22 S C -0.828 173.960 174.600 0.314 0.000 1.170 22 S CA -0.529 57.819 58.200 0.247 0.000 1.008 22 S CB 1.811 65.093 63.200 0.137 0.000 1.026 22 S HN 0.775 nan 8.310 nan 0.000 0.541 23 c N 2.411 121.180 118.600 0.283 0.000 3.046 23 c HA 0.692 5.262 4.570 0.001 0.000 0.388 23 c C -1.350 172.848 174.090 0.180 0.000 1.041 23 c CA -0.633 55.804 56.329 0.180 0.000 1.241 23 c CB 0.846 43.377 42.510 0.034 0.000 1.638 23 c HN 1.002 nan 8.230 nan 0.000 0.539 24 R N 4.476 125.054 120.500 0.130 0.000 2.514 24 R HA 0.682 5.023 4.340 0.001 0.000 0.296 24 R C -0.159 176.207 176.300 0.109 0.000 1.012 24 R CA 0.015 56.196 56.100 0.136 0.000 0.897 24 R CB 1.731 32.082 30.300 0.086 0.000 1.184 24 R HN 1.084 nan 8.270 nan 0.000 0.440 25 A N 1.940 124.848 122.820 0.147 0.000 2.366 25 A HA 0.172 4.493 4.320 0.001 0.000 0.249 25 A C 1.010 178.637 177.584 0.071 0.000 1.084 25 A CA 0.103 52.196 52.037 0.094 0.000 0.794 25 A CB 0.559 19.631 19.000 0.121 0.000 1.034 25 A HN 0.902 nan 8.150 nan 0.000 0.491 26 S N -0.246 115.483 115.700 0.047 0.000 2.603 26 S HA 0.214 4.685 4.470 0.001 0.000 0.220 26 S C 0.455 175.077 174.600 0.037 0.000 0.967 26 S CA 0.510 58.732 58.200 0.037 0.000 0.920 26 S CB -0.418 62.798 63.200 0.026 0.000 0.773 26 S HN 0.764 nan 8.310 nan 0.000 0.529 27 Q N -0.340 119.490 119.800 0.050 0.000 2.832 27 Q HA 0.336 4.676 4.340 0.001 0.000 0.329 27 Q C -1.947 174.097 176.000 0.073 0.000 0.816 27 Q CA -1.063 54.770 55.803 0.049 0.000 0.804 27 Q CB 0.048 28.809 28.738 0.039 0.000 1.376 27 Q HN 0.103 nan 8.270 nan 0.000 0.503 28 D N 0.970 121.409 120.400 0.065 0.000 2.336 28 D HA 0.112 4.752 4.640 0.001 0.000 0.249 28 D C 0.139 176.497 176.300 0.097 0.000 1.213 28 D CA -0.037 54.013 54.000 0.082 0.000 0.870 28 D CB 0.852 41.684 40.800 0.053 0.000 1.076 28 D HN 0.434 nan 8.370 nan 0.000 0.483 29 I N 2.476 123.131 120.570 0.141 0.000 3.684 29 I HA -0.127 4.044 4.170 0.001 0.000 0.304 29 I C 1.228 177.395 176.117 0.084 0.000 1.278 29 I CA 0.368 61.734 61.300 0.109 0.000 1.272 29 I CB -1.603 36.409 38.000 0.019 0.000 1.029 29 I HN 0.639 nan 8.210 nan 0.000 0.458 30 S N 1.229 116.964 115.700 0.058 0.000 3.581 30 S HA -0.322 4.148 4.470 0.001 0.000 0.354 30 S C 0.520 174.985 174.600 -0.226 0.000 1.059 30 S CA 0.890 59.053 58.200 -0.061 0.000 1.060 30 S CB -2.717 60.441 63.200 -0.070 0.000 0.908 30 S HN 0.614 nan 8.310 nan 0.000 0.475 31 N N -0.968 117.714 118.700 -0.031 0.000 2.754 31 N HA -0.177 4.563 4.740 0.001 0.000 0.248 31 N C -0.660 174.804 175.510 -0.078 0.000 1.093 31 N CA 1.541 54.556 53.050 -0.059 0.000 0.699 31 N CB -1.869 36.532 38.487 -0.144 0.000 1.016 31 N HN 0.890 nan 8.380 nan 0.000 0.552 32 Y N -0.180 120.165 120.300 0.075 0.000 2.726 32 Y HA 0.444 4.994 4.550 0.000 0.000 0.367 32 Y C -0.166 175.673 175.900 -0.102 0.000 1.038 32 Y CA -1.032 57.128 58.100 0.101 0.000 1.174 32 Y CB 0.664 39.161 38.460 0.061 0.000 1.265 32 Y HN 0.094 nan 8.280 nan 0.000 0.622 33 L N 2.466 123.650 121.223 -0.065 0.000 2.362 33 L HA 0.565 4.905 4.340 0.001 0.000 0.275 33 L C -1.090 175.685 176.870 -0.158 0.000 0.998 33 L CA -0.425 54.240 54.840 -0.291 0.000 0.820 33 L CB 1.013 42.628 42.059 -0.740 0.000 1.270 33 L HN 0.295 nan 8.230 nan 0.000 0.415 34 N N 3.054 121.653 118.700 -0.169 0.000 2.525 34 N HA 0.542 5.283 4.740 0.001 0.000 0.288 34 N C -1.757 173.617 175.510 -0.226 0.000 1.242 34 N CA -0.231 52.773 53.050 -0.077 0.000 0.905 34 N CB 1.408 39.898 38.487 0.004 0.000 1.258 34 N HN 0.516 nan 8.380 nan 0.000 0.551 35 W N 0.412 121.652 121.300 -0.101 0.000 3.042 35 W HA 0.402 5.062 4.660 0.000 0.000 0.337 35 W C -1.127 175.324 176.519 -0.112 0.000 1.086 35 W CA -0.526 56.846 57.345 0.046 0.000 1.236 35 W CB 0.765 30.271 29.460 0.077 0.000 1.381 35 W HN 0.331 nan 8.180 nan 0.000 0.472 36 Y N 1.469 122.074 120.300 0.510 0.000 2.468 36 Y HA 0.484 5.034 4.550 0.001 0.000 0.342 36 Y C 0.169 176.290 175.900 0.369 0.000 1.021 36 Y CA -1.417 56.901 58.100 0.362 0.000 1.079 36 Y CB 1.895 40.521 38.460 0.276 0.000 1.226 36 Y HN 0.306 nan 8.280 nan 0.000 0.460 37 Q N 2.273 122.265 119.800 0.321 0.000 2.306 37 Q HA 0.436 4.776 4.340 0.001 0.000 0.265 37 Q C -1.590 174.443 176.000 0.056 0.000 1.022 37 Q CA -0.963 54.859 55.803 0.032 0.000 0.853 37 Q CB 2.225 30.941 28.738 -0.037 0.000 1.327 37 Q HN 0.849 nan 8.270 nan 0.000 0.449 38 Q N 3.237 123.013 119.800 -0.041 0.000 2.275 38 Q HA 0.314 4.655 4.340 0.001 0.000 0.266 38 Q C -1.279 174.700 176.000 -0.035 0.000 1.002 38 Q CA -0.808 55.014 55.803 0.032 0.000 0.761 38 Q CB 1.331 30.172 28.738 0.172 0.000 1.255 38 Q HN 0.412 nan 8.270 nan 0.000 0.446 39 K N 3.662 124.051 120.400 -0.019 0.000 2.168 39 K HA 0.195 4.516 4.320 0.001 0.000 0.258 39 K C -1.907 174.694 176.600 0.001 0.000 1.010 39 K CA -1.860 54.417 56.287 -0.017 0.000 0.929 39 K CB 0.510 33.008 32.500 -0.003 0.000 0.998 39 K HN 0.458 nan 8.250 nan 0.000 0.479 40 P HA -0.211 nan 4.420 nan 0.000 0.216 40 P C 0.685 177.995 177.300 0.016 0.000 1.153 40 P CA 1.499 64.608 63.100 0.015 0.000 0.858 40 P CB 0.094 31.803 31.700 0.015 0.000 0.789 41 D N -1.307 119.100 120.400 0.011 0.000 2.389 41 D HA -0.110 4.530 4.640 0.001 0.000 0.221 41 D C 1.500 177.805 176.300 0.009 0.000 0.974 41 D CA 1.545 55.551 54.000 0.010 0.000 0.923 41 D CB -0.828 39.976 40.800 0.007 0.000 0.892 41 D HN 0.320 nan 8.370 nan 0.000 0.518 42 G N -0.146 108.661 108.800 0.011 0.000 2.308 42 G HA2 -0.284 3.676 3.960 0.001 0.000 0.221 42 G HA3 -0.284 3.676 3.960 0.001 0.000 0.221 42 G C 0.588 175.489 174.900 0.002 0.000 1.032 42 G CA 0.554 45.659 45.100 0.008 0.000 0.623 42 G HN 0.863 nan 8.290 nan 0.000 0.506 43 T N -0.319 114.237 114.554 0.003 0.000 2.906 43 T HA 0.470 4.821 4.350 0.001 0.000 0.320 43 T C 0.233 174.941 174.700 0.014 0.000 1.088 43 T CA 0.530 62.633 62.100 0.004 0.000 1.120 43 T CB 1.703 70.576 68.868 0.008 0.000 1.000 43 T HN 1.192 nan 8.240 nan 0.000 0.550 44 V N 3.099 123.025 119.914 0.019 0.000 2.604 44 V HA 0.713 4.833 4.120 0.001 0.000 0.305 44 V C -0.012 176.136 176.094 0.091 0.000 1.043 44 V CA -1.015 61.318 62.300 0.055 0.000 0.888 44 V CB 1.656 33.486 31.823 0.012 0.000 0.995 44 V HN 1.147 nan 8.190 nan 0.000 0.429 45 K N 3.295 123.773 120.400 0.131 0.000 2.426 45 K HA 0.655 4.976 4.320 0.001 0.000 0.251 45 K C -1.844 174.845 176.600 0.149 0.000 0.941 45 K CA -0.834 55.520 56.287 0.111 0.000 0.808 45 K CB 2.859 35.386 32.500 0.043 0.000 1.265 45 K HN 0.553 nan 8.250 nan 0.000 0.432 46 L N 4.153 125.429 121.223 0.090 0.000 2.350 46 L HA 0.269 4.609 4.340 0.001 0.000 0.275 46 L C 0.237 177.089 176.870 -0.031 0.000 1.099 46 L CA 0.259 55.082 54.840 -0.028 0.000 0.808 46 L CB 0.912 42.955 42.059 -0.027 0.000 1.149 46 L HN 0.872 nan 8.230 nan 0.000 0.442 47 L N 3.963 125.155 121.223 -0.051 0.000 2.666 47 L HA 0.402 4.743 4.340 0.001 0.000 0.184 47 L C -0.113 176.723 176.870 -0.056 0.000 1.092 47 L CA 0.026 54.822 54.840 -0.073 0.000 0.857 47 L CB 0.356 42.371 42.059 -0.074 0.000 1.281 47 L HN 0.416 nan 8.230 nan 0.000 0.489 48 I N -1.314 119.261 120.570 0.007 0.000 2.934 48 I HA 0.336 4.506 4.170 0.001 0.000 0.306 48 I C -1.381 174.820 176.117 0.141 0.000 1.110 48 I CA -0.946 60.350 61.300 -0.006 0.000 1.019 48 I CB 2.500 40.480 38.000 -0.033 0.000 1.227 48 I HN -0.009 nan 8.210 nan 0.000 0.434 49 Y N 2.262 122.598 120.300 0.060 0.000 2.655 49 Y HA 0.564 5.114 4.550 0.000 0.000 0.336 49 Y C -0.819 175.198 175.900 0.196 0.000 1.154 49 Y CA -1.673 56.481 58.100 0.091 0.000 1.055 49 Y CB 0.598 39.094 38.460 0.059 0.000 1.295 49 Y HN 0.530 nan 8.280 nan 0.000 0.465 50 Y N 1.770 122.231 120.300 0.268 0.000 2.846 50 Y HA -0.223 4.327 4.550 0.001 0.000 0.116 50 Y C 0.504 176.434 175.900 0.050 0.000 1.850 50 Y CA 1.166 59.384 58.100 0.198 0.000 1.087 50 Y CB -1.816 36.786 38.460 0.237 0.000 1.717 50 Y HN 1.157 nan 8.280 nan 0.000 0.317 51 T N 3.798 118.313 114.554 -0.065 0.000 3.760 51 T HA -0.133 4.217 4.350 0.001 0.000 0.366 51 T C 0.598 175.292 174.700 -0.009 0.000 0.761 51 T CA 1.524 63.552 62.100 -0.120 0.000 1.887 51 T CB -1.540 67.209 68.868 -0.199 0.000 1.811 51 T HN 1.817 nan 8.240 nan 0.000 0.749 52 S N -0.989 114.763 115.700 0.087 0.000 3.654 52 S HA -0.197 4.273 4.470 0.001 0.000 0.640 52 S C 0.975 175.523 174.600 -0.086 0.000 2.223 52 S CA 1.230 59.509 58.200 0.132 0.000 2.391 52 S CB -0.447 62.922 63.200 0.282 0.000 0.328 52 S HN 1.440 nan 8.310 nan 0.000 1.790 53 R N -0.933 119.494 120.500 -0.122 0.000 1.228 53 R HA -0.182 4.159 4.340 0.001 0.000 0.034 53 R C -0.525 175.673 176.300 -0.171 0.000 0.957 53 R CA 1.956 57.981 56.100 -0.125 0.000 1.982 53 R CB -1.719 28.504 30.300 -0.128 0.000 0.191 53 R HN 0.701 nan 8.270 nan 0.000 0.729 54 L N 3.271 124.304 121.223 -0.316 0.000 2.385 54 L HA 0.264 4.604 4.340 0.001 0.000 0.281 54 L C 1.104 177.724 176.870 -0.417 0.000 1.106 54 L CA -0.302 54.262 54.840 -0.459 0.000 0.856 54 L CB 0.601 42.031 42.059 -1.049 0.000 1.186 54 L HN 0.304 nan 8.230 nan 0.000 0.453 55 H N 1.145 120.149 119.070 -0.110 0.000 2.309 55 H HA 0.119 4.676 4.556 0.001 0.000 0.341 55 H C 0.520 175.927 175.328 0.131 0.000 1.677 55 H CA -0.078 55.980 56.048 0.017 0.000 1.440 55 H CB 1.506 31.286 29.762 0.029 0.000 1.693 55 H HN 0.570 nan 8.280 nan 0.000 0.608 56 S N -2.086 113.768 115.700 0.257 0.000 3.084 56 S HA 0.196 4.666 4.470 0.001 0.000 0.262 56 S C 1.016 175.693 174.600 0.129 0.000 1.081 56 S CA 0.477 58.793 58.200 0.193 0.000 0.855 56 S CB 0.815 64.100 63.200 0.141 0.000 0.857 56 S HN 0.898 nan 8.310 nan 0.000 0.449 57 G N 1.027 109.893 108.800 0.109 0.000 4.616 57 G HA2 0.163 4.123 3.960 0.001 0.000 0.214 57 G HA3 0.163 4.123 3.960 0.001 0.000 0.214 57 G C -0.079 174.857 174.900 0.060 0.000 0.653 57 G CA 0.339 45.480 45.100 0.069 0.000 0.816 57 G HN 0.735 nan 8.290 nan 0.000 0.601 58 V N 1.184 121.148 119.914 0.083 0.000 2.924 58 V HA 0.641 4.761 4.120 0.001 0.000 0.305 58 V C -1.808 174.368 176.094 0.137 0.000 1.073 58 V CA -1.285 61.050 62.300 0.059 0.000 1.098 58 V CB 0.892 32.691 31.823 -0.039 0.000 1.000 58 V HN 0.047 nan 8.190 nan 0.000 0.484 59 P HA 0.127 nan 4.420 nan 0.000 0.267 59 P C 0.835 178.287 177.300 0.253 0.000 1.201 59 P CA 0.465 63.706 63.100 0.234 0.000 0.775 59 P CB 0.416 32.315 31.700 0.332 0.000 0.854 60 S N 2.074 117.829 115.700 0.093 0.000 2.399 60 S HA -0.205 4.266 4.470 0.001 0.000 0.231 60 S C 1.565 176.197 174.600 0.053 0.000 1.022 60 S CA 1.058 59.266 58.200 0.013 0.000 0.983 60 S CB -0.680 62.500 63.200 -0.032 0.000 0.803 60 S HN 0.591 nan 8.310 nan 0.000 0.480 61 R N 0.785 121.293 120.500 0.014 0.000 2.249 61 R HA -0.004 4.337 4.340 0.001 0.000 0.230 61 R C -0.328 175.800 176.300 -0.288 0.000 1.121 61 R CA 0.643 56.645 56.100 -0.163 0.000 0.997 61 R CB -0.731 29.401 30.300 -0.280 0.000 0.867 61 R HN 0.337 nan 8.270 nan 0.000 0.465 62 F N 1.795 121.777 119.950 0.054 0.000 2.438 62 F HA 0.241 4.768 4.527 0.001 0.000 0.356 62 F C 0.696 176.539 175.800 0.071 0.000 1.099 62 F CA -0.064 57.949 58.000 0.020 0.000 1.185 62 F CB 1.473 40.496 39.000 0.039 0.000 1.115 62 F HN 0.040 nan 8.300 nan 0.000 0.526 63 S N 2.429 118.133 115.700 0.007 0.000 2.588 63 S HA 0.948 5.418 4.470 0.001 0.000 0.275 63 S C -0.722 173.788 174.600 -0.151 0.000 1.130 63 S CA -0.357 57.830 58.200 -0.022 0.000 0.855 63 S CB 1.994 65.178 63.200 -0.027 0.000 1.116 63 S HN 0.993 nan 8.310 nan 0.000 0.472 64 G N 0.039 108.768 108.800 -0.119 0.000 2.718 64 G HA2 0.844 4.805 3.960 0.001 0.000 0.295 64 G HA3 0.844 4.805 3.960 0.001 0.000 0.295 64 G C -0.737 174.158 174.900 -0.008 0.000 1.421 64 G CA 0.058 45.097 45.100 -0.103 0.000 0.902 64 G HN 1.394 nan 8.290 nan 0.000 0.501 65 S N -1.537 114.205 115.700 0.071 0.000 2.672 65 S HA 1.112 5.582 4.470 0.001 0.000 0.271 65 S C 0.010 174.719 174.600 0.181 0.000 1.171 65 S CA -0.035 58.209 58.200 0.074 0.000 0.817 65 S CB 1.588 64.794 63.200 0.011 0.000 1.150 65 S HN 2.564 nan 8.310 nan 0.000 0.478 66 G N -0.582 108.264 108.800 0.077 0.000 2.359 66 G HA2 0.672 4.632 3.960 0.001 0.000 0.314 66 G HA3 0.672 4.632 3.960 0.001 0.000 0.314 66 G C -0.585 174.166 174.900 -0.249 0.000 1.364 66 G CA 0.743 45.782 45.100 -0.101 0.000 0.978 66 G HN 2.544 nan 8.290 nan 0.000 0.615 67 S N -1.339 113.849 115.700 -0.854 0.000 2.614 67 S HA 0.732 5.202 4.470 0.001 0.000 0.280 67 S C 1.129 175.466 174.600 -0.439 0.000 1.111 67 S CA 0.831 58.809 58.200 -0.370 0.000 0.847 67 S CB 1.038 64.138 63.200 -0.168 0.000 1.079 67 S HN 3.091 nan 8.310 nan 0.000 0.452 68 G N 2.602 111.371 108.800 -0.052 0.000 3.581 68 G HA2 -0.414 3.547 3.960 0.001 0.000 0.336 68 G HA3 -0.414 3.547 3.960 0.001 0.000 0.336 68 G C 1.079 176.033 174.900 0.090 0.000 1.259 68 G CA 2.146 47.249 45.100 0.005 0.000 1.001 68 G HN 2.301 nan 8.290 nan 0.000 0.662 69 T N -2.805 111.712 114.554 -0.061 0.000 2.987 69 T HA 0.373 4.723 4.350 0.001 0.000 0.248 69 T C 0.238 174.915 174.700 -0.037 0.000 0.997 69 T CA 1.026 63.169 62.100 0.072 0.000 1.013 69 T CB 0.526 69.416 68.868 0.038 0.000 1.077 69 T HN 0.400 nan 8.240 nan 0.000 0.483 70 D N 1.632 121.826 120.400 -0.342 0.000 2.274 70 D HA 0.568 5.208 4.640 0.001 0.000 0.239 70 D C -1.108 174.836 176.300 -0.594 0.000 1.104 70 D CA -0.147 53.682 54.000 -0.285 0.000 0.840 70 D CB 0.724 41.430 40.800 -0.158 0.000 1.100 70 D HN 0.395 nan 8.370 nan 0.000 0.477 71 Y N -0.150 120.194 120.300 0.074 0.000 2.669 71 