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 2a6d_1_L 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 0.000 176.295 176.300 -0.008 0.000 2.045 1 D CA 0.000 53.993 54.000 -0.011 0.000 0.868 1 D CB 0.000 40.788 40.800 -0.020 0.000 0.688 2 I N 1.733 122.295 120.570 -0.013 0.000 2.337 2 I HA 0.194 4.364 4.170 0.000 0.000 0.285 2 I C 0.531 176.645 176.117 -0.005 0.000 1.041 2 I CA -0.293 61.004 61.300 -0.007 0.000 1.199 2 I CB 1.167 39.162 38.000 -0.008 0.000 1.370 2 I HN 0.096 nan 8.210 nan 0.000 0.470 3 Q N 5.423 125.226 119.800 0.005 0.000 2.474 3 Q HA 0.270 4.610 4.340 0.000 0.000 0.256 3 Q C -0.665 175.346 176.000 0.020 0.000 1.048 3 Q CA 0.201 56.012 55.803 0.013 0.000 0.922 3 Q CB 0.868 29.617 28.738 0.018 0.000 1.288 3 Q HN 0.466 nan 8.270 nan 0.000 0.484 4 M N 2.310 121.930 119.600 0.033 0.000 2.106 4 M HA 0.270 4.750 4.480 0.000 0.000 0.288 4 M C -1.302 175.043 176.300 0.074 0.000 0.941 4 M CA -0.296 55.033 55.300 0.049 0.000 0.934 4 M CB 1.654 34.279 32.600 0.043 0.000 1.551 4 M HN 0.461 nan 8.290 nan 0.000 0.437 5 T N 3.375 117.974 114.554 0.075 0.000 2.786 5 T HA 0.459 4.809 4.350 0.000 0.000 0.283 5 T C -0.198 174.566 174.700 0.107 0.000 0.992 5 T CA -0.506 61.645 62.100 0.084 0.000 0.954 5 T CB 1.395 70.299 68.868 0.060 0.000 0.934 5 T HN 0.483 nan 8.240 nan 0.000 0.440 6 Q N 2.525 122.402 119.800 0.128 0.000 2.466 6 Q HA 0.403 4.744 4.340 0.000 0.000 0.242 6 Q C 0.349 176.415 176.000 0.110 0.000 1.046 6 Q CA -0.502 55.392 55.803 0.151 0.000 0.841 6 Q CB 0.953 29.811 28.738 0.199 0.000 1.193 6 Q HN 0.894 nan 8.270 nan 0.000 0.508 7 T N 1.994 116.602 114.554 0.089 0.000 3.121 7 T HA 0.270 4.620 4.350 0.000 0.000 0.256 7 T C 0.043 174.779 174.700 0.060 0.000 0.942 7 T CA 0.445 62.582 62.100 0.062 0.000 1.158 7 T CB -0.234 68.662 68.868 0.047 0.000 0.963 7 T HN 0.439 nan 8.240 nan 0.000 0.660 8 T N 1.245 115.834 114.554 0.058 0.000 3.284 8 T HA 0.046 4.396 4.350 0.000 0.000 0.428 8 T C 1.021 175.755 174.700 0.057 0.000 1.169 8 T CA -0.176 61.954 62.100 0.050 0.000 1.026 8 T CB -0.621 68.277 68.868 0.050 0.000 1.441 8 T HN 0.522 nan 8.240 nan 0.000 0.424 9 S N 1.131 116.856 115.700 0.042 0.000 2.404 9 S HA 0.315 4.785 4.470 0.000 0.000 0.223 9 S C 1.024 175.647 174.600 0.038 0.000 1.040 9 S CA 0.183 58.407 58.200 0.040 0.000 0.957 9 S CB 0.333 63.547 63.200 0.023 0.000 0.826 9 S HN 0.779 nan 8.310 nan 0.000 0.491 10 S N 0.711 116.435 115.700 0.039 0.000 2.532 10 S HA 0.688 5.158 4.470 0.000 0.000 0.299 10 S C -1.508 173.128 174.600 0.060 0.000 1.105 10 S CA -0.718 57.515 58.200 0.055 0.000 1.018 10 S CB 1.222 64.457 63.200 0.059 0.000 1.021 10 S HN 0.234 nan 8.310 nan 0.000 0.483 11 L N 4.386 125.652 121.223 0.072 0.000 2.356 11 L HA 0.678 5.018 4.340 0.000 0.000 0.277 11 L C -0.393 176.526 176.870 0.082 0.000 0.996 11 L CA 0.083 54.962 54.840 0.066 0.000 0.822 11 L CB 1.877 43.967 42.059 0.052 0.000 1.256 11 L HN 0.653 nan 8.230 nan 0.000 0.413 12 S N 3.249 119.001 115.700 0.087 0.000 2.585 12 S HA 0.983 5.454 4.470 0.000 0.000 0.277 12 S C -0.345 174.295 174.600 0.068 0.000 1.241 12 S CA -0.065 58.199 58.200 0.108 0.000 1.041 12 S CB 1.533 64.823 63.200 0.151 0.000 0.987 12 S HN 1.009 nan 8.310 nan 0.000 0.512 13 A N 1.547 124.402 122.820 0.058 0.000 2.544 13 A HA 0.712 5.033 4.320 0.000 0.000 0.291 13 A C -1.053 176.542 177.584 0.018 0.000 1.055 13 A CA -0.903 51.151 52.037 0.028 0.000 0.651 13 A CB 0.627 19.630 19.000 0.005 0.000 1.296 13 A HN 0.670 nan 8.150 nan 0.000 0.431 14 S N 0.037 115.740 115.700 0.004 0.000 2.578 14 S HA 0.705 5.175 4.470 0.000 0.000 0.301 14 S C -0.242 174.349 174.600 -0.015 0.000 1.091 14 S CA -0.750 57.448 58.200 -0.005 0.000 1.032 14 S CB 1.089 64.288 63.200 -0.002 0.000 1.064 14 S HN 0.655 nan 8.310 nan 0.000 0.508 15 L N 1.884 123.097 121.223 -0.017 0.000 2.453 15 L HA 0.457 4.797 4.340 0.000 0.000 0.272 15 L C 1.461 178.317 176.870 -0.024 0.000 1.182 15 L CA 0.418 55.245 54.840 -0.021 0.000 0.858 15 L CB -0.343 41.706 42.059 -0.017 0.000 1.120 15 L HN 1.135 nan 8.230 nan 0.000 0.474 16 G N 1.385 110.165 108.800 -0.033 0.000 2.218 16 G HA2 -0.201 3.760 3.960 0.000 0.000 0.216 16 G HA3 -0.201 3.760 3.960 0.000 0.000 0.216 16 G C -0.035 174.840 174.900 -0.041 0.000 0.994 16 G CA -0.382 44.697 45.100 -0.034 0.000 0.637 16 G HN 0.601 nan 8.290 nan 0.000 0.505 17 D N 0.041 120.415 120.400 -0.044 0.000 2.329 17 D HA 0.505 5.145 4.640 0.000 0.000 0.246 17 D C 0.680 176.935 176.300 -0.074 0.000 1.111 17 D CA -0.305 53.666 54.000 -0.049 0.000 0.941 17 D CB 0.738 41.516 40.800 -0.038 0.000 1.169 17 D HN 0.322 nan 8.370 nan 0.000 0.441 18 R N 1.280 121.736 120.500 -0.074 0.000 2.205 18 R HA 0.362 4.702 4.340 0.000 0.000 0.342 18 R C -1.310 174.928 176.300 -0.103 0.000 1.058 18 R CA -0.454 55.588 56.100 -0.097 0.000 0.904 18 R CB 0.182 30.435 30.300 -0.078 0.000 1.089 18 R HN 0.143 nan 8.270 nan 0.000 0.471 19 V N 4.223 124.051 119.914 -0.143 0.000 2.427 19 V HA 0.320 4.440 4.120 0.000 0.000 0.286 19 V C -0.126 175.860 176.094 -0.181 0.000 1.034 19 V CA -0.323 61.891 62.300 -0.143 0.000 0.893 19 V CB 1.915 33.648 31.823 -0.149 0.000 0.982 19 V HN 0.778 nan 8.190 nan 0.000 0.452 20 T N 6.480 120.952 114.554 -0.137 0.000 2.847 20 T HA 0.649 4.999 4.350 0.000 0.000 0.291 20 T C -0.349 174.280 174.700 -0.119 0.000 0.998 20 T CA -0.166 61.846 62.100 -0.147 0.000 0.967 20 T CB 0.901 69.712 68.868 -0.094 0.000 0.954 20 T HN 0.359 nan 8.240 nan 0.000 0.441 21 I N 1.660 122.122 120.570 -0.179 0.000 2.577 21 I HA 0.609 4.779 4.170 0.000 0.000 0.305 21 I C 0.418 176.523 176.117 -0.020 0.000 0.986 21 I CA -0.620 60.625 61.300 -0.092 0.000 1.189 21 I CB 1.841 39.760 38.000 -0.135 0.000 1.355 21 I HN 0.481 nan 8.210 nan 0.000 0.476 22 S N 2.167 117.940 115.700 0.122 0.000 2.634 22 S HA 0.654 5.124 4.470 0.000 0.000 0.296 22 S C -1.396 173.409 174.600 0.342 0.000 1.104 22 S CA -0.589 57.741 58.200 0.218 0.000 0.920 22 S CB 2.164 65.439 63.200 0.124 0.000 1.111 22 S HN 0.764 nan 8.310 nan 0.000 0.493 23 c N 2.515 121.325 118.600 0.350 0.000 2.752 23 c HA 0.699 5.269 4.570 0.000 0.000 0.360 23 c C -1.009 173.180 174.090 0.166 0.000 1.081 23 c CA -0.552 55.942 56.329 0.275 0.000 1.272 23 c CB 0.669 43.348 42.510 0.282 0.000 1.754 23 c HN 1.017 nan 8.230 nan 0.000 0.483 24 R N 4.518 125.079 120.500 0.103 0.000 2.494 24 R HA 0.761 5.102 4.340 0.000 0.000 0.305 24 R C -0.514 175.809 176.300 0.040 0.000 0.959 24 R CA -0.132 55.994 56.100 0.043 0.000 0.864 24 R CB 1.732 32.045 30.300 0.022 0.000 1.159 24 R HN 0.954 nan 8.270 nan 0.000 0.446 25 A N 2.353 125.184 122.820 0.018 0.000 2.301 25 A HA 0.228 4.548 4.320 0.000 0.000 0.298 25 A C 1.123 178.712 177.584 0.009 0.000 1.185 25 A CA -0.234 51.822 52.037 0.031 0.000 0.830 25 A CB 1.086 20.128 19.000 0.069 0.000 1.112 25 A HN 0.981 nan 8.150 nan 0.000 0.508 26 S N 1.628 117.336 115.700 0.014 0.000 2.440 26 S HA -0.125 4.345 4.470 0.000 0.000 0.238 26 S C 0.692 175.295 174.600 0.005 0.000 1.010 26 S CA 1.485 59.690 58.200 0.008 0.000 0.972 26 S CB -0.520 62.686 63.200 0.009 0.000 0.774 26 S HN 0.903 nan 8.310 nan 0.000 0.501 27 Q N -0.603 119.203 119.800 0.011 0.000 2.893 27 Q HA 0.520 4.860 4.340 0.000 0.000 0.331 27 Q C -2.089 173.925 176.000 0.024 0.000 0.893 27 Q CA -1.147 54.663 55.803 0.012 0.000 0.783 27 Q CB 0.037 28.784 28.738 0.016 0.000 1.440 27 Q HN -0.046 nan 8.270 nan 0.000 0.508 28 D N 