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 1n8j_1_F DATA FIRST_RESID 1 DATA SEQUENCE SLINTKIKPF KNQAFKNGEF IEVTEKDTEG RWSVFFFYPA DFTFVSPTEL DATA SEQUENCE GDVADHYEEL QKLGVDVYSV STDTHFTHKA WHSSSETIAK IKYAMIGDPT DATA SEQUENCE GALTRNFDNM REDEGLADRA TFVVDPQGII QAIEVTAEGI GRDASDLLRK DATA SEQUENCE IKAAQYVAAH PGEVCPAKWK EGEATLAPSL DLVGKI 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.630 174.600 0.050 0.000 1.055 1 S CA 0.000 58.225 58.200 0.042 0.000 1.107 1 S CB 0.000 63.224 63.200 0.040 0.000 0.593 2 L N 2.148 123.428 121.223 0.094 0.000 2.640 2 L HA 0.462 4.803 4.340 0.000 0.000 0.230 2 L C 0.721 177.654 176.870 0.106 0.000 1.123 2 L CA -0.142 54.750 54.840 0.087 0.000 0.900 2 L CB 0.145 42.282 42.059 0.130 0.000 1.146 2 L HN 0.653 nan 8.230 nan 0.000 0.484 3 I N 1.349 121.983 120.570 0.107 0.000 2.826 3 I HA -0.162 4.008 4.170 0.000 0.000 0.295 3 I C 1.382 177.541 176.117 0.069 0.000 1.213 3 I CA 0.845 62.206 61.300 0.101 0.000 1.436 3 I CB -0.211 37.835 38.000 0.075 0.000 1.348 3 I HN 0.368 nan 8.210 nan 0.000 0.570 4 N N 3.005 121.750 118.700 0.074 0.000 2.782 4 N HA -0.201 4.539 4.740 0.000 0.000 0.251 4 N C -0.483 175.040 175.510 0.022 0.000 1.101 4 N CA 0.803 53.881 53.050 0.047 0.000 0.764 4 N CB -0.695 37.815 38.487 0.037 0.000 1.122 4 N HN 0.894 nan 8.380 nan 0.000 0.561 5 T N -2.101 112.463 114.554 0.017 0.000 2.950 5 T HA 0.484 4.834 4.350 0.000 0.000 0.288 5 T C -0.157 174.516 174.700 -0.045 0.000 1.035 5 T CA -0.863 61.223 62.100 -0.023 0.000 1.028 5 T CB 2.647 71.488 68.868 -0.045 0.000 1.109 5 T HN 0.287 nan 8.240 nan 0.000 0.514 6 K N 1.729 122.085 120.400 -0.072 0.000 2.172 6 K HA 0.465 4.786 4.320 0.000 0.000 0.276 6 K C 0.602 177.107 176.600 -0.159 0.000 1.013 6 K CA -1.074 55.161 56.287 -0.088 0.000 0.913 6 K CB 0.448 32.904 32.500 -0.073 0.000 1.055 6 K HN 0.734 nan 8.250 nan 0.000 0.461 7 I N 0.472 120.933 120.570 -0.181 0.000 2.892 7 I HA 0.090 4.260 4.170 0.000 0.000 0.287 7 I C -0.266 175.707 176.117 -0.240 0.000 1.205 7 I CA -0.283 60.813 61.300 -0.340 0.000 1.409 7 I CB 0.495 38.316 38.000 -0.298 0.000 1.367 7 I HN 0.439 nan 8.210 nan 0.000 0.597 8 K N 4.414 124.632 120.400 -0.304 0.000 2.098 8 K HA 0.448 4.768 4.320 0.000 0.000 0.257 8 K C -2.285 174.304 176.600 -0.018 0.000 0.999 8 K CA -1.538 54.654 56.287 -0.159 0.000 0.924 8 K CB 0.499 32.887 32.500 -0.186 0.000 1.028 8 K HN 0.524 nan 8.250 nan 0.000 0.466 9 P HA 0.065 nan 4.420 nan 0.000 0.271 9 P C -0.933 176.421 177.300 