Y HA 0.633 5.183 4.550 0.000 0.000 0.335 71 Y C 0.355 176.417 175.900 0.269 0.000 1.116 71 Y CA -0.952 57.233 58.100 0.141 0.000 1.081 71 Y CB 1.964 40.496 38.460 0.119 0.000 1.297 71 Y HN 0.346 nan 8.280 nan 0.000 0.484 72 S N 0.477 116.518 115.700 0.568 0.000 2.597 72 S HA 0.635 5.105 4.470 0.001 0.000 0.274 72 S C -2.419 172.220 174.600 0.066 0.000 1.132 72 S CA -0.812 57.654 58.200 0.445 0.000 0.835 72 S CB 1.582 64.876 63.200 0.156 0.000 1.092 72 S HN 0.746 nan 8.310 nan 0.000 0.457 73 L N 1.082 121.977 121.223 -0.547 0.000 2.334 73 L HA 0.919 5.260 4.340 0.001 0.000 0.276 73 L C -0.776 175.796 176.870 -0.498 0.000 1.014 73 L CA 0.327 54.620 54.840 -0.912 0.000 0.815 73 L CB 2.101 43.106 42.059 -1.755 0.000 1.268 73 L HN 0.981 nan 8.230 nan 0.000 0.428 74 T N 5.648 119.969 114.554 -0.387 0.000 2.921 74 T HA 0.541 4.891 4.350 0.001 0.000 0.297 74 T C -0.405 174.093 174.700 -0.337 0.000 1.013 74 T CA -0.108 61.813 62.100 -0.298 0.000 0.990 74 T CB 0.997 69.748 68.868 -0.194 0.000 1.023 74 T HN 0.452 nan 8.240 nan 0.000 0.447 75 I N 2.933 123.272 120.570 -0.384 0.000 2.523 75 I HA 0.189 4.359 4.170 0.001 0.000 0.281 75 I C 1.782 177.688 176.117 -0.351 0.000 1.126 75 I CA -0.333 60.651 61.300 -0.526 0.000 1.187 75 I CB 0.845 38.467 38.000 -0.631 0.000 1.478 75 I HN 0.705 nan 8.210 nan 0.000 0.522 76 S N 3.682 119.220 115.700 -0.269 0.000 2.441 76 S HA -0.283 4.188 4.470 0.001 0.000 0.249 76 S C 1.011 175.516 174.600 -0.158 0.000 1.097 76 S CA 1.930 60.023 58.200 -0.178 0.000 1.080 76 S CB -0.128 62.989 63.200 -0.137 0.000 0.914 76 S HN 0.738 nan 8.310 nan 0.000 0.464 77 N N 0.381 118.968 118.700 -0.189 0.000 2.581 77 N HA 0.206 4.947 4.740 0.001 0.000 0.279 77 N C -1.484 173.937 175.510 -0.149 0.000 1.124 77 N CA -0.443 52.526 53.050 -0.135 0.000 0.833 77 N CB 1.127 39.555 38.487 -0.097 0.000 1.338 77 N HN 0.292 nan 8.380 nan 0.000 0.533 78 L N 2.473 123.621 121.223 -0.124 0.000 2.499 78 L HA 0.177 4.517 4.340 0.001 0.000 0.273 78 L C 0.230 177.073 176.870 -0.045 0.000 1.195 78 L CA 0.706 55.490 54.840 -0.094 0.000 0.882 78 L CB 0.367 42.389 42.059 -0.061 0.000 1.133 78 L HN 0.517 nan 8.230 nan 0.000 0.483 79 E N 1.800 121.993 120.200 -0.011 0.000 2.256 79 E HA 0.232 4.583 4.350 0.001 0.000 0.267 79 E C 0.281 176.910 176.600 0.048 0.000 0.892 79 E CA -0.509 55.904 56.400 0.022 0.000 0.775 79 E CB 1.868 31.595 29.700 0.045 0.000 1.207 79 E HN 0.598 nan 8.360 nan 0.000 0.420 80 Q N 2.045 121.867 119.800 0.037 0.000 2.096 80 Q HA -0.300 4.041 4.340 0.001 0.000 0.208 80 Q C 1.344 177.381 176.000 0.062 0.000 0.993 80 Q CA 2.673 58.500 55.803 0.039 0.000 0.862 80 Q CB -0.058 28.693 28.738 0.023 0.000 0.915 80 Q HN 0.725 nan 8.270 nan 0.000 0.416 81 E N -0.814 119.430 120.200 0.074 0.000 2.209 81 E HA -0.230 4.120 4.350 0.001 0.000 0.196 81 E C 0.998 177.680 176.600 0.137 0.000 0.993 81 E CA 1.380 57.834 56.400 0.090 0.000 0.819 81 E CB -0.307 29.448 29.700 0.091 0.000 0.745 81 E HN 0.395 nan 8.360 nan 0.000 0.477 82 D N 0.989 121.499 120.400 0.183 0.000 2.310 82 D HA -0.054 4.586 4.640 0.001 0.000 0.212 82 D C 0.525 176.987 176.300 0.269 0.000 0.965 82 D CA 0.474 54.652 54.000 0.296 0.000 0.879 82 D CB -0.058 40.901 40.800 0.265 0.000 0.921 82 D HN 0.235 nan 8.370 nan 0.000 0.510 83 I N 1.674 122.339 120.570 0.158 0.000 2.691 83 I HA 0.134 4.304 4.170 0.001 0.000 0.288 83 I C 0.830 176.995 176.117 0.080 0.000 1.143 83 I CA 0.228 61.604 61.300 0.128 0.000 1.364 83 I CB -1.222 36.824 38.000 0.076 0.000 1.435 83 I HN -0.131 nan 8.210 nan 0.000 0.551 84 A N 5.588 128.446 122.820 0.063 0.000 2.806 84 A HA 0.730 5.050 4.320 0.001 0.000 0.310 84 A C -0.502 176.977 177.584 -0.175 0.000 1.169 84 A CA -0.499 51.478 52.037 -0.099 0.000 0.621 84 A CB 0.920 19.787 19.000 -0.222 0.000 1.412 84 A HN 0.385 nan 8.150 nan 0.000 0.576 85 T N 1.140 115.516 114.554 -0.296 0.000 2.758 85 T HA 0.609 4.959 4.350 0.001 0.000 0.285 85 T C -1.567 172.854 174.700 -0.465 0.000 0.981 85 T CA 0.309 62.234 62.100 -0.292 0.000 0.965 85 T CB 0.159 68.888 68.868 -0.231 0.000 0.927 85 T HN 0.330 nan 8.240 nan 0.000 0.448 86 Y N 2.320 122.557 120.300 -0.104 0.000 2.331 86 Y HA 0.580 5.130 4.550 0.001 0.000 0.338 86 Y C -0.316 175.604 175.900 0.034 0.000 0.976 86 Y CA -1.292 56.860 58.100 0.086 0.000 1.137 86 Y CB 0.817 39.396 38.460 0.199 0.000 1.172 86 Y HN 0.552 nan 8.280 nan 0.000 0.478 87 F N 2.485 122.715 119.950 0.466 0.000 2.480 87 F HA 0.595 5.122 4.527 0.001 0.000 0.329 87 F C 0.243 176.282 175.800 0.399 0.000 1.091 87 F CA -1.119 57.105 58.000 0.372 0.000 0.972 87 F CB 1.092 40.247 39.000 0.258 0.000 1.150 87 F HN 0.527 nan 8.300 nan 0.000 0.467 88 c N 1.685 120.440 118.600 0.259 0.000 2.349 88 c HA 0.820 5.390 4.570 0.001 0.000 0.361 88 c C -0.688 173.385 174.090 -0.028 0.000 1.189 88 c CA -0.601 55.538 56.329 -0.318 0.000 2.155 88 c CB 1.565 43.458 42.510 -1.028 0.000 2.336 88 c HN 0.852 nan 8.230 nan 0.000 0.540 89 Q N 1.632 121.337 119.800 -0.160 0.000 2.280 89 Q HA 0.321 4.661 4.340 0.001 0.000 0.259 89 Q C -1.521 174.340 176.000 -0.231 0.000 0.964 89 Q CA 0.045 55.736 55.803 -0.186 0.000 0.844 89 Q CB 2.123 30.808 28.738 -0.090 0.000 1.334 89 Q HN 1.007 nan 8.270 nan 0.000 0.423 90 Q N 1.252 120.897 119.800 -0.258 0.000 2.279 90 Q HA 0.602 4.942 4.340 0.001 0.000 0.256 90 Q C 0.235 176.144 176.000 -0.151 0.000 0.937 90 Q CA 0.002 55.694 55.803 -0.185 0.000 0.933 90 Q CB 1.258 29.906 28.738 -0.149 0.000 1.189 90 Q HN 0.657 nan 8.270 nan 0.000 0.417 91 G N 2.338 111.098 108.800 -0.067 0.000 4.222 91 G HA2 0.022 3.982 3.960 0.001 0.000 0.301 91 G HA3 0.022 3.982 3.960 0.001 0.000 0.301 91 G C 0.156 174.994 174.900 -0.103 0.000 1.171 91 G CA -0.307 44.734 45.100 -0.098 0.000 0.937 91 G HN 0.623 nan 8.290 nan 0.000 0.557 92 N N 0.592 119.292 118.700 0.001 0.000 2.436 92 N HA 0.162 4.902 4.740 0.001 0.000 0.178 92 N C 1.018 176.530 175.510 0.004 0.000 1.026 92 N CA 1.468 54.568 53.050 0.082 0.000 0.880 92 N CB 0.388 38.999 38.487 0.207 0.000 1.061 92 N HN 0.331 nan 8.380 nan 0.000 0.434 93 T N 0.654 115.197 114.554 -0.018 0.000 2.893 93 T HA 0.543 4.893 4.350 0.001 0.000 0.291 93 T C -0.463 174.207 174.700 -0.051 0.000 1.028 93 T CA -0.659 61.425 62.100 -0.026 0.000 0.995 93 T CB 0.881 69.745 68.868 -0.006 0.000 1.051 93 T HN 0.006 nan 8.240 nan 0.000 0.470 94 L N 3.953 125.148 121.223 -0.046 0.000 2.350 94 L HA 0.430 4.770 4.340 0.001 0.000 0.275 94 L C -1.426 175.421 176.870 -0.038 0.000 1.099 94 L CA -1.525 53.286 54.840 -0.050 0.000 0.808 94 L CB 1.363 43.396 42.059 -0.044 0.000 1.149 94 L HN 0.643 nan 8.230 nan 0.000 0.442 95 P HA 0.225 nan 4.420 nan 0.000 0.276 95 P C -0.913 176.336 