1.007 121.425 120.400 0.030 0.000 2.344 28 D HA 0.183 4.823 4.640 0.000 0.000 0.253 28 D C 0.432 176.791 176.300 0.099 0.000 1.255 28 D CA -0.091 53.939 54.000 0.051 0.000 0.894 28 D CB 0.642 41.465 40.800 0.039 0.000 1.067 28 D HN 0.387 nan 8.370 nan 0.000 0.492 29 I N 0.727 121.391 120.570 0.157 0.000 3.428 29 I HA -0.085 4.086 4.170 0.000 0.000 0.286 29 I C 0.679 176.919 176.117 0.206 0.000 1.287 29 I CA 0.264 61.681 61.300 0.195 0.000 1.396 29 I CB -1.055 37.086 38.000 0.235 0.000 1.062 29 I HN 0.250 nan 8.210 nan 0.000 0.471 30 S N 2.386 118.169 115.700 0.138 0.000 3.549 30 S HA -0.263 4.207 4.470 0.000 0.000 0.366 30 S C 0.533 174.976 174.600 -0.262 0.000 1.012 30 S CA 0.904 59.125 58.200 0.035 0.000 1.141 30 S CB -1.541 61.736 63.200 0.129 0.000 0.910 30 S HN 0.700 nan 8.310 nan 0.000 0.471 31 N N -1.831 116.721 118.700 -0.248 0.000 2.776 31 N HA -0.199 4.542 4.740 0.000 0.000 0.250 31 N C -0.662 174.272 175.510 -0.958 0.000 1.112 31 N CA 1.263 53.928 53.050 -0.641 0.000 0.733 31 N CB -1.682 36.366 38.487 -0.733 0.000 1.097 31 N HN 0.763 nan 8.380 nan 0.000 0.558 32 Y N -0.128 119.962 120.300 -0.349 0.000 2.793 32 Y HA 0.442 4.992 4.550 0.000 0.000 0.374 32 Y C 0.167 175.904 175.900 -0.273 0.000 1.135 32 Y CA -0.837 57.123 58.100 -0.232 0.000 1.451 32 Y CB 0.441 38.861 38.460 -0.068 0.000 1.541 32 Y HN 0.137 nan 8.280 nan 0.000 0.546 33 L N 1.672 122.681 121.223 -0.357 0.000 2.342 33 L HA 0.607 4.947 4.340 0.000 0.000 0.271 33 L C -1.070 175.635 176.870 -0.275 0.000 1.008 33 L CA -0.591 54.010 54.840 -0.399 0.000 0.818 33 L CB 1.417 43.018 42.059 -0.762 0.000 1.296 33 L HN 0.210 nan 8.230 nan 0.000 0.427 34 N N 2.688 121.251 118.700 -0.227 0.000 2.321 34 N HA 0.425 5.165 4.740 0.000 0.000 0.290 34 N C -1.932 173.466 175.510 -0.187 0.000 1.212 34 N CA -0.248 52.752 53.050 -0.082 0.000 0.767 34 N CB 1.781 40.345 38.487 0.127 0.000 1.494 34 N HN 0.540 nan 8.380 nan 0.000 0.479 35 W N 0.898 122.204 121.300 0.009 0.000 2.656 35 W HA 0.460 5.120 4.660 0.000 0.000 0.327 35 W C -0.807 175.663 176.519 -0.083 0.000 1.041 35 W CA -0.544 56.864 57.345 0.105 0.000 1.229 35 W CB 1.005 30.513 29.460 0.080 0.000 1.397 35 W HN 0.368 nan 8.180 nan 0.000 0.479 36 Y N 1.570 122.190 120.300 0.532 0.000 2.468 36 Y HA 0.395 4.945 4.550 0.000 0.000 0.342 36 Y C -0.000 176.138 175.900 0.397 0.000 1.021 36 Y CA -1.347 56.987 58.100 0.391 0.000 1.079 36 Y CB 2.036 40.698 38.460 0.336 0.000 1.226 36 Y HN 0.263 nan 8.280 nan 0.000 0.460 37 Q N 2.986 123.002 119.800 0.360 0.000 2.330 37 Q HA 0.326 4.667 4.340 0.000 0.000 0.269 37 Q C -1.574 174.471 176.000 0.075 0.000 1.022 37 Q CA -0.857 55.034 55.803 0.147 0.000 0.796 37 Q CB 1.921 30.753 28.738 0.157 0.000 1.271 37 Q HN 0.849 nan 8.270 nan 0.000 0.450 38 Q N 4.041 123.823 119.800 -0.031 0.000 2.341 38 Q HA 0.359 4.699 4.340 0.000 0.000 0.268 38 Q C -1.300 174.660 176.000 -0.066 0.000 1.013 38 Q CA -0.494 55.329 55.803 0.034 0.000 0.798 38 Q CB 1.373 30.232 28.738 0.201 0.000 1.253 38 Q HN 0.455 nan 8.270 nan 0.000 0.457 39 K N 4.331 124.710 120.400 -0.035 0.000 2.144 39 K HA 0.210 4.530 4.320 0.000 0.000 0.270 39 K C -1.873 174.714 176.600 -0.021 0.000 1.005 39 K CA -1.907 54.355 56.287 -0.042 0.000 0.932 39 K CB 1.004 33.492 32.500 -0.020 0.000 1.021 39 K HN 0.423 nan 8.250 nan 0.000 0.462 40 P HA -0.279 nan 4.420 nan 0.000 0.220 40 P C 0.436 177.735 177.300 -0.001 0.000 1.155 40 P CA 1.596 64.689 63.100 -0.011 0.000 0.880 40 P CB 0.036 31.726 31.700 -0.016 0.000 0.790 41 D N -1.642 118.756 120.400 -0.003 0.000 2.379 41 D HA -0.038 4.602 4.640 0.000 0.000 0.243 41 D C 1.451 177.753 176.300 0.003 0.000 1.088 41 D CA 1.030 55.030 54.000 -0.000 0.000 0.925 41 D CB -1.102 39.697 40.800 -0.002 0.000 0.888 41 D HN 0.330 nan 8.370 nan 0.000 0.529 42 G N 0.312 109.117 108.800 0.008 0.000 2.304 42 G HA2 -0.334 3.627 3.960 0.000 0.000 0.252 42 G HA3 -0.334 3.627 3.960 0.000 0.000 0.252 42 G C 0.603 175.509 174.900 0.011 0.000 1.014 42 G CA 0.740 45.846 45.100 0.010 0.000 0.619 42 G HN 0.875 nan 8.290 nan 0.000 0.525 43 T N -0.536 114.024 114.554 0.010 0.000 2.930 43 T HA 0.533 4.883 4.350 0.000 0.000 0.306 43 T C 0.172 174.890 174.700 0.030 0.000 1.045 43 T CA 0.208 62.316 62.100 0.014 0.000 1.134 43 T CB 1.934 70.809 68.868 0.012 0.000 0.961 43 T HN 0.991 nan 8.240 nan 0.000 0.545 44 V N 3.976 123.916 119.914 0.043 0.000 2.628 44 V HA 0.608 4.728 4.120 0.000 0.000 0.306 44 V C 0.222 176.378 176.094 0.104 0.000 1.045 44 V CA -0.968 61.386 62.300 0.089 0.000 0.905 44 V CB 1.854 33.732 31.823 0.091 0.000 0.997 44 V HN 0.952 nan 8.190 nan 0.000 0.436 45 K N 2.788 123.263 120.400 0.125 0.000 2.378 45 K HA 0.621 4.941 4.320 0.000 0.000 0.244 45 K C -1.607 175.040 176.600 0.079 0.000 1.039 45 K CA -0.964 55.370 56.287 0.079 0.000 0.863 45 K CB 2.638 35.148 32.500 0.015 0.000 1.326 45 K HN 0.386 nan 8.250 nan 0.000 0.460 46 L N 3.575 124.782 121.223 -0.028 0.000 2.298 46 L HA 0.281 4.621 4.340 0.000 0.000 0.284 46 L C 0.059 176.843 176.870 -0.145 0.000 1.013 46 L CA -0.151 54.583 54.840 -0.176 0.000 0.824 46 L CB 0.810 42.762 42.059 -0.179 0.000 1.221 46 L HN 0.724 nan 8.230 nan 0.000 0.418 47 L N 5.336 126.473 121.223 -0.144 0.000 2.262 47 L HA 0.304 4.644 4.340 0.000 0.000 0.197 47 L C 0.470 177.255 176.870 -0.142 0.000 1.073 47 L CA 0.749 55.472 54.840 -0.195 0.000 0.800 47 L CB 0.375 42.314 42.059 -0.200 0.000 0.987 47 L HN 0.505 nan 8.230 nan 0.000 0.470 48 I N -1.568 119.006 120.570 0.007 0.000 2.865 48 I HA 0.294 4.464 4.170 0.000 0.000 0.302 48 I C -1.372 174.881 176.117 0.226 0.000 1.140 48 I CA -0.932 60.436 61.300 0.112 0.000 1.021 48 I CB 2.651 40.730 38.000 0.131 0.000 1.233 48 I HN -0.060 nan 8.210 nan 0.000 0.427 49 Y N 2.844 123.173 120.300 0.048 0.000 2.644 49 Y HA 0.581 5.131 4.550 0.000 0.000 0.338 49 Y C -0.749 175.234 175.900 0.138 0.000 1.119 49 Y CA -2.340 55.795 58.100 0.058 0.000 1.060 49 Y CB 0.255 38.750 38.460 0.057 0.000 1.294 49 Y HN 0.557 nan 8.280 nan 0.000 0.472 50 Y N 1.674 121.961 120.300 -0.022 0.000 2.789 50 Y HA -0.178 4.372 4.550 0.000 0.000 0.100 50 Y C 0.985 176.755 175.900 -0.216 0.000 1.859 50 Y CA 1.776 59.800 58.100 -0.127 0.000 1.160 50 Y CB -1.141 37.212 38.460 -0.179 0.000 1.799 50 Y HN 1.501 nan 8.280 nan 0.000 0.304 51 T N 3.536 117.681 114.554 -0.682 0.000 3.830 51 T HA -0.248 4.102 4.350 0.000 0.000 0.351 51 T C 0.412 174.922 174.700 -0.318 0.000 0.758 51 T CA 1.910 63.597 62.100 -0.689 0.000 1.857 51 T CB -1.471 66.925 68.868 -0.786 0.000 1.864 51 T HN 2.144 nan 8.240 nan 0.000 0.772 52 S N -0.694 114.921 115.700 -0.141 0.000 3.756 52 S HA -0.138 4.333 4.470 0.000 0.000 0.640 52 S C 0.569 175.174 174.600 0.008 0.000 2.059 52 S CA 0.784 59.033 58.200 0.081 0.000 2.224 52 S CB -0.655 62.665 63.200 0.200 0.000 0.327 52 S HN 1.133 nan 8.310 nan 0.000 1.789 53 R N -0.886 119.656 120.500 0.071 0.000 1.337 53 R HA -0.213 4.128 4.340 0.000 0.000 0.059 53 R C -0.338 176.011 176.300 0.082 0.000 0.946 53 R CA 1.942 58.083 56.100 0.068 0.000 1.968 53 R CB -1.769 28.552 30.300 0.034 0.000 0.304 53 R HN 0.721 nan 8.270 nan 0.000 0.721 54 L N 2.593 123.765 121.223 -0.085 0.000 2.410 54 L HA 0.219 4.559 4.340 0.000 0.000 0.273 54 L C 1.252 178.162 176.870 0.067 0.000 1.152 54 L CA -0.069 54.633 54.840 -0.230 0.000 0.855 54 L CB 0.659 42.014 42.059 -1.174 0.000 1.129 54 L HN 0.271 nan 8.230 nan 0.000 0.463 55 H N 0.544 