0.090 0.000 1.218 9 P CA 0.121 63.207 63.100 -0.024 0.000 0.780 9 P CB 0.210 31.868 31.700 -0.070 0.000 0.901 10 F N -1.497 118.427 119.950 -0.043 0.000 2.713 10 F HA 0.718 5.245 4.527 0.000 0.000 0.311 10 F C -1.379 174.418 175.800 -0.004 0.000 1.141 10 F CA -1.254 56.736 58.000 -0.017 0.000 0.939 10 F CB 2.050 41.054 39.000 0.007 0.000 1.325 10 F HN 0.200 nan 8.300 nan 0.000 0.453 11 K N 2.419 122.917 120.400 0.164 0.000 2.652 11 K HA 0.538 4.858 4.320 0.000 0.000 0.249 11 K C -2.152 174.544 176.600 0.161 0.000 0.986 11 K CA -0.488 55.832 56.287 0.055 0.000 0.867 11 K CB 1.250 33.740 32.500 -0.015 0.000 1.201 11 K HN 0.938 nan 8.250 nan 0.000 0.450 12 N N 1.542 120.360 118.700 0.198 0.000 2.357 12 N HA 0.281 5.021 4.740 0.000 0.000 0.284 12 N C -1.575 173.960 175.510 0.042 0.000 1.236 12 N CA -0.855 52.277 53.050 0.136 0.000 0.774 12 N CB 1.701 40.309 38.487 0.202 0.000 1.534 12 N HN 0.350 nan 8.380 nan 0.000 0.478 13 Q N 0.662 120.411 119.800 -0.085 0.000 2.259 13 Q HA 0.764 5.104 4.340 0.000 0.000 0.249 13 Q C -0.796 175.134 176.000 -0.116 0.000 0.914 13 Q CA -0.484 55.154 55.803 -0.276 0.000 0.904 13 Q CB 1.738 29.973 28.738 -0.838 0.000 1.213 13 Q HN 0.700 nan 8.270 nan 0.000 0.428 14 A N 1.800 124.611 122.820 -0.015 0.000 2.527 14 A HA 0.743 5.063 4.320 0.000 0.000 0.293 14 A C -1.703 176.081 177.584 0.334 0.000 1.117 14 A CA -0.668 51.488 52.037 0.199 0.000 0.723 14 A CB 1.340 20.462 19.000 0.203 0.000 1.313 14 A HN 0.593 nan 8.150 nan 0.000 0.411 15 F N 0.997 121.120 119.950 0.288 0.000 2.458 15 F HA 0.730 5.257 4.527 0.000 0.000 0.336 15 F C -0.115 175.729 175.800 0.073 0.000 1.114 15 F CA -0.309 57.878 58.000 0.312 0.000 0.987 15 F CB 1.290 40.505 39.000 0.358 0.000 1.130 15 F HN 0.541 nan 8.300 nan 0.000 0.458 16 K N 5.405 125.349 120.400 -0.761 0.000 2.619 16 K HA 0.227 4.547 4.320 0.000 0.000 0.251 16 K C -0.944 175.191 176.600 -0.774 0.000 0.987 16 K CA -0.609 55.308 56.287 -0.616 0.000 0.844 16 K CB 0.771 33.123 32.500 -0.247 0.000 1.237 16 K HN 0.807 nan 8.250 nan 0.000 0.447 17 N N 2.984 121.247 118.700 -0.728 0.000 2.686 17 N HA -0.231 4.509 4.740 0.000 0.000 0.261 17 N C 0.535 175.751 175.510 -0.490 0.000 1.001 17 N CA 1.752 54.516 53.050 -0.476 0.000 0.764 17 N CB -1.022 37.316 38.487 -0.248 0.000 0.898 17 N HN 1.131 nan 8.380 nan 0.000 0.544 18 G N -0.838 107.534 108.800 -0.714 0.000 2.179 18 G HA2 -0.326 3.634 3.960 0.000 0.000 0.260 18 G HA3 -0.326 3.634 3.960 0.000 0.000 0.260 18 G C -0.116 