177.300 -0.085 0.000 1.244 95 P CA -0.700 62.369 63.100 -0.051 0.000 0.801 95 P CB 0.788 32.468 31.700 -0.034 0.000 1.006 96 R N 0.516 120.946 120.500 -0.117 0.000 2.537 96 R HA 0.348 4.688 4.340 0.001 0.000 0.280 96 R C 0.830 176.960 176.300 -0.283 0.000 1.058 96 R CA 0.396 56.368 56.100 -0.213 0.000 1.057 96 R CB -0.002 30.153 30.300 -0.243 0.000 0.973 96 R HN 0.587 nan 8.270 nan 0.000 0.438 97 T N -0.751 113.588 114.554 -0.358 0.000 2.942 97 T HA 0.681 5.032 4.350 0.001 0.000 0.289 97 T C -0.561 173.816 174.700 -0.538 0.000 1.044 97 T CA -0.771 61.145 62.100 -0.306 0.000 1.023 97 T CB 1.041 69.833 68.868 -0.128 0.000 1.123 97 T HN 0.239 nan 8.240 nan 0.000 0.512 98 F N -0.413 119.512 119.950 -0.041 0.000 2.577 98 F HA 0.703 5.231 4.527 0.001 0.000 0.318 98 F C 1.011 176.842 175.800 0.051 0.000 1.065 98 F CA -0.722 57.268 58.000 -0.016 0.000 0.929 98 F CB 2.019 40.969 39.000 -0.084 0.000 1.237 98 F HN 1.029 nan 8.300 nan 0.000 0.468 99 G N 0.024 109.012 108.800 0.313 0.000 2.580 99 G HA2 0.396 4.356 3.960 0.001 0.000 0.278 99 G HA3 0.396 4.356 3.960 0.001 0.000 0.278 99 G C 0.955 176.047 174.900 0.320 0.000 1.212 99 G CA -0.227 45.013 45.100 0.233 0.000 0.939 99 G HN 0.928 nan 8.290 nan 0.000 0.513 100 G N -1.377 107.547 108.800 0.206 0.000 2.534 100 G HA2 0.440 4.400 3.960 0.001 0.000 0.217 100 G HA3 0.440 4.400 3.960 0.001 0.000 0.217 100 G C 1.043 176.013 174.900 0.117 0.000 1.128 100 G CA 1.021 46.229 45.100 0.181 0.000 0.784 100 G HN 2.013 nan 8.290 nan 0.000 0.542 101 G N -2.036 106.775 108.800 0.017 0.000 2.690 101 G HA2 0.199 4.159 3.960 0.001 0.000 0.686 101 G HA3 0.199 4.159 3.960 0.001 0.000 0.686 101 G C -0.584 174.228 174.900 -0.147 0.000 1.277 101 G CA -0.349 44.522 45.100 -0.382 0.000 0.799 101 G HN 0.756 nan 8.290 nan 0.000 0.613 102 T N 0.885 115.370 114.554 -0.114 0.000 2.971 102 T HA 0.603 4.953 4.350 0.001 0.000 0.304 102 T C -0.297 174.419 174.700 0.026 0.000 1.038 102 T CA -0.644 61.465 62.100 0.015 0.000 1.007 102 T CB 1.987 70.921 68.868 0.111 0.000 1.055 102 T HN 0.733 nan 8.240 nan 0.000 0.451 103 K N 3.982 124.399 120.400 0.028 0.000 2.394 103 K HA 0.553 4.874 4.320 0.001 0.000 0.260 103 K C -0.258 176.402 176.600 0.099 0.000 0.967 103 K CA -0.703 55.613 56.287 0.048 0.000 0.855 103 K CB 0.744 33.254 32.500 0.016 0.000 1.101 103 K HN 0.516 nan 8.250 nan 0.000 0.433 104 L N 3.097 124.408 121.223 0.147 0.000 2.474 104 L HA 0.191 4.531 4.340 0.001 0.000 0.259 104 L C 0.205 177.154 176.870 0.132 0.000 1.232 104 L CA 0.258 55.184 54.840 0.142 0.000 0.821 104 L CB 0.424 42.588 42.059 0.176 0.000 1.108 104 L HN 0.816 nan 8.230 nan 0.000 0.495 105 E N -0.105 120.177 120.200 0.135 0.000 2.416 105 E HA 0.476 4.826 4.350 0.001 0.000 0.280 105 E C -1.544 175.132 176.600 0.127 0.000 1.055 105 E CA -0.862 55.632 56.400 0.157 0.000 0.825 105 E CB 1.007 30.872 29.700 0.276 0.000 1.312 105 E HN 0.123 nan 8.360 nan 0.000 0.452 106 I N 1.430 122.049 120.570 0.081 0.000 2.713 106 I HA 0.233 4.403 4.170 0.001 0.000 0.300 106 I C 0.188 176.289 176.117 -0.027 0.000 1.009 106 I CA -0.884 60.423 61.300 0.013 0.000 1.305 106 I CB 0.906 38.879 38.000 -0.045 0.000 1.430 106 I HN 0.670 nan 8.210 nan 0.000 0.546 107 K N 6.221 126.588 120.400 -0.054 0.000 2.250 107 K HA 0.283 4.604 4.320 0.001 0.000 0.285 107 K C -0.335 176.108 176.600 -0.262 0.000 1.097 107 K CA -0.226 56.007 56.287 -0.090 0.000 0.913 107 K CB 1.047 33.548 32.500 0.001 0.000 1.179 107 K HN 0.632 nan 8.250 nan 0.000 0.462 108 R N 1.996 122.098 120.500 -0.664 0.000 2.758 108 R HA 0.563 4.904 4.340 0.001 0.000 0.265 108 R C -0.839 175.301 176.300 -0.267 0.000 1.016 108 R CA -0.693 55.083 56.100 -0.541 0.000 1.040 108 R CB 1.533 31.377 30.300 -0.760 0.000 1.152 108 R HN 0.722 nan 8.270 nan 0.000 0.503 109 A N 2.574 125.347 122.820 -0.078 0.000 2.409 109 A HA 0.161 4.481 4.320 0.001 0.000 0.262 109 A C -0.613 177.080 177.584 0.180 0.000 1.113 109 A CA -0.430 51.645 52.037 0.062 0.000 0.790 109 A CB 0.154 19.178 19.000 0.041 0.000 1.046 109 A HN 0.759 nan 8.150 nan 0.000 0.496 110 D N 1.224 121.800 120.400 0.293 0.000 2.667 110 D HA 0.142 4.782 4.640 0.001 0.000 0.226 110 D C 1.057 177.507 176.300 0.249 0.000 1.137 110 D CA 1.353 55.567 54.000 0.358 0.000 0.855 110 D CB 0.698 41.655 40.800 0.262 0.000 1.194 110 D HN 0.599 nan 8.370 nan 0.000 0.492 111 A N 1.520 124.495 122.820 0.258 0.000 1.997 111 A HA 0.574 4.894 4.320 0.001 0.000 0.198 111 A C 0.436 178.057 177.584 0.062 0.000 1.449 111 A CA 1.114 53.242 52.037 0.153 0.000 0.908 111 A CB 0.037 19.146 19.000 0.182 0.000 0.984 111 A HN 1.374 nan 8.150 nan 0.000 0.487 112 A N -0.398 122.383 122.820 -0.065 0.000 2.434 112 A HA 0.156 4.476 4.320 0.001 0.000 0.686 112 A C -2.801 174.747 177.584 -0.060 0.000 0.138 112 A CA -0.064 51.876 52.037 -0.162 0.000 0.027 112 A CB -1.956 17.020 19.000 -0.039 0.000 3.973 112 A HN 0.465 nan 8.150 nan 0.000 0.548 113 P HA 0.385 nan 4.420 nan 0.000 0.275 113 P C -0.097 177.239 177.300 0.060 0.000 1.228 113 P CA 0.229 63.367 63.100 0.063 0.000 0.786 113 P CB 0.721 32.368 31.700 -0.089 0.000 0.927 114 T N 2.107 116.736 114.554 0.124 0.000 2.738 114 T HA 0.289 4.639 4.350 0.001 0.000 0.298 114 T C 0.145 174.918 174.700 0.123 0.000 0.962 114 T CA -0.294 61.867 62.100 0.101 0.000 0.972 114 T CB 0.218 69.150 68.868 0.108 0.000 0.928 114 T HN 0.102 nan 8.240 nan 0.000 0.474 115 V N 3.805 123.764 119.914 0.074 0.000 2.427 115 V HA 0.585 4.706 4.120 0.001 0.000 0.286 115 V C 0.053 176.180 176.094 0.056 0.000 1.034 115 V CA -0.556 61.783 62.300 0.065 0.000 0.893 115 V CB 1.726 33.542 31.823 -0.011 0.000 0.982 115 V HN 0.936 nan 8.190 nan 0.000 0.452 116 S N 5.099 120.854 115.700 0.092 0.000 2.547 116 S HA 0.700 5.170 4.470 0.001 0.000 0.281 116 S C -0.663 173.818 174.600 -0.198 0.000 1.118 116 S CA -0.436 57.736 58.200 -0.045 0.000 0.947 116 S CB 2.057 65.371 63.200 0.189 0.000 1.053 116 S HN 0.678 nan 8.310 nan 0.000 0.482 117 I N 2.082 122.378 120.570 -0.456 0.000 2.740 117 I HA 0.723 4.894 4.170 0.001 0.000 0.303 117 I C -1.970 173.725 176.117 -0.703 0.000 1.044 117 I CA -1.238 59.912 61.300 -0.250 0.000 1.064 117 I CB 1.336 39.391 38.000 0.091 0.000 1.249 117 I HN 0.623 nan 8.210 nan 0.000 0.433 118 F N 5.600 125.608 119.950 0.097 0.000 2.617 118 F HA 0.502 5.029 4.527 0.001 0.000 0.325 118 F C -2.367 173.370 175.800 -0.105 0.000 1.179 118 F CA -1.836 56.137 58.000 -0.044 0.000 0.965 118 F CB 1.291 40.248 39.000 -0.072 0.000 1.232 118 F HN 0.236 nan 8.300 nan 0.000 0.461 119 P HA 0.161 nan 4.420 nan 0.000 0.274 119 P C -2.563 174.615 177.300 -0.203 0.000 1.264 119 P CA -0.807 62.060 63.100 -0.388 0.000 0.795 119 P CB 0.087 