119.663 119.070 0.083 0.000 3.109 55 H HA 0.424 4.981 4.556 0.000 0.000 0.190 55 H C 0.509 175.987 175.328 0.250 0.000 1.535 55 H CA -0.150 55.992 56.048 0.157 0.000 1.670 55 H CB 0.980 30.799 29.762 0.095 0.000 1.373 55 H HN 0.621 nan 8.280 nan 0.000 0.920 56 S N -3.330 112.523 115.700 0.255 0.000 1.913 56 S HA 0.239 4.709 4.470 0.000 0.000 0.231 56 S C 1.018 175.666 174.600 0.079 0.000 0.854 56 S CA 0.186 58.462 58.200 0.127 0.000 1.513 56 S CB 1.158 64.376 63.200 0.030 0.000 1.020 56 S HN 0.879 nan 8.310 nan 0.000 0.455 57 G N 1.352 110.205 108.800 0.088 0.000 3.987 57 G HA2 0.080 4.040 3.960 0.000 0.000 0.220 57 G HA3 0.080 4.040 3.960 0.000 0.000 0.220 57 G C -0.086 174.849 174.900 0.058 0.000 0.871 57 G CA 0.133 45.269 45.100 0.061 0.000 0.881 57 G HN 0.867 nan 8.290 nan 0.000 0.674 58 V N 1.855 121.798 119.914 0.049 0.000 2.740 58 V HA 0.603 4.723 4.120 0.000 0.000 0.303 58 V C -1.646 174.556 176.094 0.181 0.000 1.054 58 V CA -1.178 61.113 62.300 -0.015 0.000 1.106 58 V CB 0.792 32.437 31.823 -0.297 0.000 0.957 58 V HN 0.091 nan 8.190 nan 0.000 0.486 59 P HA 0.089 nan 4.420 nan 0.000 0.269 59 P C 0.883 178.397 177.300 0.357 0.000 1.211 59 P CA 0.628 63.885 63.100 0.261 0.000 0.781 59 P CB 0.343 32.215 31.700 0.287 0.000 0.877 60 S N 1.828 117.650 115.700 0.203 0.000 2.399 60 S HA -0.216 4.254 4.470 0.000 0.000 0.231 60 S C 1.648 176.336 174.600 0.145 0.000 1.022 60 S CA 0.866 59.147 58.200 0.135 0.000 0.983 60 S CB -0.809 62.413 63.200 0.037 0.000 0.803 60 S HN 0.590 nan 8.310 nan 0.000 0.480 61 R N 0.540 121.098 120.500 0.098 0.000 2.200 61 R HA -0.017 4.323 4.340 0.000 0.000 0.234 61 R C -0.331 175.858 176.300 -0.185 0.000 1.127 61 R CA 0.677 56.732 56.100 -0.076 0.000 0.989 61 R CB -0.789 29.401 30.300 -0.184 0.000 0.869 61 R HN 0.415 nan 8.270 nan 0.000 0.459 62 F N 1.631 121.622 119.950 0.068 0.000 2.445 62 F HA 0.224 4.751 4.527 0.000 0.000 0.359 62 F C 0.733 176.609 175.800 0.126 0.000 1.101 62 F CA 0.049 58.059 58.000 0.016 0.000 1.177 62 F CB 1.437 40.401 39.000 -0.061 0.000 1.110 62 F HN 0.024 nan 8.300 nan 0.000 0.522 63 S N 2.409 118.168 115.700 0.098 0.000 2.709 63 S HA 0.963 5.434 4.470 0.000 0.000 0.302 63 S C -0.563 174.057 174.600 0.033 0.000 1.127 63 S CA -0.286 57.980 58.200 0.111 0.000 0.905 63 S CB 1.969 65.177 63.200 0.014 0.000 1.151 63 S HN 0.960 nan 8.310 nan 0.000 0.510 64 G N -0.127 108.708 108.800 0.058 0.000 2.716 64 G HA2 0.699 4.659 3.960 0.000 0.000 0.299 64 G HA3 0.699 4.659 3.960 0.000 0.000 0.299 64 G C -0.726 174.233 174.900 0.097 0.000 1.450 64 G CA 0.313 45.449 45.100 0.060 0.000 0.968 64 G HN 1.215 nan 8.290 nan 0.000 0.566 65 S N -0.950 114.832 115.700 0.137 0.000 2.973 65 S HA 1.169 5.639 4.470 0.000 0.000 0.317 65 S C 0.413 175.165 174.600 0.253 0.000 1.196 65 S CA 0.072 58.355 58.200 0.139 0.000 0.894 65 S CB 1.257 64.511 63.200 0.089 0.000 1.292 65 S HN 2.705 nan 8.310 nan 0.000 0.614 66 G N -0.827 108.113 108.800 0.233 0.000 2.434 66 G HA2 0.602 4.562 3.960 0.000 0.000 0.671 66 G HA3 0.602 4.562 3.960 0.000 0.000 0.671 66 G C -0.326 174.790 174.900 0.359 0.000 1.280 66 G CA 0.411 45.709 45.100 0.331 0.000 0.975 66 G HN 2.650 nan 8.290 nan 0.000 0.510 67 S N -1.760 114.027 115.700 0.144 0.000 2.622 67 S HA 0.815 5.285 4.470 0.000 0.000 0.275 67 S C 1.292 175.745 174.600 -0.246 0.000 1.112 67 S CA 0.685 59.002 58.200 0.196 0.000 0.837 67 S CB 1.069 64.309 63.200 0.068 0.000 1.082 67 S HN 3.155 nan 8.310 nan 0.000 0.456 68 G N 1.815 110.594 108.800 -0.035 0.000 2.686 68 G HA2 -0.371 3.589 3.960 0.000 0.000 0.329 68 G HA3 -0.371 3.589 3.960 0.000 0.000 0.329 68 G C 0.954 175.695 174.900 -0.266 0.000 1.187 68 G CA 1.386 46.423 45.100 -0.105 0.000 0.965 68 G HN 1.690 nan 8.290 nan 0.000 0.549 69 T N 1.262 115.616 114.554 -0.333 0.000 3.039 69 T HA 0.283 4.633 4.350 0.000 0.000 0.250 69 T C 0.294 174.720 174.700 -0.458 0.000 1.052 69 T CA 1.251 63.178 62.100 -0.288 0.000 1.125 69 T CB -0.031 68.754 68.868 -0.139 0.000 0.908 69 T HN 0.499 nan 8.240 nan 0.000 0.473 70 D N 0.267 120.320 120.400 -0.579 0.000 2.181 70 D HA 0.598 5.238 4.640 0.000 0.000 0.248 70 D C -0.878 175.023 176.300 -0.666 0.000 1.020 70 D CA -0.192 53.548 54.000 -0.433 0.000 0.891 70 D CB 1.052 41.734 40.800 -0.198 0.000 1.187 70 D HN 0.306 nan 8.370 nan 0.000 0.443 71 Y N -0.733 119.626 120.300 0.099 0.000 2.641 71 Y HA 0.477 5.028 4.550 0.000 0.000 0.333 71 Y C -0.517 175.566 175.900 0.305 0.000 1.174 71 Y CA -1.009 57.188 58.100 0.162 0.000 1.057 71 Y CB 2.099 40.635 38.460 0.126 0.000 1.322 71 Y HN 0.375 nan 8.280 nan 0.000 0.457 72 S N 1.206 117.214 115.700 0.514 0.000 2.543 72 S HA 0.590 5.060 4.470 0.000 0.000 0.274 72 S C -2.149 172.444 174.600 -0.011 0.000 1.149 72 S CA -0.846 57.552 58.200 0.330 0.000 0.866 72 S CB 1.911 65.191 63.200 0.134 0.000 1.111 72 S HN 0.707 nan 8.310 nan 0.000 0.457 73 L N 1.589 122.454 121.223 -0.597 0.000 2.307 73 L HA 0.835 5.175 4.340 0.000 0.000 0.282 73 L C -0.659 175.913 176.870 -0.497 0.000 1.051 73 L CA 0.521 54.868 54.840 -0.821 0.000 0.804 73 L CB 1.597 42.705 42.059 -1.585 0.000 1.197 73 L HN 0.885 nan 8.230 nan 0.000 0.431 74 T N 6.338 120.683 114.554 -0.349 0.000 2.848 74 T HA 0.572 4.922 4.350 0.000 0.000 0.285 74 T C -0.317 174.176 174.700 -0.346 0.000 0.995 74 T CA -0.141 61.787 62.100 -0.286 0.000 0.970 74 T CB 1.009 69.774 68.868 -0.171 0.000 0.976 74 T HN 0.462 nan 8.240 nan 0.000 0.441 75 I N 3.205 123.534 120.570 -0.401 0.000 2.460 75 I HA 0.167 4.337 4.170 0.000 0.000 0.277 75 I C 1.700 177.617 176.117 -0.332 0.000 1.057 75 I CA -0.565 60.413 61.300 -0.536 0.000 1.179 75 I CB 1.235 38.837 38.000 -0.663 0.000 1.329 75 I HN 0.768 nan 8.210 nan 0.000 0.478 76 S N 3.552 119.099 115.700 -0.255 0.000 2.407 76 S HA -0.197 4.273 4.470 0.000 0.000 0.235 76 S C 0.958 175.473 174.600 -0.141 0.000 1.036 76 S CA 1.219 59.323 58.200 -0.160 0.000 1.013 76 S CB -0.174 62.959 63.200 -0.113 0.000 0.820 76 S HN 0.720 nan 8.310 nan 0.000 0.476 77 N N 0.524 119.124 118.700 -0.166 0.000 2.607 77 N HA 0.262 5.002 4.740 0.000 0.000 0.271 77 N C -1.403 174.029 175.510 -0.130 0.000 1.142 77 N CA -0.627 52.352 53.050 -0.119 0.000 0.810 77 N CB 1.182 39.621 38.487 -0.080 0.000 1.306 77 N HN 0.233 nan 8.380 nan 0.000 0.536 78 L N 2.455 123.608 121.223 -0.117 0.000 2.499 78 L HA 0.272 4.612 4.340 0.000 0.000 0.273 78 L C 0.108 176.950 176.870 -0.047 0.000 1.195 78 L CA 0.930 55.714 54.840 -0.094 0.000 0.882 78 L CB 0.127 42.144 42.059 -0.070 0.000 1.133 78 L HN 0.457 nan 8.230 nan 0.000 0.483 79 E N 3.090 123.278 120.200 -0.021 0.000 2.293 79 E HA 0.092 4.442 4.350 0.000 0.000 0.270 79 E C -0.068 176.551 176.600 0.030 0.000 0.879 79 E CA -0.621 55.785 56.400 0.009 0.000 0.756 79 E CB 1.900 31.616 29.700 0.027 0.000 1.208 79 E HN 0.579 nan 8.360 nan 0.000 0.428 80 Q N 2.272 122.084 119.800 0.021 0.000 2.182 80 Q HA -0.291 4.049 4.340 0.000 0.000 0.213 80 Q C 1.553 177.576 176.000 0.039 0.000 1.000 80 Q CA 2.826 58.641 55.803 0.020 0.000 0.889 80 Q CB -0.086 28.657 28.738 0.008 0.000 0.932 80 Q HN 0.682 nan 8.270 nan 0.000 0.415 81 E N -1.175 119.058 120.200 0.055 0.000 2.268 81 E HA -0.176 4.174 4.350 0.000 0.000 0.195 81 E C 0.870 177.541 176.600 0.117 0.000 0.995 81 E CA 1.180 57.623 56.400 0.071 0.000 0.836 81 E CB -0.169 29.577 29.700 0.076 0.000 0.763 81 E HN 0.394 nan 8.360 nan 0.000 0.491 82 D N 0.913 121.405 120.400 0.154 