174.527 174.900 -0.429 0.000 0.977 18 G CA 0.950 45.831 45.100 -0.363 0.000 0.641 18 G HN 0.855 nan 8.290 nan 0.000 0.533 19 E N -0.792 119.034 120.200 -0.625 0.000 2.416 19 E HA 0.737 5.088 4.350 0.000 0.000 0.273 19 E C -1.263 175.162 176.600 -0.292 0.000 0.935 19 E CA -1.432 54.719 56.400 -0.414 0.000 0.784 19 E CB 1.185 30.755 29.700 -0.217 0.000 1.301 19 E HN 0.010 nan 8.360 nan 0.000 0.454 20 F N 1.513 121.462 119.950 -0.001 0.000 2.410 20 F HA 0.482 5.009 4.527 0.000 0.000 0.349 20 F C 0.390 176.174 175.800 -0.027 0.000 1.117 20 F CA -1.114 56.910 58.000 0.039 0.000 1.104 20 F CB 0.863 39.943 39.000 0.134 0.000 1.122 20 F HN 0.439 nan 8.300 nan 0.000 0.483 21 I N -0.993 119.669 120.570 0.152 0.000 3.145 21 I HA 0.663 4.833 4.170 0.000 0.000 0.313 21 I C -1.051 175.085 176.117 0.031 0.000 1.122 21 I CA -1.096 60.245 61.300 0.068 0.000 0.987 21 I CB 2.475 40.504 38.000 0.047 0.000 1.236 21 I HN 0.502 nan 8.210 nan 0.000 0.453 22 E N 2.371 122.584 120.200 0.022 0.000 2.179 22 E HA 0.632 4.982 4.350 0.000 0.000 0.275 22 E C -1.715 174.913 176.600 0.047 0.000 0.945 22 E CA -0.746 55.659 56.400 0.009 0.000 0.792 22 E CB 2.094 31.786 29.700 -0.013 0.000 1.125 22 E HN 0.563 nan 8.360 nan 0.000 0.397 23 V N 3.493 123.458 119.914 0.085 0.000 2.604 23 V HA 0.530 4.650 4.120 0.000 0.000 0.305 23 V C 0.127 176.222 176.094 0.002 0.000 1.043 23 V CA -0.520 61.853 62.300 0.123 0.000 0.888 23 V CB 1.598 33.587 31.823 0.276 0.000 0.995 23 V HN 0.931 nan 8.190 nan 0.000 0.429 24 T N -0.665 113.734 114.554 -0.259 0.000 2.838 24 T HA 0.385 4.735 4.350 0.000 0.000 0.292 24 T C 0.765 174.871 174.700 -0.990 0.000 1.113 24 T CA -0.137 61.479 62.100 -0.808 0.000 1.008 24 T CB 1.991 70.600 68.868 -0.430 0.000 1.259 24 T HN 0.682 nan 8.240 nan 0.000 0.520 25 E N 0.835 120.320 120.200 -1.192 0.000 2.265 25 E HA -0.163 4.187 4.350 0.000 0.000 0.196 25 E C 1.301 177.791 176.600 -0.185 0.000 0.996 25 E CA 1.125 57.246 56.400 -0.465 0.000 0.832 25 E CB -0.364 29.187 29.700 -0.248 0.000 0.756 25 E HN 0.621 nan 8.360 nan 0.000 0.491 26 K N 1.220 121.493 120.400 -0.211 0.000 2.103 26 K HA -0.103 4.217 4.320 0.000 0.000 0.207 26 K C 1.781 178.356 176.600 -0.042 0.000 1.048 26 K CA 1.570 57.796 56.287 -0.102 0.000 0.930 26 K CB -0.153 32.287 32.500 -0.099 0.000 0.716 26 K HN 0.186 nan 8.250 nan 0.000 0.444 27 D N -0.502 119.875 120.400 -0.038 0.000 2.310 27 D HA -0.090 4.550 4.640 0.000 0.000 0.212 27 D C 1.423 177.795 176.300 0.120 0.000 0.965 