31.327 31.700 -0.768 0.000 1.064 120 P HA 0.135 nan 4.420 nan 0.000 0.276 120 P C -0.599 176.587 177.300 -0.190 0.000 1.244 120 P CA -0.190 62.727 63.100 -0.305 0.000 0.801 120 P CB 0.359 31.735 31.700 -0.540 0.000 1.006 121 S N -0.099 115.517 115.700 -0.140 0.000 2.586 121 S HA 0.209 4.679 4.470 0.001 0.000 0.274 121 S C 1.195 175.747 174.600 -0.079 0.000 1.281 121 S CA -0.379 57.767 58.200 -0.090 0.000 1.035 121 S CB 0.736 63.893 63.200 -0.071 0.000 0.962 121 S HN 0.290 nan 8.310 nan 0.000 0.512 122 S N 1.234 116.904 115.700 -0.050 0.000 2.365 122 S HA -0.198 4.273 4.470 0.001 0.000 0.225 122 S C 1.750 176.329 174.600 -0.035 0.000 1.039 122 S CA 1.718 59.899 58.200 -0.032 0.000 1.033 122 S CB -0.649 62.541 63.200 -0.017 0.000 0.887 122 S HN 0.892 nan 8.310 nan 0.000 0.447 123 E N 0.581 120.759 120.200 -0.036 0.000 2.086 123 E HA -0.301 4.050 4.350 0.001 0.000 0.205 123 E C 2.314 178.888 176.600 -0.043 0.000 1.027 123 E CA 1.682 58.061 56.400 -0.035 0.000 0.830 123 E CB -0.147 29.532 29.700 -0.035 0.000 0.751 123 E HN 0.565 nan 8.360 nan 0.000 0.456 124 Q N 0.088 119.851 119.800 -0.061 0.000 2.123 124 Q HA -0.125 4.215 4.340 0.001 0.000 0.199 124 Q C 2.345 178.303 176.000 -0.071 0.000 0.966 124 Q CA 0.648 56.409 55.803 -0.071 0.000 0.845 124 Q CB 0.032 28.711 28.738 -0.098 0.000 0.907 124 Q HN 0.330 nan 8.270 nan 0.000 0.439 125 L N 0.263 121.441 121.223 -0.075 0.000 2.042 125 L HA -0.207 4.133 4.340 0.001 0.000 0.210 125 L C 2.386 179.242 176.870 -0.023 0.000 1.076 125 L CA 1.708 56.516 54.840 -0.053 0.000 0.749 125 L CB -0.699 41.340 42.059 -0.032 0.000 0.893 125 L HN 0.303 nan 8.230 nan 0.000 0.432 126 T N -0.734 113.808 114.554 -0.020 0.000 2.849 126 T HA -0.160 4.190 4.350 0.001 0.000 0.270 126 T C 1.918 176.611 174.700 -0.013 0.000 1.066 126 T CA 1.550 63.643 62.100 -0.011 0.000 1.130 126 T CB -0.250 68.611 68.868 -0.011 0.000 0.864 126 T HN 0.547 nan 8.240 nan 0.000 0.481 127 S N 0.238 115.924 115.700 -0.023 0.000 2.561 127 S HA 0.291 4.761 4.470 0.001 0.000 0.225 127 S C 1.961 176.550 174.600 -0.019 0.000 0.977 127 S CA 0.682 58.869 58.200 -0.022 0.000 0.926 127 S CB -0.344 62.838 63.200 -0.030 0.000 0.769 127 S HN 0.717 nan 8.310 nan 0.000 0.533 128 G N 0.153 108.943 108.800 -0.016 0.000 2.217 128 G HA2 -0.120 3.840 3.960 0.001 0.000 0.246 128 G HA3 -0.120 3.840 3.960 0.001 0.000 0.246 128 G C 0.406 175.296 174.900 -0.016 0.000 0.990 128 G CA -0.098 44.999 45.100 -0.006 0.000 0.627 128 G HN 1.098 nan 8.290 nan 0.000 0.522 129 G N -0.614 108.163 108.800 -0.039 0.000 2.511 129 G HA2 0.880 4.840 3.960 0.001 0.000 0.316 129 G HA3 0.880 4.840 3.960 0.001 0.000 0.316 129 G C -0.250 174.585 174.900 -0.109 0.000 1.210 129 G CA 0.143 45.206 45.100 -0.061 0.000 0.969 129 G HN 1.733 nan 8.290 nan 0.000 0.492 130 A N -0.689 122.035 122.820 -0.160 0.000 2.491 130 A HA 0.671 4.992 4.320 0.001 0.000 0.293 130 A C -0.669 176.728 177.584 -0.313 0.000 1.047 130 A CA -0.231 51.621 52.037 -0.310 0.000 0.735 130 A CB 1.529 20.264 19.000 -0.442 0.000 1.281 130 A HN 1.427 nan 8.150 nan 0.000 0.398 131 S N 1.454 116.958 115.700 -0.326 0.000 2.594 131 S HA 0.650 5.121 4.470 0.001 0.000 0.296 131 S C -1.091 173.336 174.600 -0.287 0.000 1.124 131 S CA -0.374 57.658 58.200 -0.281 0.000 1.011 131 S CB 1.235 64.318 63.200 -0.195 0.000 1.016 131 S HN 1.173 nan 8.310 nan 0.000 0.485 132 V N 5.595 125.317 119.914 -0.320 0.000 2.347 132 V HA 0.507 4.628 4.120 0.001 0.000 0.280 132 V C -0.022 175.997 176.094 -0.124 0.000 1.021 132 V CA -0.559 61.623 62.300 -0.197 0.000 0.847 132 V CB 1.217 32.894 31.823 -0.243 0.000 0.990 132 V HN 0.738 nan 8.190 nan 0.000 0.444 133 V N 3.692 123.641 119.914 0.058 0.000 2.834 133 V HA 0.573 4.694 4.120 0.001 0.000 0.313 133 V C -0.116 176.122 176.094 0.240 0.000 1.060 133 V CA -0.471 61.869 62.300 0.067 0.000 0.989 133 V CB 1.961 33.684 31.823 -0.166 0.000 1.041 133 V HN 0.989 nan 8.190 nan 0.000 0.459 134 c N 4.025 122.681 118.600 0.093 0.000 2.642 134 c HA 0.686 5.256 4.570 0.001 0.000 0.344 134 c C -1.284 172.740 174.090 -0.109 0.000 1.110 134 c CA -0.724 55.623 56.329 0.030 0.000 1.298 134 c CB 0.149 42.663 42.510 0.006 0.000 1.827 134 c HN 0.642 nan 8.230 nan 0.000 0.467 135 F N 5.476 125.577 119.950 0.251 0.000 2.443 135 F HA 0.709 5.236 4.527 0.001 0.000 0.335 135 F C 0.044 175.926 175.800 0.136 0.000 1.104 135 F CA -1.017 57.094 58.000 0.184 0.000 1.013 135 F CB 1.385 40.515 39.000 0.216 0.000 1.136 135 F HN 0.317 nan 8.300 nan 0.000 0.470 136 L N 4.777 126.213 121.223 0.356 0.000 2.408 136 L HA 0.420 4.761 4.340 0.001 0.000 0.257 136 L C -0.734 176.416 176.870 0.468 0.000 1.053 136 L CA -0.368 54.641 54.840 0.281 0.000 0.922 136 L CB 0.252 42.385 42.059 0.124 0.000 1.261 136 L HN 0.451 nan 8.230 nan 0.000 0.458 137 N N 2.749 121.663 118.700 0.357 0.000 2.417 137 N HA 0.387 5.128 4.740 0.001 0.000 0.300 137 N C -0.502 175.145 175.510 0.230 0.000 1.102 137 N CA -0.708 52.502 53.050 0.265 0.000 0.886 137 N CB 1.263 39.822 38.487 0.119 0.000 1.203 137 N HN 0.356 nan 8.380 nan 0.000 0.496 138 N N 0.422 119.173 118.700 0.085 0.000 2.610 138 N HA -0.201 4.540 4.740 0.001 0.000 0.271 138 N C -1.191 174.406 175.510 0.146 0.000 1.146 138 N CA 0.726 53.795 53.050 0.032 0.000 0.711 138 N CB -1.621 36.889 38.487 0.039 0.000 0.883 138 N HN 0.520 nan 8.380 nan 0.000 0.548 139 F N -1.177 118.869 119.950 0.161 0.000 2.613 139 F HA 0.840 5.368 4.527 0.001 0.000 0.314 139 F C -0.829 175.200 175.800 0.380 0.000 1.075 139 F CA -1.440 56.642 58.000 0.136 0.000 0.945 139 F CB 1.507 40.490 39.000 -0.028 0.000 1.310 139 F HN 0.091 nan 8.300 nan 0.000 0.467 140 Y N 2.480 123.057 120.300 0.462 0.000 2.521 140 Y HA 0.549 5.099 4.550 0.001 0.000 0.332 140 Y C -2.980 173.194 175.900 0.457 0.000 1.121 140 Y CA -2.148 56.235 58.100 0.471 0.000 1.037 140 Y CB 2.413 41.062 38.460 0.315 0.000 1.330 140 Y HN 0.580 nan 8.280 nan 0.000 0.452 141 P HA 0.035 nan 4.420 nan 0.000 0.274 141 P C -0.370 176.769 177.300 -0.268 0.000 1.264 141 P CA 0.140 62.624 63.100 -1.026 0.000 0.795 141 P CB 0.884 32.124 31.700 -0.767 0.000 1.064 142 K N -1.022 118.999 120.400 -0.632 0.000 2.365 142 K HA 0.000 4.321 4.320 0.001 0.000 0.199 142 K C 0.199 176.750 176.600 -0.081 0.000 1.045 142 K CA 0.704 56.621 56.287 -0.616 0.000 0.962 142 K CB -0.373 31.311 32.500 -1.360 0.000 0.759 142 K HN 0.174 nan 8.250 nan 0.000 0.469 143 D N 1.400 121.695 120.400 -0.176 0.000 2.390 143 D HA 0.250 4.891 4.640 0.001 0.000 0.249 143 D C -0.414 175.812 176.300 -0.124 0.000 1.144 143 D CA 0.344 54.249 54.000 -0.158 0.000 0.880 143 D CB 0.939 41.608 40.800 -0.219 0.000 1.182 143 D HN 0.275 nan 8.370 nan 0.000 0.451 144 