0.000 2.371 82 D HA -0.000 4.640 4.640 0.000 0.000 0.221 82 D C 0.345 176.783 176.300 0.231 0.000 0.986 82 D CA 0.354 54.512 54.000 0.262 0.000 0.899 82 D CB 0.075 41.004 40.800 0.215 0.000 0.902 82 D HN 0.225 nan 8.370 nan 0.000 0.530 83 I N 1.769 122.407 120.570 0.113 0.000 2.471 83 I HA 0.243 4.413 4.170 0.000 0.000 0.294 83 I C 0.698 176.816 176.117 0.000 0.000 1.123 83 I CA 0.072 61.413 61.300 0.069 0.000 1.336 83 I CB -0.910 37.106 38.000 0.028 0.000 1.430 83 I HN -0.158 nan 8.210 nan 0.000 0.533 84 A N 5.482 128.251 122.820 -0.085 0.000 2.524 84 A HA 0.772 5.092 4.320 0.000 0.000 0.303 84 A C -0.493 176.807 177.584 -0.475 0.000 1.195 84 A CA -0.521 51.355 52.037 -0.269 0.000 0.651 84 A CB 1.142 19.947 19.000 -0.325 0.000 1.323 84 A HN 0.414 nan 8.150 nan 0.000 0.479 85 T N 1.029 115.271 114.554 -0.521 0.000 2.771 85 T HA 0.603 4.953 4.350 0.000 0.000 0.281 85 T C -1.418 172.793 174.700 -0.815 0.000 0.982 85 T CA 0.288 62.048 62.100 -0.566 0.000 0.978 85 T CB 0.262 68.877 68.868 -0.421 0.000 0.930 85 T HN 0.335 nan 8.240 nan 0.000 0.447 86 Y N 2.113 122.240 120.300 -0.290 0.000 2.331 86 Y HA 0.592 5.142 4.550 0.000 0.000 0.338 86 Y C -0.336 175.485 175.900 -0.132 0.000 0.992 86 Y CA -1.232 56.813 58.100 -0.092 0.000 1.121 86 Y CB 0.829 39.323 38.460 0.056 0.000 1.184 86 Y HN 0.534 nan 8.280 nan 0.000 0.469 87 F N 2.181 122.431 119.950 0.500 0.000 2.492 87 F HA 0.644 5.171 4.527 0.000 0.000 0.327 87 F C 0.151 176.245 175.800 0.490 0.000 1.079 87 F CA -1.271 56.977 58.000 0.413 0.000 0.967 87 F CB 1.150 40.259 39.000 0.181 0.000 1.169 87 F HN 0.510 nan 8.300 nan 0.000 0.472 88 c N 1.263 120.098 118.600 0.391 0.000 2.399 88 c HA 0.862 5.433 4.570 0.000 0.000 0.348 88 c C -0.764 173.381 174.090 0.092 0.000 1.183 88 c CA -0.658 55.551 56.329 -0.201 0.000 2.023 88 c CB 1.582 43.581 42.510 -0.851 0.000 2.361 88 c HN 0.846 nan 8.230 nan 0.000 0.521 89 Q N 1.813 121.564 119.800 -0.082 0.000 2.296 89 Q HA 0.287 4.627 4.340 0.000 0.000 0.254 89 Q C -1.471 174.405 176.000 -0.207 0.000 0.936 89 Q CA 0.047 55.731 55.803 -0.199 0.000 0.834 89 Q CB 1.951 30.476 28.738 -0.356 0.000 1.340 89 Q HN 1.018 nan 8.270 nan 0.000 0.428 90 Q N 1.485 121.166 119.800 -0.198 0.000 2.296 90 Q HA 0.556 4.896 4.340 0.000 0.000 0.263 90 Q C 0.344 176.272 176.000 -0.119 0.000 1.026 90 Q CA 0.282 56.014 55.803 -0.118 0.000 0.912 90 Q CB 0.937 29.641 28.738 -0.057 0.000 1.198 90 Q HN 0.672 nan 8.270 nan 0.000 0.407 91 G N 2.631 111.400 108.800 -0.051 0.000 4.125 91 G HA2 0.014 3.974 3.960 0.000 0.000 0.301 91 G HA3 0.014 3.974 3.960 0.000 0.000 0.301 91 G C 0.177 175.019 174.900 -0.097 0.000 1.273 91 G CA -0.297 44.765 45.100 -0.063 0.000 1.095 91 G HN 0.643 nan 8.290 nan 0.000 0.582 92 N N 0.544 119.206 118.700 -0.064 0.000 2.511 92 N HA 0.158 4.898 4.740 0.000 0.000 0.190 92 N C 0.945 176.399 175.510 -0.094 0.000 1.037 92 N CA 1.462 54.462 53.050 -0.083 0.000 0.895 92 N CB 0.353 38.882 38.487 0.069 0.000 1.149 92 N HN 0.272 nan 8.380 nan 0.000 0.437 93 T N 1.136 115.653 114.554 -0.062 0.000 2.848 93 T HA 0.510 4.860 4.350 0.000 0.000 0.285 93 T C -0.267 174.395 174.700 -0.063 0.000 0.995 93 T CA -0.636 61.431 62.100 -0.056 0.000 0.970 93 T CB 0.628 69.478 68.868 -0.029 0.000 0.976 93 T HN 0.078 nan 8.240 nan 0.000 0.441 94 L N 4.793 125.980 121.223 -0.060 0.000 2.490 94 L HA 0.294 4.634 4.340 0.000 0.000 0.274 94 L C -1.303 175.539 176.870 -0.047 0.000 1.201 94 L CA -1.278 53.527 54.840 -0.058 0.000 0.869 94 L CB 0.735 42.764 42.059 -0.050 0.000 1.123 94 L HN 0.635 nan 8.230 nan 0.000 0.484 95 P HA 0.216 nan 4.420 nan 0.000 0.279 95 P C -0.985 176.259 177.300 -0.095 0.000 1.276 95 P CA -0.789 62.273 63.100 -0.063 0.000 0.801 95 P CB 0.694 32.364 31.700 -0.050 0.000 1.127 96 R N 0.777 121.201 120.500 -0.127 0.000 2.296 96 R HA 0.307 4.647 4.340 0.000 0.000 0.323 96 R C 0.324 176.450 176.300 -0.289 0.000 1.067 96 R CA 0.160 56.130 56.100 -0.216 0.000 0.946 96 R CB -0.359 29.799 30.300 -0.237 0.000 0.991 96 R HN 0.590 nan 8.270 nan 0.000 0.448 97 T N -0.175 114.192 114.554 -0.311 0.000 2.888 97 T HA 0.661 5.012 4.350 0.000 0.000 0.284 97 T C -0.012 174.428 174.700 -0.433 0.000 1.017 97 T CA -0.589 61.350 62.100 -0.269 0.000 1.022 97 T CB 1.189 69.990 68.868 -0.111 0.000 1.013 97 T HN 0.200 nan 8.240 nan 0.000 0.465 98 F N 0.128 120.042 119.950 -0.060 0.000 2.525 98 F HA 0.759 5.287 4.527 0.000 0.000 0.346 98 F C 1.070 176.888 175.800 0.030 0.000 1.072 98 F CA -0.732 57.241 58.000 -0.046 0.000 1.033 98 F CB 1.470 40.389 39.000 -0.136 0.000 1.324 98 F HN 0.961 nan 8.300 nan 0.000 0.491 99 G N -0.552 108.485 108.800 0.395 0.000 2.416 99 G HA2 0.433 4.393 3.960 0.000 0.000 0.329 99 G HA3 0.433 4.393 3.960 0.000 0.000 0.329 99 G C 0.812 175.951 174.900 0.398 0.000 1.173 99 G CA -0.283 45.004 45.100 0.312 0.000 0.929 99 G HN 0.927 nan 8.290 nan 0.000 0.475 100 G N 0.385 109.350 108.800 0.274 0.000 2.717 100 G HA2 0.291 4.252 3.960 0.000 0.000 0.224 100 G HA3 0.291 4.252 3.960 0.000 0.000 0.224 100 G C 1.158 176.281 174.900 0.371 0.000 1.088 100 G CA 1.196 46.458 45.100 0.269 0.000 0.734 100 G HN 2.187 nan 8.290 nan 0.000 0.616 101 G N -2.828 106.159 108.800 0.313 0.000 2.788 101 G HA2 0.229 4.189 3.960 0.000 0.000 0.686 101 G HA3 0.229 4.189 3.960 0.000 0.000 0.686 101 G C -0.504 174.361 174.900 -0.059 0.000 1.147 101 G CA -0.258 44.788 45.100 -0.091 0.000 0.755 101 G HN 0.805 nan 8.290 nan 0.000 0.634 102 T N 2.100 116.605 114.554 -0.082 0.000 2.864 102 T HA 0.493 4.843 4.350 0.000 0.000 0.310 102 T C 0.290 174.991 174.700 0.001 0.000 1.040 102 T CA -0.535 61.579 62.100 0.023 0.000 0.977 102 T CB 1.388 70.323 68.868 0.112 0.000 0.976 102 T HN 0.723 nan 8.240 nan 0.000 0.459 103 K N 4.096 124.486 120.400 -0.016 0.000 2.297 103 K HA 0.476 4.796 4.320 0.000 0.000 0.286 103 K C -0.341 176.291 176.600 0.055 0.000 1.053 103 K CA -0.492 55.786 56.287 -0.015 0.000 0.940 103 K CB 0.410 32.909 32.500 -0.002 0.000 1.019 103 K HN 0.487 nan 8.250 nan 0.000 0.475 104 L N 3.294 124.560 121.223 0.073 0.000 2.439 104 L HA 0.420 4.760 4.340 0.000 0.000 0.259 104 L C -0.268 176.653 176.870 0.085 0.000 1.129 104 L CA -0.355 54.544 54.840 0.099 0.000 0.803 104 L CB 1.216 43.356 42.059 0.135 0.000 1.161 104 L HN 0.823 nan 8.230 nan 0.000 0.462 105 E N 0.453 120.709 120.200 0.094 0.000 2.378 105 E HA 0.390 4.740 4.350 0.000 0.000 0.283 105 E C -1.433 175.209 176.600 0.069 0.000 0.979 105 E CA -0.789 55.669 56.400 0.096 0.000 0.795 105 E CB 1.029 30.854 29.700 0.208 0.000 1.221 105 E HN 0.133 nan 8.360 nan 0.000 0.428 106 I N 2.020 122.590 120.570 0.000 0.000 2.692 106 I HA 0.138 4.309 4.170 0.000 0.000 0.284 106 I C 0.434 176.505 176.117 -0.077 0.000 1.159 106 I CA -0.317 60.958 61.300 -0.041 0.000 1.423 106 I CB 0.189 38.134 38.000 -0.092 0.000 1.380 106 I HN 0.555 nan 8.210 nan 0.000 0.580 107 K N 6.492 126.878 120.400 -0.024 0.000 2.276 107 K HA 0.310 4.630 4.320 0.000 0.000 0.283 107 K C 0.097 176.645 176.600 -0.088 0.000 1.044 107 K CA -0.271 56.034 56.287 0.029 0.000 0.944 107 K CB 1.267 33.824 32.500 0.095 0.000 1.012 107 K HN 0.525 nan 8.250 nan 0.000 0.472 108 R N 0.954 121.359 120.500 -0.157 0.000 2.867 108 R HA 0.510 4.850 4.340 0.000 0.000 0.268 108 R C -1.006 175.442 176.300 0.247 0.000 1.014 108 R CA -0.665 55.351 56.100 -0.139 0.000 0.946 108 R CB 1.880 31.840 30.300 -0.567 0.000 1.208 108 R HN 0.681 nan 8.270 