27 D CA 1.579 55.611 54.000 0.053 0.000 0.879 27 D CB 0.098 40.952 40.800 0.090 0.000 0.921 27 D HN 0.446 nan 8.370 nan 0.000 0.510 28 T N -2.495 112.122 114.554 0.106 0.000 3.044 28 T HA 0.077 4.427 4.350 0.000 0.000 0.250 28 T C 0.789 175.550 174.700 0.102 0.000 1.081 28 T CA -0.301 61.899 62.100 0.166 0.000 1.040 28 T CB 0.291 69.307 68.868 0.247 0.000 0.962 28 T HN -0.110 nan 8.240 nan 0.000 0.506 29 E N 1.143 121.374 120.200 0.050 0.000 2.465 29 E HA 0.393 4.743 4.350 0.000 0.000 0.260 29 E C 1.188 177.796 176.600 0.013 0.000 0.980 29 E CA 0.950 57.358 56.400 0.014 0.000 0.927 29 E CB 0.025 29.721 29.700 -0.006 0.000 0.934 29 E HN 0.554 nan 8.360 nan 0.000 0.459 30 G N 3.464 112.256 108.800 -0.014 0.000 2.159 30 G HA2 -0.292 3.668 3.960 0.000 0.000 0.256 30 G HA3 -0.292 3.668 3.960 0.000 0.000 0.256 30 G C 0.075 174.981 174.900 0.010 0.000 0.977 30 G CA -0.006 45.088 45.100 -0.010 0.000 0.652 30 G HN 0.453 nan 8.290 nan 0.000 0.531 31 R N -1.691 118.816 120.500 0.013 0.000 2.808 31 R HA 0.497 4.837 4.340 0.000 0.000 0.272 31 R C -0.953 175.366 176.300 0.032 0.000 0.995 31 R CA -0.946 55.201 56.100 0.078 0.000 0.917 31 R CB 1.051 31.438 30.300 0.145 0.000 1.217 31 R HN 0.091 nan 8.270 nan 0.000 0.471 32 W N 0.785 122.151 121.300 0.111 0.000 2.272 32 W HA 0.271 4.931 4.660 0.000 0.000 0.318 32 W C 0.087 176.704 176.519 0.164 0.000 1.255 32 W CA 0.520 57.943 57.345 0.130 0.000 1.200 32 W CB 1.256 30.775 29.460 0.099 0.000 1.170 32 W HN 0.290 nan 8.180 nan 0.000 0.549 33 S N 1.335 117.273 115.700 0.396 0.000 2.548 33 S HA 0.676 5.146 4.470 0.000 0.000 0.286 33 S C -1.247 173.567 174.600 0.357 0.000 1.098 33 S CA -0.848 57.569 58.200 0.363 0.000 0.930 33 S CB 1.868 65.314 63.200 0.411 0.000 1.070 33 S HN 0.130 nan 8.310 nan 0.000 0.480 34 V N 2.927 122.959 119.914 0.198 0.000 2.487 34 V HA 0.507 4.627 4.120 0.000 0.000 0.298 34 V C -1.494 174.613 176.094 0.022 0.000 1.028 34 V CA -0.525 61.896 62.300 0.202 0.000 0.860 34 V CB 1.073 32.971 31.823 0.125 0.000 0.991 34 V HN 0.822 nan 8.190 nan 0.000 0.427 35 F N 5.092 125.139 119.950 0.161 0.000 2.361 35 F HA 0.478 5.005 4.527 0.000 0.000 0.364 35 F C -0.240 175.577 175.800 0.028 0.000 1.117 35 F CA -0.566 57.393 58.000 -0.067 0.000 1.071 35 F CB 1.170 39.910 39.000 -0.435 0.000 1.188 35 F HN 0.404 nan 8.300 nan 0.000 0.464 36 F N 5.243 125.128 119.950 -0.108 0.000 2.313 36 F HA 0.478 5.005 4.527 0.000 0.000 0.369 36 F C -0.848 174.957 175.800 0.009 0.000 1.109 36 F CA -1.039 56.965 58.000 0.008 0.000 1.132 36 F CB 0.014 38.980 39.000 -0.056 0.000 1.291 36 F HN 0.174 nan 8.300 nan 0.000 0.496 37 F N 5.310 125.223 119.950 -0.063 0.000 2.379 37 F HA 0.460 4.987 4.527 0.000 0.000 0.332 37 F C -0.416 175.401 175.800 0.028 0.000 1.096 37 F CA -0.450 57.551 58.000 0.002 0.000 1.105 37 F CB 0.936 39.921 39.000 -0.025 0.000 1.189 37 F HN 0.416 nan 8.300 nan 0.000 0.515 38 Y N 0.425 120.834 120.300 0.182 0.000 2.581 38 Y HA 0.492 5.042 4.550 0.000 0.000 0.337 38 Y C -2.791 173.198 175.900 0.148 0.000 1.108 38 Y CA -2.685 55.497 58.100 0.137 0.000 1.033 38 Y CB 0.852 39.427 38.460 0.191 0.000 1.318 38 Y HN 0.219 nan 8.280 nan 0.000 0.459 39 P HA 0.018 nan 4.420 nan 0.000 0.213 39 P C -0.360 176.938 177.300 -0.003 0.000 1.170 39 P CA 2.694 65.829 63.100 0.058 0.000 0.898 39 P CB 0.170 31.934 31.700 0.107 0.000 0.787 40 A N -1.996 120.888 122.820 0.106 0.000 2.605 40 A HA 0.436 4.756 4.320 0.000 0.000 0.294 40 A C -1.435 176.155 177.584 0.010 0.000 1.062 40 A CA -0.631 51.423 52.037 0.029 0.000 0.682 40 A CB 0.490 19.480 19.000 -0.017 0.000 1.278 40 A HN -0.158 nan 8.150 nan 0.000 0.410 41 D N -0.067 120.223 120.400 -0.183 0.000 2.368 41 D HA 0.507 5.147 4.640 0.000 0.000 0.240 41 D C 0.314 175.958 176.300 -1.094 0.000 1.169 41 D CA 0.634 54.018 54.000 -1.028 0.000 0.906 41 D CB -0.181 40.098 40.800 -0.868 0.000 1.187 41 D HN 0.555 nan 8.370 nan 0.000 0.435 42 F N -2.153 116.666 119.950 -1.886 0.000 3.074 42 F HA -0.287 4.240 4.527 0.000 0.000 0.289 42 F C 1.129 176.572 175.800 -0.595 0.000 0.863 42 F CA 0.543 57.981 58.000 -0.937 0.000 1.121 42 F CB -2.215 36.424 39.000 -0.601 0.000 1.169 42 F HN 0.304 nan 8.300 nan 0.000 0.570 43 T N -3.600 110.681 114.554 -0.456 0.000 2.849 43 T HA 0.694 5.044 4.350 0.000 0.000 0.272 43 T C 0.773 175.044 174.700 -0.716 0.000 1.046 43 T CA -0.008 61.656 62.100 -0.727 0.000 0.983 43 T CB 0.674 69.324 68.868 -0.364 0.000 1.721 43 T HN -0.083 nan 8.240 nan 0.000 0.594 44 F N -0.914 119.126 119.950 0.150 0.000 2.479 44 F HA 0.319 4.846 4.527 0.000 0.000 0.280 44 F C 2.575 178.457 175.800 0.136 0.000 0.982 44 F CA -0.237 57.846 58.000 0.138 0.000 1.276 44 F CB -0.993 38.067 39.000 0.101 0.000 1.137 44 F HN 0.228 nan 8.300 nan 0.000 0.660 45 V N -0.345 119.745 119.914 0.293 0.000 2.379 45 V HA -0.180 3.940 4.120 0.000 0.000 0.245 45 V C 2.286 178.492 176.094 0.186 0.000 1.044 45 V CA 1.979 64.408 62.300 0.215 0.000 1.036 45 V CB -0.883 31.057 31.823 0.194 0.000 