I N 1.783 122.322 120.570 -0.051 0.000 3.149 144 I HA 0.259 4.430 4.170 0.001 0.000 0.310 144 I C -1.640 174.485 176.117 0.014 0.000 1.343 144 I CA -0.696 60.564 61.300 -0.068 0.000 0.955 144 I CB 2.261 40.142 38.000 -0.198 0.000 1.309 144 I HN 0.154 nan 8.210 nan 0.000 0.478 145 N N 2.925 121.617 118.700 -0.013 0.000 2.336 145 N HA 0.483 5.224 4.740 0.001 0.000 0.290 145 N C -2.004 173.493 175.510 -0.022 0.000 1.058 145 N CA -0.305 52.757 53.050 0.020 0.000 0.865 145 N CB 3.167 41.649 38.487 -0.009 0.000 1.581 145 N HN 0.285 nan 8.380 nan 0.000 0.480 146 V N 3.042 122.952 119.914 -0.007 0.000 2.448 146 V HA 0.440 4.561 4.120 0.001 0.000 0.295 146 V C -0.738 175.278 176.094 -0.131 0.000 1.025 146 V CA -0.474 61.755 62.300 -0.119 0.000 0.859 146 V CB 1.420 33.156 31.823 -0.145 0.000 0.988 146 V HN 0.556 nan 8.190 nan 0.000 0.431 147 K N 5.798 126.077 120.400 -0.201 0.000 2.323 147 K HA 0.445 4.765 4.320 0.001 0.000 0.259 147 K C -1.663 174.812 176.600 -0.208 0.000 0.947 147 K CA -0.605 55.608 56.287 -0.122 0.000 0.819 147 K CB 1.300 33.762 32.500 -0.065 0.000 1.109 147 K HN 0.728 nan 8.250 nan 0.000 0.429 148 W N 3.588 124.890 121.300 0.003 0.000 2.391 148 W HA 0.363 5.023 4.660 0.001 0.000 0.311 148 W C -0.178 176.333 176.519 -0.012 0.000 1.087 148 W CA -0.654 56.693 57.345 0.002 0.000 1.209 148 W CB 1.429 30.898 29.460 0.016 0.000 1.273 148 W HN 0.227 nan 8.180 nan 0.000 0.482 149 K N 4.514 125.064 120.400 0.249 0.000 2.463 149 K HA 0.495 4.816 4.320 0.001 0.000 0.255 149 K C -0.833 175.787 176.600 0.033 0.000 0.942 149 K CA -0.646 55.700 56.287 0.099 0.000 0.814 149 K CB 1.645 34.158 32.500 0.022 0.000 1.122 149 K HN 0.359 nan 8.250 nan 0.000 0.425 150 I N 2.769 123.312 120.570 -0.045 0.000 2.359 150 I HA 0.096 4.267 4.170 0.001 0.000 0.294 150 I C -0.056 175.940 176.117 -0.202 0.000 0.987 150 I CA -0.369 60.788 61.300 -0.239 0.000 1.225 150 I CB 1.328 39.171 38.000 -0.262 0.000 1.366 150 I HN 0.688 nan 8.210 nan 0.000 0.466 151 D N 5.368 125.603 120.400 -0.274 0.000 2.737 151 D HA -0.192 4.449 4.640 0.001 0.000 0.233 151 D C 1.044 177.290 176.300 -0.089 0.000 1.155 151 D CA 1.525 55.436 54.000 -0.148 0.000 0.667 151 D CB -0.783 39.993 40.800 -0.041 0.000 1.060 151 D HN 1.166 nan 8.370 nan 0.000 0.427 152 G N -1.073 107.672 108.800 -0.092 0.000 2.176 152 G HA2 -0.240 3.721 3.960 0.001 0.000 0.252 152 G HA3 -0.240 3.721 3.960 0.001 0.000 0.252 152 G C 0.158 175.038 174.900 -0.033 0.000 1.024 152 G CA 0.641 45.708 45.100 -0.055 0.000 0.755 152 G HN 0.681 nan 8.290 nan 0.000 0.507 153 S N -1.549 114.135 115.700 -0.028 0.000 2.547 153 S HA 0.820 5.290 4.470 0.001 0.000 0.270 153 S C 0.602 175.205 174.600 0.005 0.000 1.150 153 S CA 0.760 58.954 58.200 -0.010 0.000 0.850 153 S CB 1.479 64.674 63.200 -0.009 0.000 1.118 153 S HN 2.012 nan 8.310 nan 0.000 0.461 154 E N 1.095 121.304 120.200 0.015 0.000 3.692 154 E HA -0.166 4.184 4.350 0.001 0.000 0.368 154 E C 0.265 176.897 176.600 0.054 0.000 1.600 154 E CA 2.263 58.681 56.400 0.030 0.000 2.010 154 E CB -0.839 28.872 29.700 0.019 0.000 1.773 154 E HN 1.667 nan 8.360 nan 0.000 0.414 155 R N -0.709 119.818 120.500 0.046 0.000 1.372 155 R HA -0.096 4.244 4.340 0.001 0.000 0.416 155 R C 0.521 176.875 176.300 0.090 0.000 1.264 155 R CA 1.291 57.424 56.100 0.054 0.000 0.821 155 R CB -1.533 28.809 30.300 0.069 0.000 2.770 155 R HN 0.742 nan 8.270 nan 0.000 0.503 156 Q N 1.522 121.356 119.800 0.057 0.000 2.534 156 Q HA 0.184 4.524 4.340 0.001 0.000 0.252 156 Q C -0.152 175.872 176.000 0.039 0.000 0.850 156 Q CA 0.081 55.925 55.803 0.069 0.000 0.974 156 Q CB 0.450 29.222 28.738 0.057 0.000 1.205 156 Q HN 0.689 nan 8.270 nan 0.000 0.593 157 N N 0.684 119.392 118.700 0.013 0.000 2.492 157 N HA 0.187 4.927 4.740 0.001 0.000 0.260 157 N C 0.683 176.168 175.510 -0.041 0.000 1.215 157 N CA 0.687 53.733 53.050 -0.007 0.000 0.923 157 N CB 0.583 39.065 38.487 -0.009 0.000 1.092 157 N HN 0.373 nan 8.380 nan 0.000 0.448 158 G N 0.266 109.036 108.800 -0.048 0.000 2.176 158 G HA2 -0.269 3.691 3.960 0.001 0.000 0.253 158 G HA3 -0.269 3.691 3.960 0.001 0.000 0.253 158 G C 0.003 174.825 174.900 -0.131 0.000 0.979 158 G CA -0.203 44.842 45.100 -0.093 0.000 0.641 158 G HN 0.456 nan 8.290 nan 0.000 0.530 159 V N 1.868 121.735 119.914 -0.077 0.000 2.432 159 V HA 0.660 4.780 4.120 0.001 0.000 0.275 159 V C 0.557 176.662 176.094 0.019 0.000 1.043 159 V CA -0.280 61.993 62.300 -0.043 0.000 0.925 159 V CB 1.580 33.468 31.823 0.109 0.000 0.985 159 V HN 0.303 nan 8.190 nan 0.000 0.466 160 L N 5.428 126.657 121.223 0.010 0.000 2.381 160 L HA 0.559 4.900 4.340 0.001 0.000 0.274 160 L C -0.465 176.395 176.870 -0.016 0.000 0.988 160 L CA -0.389 54.456 54.840 0.009 0.000 0.824 160 L CB 2.173 44.224 42.059 -0.013 0.000 1.263 160 L HN 0.672 nan 8.230 nan 0.000 0.410 161 N N 1.099 119.750 118.700 -0.081 0.000 2.319 161 N HA 0.569 5.309 4.740 0.001 0.000 0.305 161 N C -1.261 173.942 175.510 -0.512 0.000 1.103 161 N CA -0.467 52.375 53.050 -0.348 0.000 0.815 161 N CB 2.367 40.535 38.487 -0.532 0.000 1.288 161 N HN 0.319 nan 8.380 nan 0.000 0.493 162 S N 0.546 115.869 115.700 -0.629 0.000 2.541 162 S HA 0.560 5.030 4.470 0.001 0.000 0.280 162 S C -1.718 172.607 174.600 -0.458 0.000 1.112 162 S CA -0.635 57.347 58.200 -0.363 0.000 0.925 162 S CB 0.794 63.946 63.200 -0.081 0.000 1.067 162 S HN 0.450 nan 8.310 nan 0.000 0.479 163 W N 1.841 123.227 121.300 0.144 0.000 2.799 163 W HA 0.483 5.143 4.660 0.001 0.000 0.349 163 W C -0.066 176.532 176.519 0.131 0.000 1.100 163 W CA -0.728 56.715 57.345 0.164 0.000 1.174 163 W CB 1.567 31.125 29.460 0.164 0.000 1.427 163 W HN 0.727 nan 8.180 nan 0.000 0.547 164 T N -1.488 113.277 114.554 0.351 0.000 2.912 164 T HA 0.325 4.676 4.350 0.001 0.000 0.288 164 T C -0.189 174.644 174.700 0.222 0.000 1.030 164 T CA -0.692 61.533 62.100 0.209 0.000 1.020 164 T CB 2.259 71.189 68.868 0.104 0.000 1.056 164 T HN 0.145 nan 8.240 nan 0.000 0.480 165 D N 0.960 121.443 120.400 0.139 0.000 2.369 165 D HA 0.084 4.725 4.640 0.001 0.000 0.241 165 D C 0.458 176.750 176.300 -0.013 0.000 1.271 165 D CA -0.164 53.910 54.000 0.124 0.000 0.942 165 D CB 0.449 41.290 40.800 0.069 0.000 1.129 165 D HN 0.736 nan 8.370 nan 0.000 0.476 166 Q N 0.491 120.209 119.800 -0.136 0.000 2.361 166 Q HA -0.019 4.321 4.340 0.001 0.000 0.276 166 Q C -0.628 175.187 176.000 -0.309 0.000 1.022 166 Q CA -0.064 55.400 55.803 -0.567 0.000 0.898 166 Q CB 0.600 29.065 28.738 -0.454 0.000 1.246 166 Q HN 0.240 nan 8.270 nan 0.000 0.410 167 D N 0.311 120.509 120.400 -0.337 0.000 2.362 167 D HA 0.003 4.643 4.640 0.001 0.000 0.242 167 D C 0.542 176.750 176.300 -0.153 0.000 1.132 