nan 0.000 0.477 109 A N 1.706 124.633 122.820 0.178 0.000 2.425 109 A HA 0.170 4.490 4.320 0.000 0.000 0.242 109 A C -0.586 177.191 177.584 0.321 0.000 1.077 109 A CA -0.111 52.050 52.037 0.206 0.000 0.781 109 A CB 0.050 19.121 19.000 0.118 0.000 1.020 109 A HN 0.665 nan 8.150 nan 0.000 0.494 110 D N 0.127 120.669 120.400 0.236 0.000 2.414 110 D HA 0.436 5.076 4.640 0.000 0.000 0.242 110 D C 0.885 177.295 176.300 0.183 0.000 1.129 110 D CA 1.039 55.166 54.000 0.212 0.000 0.885 110 D CB 1.346 42.222 40.800 0.125 0.000 1.198 110 D HN 0.542 nan 8.370 nan 0.000 0.437 111 A N 1.715 124.643 122.820 0.180 0.000 1.995 111 A HA 0.635 4.956 4.320 0.000 0.000 0.200 111 A C 0.279 177.892 177.584 0.047 0.000 1.566 111 A CA 0.873 52.983 52.037 0.123 0.000 0.895 111 A CB -0.193 18.907 19.000 0.166 0.000 1.046 111 A HN 1.206 nan 8.150 nan 0.000 0.523 112 A N -0.380 122.405 122.820 -0.059 0.000 2.434 112 A HA 0.166 4.486 4.320 0.000 0.000 0.686 112 A C -2.502 175.070 177.584 -0.019 0.000 0.139 112 A CA -0.116 51.834 52.037 -0.145 0.000 0.030 112 A CB -2.155 16.822 19.000 -0.039 0.000 3.972 112 A HN 0.528 nan 8.150 nan 0.000 0.548 113 P HA 0.266 nan 4.420 nan 0.000 0.270 113 P C -0.013 177.348 177.300 0.102 0.000 1.221 113 P CA 0.450 63.641 63.100 0.152 0.000 0.788 113 P CB 0.353 32.076 31.700 0.039 0.000 0.904 114 T N 1.254 115.897 114.554 0.148 0.000 2.821 114 T HA 0.294 4.644 4.350 0.000 0.000 0.307 114 T C 0.014 174.791 174.700 0.129 0.000 1.034 114 T CA -0.426 61.740 62.100 0.109 0.000 0.953 114 T CB 0.294 69.227 68.868 0.108 0.000 0.968 114 T HN 0.086 nan 8.240 nan 0.000 0.462 115 V N 3.609 123.570 119.914 0.078 0.000 2.498 115 V HA 0.500 4.620 4.120 0.000 0.000 0.279 115 V C 0.297 176.423 176.094 0.053 0.000 1.048 115 V CA -0.294 62.044 62.300 0.064 0.000 0.967 115 V CB 1.398 33.218 31.823 -0.005 0.000 0.988 115 V HN 0.888 nan 8.190 nan 0.000 0.473 116 S N 4.808 120.561 115.700 0.089 0.000 2.571 116 S HA 0.743 5.213 4.470 0.000 0.000 0.284 116 S C -0.671 173.843 174.600 -0.144 0.000 1.128 116 S CA -0.515 57.674 58.200 -0.019 0.000 0.970 116 S CB 1.501 64.802 63.200 0.167 0.000 1.039 116 S HN 0.522 nan 8.310 nan 0.000 0.485 117 I N 0.715 121.078 120.570 -0.344 0.000 2.676 117 I HA 0.768 4.938 4.170 0.000 0.000 0.309 117 I C -0.909 174.858 176.117 -0.584 0.000 0.990 117 I CA -0.835 60.353 61.300 -0.187 0.000 1.168 117 I CB 0.235 38.296 38.000 0.100 0.000 1.343 117 I HN 0.436 nan 8.210 nan 0.000 0.482 118 F N 2.256 122.261 119.950 0.092 0.000 2.588 118 F HA 0.573 5.101 4.527 0.000 0.000 0.318 118 F C -2.578 173.202 175.800 -0.034 0.000 1.155 118 F CA -1.678 56.303 58.000 -0.030 0.000 0.967 118 F CB 1.909 40.861 39.000 -0.081 0.000 1.236 118 F HN 0.253 nan 8.300 nan 0.000 0.455 119 P HA 0.313 nan 4.420 nan 0.000 0.276 119 P C -2.608 174.598 177.300 -0.156 0.000 1.261 119 P CA -1.357 61.591 63.100 -0.253 0.000 0.800 119 P CB 0.288 31.548 31.700 -0.732 0.000 1.066 120 P HA 0.063 nan 4.420 nan 0.000 0.269 120 P C -0.430 176.759 177.300 -0.185 0.000 1.215 120 P CA 0.106 63.025 63.100 -0.301 0.000 0.780 120 P CB 0.185 31.539 31.700 -0.576 0.000 0.898 121 S N 0.429 116.050 115.700 -0.133 0.000 2.554 121 S HA 0.207 4.677 4.470 0.000 0.000 0.278 121 S C 1.189 175.746 174.600 -0.071 0.000 1.242 121 S CA -0.413 57.737 58.200 -0.083 0.000 1.051 121 S CB 0.825 63.987 63.200 -0.064 0.000 0.986 121 S HN 0.295 nan 8.310 nan 0.000 0.502 122 S N 1.706 117.378 115.700 -0.046 0.000 2.381 122 S HA -0.261 4.209 4.470 0.000 0.000 0.230 122 S C 1.691 176.274 174.600 -0.029 0.000 1.052 122 S CA 1.931 60.115 58.200 -0.027 0.000 1.068 122 S CB -0.684 62.508 63.200 -0.015 0.000 0.918 122 S HN 0.935 nan 8.310 nan 0.000 0.448 123 E N 0.538 120.720 120.200 -0.031 0.000 2.160 123 E HA -0.256 4.094 4.350 0.000 0.000 0.195 123 E C 2.246 178.825 176.600 -0.035 0.000 0.991 123 E CA 1.229 57.612 56.400 -0.028 0.000 0.810 123 E CB -0.079 29.605 29.700 -0.027 0.000 0.742 123 E HN 0.647 nan 8.360 nan 0.000 0.466 124 Q N 0.027 119.797 119.800 -0.051 0.000 2.089 124 Q HA -0.078 4.262 4.340 0.000 0.000 0.195 124 Q C 2.403 178.369 176.000 -0.057 0.000 0.963 124 Q CA 0.514 56.281 55.803 -0.060 0.000 0.834 124 Q CB 0.026 28.712 28.738 -0.087 0.000 0.906 124 Q HN 0.318 nan 8.270 nan 0.000 0.452 125 L N 0.874 122.059 121.223 -0.064 0.000 2.043 125 L HA -0.222 4.118 4.340 0.000 0.000 0.212 125 L C 2.566 179.429 176.870 -0.013 0.000 1.075 125 L CA 1.919 56.735 54.840 -0.041 0.000 0.752 125 L CB -0.756 41.288 42.059 -0.025 0.000 0.891 125 L HN 0.455 nan 8.230 nan 0.000 0.432 126 T N -4.845 109.702 114.554 -0.011 0.000 3.051 126 T HA -0.087 4.263 4.350 0.000 0.000 0.269 126 T C 1.765 176.461 174.700 -0.006 0.000 1.127 126 T CA 1.165 63.263 62.100 -0.003 0.000 1.107 126 T CB -0.170 68.696 68.868 -0.004 0.000 0.898 126 T HN 0.192 nan 8.240 nan 0.000 0.517 127 S N 0.557 116.248 115.700 -0.014 0.000 2.496 127 S HA 0.399 4.869 4.470 0.000 0.000 0.224 127 S C 1.874 176.467 174.600 -0.010 0.000 0.996 127 S CA 0.459 58.651 58.200 -0.014 0.000 0.927 127 S CB -0.189 62.997 63.200 -0.022 0.000 0.774 127 S HN 0.934 nan 8.310 nan 0.000 0.524 128 G N 0.763 109.557 108.800 -0.009 0.000 2.179 128 G HA2 -0.105 3.855 3.960 0.000 0.000 0.220 128 G HA3 -0.105 3.855 3.960 0.000 0.000 0.220 128 G C 0.201 175.096 174.900 -0.008 0.000 0.990 128 G CA -0.322 44.778 45.100 0.001 0.000 0.646 128 G HN 0.809 nan 8.290 nan 0.000 0.517 129 G N -0.825 107.957 108.800 -0.031 0.000 2.491 129 G HA2 0.896 4.856 3.960 0.000 0.000 0.327 129 G HA3 0.896 4.856 3.960 0.000 0.000 0.327 129 G C -0.247 174.595 174.900 -0.097 0.000 1.189 129 G CA -0.126 44.943 45.100 -0.053 0.000 0.956 129 G HN 1.734 nan 8.290 nan 0.000 0.491 130 A N 0.181 122.915 122.820 -0.144 0.000 2.541 130 A HA 0.634 4.954 4.320 0.000 0.000 0.285 130 A C -0.509 176.899 177.584 -0.294 0.000 1.058 130 A CA -0.429 51.435 52.037 -0.288 0.000 0.886 130 A CB 0.845 19.615 19.000 -0.384 0.000 1.411 130 A HN 0.797 nan 8.150 nan 0.000 0.403 131 S N 0.988 116.524 115.700 -0.273 0.000 2.478 131 S HA 0.605 5.076 4.470 0.000 0.000 0.312 131 S C -0.185 174.282 174.600 -0.222 0.000 1.094 131 S CA -0.548 57.511 58.200 -0.235 0.000 1.081 131 S CB 1.601 64.701 63.200 -0.166 0.000 1.007 131 S HN 0.699 nan 8.310 nan 0.000 0.475 132 V N 4.096 123.871 119.914 -0.232 0.000 2.394 132 V HA 0.454 4.574 4.120 0.000 0.000 0.282 132 V C -0.038 176.087 176.094 0.051 0.000 1.031 132 V CA -0.528 61.742 62.300 -0.050 0.000 0.881 132 V CB 1.334 33.149 31.823 -0.012 0.000 0.982 132 V HN 0.673 nan 8.190 nan 0.000 0.451 133 V N 3.640 123.655 119.914 0.168 0.000 2.769 133 V HA 0.551 4.671 4.120 0.000 0.000 0.312 133 V C -0.285 175.915 176.094 0.177 0.000 1.058 133 V CA -0.507 61.849 62.300 0.092 0.000 0.952 133 V CB 2.006 33.693 31.823 -0.228 0.000 1.019 133 V HN 0.974 nan 8.190 nan 0.000 0.445 134 c N 4.552 123.155 118.600 0.005 0.000 2.599 134 c HA 0.667 5.237 4.570 0.000 0.000 0.354 134 c C -1.154 172.884 174.090 -0.087 0.000 1.092 134 c CA -0.728 55.574 56.329 -0.046 0.000 1.280 134 c CB -0.044 42.384 42.510 -0.136 0.000 1.829 134 c HN 0.651 nan 8.230 nan 0.000 0.454 135 F N 5.968 126.061 119.950 0.238 0.000 2.415 135 F HA 0.651 5.178 4.527 0.000 0.000 0.348 135 F C -0.010 175.881 175.800 0.151 0.000 1.119 135 F CA -1.067 57.040 58.000 0.177 0.000 1.069 135 F CB 1.188 40.307 39.000 0.199 0.000 1.124 135 F HN 0.239 nan 8.300 nan 0.000 0.472 