0.664 45 V HN 0.294 nan 8.190 nan 0.000 0.453 46 S N 0.527 116.346 115.700 0.198 0.000 2.368 46 S HA -0.175 4.295 4.470 0.000 0.000 0.226 46 S C -0.010 174.650 174.600 0.101 0.000 1.044 46 S CA 2.258 60.565 58.200 0.179 0.000 1.062 46 S CB -1.590 61.754 63.200 0.240 0.000 0.931 46 S HN 0.506 nan 8.310 nan 0.000 0.440 47 P HA -0.138 nan 4.420 nan 0.000 0.215 47 P C 1.974 179.242 177.300 -0.053 0.000 1.157 47 P CA 1.964 65.054 63.100 -0.017 0.000 0.874 47 P CB -0.534 31.225 31.700 0.099 0.000 0.790 48 T N -2.926 111.649 114.554 0.034 0.000 2.833 48 T HA -0.146 4.205 4.350 0.000 0.000 0.269 48 T C 1.690 176.407 174.700 0.028 0.000 1.054 48 T CA 1.199 63.316 62.100 0.028 0.000 1.135 48 T CB -0.839 68.070 68.868 0.068 0.000 0.869 48 T HN 0.199 nan 8.240 nan 0.000 0.466 49 E N 0.946 121.188 120.200 0.070 0.000 2.046 49 E HA 0.052 4.402 4.350 0.000 0.000 0.190 49 E C 2.287 178.851 176.600 -0.060 0.000 0.982 49 E CA 1.051 57.520 56.400 0.115 0.000 0.800 49 E CB -0.285 29.620 29.700 0.341 0.000 0.756 49 E HN 0.473 nan 8.360 nan 0.000 0.449 50 L N 0.442 121.603 121.223 -0.103 0.000 2.083 50 L HA -0.121 4.220 4.340 0.000 0.000 0.209 50 L C 2.546 179.323 176.870 -0.155 0.000 1.083 50 L CA 1.241 55.964 54.840 -0.195 0.000 0.752 50 L CB -0.599 41.294 42.059 -0.277 0.000 0.899 50 L HN 0.227 nan 8.230 nan 0.000 0.433 51 G N -0.602 108.106 108.800 -0.155 0.000 2.402 51 G HA2 -0.292 3.668 3.960 0.000 0.000 0.216 51 G HA3 -0.292 3.668 3.960 0.000 0.000 0.216 51 G C 1.250 176.109 174.900 -0.068 0.000 1.162 51 G CA 0.815 45.836 45.100 -0.131 0.000 0.777 51 G HN 0.327 nan 8.290 nan 0.000 0.539 52 D N 0.502 120.878 120.400 -0.040 0.000 2.116 52 D HA -0.132 4.508 4.640 0.000 0.000 0.193 52 D C 2.630 178.983 176.300 0.088 0.000 0.998 52 D CA 1.126 55.144 54.000 0.031 0.000 0.836 52 D CB -0.376 40.453 40.800 0.048 0.000 0.951 52 D HN 0.157 nan 8.370 nan 0.000 0.449 53 V N 0.839 120.718 119.914 -0.058 0.000 2.343 53 V HA -0.191 3.929 4.120 0.000 0.000 0.247 53 V C 2.643 178.790 176.094 0.088 0.000 1.051 53 V CA 1.740 63.985 62.300 -0.092 0.000 1.036 53 V CB -0.924 30.614 31.823 -0.475 0.000 0.654 53 V HN 0.329 nan 8.190 nan 0.000 0.451 54 A N -0.077 122.804 122.820 0.102 0.000 1.933 54 A HA -0.249 4.071 4.320 0.000 0.000 0.218 54 A C 1.931 179.564 177.584 0.081 0.000 1.175 54 A CA 1.924 54.026 52.037 0.108 0.000 0.628 54 A CB -0.586 18.372 19.000 -0.071 0.000 0.814 54 A HN 0.549 nan 8.150 nan 0.000 0.444 55 D N -0.923 119.476 120.400 -0.003 