167 D CA 0.529 54.413 54.000 -0.193 0.000 0.907 167 D CB 0.909 41.602 40.800 -0.179 0.000 1.195 167 D HN 0.596 nan 8.370 nan 0.000 0.429 168 S N 1.328 116.968 115.700 -0.101 0.000 2.503 168 S HA -0.003 4.468 4.470 0.001 0.000 0.217 168 S C 1.501 176.060 174.600 -0.068 0.000 0.999 168 S CA 0.044 58.199 58.200 -0.075 0.000 0.914 168 S CB 0.185 63.355 63.200 -0.050 0.000 0.782 168 S HN 0.341 nan 8.310 nan 0.000 0.520 169 K N 2.768 123.124 120.400 -0.072 0.000 2.121 169 K HA 0.113 4.434 4.320 0.001 0.000 0.203 169 K C -0.163 176.393 176.600 -0.072 0.000 1.041 169 K CA 1.188 57.438 56.287 -0.061 0.000 0.969 169 K CB -0.245 32.223 32.500 -0.053 0.000 0.799 169 K HN 0.593 nan 8.250 nan 0.000 0.456 170 D N -1.579 118.768 120.400 -0.089 0.000 2.340 170 D HA 0.245 4.885 4.640 0.001 0.000 0.243 170 D C -0.629 175.584 176.300 -0.146 0.000 0.988 170 D CA -0.732 53.208 54.000 -0.100 0.000 0.959 170 D CB 1.616 42.366 40.800 -0.083 0.000 1.226 170 D HN -0.081 nan 8.370 nan 0.000 0.509 171 S N -0.554 115.038 115.700 -0.180 0.000 2.526 171 S HA 0.221 4.692 4.470 0.001 0.000 0.247 171 S C 0.446 174.865 174.600 -0.301 0.000 1.076 171 S CA -0.574 57.475 58.200 -0.252 0.000 1.105 171 S CB -0.887 62.155 63.200 -0.264 0.000 0.793 171 S HN 0.688 nan 8.310 nan 0.000 0.458 172 T N -0.658 113.746 114.554 -0.250 0.000 2.824 172 T HA 0.620 4.971 4.350 0.001 0.000 0.277 172 T C -0.446 173.942 174.700 -0.520 0.000 0.975 172 T CA -0.348 61.635 62.100 -0.195 0.000 0.966 172 T CB 0.514 69.331 68.868 -0.084 0.000 1.054 172 T HN 0.191 nan 8.240 nan 0.000 0.533 173 Y N -1.125 118.954 120.300 -0.368 0.000 2.630 173 Y HA 0.707 5.257 4.550 0.001 0.000 0.337 173 Y C 0.459 175.865 175.900 -0.823 0.000 1.051 173 Y CA -0.975 56.813 58.100 -0.520 0.000 1.121 173 Y CB 2.506 40.629 38.460 -0.562 0.000 1.299 173 Y HN 0.826 nan 8.280 nan 0.000 0.498 174 S N 1.319 116.875 115.700 -0.239 0.000 2.607 174 S HA 0.713 5.184 4.470 0.001 0.000 0.273 174 S C -1.597 173.214 174.600 0.352 0.000 1.148 174 S CA -0.887 57.340 58.200 0.045 0.000 0.833 174 S CB 2.132 65.360 63.200 0.047 0.000 1.130 174 S HN 0.619 nan 8.310 nan 0.000 0.470 175 M N 2.058 121.932 119.600 0.456 0.000 2.421 175 M HA 0.568 5.048 4.480 0.001 0.000 0.287 175 M C -1.677 174.734 176.300 0.184 0.000 1.183 175 M CA -0.307 55.129 55.300 0.227 0.000 0.916 175 M CB 2.039 34.783 32.600 0.240 0.000 1.701 175 M HN 0.600 nan 8.290 nan 0.000 0.470 176 S N 2.816 118.543 115.700 0.045 0.000 2.566 176 S HA 0.552 5.022 4.470 0.001 0.000 0.324 176 S C -1.154 173.429 174.600 -0.029 0.000 1.081 176 S CA -0.406 57.875 58.200 0.136 0.000 1.105 176 S CB 1.351 64.708 63.200 0.261 0.000 0.981 176 S HN 0.715 nan 8.310 nan 0.000 0.464 177 S N 3.434 119.157 115.700 0.038 0.000 2.489 177 S HA 0.729 5.200 4.470 0.001 0.000 0.291 177 S C -0.785 173.974 174.600 0.265 0.000 1.151 177 S CA -0.385 57.913 58.200 0.163 0.000 1.082 177 S CB 0.797 64.153 63.200 0.260 0.000 1.019 177 S HN 0.808 nan 8.310 nan 0.000 0.492 178 T N 4.866 119.506 114.554 0.143 0.000 2.906 178 T HA 0.360 4.711 4.350 0.001 0.000 0.302 178 T C -0.963 173.596 174.700 -0.235 0.000 1.002 178 T CA -0.499 61.578 62.100 -0.038 0.000 0.988 178 T CB 0.957 69.786 68.868 -0.064 0.000 0.972 178 T HN 0.471 nan 8.240 nan 0.000 0.447 179 L N 3.677 124.553 121.223 -0.577 0.000 2.257 179 L HA 0.623 4.964 4.340 0.001 0.000 0.290 179 L C -0.415 176.207 176.870 -0.413 0.000 1.044 179 L CA 0.295 54.735 54.840 -0.666 0.000 0.810 179 L CB 0.765 42.075 42.059 -1.249 0.000 1.193 179 L HN 0.611 nan 8.230 nan 0.000 0.425 180 T N 6.529 120.926 114.554 -0.262 0.000 2.779 180 T HA 0.657 5.007 4.350 0.001 0.000 0.280 180 T C -0.053 174.564 174.700 -0.139 0.000 0.987 180 T CA -0.320 61.665 62.100 -0.192 0.000 0.966 180 T CB 0.975 69.760 68.868 -0.138 0.000 0.933 180 T HN 0.481 nan 8.240 nan 0.000 0.442 181 L N 1.632 122.783 121.223 -0.119 0.000 2.216 181 L HA 0.727 5.067 4.340 0.001 0.000 0.260 181 L C 0.726 177.578 176.870 -0.030 0.000 1.036 181 L CA -1.328 53.482 54.840 -0.049 0.000 0.914 181 L CB 1.386 43.454 42.059 0.016 0.000 1.501 181 L HN 0.614 nan 8.230 nan 0.000 0.485 182 T N -3.559 111.005 114.554 0.016 0.000 2.928 182 T HA 0.227 4.577 4.350 0.001 0.000 0.284 182 T C 0.671 175.414 174.700 0.072 0.000 1.008 182 T CA -0.756 61.359 62.100 0.024 0.000 1.057 182 T CB 1.802 70.688 68.868 0.030 0.000 1.018 182 T HN 0.637 nan 8.240 nan 0.000 0.493 183 K N 0.968 121.402 120.400 0.056 0.000 2.059 183 K HA -0.243 4.077 4.320 0.001 0.000 0.212 183 K C 1.249 177.947 176.600 0.163 0.000 1.050 183 K CA 2.274 58.624 56.287 0.106 0.000 0.927 183 K CB -0.341 32.197 32.500 0.065 0.000 0.714 183 K HN 0.683 nan 8.250 nan 0.000 0.447 184 D N 0.318 120.784 120.400 0.111 0.000 2.097 184 D HA -0.194 4.446 4.640 0.001 0.000 0.195 184 D C 1.866 178.250 176.300 0.140 0.000 0.989 184 D CA 1.228 55.292 54.000 0.106 0.000 0.827 184 D CB -0.208 40.635 40.800 0.071 0.000 0.966 184 D HN 0.470 nan 8.370 nan 0.000 0.456 185 E N -0.392 119.896 120.200 0.147 0.000 2.110 185 E HA -0.218 4.133 4.350 0.001 0.000 0.193 185 E C 2.021 178.778 176.600 0.262 0.000 0.988 185 E CA 0.551 57.057 56.400 0.178 0.000 0.804 185 E CB -0.150 29.611 29.700 0.102 0.000 0.745 185 E HN 0.274 nan 8.360 nan 0.000 0.458 186 Y N 1.388 121.769 120.300 0.134 0.000 2.352 186 Y HA -0.099 4.451 4.550 0.001 0.000 0.292 186 Y C 1.255 177.309 175.900 0.256 0.000 1.136 186 Y CA 1.655 59.866 58.100 0.185 0.000 1.227 186 Y CB 0.207 38.690 38.460 0.037 0.000 0.991 186 Y HN 0.071 nan 8.280 nan 0.000 0.545 187 E N -0.617 119.640 120.200 0.094 0.000 2.479 187 E HA 0.042 4.392 4.350 0.001 0.000 0.193 187 E C 1.586 178.193 176.600 0.011 0.000 1.049 187 E CA -0.043 56.357 56.400 -0.001 0.000 0.870 187 E CB 0.125 29.864 29.700 0.066 0.000 0.944 187 E HN 0.432 nan 8.360 nan 0.000 0.492 188 R N 0.269 120.831 120.500 0.104 0.000 2.310 188 R HA 0.108 4.449 4.340 0.001 0.000 0.202 188 R C -0.184 175.865 176.300 -0.418 0.000 0.933 188 R CA 0.352 56.416 56.100 -0.060 0.000 1.054 188 R CB 0.170 30.470 30.300 -0.000 0.000 0.985 188 R HN 0.162 nan 8.270 nan 0.000 0.489 189 H N -2.621 116.388 119.070 -0.101 0.000 2.949 189 H HA 0.248 4.804 4.556 0.001 0.000 0.356 189 H C 0.061 175.258 175.328 -0.219 0.000 1.212 189 H CA -0.894 55.047 56.048 -0.179 0.000 1.136 189 H CB 1.210 30.820 29.762 -0.252 0.000 1.869 189 H HN -0.204 nan 8.280 nan 0.000 0.556 190 N N -0.118 118.486 118.700 -0.160 0.000 2.684 190 N HA -0.014 4.726 4.740 0.001 0.000 0.220 190 N C -0.285 175.117 175.510 -0.180 0.000 1.037 190 N CA 0.463 53.438 53.050 -0.125 0.000 0.975 190 N CB 0.534 38.975 38.487 -0.076 0.000 1.426 190 N HN 0.491 nan 8.380 nan 0.000 0.450 