136 L N 4.789 126.238 121.223 0.376 0.000 2.387 136 L HA 0.379 4.719 4.340 0.000 0.000 0.259 136 L C -0.495 176.666 176.870 0.484 0.000 1.050 136 L CA -0.454 54.587 54.840 0.335 0.000 0.922 136 L CB -0.071 42.123 42.059 0.225 0.000 1.280 136 L HN 0.395 nan 8.230 nan 0.000 0.449 137 N N 2.568 121.467 118.700 0.331 0.000 2.498 137 N HA 0.301 5.041 4.740 0.000 0.000 0.287 137 N C -0.198 175.405 175.510 0.156 0.000 1.097 137 N CA -0.482 52.684 53.050 0.195 0.000 0.973 137 N CB 0.858 39.400 38.487 0.091 0.000 1.153 137 N HN 0.427 nan 8.380 nan 0.000 0.472 138 N N 0.593 119.280 118.700 -0.022 0.000 2.586 138 N HA -0.222 4.518 4.740 0.000 0.000 0.282 138 N C -1.261 174.291 175.510 0.071 0.000 1.171 138 N CA 0.407 53.424 53.050 -0.054 0.000 0.733 138 N CB -1.285 37.198 38.487 -0.006 0.000 0.910 138 N HN 0.436 nan 8.380 nan 0.000 0.548 139 F N -0.268 119.763 119.950 0.135 0.000 2.629 139 F HA 0.829 5.356 4.527 0.000 0.000 0.316 139 F C -0.778 175.194 175.800 0.287 0.000 1.081 139 F CA -1.435 56.609 58.000 0.074 0.000 0.954 139 F CB 1.338 40.286 39.000 -0.086 0.000 1.337 139 F HN 0.140 nan 8.300 nan 0.000 0.474 140 Y N 1.949 122.471 120.300 0.371 0.000 2.521 140 Y HA 0.509 5.059 4.550 0.000 0.000 0.328 140 Y C -2.914 173.215 175.900 0.382 0.000 1.151 140 Y CA -2.094 56.234 58.100 0.380 0.000 1.054 140 Y CB 2.450 41.070 38.460 0.267 0.000 1.338 140 Y HN 0.582 nan 8.280 nan 0.000 0.453 141 P HA 0.008 nan 4.420 nan 0.000 0.285 141 P C -0.561 176.723 177.300 -0.027 0.000 1.282 141 P CA 0.197 62.891 63.100 -0.677 0.000 0.778 141 P CB 0.742 32.099 31.700 -0.572 0.000 1.222 142 K N -1.436 118.719 120.400 -0.408 0.000 2.487 142 K HA 0.103 4.423 4.320 0.000 0.000 0.192 142 K C 0.064 176.606 176.600 -0.096 0.000 1.027 142 K CA 0.509 56.419 56.287 -0.627 0.000 1.054 142 K CB -0.188 31.370 32.500 -1.570 0.000 0.824 142 K HN 0.189 nan 8.250 nan 0.000 0.510 143 D N 1.415 121.753 120.400 -0.103 0.000 2.264 143 D HA 0.306 4.946 4.640 0.000 0.000 0.250 143 D C -0.649 175.586 176.300 -0.108 0.000 1.113 143 D CA -0.070 53.862 54.000 -0.114 0.000 0.871 143 D CB 1.490 42.186 40.800 -0.173 0.000 1.167 143 D HN 0.187 nan 8.370 nan 0.000 0.447 144 I N 1.641 122.173 120.570 -0.063 0.000 2.842 144 I HA 0.182 4.352 4.170 0.000 0.000 0.297 144 I C -1.754 174.359 176.117 -0.007 0.000 1.380 144 I CA -0.696 60.547 61.300 -0.096 0.000 1.018 144 I CB 2.329 40.148 38.000 -0.303 0.000 1.311 144 I HN 0.172 nan 8.210 nan 0.000 0.439 145 N N 5.142 123.826 118.700 -0.027 0.000 2.352 145 N HA 0.445 5.185 4.740 0.000 0.000 0.291 145 N C -1.488 174.020 175.510 -0.003 0.000 1.040 145 N CA -0.307 52.755 53.050 0.020 0.000 0.864 145 N CB 3.022 41.505 38.487 -0.006 0.000 1.440 145 N HN 0.288 nan 8.380 nan 0.000 0.483 146 V N 1.585 121.517 119.914 0.029 0.000 2.630 146 V HA 0.555 4.675 4.120 0.000 0.000 0.305 146 V C -0.628 175.441 176.094 -0.042 0.000 1.046 146 V CA -0.467 61.802 62.300 -0.051 0.000 0.934 146 V CB 1.754 33.539 31.823 -0.062 0.000 1.003 146 V HN 0.629 nan 8.190 nan 0.000 0.451 147 K N 5.340 125.662 120.400 -0.129 0.000 2.507 147 K HA 0.394 4.714 4.320 0.000 0.000 0.251 147 K C -1.876 174.658 176.600 -0.109 0.000 0.943 147 K CA -0.601 55.658 56.287 -0.046 0.000 0.794 147 K CB 1.362 33.850 32.500 -0.020 0.000 1.188 147 K HN 0.716 nan 8.250 nan 0.000 0.428 148 W N 3.147 124.453 121.300 0.010 0.000 2.376 148 W HA 0.408 5.068 4.660 0.000 0.000 0.322 148 W C -0.064 176.449 176.519 -0.011 0.000 1.160 148 W CA -0.394 56.956 57.345 0.008 0.000 1.218 148 W CB 1.278 30.750 29.460 0.021 0.000 1.205 148 W HN 0.259 nan 8.180 nan 0.000 0.559 149 K N 3.404 123.955 120.400 0.251 0.000 2.471 149 K HA 0.492 4.812 4.320 0.000 0.000 0.252 149 K C -1.096 175.530 176.600 0.044 0.000 0.938 149 K CA -0.672 55.674 56.287 0.097 0.000 0.796 149 K CB 1.685 34.194 32.500 0.014 0.000 1.161 149 K HN 0.341 nan 8.250 nan 0.000 0.425 150 I N 3.182 123.713 120.570 -0.066 0.000 2.362 150 I HA 0.106 4.277 4.170 0.000 0.000 0.289 150 I C -0.444 175.506 176.117 -0.277 0.000 0.994 150 I CA -0.450 60.679 61.300 -0.284 0.000 1.158 150 I CB 1.465 39.274 38.000 -0.318 0.000 1.315 150 I HN 0.686 nan 8.210 nan 0.000 0.451 151 D N 5.910 126.112 120.400 -0.330 0.000 2.740 151 D HA -0.197 4.443 4.640 0.000 0.000 0.231 151 D C 1.154 177.387 176.300 -0.112 0.000 1.194 151 D CA 1.515 55.402 54.000 -0.188 0.000 0.673 151 D CB -0.729 40.011 40.800 -0.100 0.000 0.995 151 D HN 1.142 nan 8.370 nan 0.000 0.411 152 G N -0.803 107.936 108.800 -0.101 0.000 2.168 152 G HA2 -0.282 3.678 3.960 0.000 0.000 0.263 152 G HA3 -0.282 3.678 3.960 0.000 0.000 0.263 152 G C 0.379 175.252 174.900 -0.046 0.000 0.977 152 G CA 1.387 46.449 45.100 -0.062 0.000 0.659 152 G HN 1.438 nan 8.290 nan 0.000 0.533 153 S N -1.193 114.476 115.700 -0.052 0.000 2.688 153 S HA 0.755 5.225 4.470 0.000 0.000 0.275 153 S C 0.246 174.833 174.600 -0.021 0.000 1.175 153 S CA 0.660 58.841 58.200 -0.032 0.000 0.818 153 S CB 2.170 65.351 63.200 -0.032 0.000 1.157 153 S HN 2.126 nan 8.310 nan 0.000 0.482 154 E N 0.488 120.684 120.200 -0.006 0.000 3.492 154 E HA -0.371 3.980 4.350 0.000 0.000 0.303 154 E C -0.642 175.981 176.600 0.038 0.000 1.507 154 E CA 0.938 57.341 56.400 0.005 0.000 2.055 154 E CB -1.137 28.551 29.700 -0.020 0.000 1.950 154 E HN 1.225 nan 8.360 nan 0.000 0.470 155 R N 0.685 121.200 120.500 0.026 0.000 1.884 155 R HA -0.152 4.188 4.340 0.000 0.000 0.377 155 R C 0.014 176.361 176.300 0.078 0.000 1.211 155 R CA 1.601 57.725 56.100 0.040 0.000 1.026 155 R CB -1.263 29.069 30.300 0.054 0.000 3.052 155 R HN 0.623 nan 8.270 nan 0.000 0.489 156 Q N 0.476 120.299 119.800 0.038 0.000 2.384 156 Q HA 0.162 4.502 4.340 0.000 0.000 0.264 156 Q C -0.262 175.747 176.000 0.014 0.000 0.825 156 Q CA -0.209 55.625 55.803 0.052 0.000 0.984 156 Q CB 0.460 29.227 28.738 0.050 0.000 1.183 156 Q HN 0.494 nan 8.270 nan 0.000 0.537 157 N N 0.603 119.296 118.700 -0.011 0.000 2.518 157 N HA 0.271 5.011 4.740 0.000 0.000 0.266 157 N C 0.812 176.280 175.510 -0.071 0.000 1.196 157 N CA 1.337 54.371 53.050 -0.027 0.000 0.947 157 N CB 0.774 39.248 38.487 -0.022 0.000 1.098 157 N HN 0.351 nan 8.380 nan 0.000 0.450 158 G N -0.483 108.275 108.800 -0.070 0.000 2.234 158 G HA2 -0.280 3.681 3.960 0.000 0.000 0.260 158 G HA3 -0.280 3.681 3.960 0.000 0.000 0.260 158 G C -0.135 174.670 174.900 -0.158 0.000 0.987 158 G CA 0.227 45.259 45.100 -0.112 0.000 0.625 158 G HN 0.499 nan 8.290 nan 0.000 0.532 159 V N 2.088 121.918 119.914 -0.141 0.000 2.415 159 V HA 0.515 4.635 4.120 0.000 0.000 0.267 159 V C 0.646 176.736 176.094 -0.008 0.000 1.042 159 V CA 0.261 62.489 62.300 -0.120 0.000 1.000 159 V CB 1.111 32.929 31.823 -0.009 0.000 1.015 159 V HN 0.330 nan 8.190 nan 0.000 0.478 160 L N 5.795 127.007 121.223 -0.019 0.000 2.349 160 L HA 0.534 4.875 4.340 0.000 0.000 0.278 160 L C -0.268 176.576 176.870 -0.043 0.000 0.996 160 L CA -0.375 54.462 54.840 -0.004 0.000 0.825 160 L CB 1.872 43.918 42.059 -0.022 0.000 1.243 160 L HN 0.610 nan 8.230 nan 0.000 0.412 161 N N 1.085 119.711 118.700 -0.123 0.000 2.443 161 N HA 0.633 5.373 4.740 0.000 0.000 0.293 161 N C -1.103 173.944 175.510 -0.772 0.000 1.159 161 N CA -0.533 52.232 53.050 -0.476 0.000 0.904 161 N CB 2.050 40.128 38.487 -0.682 0.000 1.214 161 N HN 0.340 nan 8.380 nan 0.000 0.513 162 S N -0.159 115.011 115.700 -0.882 0.000 2.549 162 S HA 0.588 5.059 4.470 0.000 0.000 0.280 162 S C -1.756 172.490 174.600 -0.589 0.000 1.109 162 S CA -0.648 57.236 58.200 -0.527 0.000 0.905 162 S CB 0.863 63.977 63.200 -0.143 0.000 1.081 162 S HN 0.394 nan 8.310 nan 0.000 0.477 163 W N 2.023 123.413 121.300 0.151 0.000 2.915 163 W HA 0.372 5.032 4.660 0.000 0.000 0.337 163 W C -0.183 176.416 176.519 0.133 0.000 1.102 163 W CA -0.801 56.651 57.345 0.179 0.000 1.224 163 W CB 1.481 31.061 29.460 0.201 0.000 1.416 163 W HN 0.693 nan 8.180 nan 0.000 0.503 164 T N -1.220 113.509 114.554 0.292 0.000 2.907 164 T HA 0.269 4.619 4.350 0.000 0.000 0.284 164 T C 0.147 174.932 174.700 0.142 0.000 1.004 164 T CA -0.624 61.566 62.100 0.149 0.000 1.063 164 T CB 2.033 70.923 68.868 0.037 0.000 0.992 164 T HN 0.201 nan 8.240 nan 0.000 0.483 165 D N 0.970 121.404 120.400 0.058 0.000 2.349 165 D HA 0.018 4.659 4.640 0.000 0.000 0.239 165 D C 0.471 176.621 176.300 -0.250 0.000 1.315 165 D CA -0.057 53.937 54.000 -0.011 0.000 0.937 165 D CB 0.465 41.251 40.800 -0.023 0.000 1.133 165 D HN 0.669 nan 8.370 nan 0.000 0.489 166 Q N 0.379 119.917 119.800 -0.437 0.000 2.373 166 Q HA 0.023 4.363 4.340 0.000 0.000 0.255 166 Q C -0.655 175.113 176.000 -0.385 0.000 0.980 166 Q CA -0.225 55.135 55.803 -0.738 0.000 0.882 166 Q CB 0.813 29.170 28.738 -0.636 0.000 1.249 166 Q HN 0.267 nan 8.270 nan 0.000 0.438 167 D N 0.027 120.212 120.400 -0.360 0.000 2.360 167 D HA 0.062 4.702 4.640 0.000 0.000 0.242 167 D C 0.091 176.285 176.300 -0.178 0.000 1.184 167 D CA 0.187 54.055 54.000 -0.220 0.000 0.930 167 D CB 0.985 41.670 40.800 -0.191 0.000 1.161 167 D HN 0.465 nan 8.370 nan 0.000 0.447 168 S N 0.525 116.149 115.700 -0.126 0.000 2.483 168 S HA -0.000 4.470 4.470 0.000 0.000 0.221 168 S C 1.347 175.896 174.600 -0.085 0.000 1.030 168 S CA -0.010 58.131 58.200 -0.099 0.000 0.925 168 S CB 0.081 63.236 63.200 -0.075 0.000 0.795 168 S HN 0.382 nan 8.310 nan 0.000 0.511 169 K N 2.719 123.070 120.400 -0.082 0.000 1.991 169 K HA -0.009 4.312 4.320 0.000 0.000 0.208 169 K C 0.450 177.004 176.600 -0.077 0.000 1.038 169 K CA 1.671 57.917 56.287 -0.068 0.000 0.943 169 K CB -0.540 31.925 32.500 -0.059 0.000 0.736 169 K HN 0.489 nan 8.250 nan 0.000 0.440 170 D N -1.848 118.498 120.400 -0.090 0.000 2.539 170 D HA 0.236 4.877 4.640 0.000 0.000 0.276 170 D C -0.497 175.715 176.300 -0.147 0.000 1.206 170 D CA -0.660 53.281 54.000 -0.099 0.000 1.081 170 D CB 1.140 41.892 40.800 -0.080 0.000 1.142 170 D HN -0.024 nan 8.370 nan 0.000 0.595 171 S N -1.193 114.394 115.700 -0.188 0.000 2.661 171 S HA 0.261 4.731 4.470 0.000 0.000 0.245 171 S C -0.190 174.223 174.600 -0.311 0.000 1.117 171 S CA -0.641 57.393 58.200 -0.277 0.000 1.091 171 S CB -0.459 62.549 63.200 -0.321 0.000 0.887 171 S HN 0.664 nan 8.310 nan 0.000 0.491 172 T N -0.279 114.147 114.554 -0.213 0.000 2.922 172 T HA 0.659 5.009 4.350 0.000 0.000 0.285 172 T C -0.463 174.068 174.700 -0.282 0.000 1.005 172 T CA -0.391 61.645 62.100 -0.106 0.000 1.061 172 T CB 0.651 69.481 68.868 -0.063 0.000 1.007 172 T HN 0.143 nan 8.240 nan 0.000 0.502 173 Y N 0.112 120.168 120.300 -0.408 0.000 2.488 173 Y HA 0.671 5.221 4.550 0.000 0.000 0.325 173 Y C 0.805 176.096 175.900 -1.014 0.000 1.204 173 Y CA -1.100 56.670 58.100 -0.550 0.000 1.229 173 Y CB 1.875 40.098 38.460 -0.396 0.000 1.274 173 Y HN 0.780 nan 8.280 nan 0.000 0.493 174 S N 1.762 117.257 115.700 -0.341 0.000 2.569 174 S HA 0.689 5.159 4.470 0.000 0.000 0.280 174 S C -1.385 173.360 174.600 0.243 0.000 1.111 174 S CA -0.916 57.215 58.200 -0.114 0.000 0.887 174 S CB 1.903 65.073 63.200 -0.049 0.000 1.095 174 S HN 0.627 nan 8.310 nan 0.000 0.476 175 M N 2.427 122.270 119.600 0.404 0.000 2.324 175 M HA 0.508 4.988 4.480 0.000 0.000 0.288 175 M C -1.243 175.169 176.300 0.187 0.000 1.097 175 M CA -0.323 55.130 55.300 0.256 0.000 0.928 175 M CB 1.911 34.716 32.600 0.343 0.000 1.648 175 M HN 0.642 nan 8.290 nan 0.000 0.460 176 S N 2.642 118.372 115.700 0.050 0.000 2.489 176 S HA 0.688 5.159 4.470 0.000 0.000 0.291 176 S C -1.073 173.520 174.600 -0.013 0.000 1.151 176 S CA -0.352 57.941 58.200 0.155 0.000 1.082 176 S CB 1.477 64.791 63.200 0.191 0.000 1.019 176 S HN 0.723 nan 8.310 nan 0.000 0.492 177 S N 2.979 118.720 115.700 0.069 0.000 2.672 177 S HA 0.660 5.130 4.470 0.000 0.000 0.291 177 S C -1.233 173.537 174.600 0.284 0.000 1.145 177 S CA -0.479 57.821 58.200 0.166 0.000 1.013 177 S CB 1.261 64.614 63.200 0.254 0.000 1.017 177 S HN 0.789 nan 8.310 nan 0.000 0.487 178 T N 5.298 119.933 114.554 0.135 0.000 2.848 178 T HA 0.441 4.792 4.350 0.000 0.000 0.285 178 T C -1.154 173.383 174.700 -0.271 0.000 0.995 178 T CA -0.570 61.514 62.100 -0.027 0.000 0.970 178 T CB 1.266 70.094 68.868 -0.067 0.000 0.976 178 T HN 0.581 nan 8.240 nan 0.000 0.441 179 L N 4.037 124.889 121.223 -0.618 0.000 2.276 179 L HA 0.489 4.829 4.340 0.000 0.000 0.286 179 L C -0.678 175.933 176.870 -0.432 0.000 1.024 179 L CA -0.330 54.051 54.840 -0.765 0.000 0.826 179 L CB 0.823 41.995 42.059 -1.478 0.000 1.211 179 L HN 0.661 nan 8.230 nan 0.000 0.422 180 T N 6.413 120.803 114.554 -0.274 0.000 2.767 180 T HA 0.606 4.956 4.350 0.000 0.000 0.284 180 T C 0.242 174.864 174.700 -0.129 0.000 0.973 180 T CA -0.230 61.760 62.100 -0.184 0.000 0.996 180 T CB 1.532 70.322 68.868 -0.130 0.000 0.927 180 T HN 0.463 nan 8.240 nan 0.000 0.456 181 L N 1.822 122.985 121.223 -0.101 0.000 2.216 181 L HA 0.743 5.083 4.340 0.000 0.000 0.260 181 L C 0.547 177.414 176.870 -0.005 0.000 1.036 181 L CA -1.265 53.562 54.840 -0.023 0.000 0.914 181 L CB 1.426 43.519 42.059 0.056 0.000 1.501 181 L HN 0.596 nan 8.230 nan 0.000 0.485 182 T N -3.602 110.981 114.554 0.048 0.000 2.855 182 T HA 0.274 4.624 4.350 0.000 0.000 0.281 182 T C 0.534 175.295 174.700 0.102 0.000 1.007 182 T CA -0.820 61.309 62.100 0.048 0.000 1.009 182 T CB 1.893 70.790 68.868 0.048 0.000 0.983 182 T HN 0.626 nan 8.240 nan 0.000 0.455 183 K N 1.240 121.688 120.400 0.080 0.000 2.107 183 K HA -0.271 4.049 4.320 0.000 0.000 0.211 183 K C 1.184 177.890 176.600 0.177 0.000 1.049 183 K CA 2.247 58.616 56.287 0.137 0.000 0.927 183 K CB -0.218 32.332 32.500 0.084 0.000 0.714 183 K HN 0.646 nan 8.250 nan 0.000 0.452 184 D N 0.210 120.680 120.400 0.115 0.000 2.084 184 D HA -0.174 4.467 4.640 0.000 0.000 0.194 184 D C 1.830 178.204 176.300 0.124 0.000 0.990 184 D CA 1.203 55.261 54.000 0.097 0.000 0.826 184 D CB -0.182 40.656 40.800 0.063 0.000 0.971 184 D HN 0.417 nan 8.370 nan 0.000 0.453 185 E N -0.574 119.716 120.200 0.150 0.000 2.058 185 E HA -0.236 4.114 4.350 0.000 0.000 0.194 185 E C 2.144 178.928 176.600 0.307 0.000 0.997 185 E CA 0.760 57.283 56.400 0.205 0.000 0.801 185 E CB -0.199 29.603 29.700 0.171 0.000 0.746 185 E HN 0.259 nan 8.360 nan 0.000 0.450 186 Y N 1.741 122.146 120.300 0.174 0.000 2.114 186 Y HA -0.239 4.311 4.550 0.000 0.000 0.282 186 Y C 1.740 177.806 175.900 0.277 0.000 1.165 186 Y CA 2.195 60.430 58.100 0.224 0.000 1.148 186 Y CB -0.150 38.353 38.460 0.071 0.000 0.972 186 Y HN 0.092 nan 8.280 nan 0.000 0.504 187 E N -0.315 119.914 120.200 0.048 0.000 2.418 187 E HA -0.132 4.219 4.350 0.000 0.000 0.197 187 E C 1.922 178.471 176.600 -0.084 0.000 1.026 187 E CA 0.397 56.760 56.400 -0.063 0.000 0.862 187 E CB -0.084 29.644 29.700 0.046 0.000 0.799 187 E HN 0.540 nan 8.360 nan 0.000 0.518 188 R N -0.090 120.366 120.500 -0.073 0.000 2.299 188 R HA 0.065 4.405 4.340 0.000 0.000 0.197 188 R C -0.002 175.929 176.300 -0.615 0.000 0.971 188 R CA 0.399 56.322 56.100 -0.295 0.000 1.030 188 R CB 0.175 30.278 30.300 -0.329 0.000 0.932 188 R HN 0.176 nan 8.270 nan 0.000 0.477 189 H N -2.329 116.679 119.070 -0.104 0.000 2.865 189 H HA 0.186 4.742 4.556 0.000 0.000 0.372 189 H C 0.105 175.296 175.328 -0.229 0.000 1.173 189 H CA -0.785 55.151 56.048 -0.187 0.000 1.147 189 H CB 1.694 31.298 29.762 -0.263 0.000 1.805 189 H HN -0.212 nan 8.280 nan 0.000 0.553 190 N N 0.160 118.775 118.700 -0.142 0.000 2.413 190 N HA -0.026 4.714 4.740 0.000 0.000 0.193 190 N C -0.230 175.188 175.510 -0.153 0.000 1.043 190 N CA 0.683 53.668 53.050 -0.108 0.000 0.910 190 N CB 0.419 38.867 38.487 -0.066 0.000 1.111 190 N HN 0.523 nan 8.380 nan 0.000 0.452 191 S N -0.690 114.841 115.700 -0.281 0.000 2.508 191 S HA 0.448 4.919 4.470 0.000 0.000 0.284 191 S C -1.153 173.109 174.600 -0.564 0.000 1.192 191 S CA -0.668 57.359 58.200 -0.289 0.000 1.070 191 S CB 0.773 63.870 63.200 -0.171 0.000 1.004 191 S HN 0.220 nan 8.310 nan 0.000 0.493 192 Y N 0.533 120.591 120.300 -0.404 0.000 2.409 192 Y HA 0.565 5.116 4.550 0.000 0.000 0.343 192 Y C 0.449 176.230 175.900 -0.198 0.000 0.973 192 Y CA -0.655 57.280 58.100 -0.275 0.000 1.064 192 Y CB 2.567 40.817 38.460 -0.350 0.000 1.207 192 Y HN 0.708 nan 8.280 nan 0.000 0.452 193 T N 1.960 116.568 114.554 0.090 0.000 2.876 193 T HA 0.367 4.717 4.350 0.000 0.000 0.289 193 T C -1.405 173.234 174.700 -0.102 0.000 1.014 193 T CA -0.611 61.484 62.100 -0.008 0.000 0.986 193 T CB 1.303 70.143 68.868 -0.046 0.000 1.021 193 T HN 0.750 nan 8.240 nan 0.000 0.458 194 c N 3.816 122.240 118.600 -0.293 0.000 2.321 194 c HA 0.507 5.078 4.570 0.000 0.000 0.323 194 c C -0.240 173.630 174.090 -0.368 0.000 1.191 194 c CA -0.532 55.412 56.329 -0.641 0.000 1.455 194 c CB -1.022 41.010 42.510 -0.796 0.000 2.083 194 c HN 0.930 nan 8.230 nan 0.000 0.442 195 E N 4.083 124.095 120.200 -0.314 0.000 2.055 195 E HA 0.497 4.847 4.350 0.000 0.000 0.274 195 E C -0.202 176.299 176.600 -0.165 0.000 0.949 195 E CA -0.099 56.191 56.400 -0.183 0.000 0.775 195 E CB 1.526 31.154 29.700 -0.119 0.000 1.097 195 E HN 0.830 nan 8.360 nan 0.000 0.404 196 A N 3.406 126.144 122.820 -0.135 0.000 2.260 196 A HA 0.324 4.644 4.320 0.000 0.000 0.312 196 A C -0.055 177.486 177.584 -0.073 0.000 1.321 196 A CA -0.440 51.531 52.037 -0.110 0.000 0.928 196 A CB 0.517 19.452 19.000 -0.108 0.000 1.158 196 A HN 0.435 nan 8.150 nan 0.000 0.542 197 T N 3.782 118.298 114.554 -0.063 0.000 2.749 197 T HA 0.432 4.783 4.350 0.000 0.000 0.287 197 T C -0.421 174.259 174.700 -0.032 0.000 0.970 197 T CA -0.012 62.062 62.100 -0.043 0.000 0.980 197 T CB 0.134 68.973 68.868 -0.048 0.000 0.924 197 T HN 0.723 nan 8.240 nan 0.000 0.456 198 H N 2.264 121.262 119.070 -0.120 0.000 2.821 198 H HA 0.294 4.851 4.556 0.000 0.000 0.373 198 H C 0.776 176.048 175.328 -0.093 0.000 1.165 198 H CA -0.798 55.167 56.048 -0.138 0.000 1.154 198 H CB 1.888 31.549 29.762 -0.169 0.000 1.765 198 H HN 0.625 nan 8.280 nan 0.000 0.549 199 K N 1.127 121.133 120.400 -0.656 0.000 2.442 199 K HA -0.068 4.252 4.320 0.000 0.000 0.198 199 K C 1.050 177.623 176.600 -0.045 0.000 1.042 199 K CA 1.532 57.634 56.287 -0.308 0.000 0.958 199 K CB 0.060 32.343 32.500 -0.361 0.000 0.766 199 K HN 0.262 nan 8.250 nan 0.000 0.474 200 T N -0.169 114.553 114.554 0.280 0.000 3.155 200 T HA 0.012 4.362 4.350 0.000 0.000 0.264 200 T C -0.170 174.593 174.700 0.104 0.000 1.160 200 T CA 0.719 62.968 62.100 0.248 0.000 1.075 200 T CB -0.154 68.889 68.868 0.291 0.000 0.921 200 T HN 0.397 nan 8.240 nan 0.000 0.533 201 S N -1.815 113.926 115.700 0.067 0.000 2.633 201 S HA 0.304 4.774 4.470 0.000 0.000 0.271 201 S C 1.055 175.659 174.600 0.006 0.000 1.112 201 S CA 0.058 58.275 58.200 0.027 0.000 0.828 201 S CB 0.755 63.970 63.200 0.025 0.000 1.086 201 S HN 0.228 nan 8.310 nan 0.000 0.461 202 T N 0.045 114.597 114.554 -0.004 0.000 2.978 202 T HA 0.200 4.551 4.350 0.000 0.000 0.262 202 T C 0.654 175.345 174.700 -0.014 0.000 1.063 202 T CA 0.796 62.888 62.100 -0.013 0.000 1.140 202 T CB -0.370 68.490 68.868 -0.013 0.000 0.886 202 T HN 0.449 nan 8.240 nan 0.000 0.470 203 S N 3.905 119.599 115.700 -0.009 0.000 2.481 203 S HA 0.419 4.889 4.470 0.000 0.000 0.276 203 S C -2.486 172.105 174.600 -0.014 0.000 1.247 203 S CA -0.999 57.194 58.200 -0.012 0.000 1.053 203 S CB 0.683 63.877 63.200 -0.009 0.000 0.925 203 S HN 0.372 nan 8.310 nan 0.000 0.491 204 P HA 0.159 nan 4.420 nan 0.000 0.267 204 P C -0.484 176.795 177.300 -0.035 0.000 1.205 204 P CA -0.186 62.895 63.100 -0.032 0.000 0.765 204 P CB 0.232 31.907 31.700 -0.041 0.000 0.828 205 I N 3.072 123.619 120.570 -0.038 0.000 2.505 205 I HA 0.046 4.216 4.170 0.000 0.000 0.287 205 I C -0.008 176.074 176.117 -0.058 0.000 1.104 205 I CA -0.095 61.182 61.300 -0.039 0.000 1.387 205 I CB 0.301 38.280 38.000 -0.035 0.000 1.404 205 I HN 0.014 nan 8.210 nan 0.000 0.528 206 V N 7.538 127.422 119.914 -0.050 0.000 2.357 206 V HA 0.408 4.528 4.120 0.000 0.000 0.284 206 V C 0.080 176.143 176.094 -0.052 0.000 1.018 206 V CA -0.775 61.488 62.300 -0.061 0.000 0.841 206 V CB 1.183 32.977 31.823 -0.049 0.000 0.991 206 V HN 0.567 nan 8.190 nan 0.000 0.437 207 K N 3.501 123.859 120.400 -0.069 0.000 2.397 207 K HA 0.817 5.137 4.320 0.000 0.000 0.253 207 K C -0.536 176.043 176.600 -0.036 0.000 0.932 207 K CA -0.298 55.961 56.287 -0.047 0.000 0.795 207 K CB 2.505 34.971 32.500 -0.057 0.000 1.159 207 K HN 0.911 nan 8.250 nan 0.000 0.424 208 S N 1.079 116.788 115.700 0.015 0.000 2.672 208 S HA 0.783 5.253 4.470 0.000 0.000 0.271 208 S C -1.092 173.601 174.600 0.155 0.000 1.171 208 S CA -0.991 57.230 58.200 0.034 0.000 0.817 208 S CB 1.238 64.415 63.200 -0.038 0.000 1.150 208 S HN 0.531 nan 8.310 nan 0.000 0.478 209 F N -1.068 118.941 119.950 0.098 0.000 2.686 209 F HA 0.834 5.361 4.527 0.000 0.000 0.311 209 F C -1.880 174.008 175.800 0.147 0.000 1.128 209 F CA -1.024 57.036 58.000 0.099 0.000 0.946 209 F CB 0.978 40.033 39.000 0.092 0.000 1.336 209 F HN 0.533 nan 8.300 nan 0.000 0.457 210 N N 1.451 120.386 118.700 0.392 0.000 2.354 210 N HA 0.396 5.136 4.740 0.000 0.000 0.287 210 N C 0.240 175.984 175.510 0.391 0.000 1.016 210 N CA -0.843 52.358 53.050 0.252 0.000 0.871 210 N CB 2.409 40.969 38.487 0.121 0.000 1.299 210 N HN 0.703 nan 8.380 nan 0.000 0.482 211 R N 1.007 121.729 120.500 0.370 0.000 2.105 211 R HA -0.185 4.155 4.340 0.000 0.000 0.239 211 R C 1.363 177.763 176.300 0.168 0.000 1.135 211 R CA 1.697 57.981 56.100 0.306 0.000 0.967 211 R CB -0.177 30.222 30.300 0.164 0.000 0.861 211 R HN 0.614 nan 8.270 nan 0.000 0.442 212 N N 1.117 119.884 118.700 0.113 0.000 2.149 212 N HA -0.212 4.528 4.740 0.000 0.000 0.188 212 N C 1.060 176.615 175.510 0.075 0.000 1.019 212 N CA 1.563 54.656 53.050 0.070 0.000 0.857 212 N CB -0.471 38.040 38.487 0.040 0.000 0.997 212 N HN 0.372 nan 8.380 nan 0.000 0.426 213 E N -0.596 119.664 120.200 0.099 0.000 2.427 213 E HA 0.044 4.394 4.350 0.000 0.000 0.196 213 E C 0.325 176.971 176.600 0.077 0.000 1.028 213 E CA -0.058 56.392 56.400 0.084 0.000 0.864 213 E CB 0.009 29.765 29.700 0.093 0.000 0.813 213 E HN 0.304 nan 8.360 nan 0.000 0.514 214 C N 0.000 119.356 119.300 0.093 0.000 2.653 214 C HA 0.000 4.460 4.460 0.000 0.000 0.325 214 C CA 0.000 59.050 59.018 0.054 0.000 1.963 214 C CB 0.000 27.774 27.740 0.057 0.000 2.134 214 C HN 0.000 nan 8.230 nan 0.000 0.568