191 S N 0.306 115.836 115.700 -0.283 0.000 2.438 191 S HA 0.393 4.864 4.470 0.001 0.000 0.293 191 S C -1.166 173.124 174.600 -0.517 0.000 1.141 191 S CA -0.652 57.375 58.200 -0.288 0.000 1.080 191 S CB 0.476 63.578 63.200 -0.164 0.000 0.978 191 S HN 0.195 nan 8.310 nan 0.000 0.479 192 Y N 1.595 121.621 120.300 -0.456 0.000 2.335 192 Y HA 0.497 5.047 4.550 0.001 0.000 0.338 192 Y C 0.680 176.444 175.900 -0.226 0.000 0.977 192 Y CA -0.552 57.338 58.100 -0.350 0.000 1.114 192 Y CB 2.101 40.248 38.460 -0.522 0.000 1.182 192 Y HN 0.659 nan 8.280 nan 0.000 0.463 193 T N 2.574 117.187 114.554 0.098 0.000 2.863 193 T HA 0.357 4.708 4.350 0.001 0.000 0.285 193 T C -1.282 173.409 174.700 -0.015 0.000 1.009 193 T CA -0.597 61.524 62.100 0.035 0.000 0.989 193 T CB 1.248 70.098 68.868 -0.030 0.000 1.004 193 T HN 0.729 nan 8.240 nan 0.000 0.455 194 c N 4.028 122.478 118.600 -0.250 0.000 2.321 194 c HA 0.536 5.106 4.570 0.001 0.000 0.323 194 c C -0.274 173.590 174.090 -0.377 0.000 1.191 194 c CA -0.501 55.428 56.329 -0.666 0.000 1.455 194 c CB -0.959 41.049 42.510 -0.836 0.000 2.083 194 c HN 0.926 nan 8.230 nan 0.000 0.442 195 E N 3.408 123.408 120.200 -0.332 0.000 2.179 195 E HA 0.657 5.007 4.350 0.001 0.000 0.275 195 E C -0.519 175.959 176.600 -0.202 0.000 0.945 195 E CA -0.328 55.952 56.400 -0.201 0.000 0.792 195 E CB 1.947 31.567 29.700 -0.132 0.000 1.125 195 E HN 0.813 nan 8.360 nan 0.000 0.397 196 A N 1.932 124.664 122.820 -0.147 0.000 2.330 196 A HA 0.497 4.817 4.320 0.001 0.000 0.313 196 A C -0.344 177.191 177.584 -0.082 0.000 1.124 196 A CA -0.748 51.211 52.037 -0.130 0.000 0.774 196 A CB 1.126 20.044 19.000 -0.137 0.000 1.198 196 A HN 0.551 nan 8.150 nan 0.000 0.465 197 T N 0.300 114.814 114.554 -0.067 0.000 2.772 197 T HA 0.613 4.964 4.350 0.001 0.000 0.288 197 T C -0.732 173.961 174.700 -0.013 0.000 0.994 197 T CA -0.431 61.646 62.100 -0.037 0.000 0.951 197 T CB 0.584 69.426 68.868 -0.044 0.000 0.933 197 T HN 0.750 nan 8.240 nan 0.000 0.447 198 H N 3.092 122.098 119.070 -0.105 0.000 2.865 198 H HA 0.292 4.848 4.556 0.001 0.000 0.362 198 H C 0.858 176.148 175.328 -0.063 0.000 1.114 198 H CA -0.626 55.355 56.048 -0.111 0.000 1.208 198 H CB 2.429 32.098 29.762 -0.156 0.000 1.727 198 H HN 0.852 nan 8.280 nan 0.000 0.534 199 K N 2.150 122.392 120.400 -0.264 0.000 2.242 199 K HA -0.195 4.126 4.320 0.001 0.000 0.206 199 K C 1.276 177.928 176.600 0.087 0.000 1.045 199 K CA 2.243 58.468 56.287 -0.104 0.000 0.930 199 K CB -0.130 32.257 32.500 -0.188 0.000 0.726 199 K HN 0.401 nan 8.250 nan 0.000 0.462 200 T N -0.637 114.150 114.554 0.388 0.000 2.896 200 T HA -0.119 4.231 4.350 0.001 0.000 0.270 200 T C 0.121 174.901 174.700 0.133 0.000 1.104 200 T CA 1.318 63.598 62.100 0.300 0.000 1.115 200 T CB -0.244 68.786 68.868 0.270 0.000 0.843 200 T HN 0.431 nan 8.240 nan 0.000 0.523 201 S N -1.891 113.870 115.700 0.101 0.000 2.580 201 S HA 0.325 4.795 4.470 0.001 0.000 0.281 201 S C 0.952 175.569 174.600 0.028 0.000 1.129 201 S CA 0.055 58.284 58.200 0.049 0.000 0.862 201 S CB 0.874 64.096 63.200 0.036 0.000 1.090 201 S HN 0.302 nan 8.310 nan 0.000 0.451 202 T N 0.660 115.222 114.554 0.013 0.000 2.904 202 T HA 0.126 4.476 4.350 0.001 0.000 0.267 202 T C 0.740 175.438 174.700 -0.003 0.000 1.059 202 T CA 0.831 62.932 62.100 0.001 0.000 1.137 202 T CB -0.266 68.601 68.868 -0.001 0.000 0.879 202 T HN 0.416 nan 8.240 nan 0.000 0.467 203 S N 3.811 119.511 115.700 -0.001 0.000 2.439 203 S HA 0.430 4.900 4.470 0.001 0.000 0.282 203 S C -2.380 172.213 174.600 -0.011 0.000 1.170 203 S CA -1.165 57.030 58.200 -0.007 0.000 1.054 203 S CB 0.833 64.029 63.200 -0.006 0.000 0.956 203 S HN 0.368 nan 8.310 nan 0.000 0.490 204 P HA 0.109 nan 4.420 nan 0.000 0.267 204 P C -0.488 176.790 177.300 -0.036 0.000 1.200 204 P CA -0.082 62.998 63.100 -0.032 0.000 0.772 204 P CB 0.208 31.882 31.700 -0.043 0.000 0.855 205 I N 1.592 122.135 120.570 -0.045 0.000 2.352 205 I HA 0.244 4.414 4.170 0.001 0.000 0.290 205 I C 0.103 176.182 176.117 -0.064 0.000 1.036 205 I CA -0.861 60.412 61.300 -0.045 0.000 1.336 205 I CB 0.694 38.667 38.000 -0.045 0.000 1.407 205 I HN -0.059 nan 8.210 nan 0.000 0.497 206 V N 6.302 126.184 119.914 -0.054 0.000 2.513 206 V HA 0.550 4.670 4.120 0.001 0.000 0.299 206 V C 0.048 176.110 176.094 -0.053 0.000 1.035 206 V CA -0.751 61.510 62.300 -0.065 0.000 0.889 206 V CB 1.654 33.445 31.823 -0.053 0.000 0.988 206 V HN 0.612 nan 8.190 nan 0.000 0.440 207 K N 2.867 123.226 120.400 -0.067 0.000 2.468 207 K HA 0.828 5.149 4.320 0.001 0.000 0.252 207 K C -0.619 175.969 176.600 -0.020 0.000 0.932 207 K CA -0.345 55.918 56.287 -0.039 0.000 0.794 207 K CB 2.423 34.892 32.500 -0.053 0.000 1.241 207 K HN 1.027 nan 8.250 nan 0.000 0.428 208 S N 0.758 116.477 115.700 0.033 0.000 2.655 208 S HA 0.801 5.272 4.470 0.001 0.000 0.266 208 S C -1.378 173.319 174.600 0.162 0.000 1.149 208 S CA -0.966 57.260 58.200 0.043 0.000 0.818 208 S CB 1.160 64.337 63.200 -0.037 0.000 1.130 208 S HN 0.514 nan 8.310 nan 0.000 0.476 209 F N -0.803 119.216 119.950 0.116 0.000 2.668 209 F HA 0.757 5.284 4.527 0.001 0.000 0.309 209 F C -1.527 174.359 175.800 0.143 0.000 1.117 209 F CA -1.011 57.052 58.000 0.105 0.000 0.951 209 F CB 0.963 40.023 39.000 0.100 0.000 1.323 209 F HN 0.575 nan 8.300 nan 0.000 0.451 210 N N 1.984 120.903 118.700 0.365 0.000 2.399 210 N HA 0.389 5.129 4.740 0.001 0.000 0.295 210 N C 0.348 176.078 175.510 0.367 0.000 1.048 210 N CA -0.684 52.510 53.050 0.240 0.000 0.886 210 N CB 2.587 41.147 38.487 0.121 0.000 1.185 210 N HN 0.718 nan 8.380 nan 0.000 0.487 211 R N 1.188 121.881 120.500 0.321 0.000 2.062 211 R HA -0.117 4.223 4.340 0.001 0.000 0.231 211 R C 1.546 177.934 176.300 0.146 0.000 1.136 211 R CA 1.386 57.647 56.100 0.268 0.000 0.948 211 R CB -0.133 30.264 30.300 0.162 0.000 0.845 211 R HN 0.612 nan 8.270 nan 0.000 0.430 212 N N 0.892 119.648 118.700 0.093 0.000 2.334 212 N HA -0.236 4.505 4.740 0.001 0.000 0.187 212 N C 1.142 176.690 175.510 0.064 0.000 1.016 212 N CA 1.533 54.618 53.050 0.058 0.000 0.879 212 N CB -0.266 38.240 38.487 0.032 0.000 0.965 212 N HN 0.351 nan 8.380 nan 0.000 0.438 213 E N -1.025 119.228 120.200 0.090 0.000 2.447 213 E HA 0.157 4.507 4.350 0.001 0.000 0.195 213 E C -0.005 176.640 176.600 0.076 0.000 1.028 213 E CA -0.242 56.205 56.400 0.079 0.000 0.876 213 E CB 0.307 30.061 29.700 0.090 0.000 0.885 213 E HN 0.297 nan 8.360 nan 0.000 0.500 214 C N 0.000 119.353 119.300 0.088 0.000 2.653 214 C HA 0.000 4.460 4.460 0.001 0.000 0.325 214 C CA 0.000 59.052 59.018 0.056 0.000 1.963 214 C CB 0.000 27.771 27.740 0.051 0.000 2.134 214 C HN 0.000 nan 8.230 nan 0.000 0.568