0.000 2.309 55 D HA -0.098 4.542 4.640 0.000 0.000 0.212 55 D C 1.019 177.206 176.300 -0.189 0.000 0.968 55 D CA 0.954 54.887 54.000 -0.111 0.000 0.882 55 D CB -0.272 40.413 40.800 -0.191 0.000 0.918 55 D HN 0.636 nan 8.370 nan 0.000 0.503 56 H N -1.533 117.558 119.070 0.035 0.000 2.652 56 H HA 0.010 4.566 4.556 0.000 0.000 0.274 56 H C 1.181 176.550 175.328 0.069 0.000 1.021 56 H CA -0.233 55.830 56.048 0.026 0.000 1.187 56 H CB 0.371 30.130 29.762 -0.004 0.000 1.505 56 H HN 0.123 nan 8.280 nan 0.000 0.530 57 Y N 2.671 123.008 120.300 0.063 0.000 2.207 57 Y HA -0.196 4.354 4.550 0.000 0.000 0.287 57 Y C 2.127 178.038 175.900 0.019 0.000 1.156 57 Y CA 1.328 59.455 58.100 0.046 0.000 1.182 57 Y CB 0.257 38.774 38.460 0.096 0.000 0.979 57 Y HN 0.074 nan 8.280 nan 0.000 0.521 58 E N 0.156 120.324 120.200 -0.054 0.000 2.051 58 E HA -0.255 4.095 4.350 0.000 0.000 0.192 58 E C 2.150 178.674 176.600 -0.125 0.000 0.991 58 E CA 1.473 57.790 56.400 -0.139 0.000 0.799 58 E CB -0.442 29.221 29.700 -0.062 0.000 0.748 58 E HN 0.718 nan 8.360 nan 0.000 0.449 59 E N 0.839 121.010 120.200 -0.049 0.000 2.110 59 E HA -0.163 4.187 4.350 0.000 0.000 0.193 59 E C 2.285 178.855 176.600 -0.052 0.000 0.988 59 E CA 0.611 56.995 56.400 -0.028 0.000 0.804 59 E CB -0.055 29.666 29.700 0.036 0.000 0.745 59 E HN 0.152 nan 8.360 nan 0.000 0.458 60 L N 0.660 121.847 121.223 -0.060 0.000 2.056 60 L HA -0.203 4.137 4.340 0.000 0.000 0.207 60 L C 2.854 179.645 176.870 -0.132 0.000 1.078 60 L CA 1.038 55.835 54.840 -0.071 0.000 0.749 60 L CB -0.393 41.652 42.059 -0.024 0.000 0.901 60 L HN 0.169 nan 8.230 nan 0.000 0.433 61 Q N 0.270 119.910 119.800 -0.266 0.000 2.124 61 Q HA -0.228 4.112 4.340 0.000 0.000 0.202 61 Q C 2.212 178.131 176.000 -0.134 0.000 0.977 61 Q CA 1.476 57.122 55.803 -0.262 0.000 0.850 61 Q CB -0.186 28.301 28.738 -0.418 0.000 0.901 61 Q HN 0.457 nan 8.270 nan 0.000 0.429 62 K N 0.271 120.603 120.400 -0.113 0.000 2.209 62 K HA -0.030 4.290 4.320 0.000 0.000 0.204 62 K C 1.816 178.388 176.600 -0.047 0.000 1.048 62 K CA 0.584 56.830 56.287 -0.067 0.000 0.940 62 K CB 0.048 32.515 32.500 -0.055 0.000 0.729 62 K HN 0.132 nan 8.250 nan 0.000 0.451 63 L N -0.414 120.776 121.223 -0.056 0.000 2.591 63 L HA 0.132 4.472 4.340 0.000 0.000 0.228 63 L C 0.858 177.710 176.870 -0.031 0.000 1.133 63 L CA 0.170 54.975 54.840 -0.058 0.000 0.880 63 L CB 0.039 42.045 42.059 -0.087 0.000 1.033 63 L HN 0.383 nan 8.230 nan 0.000 0.450 64 G N 0.633 109.433 108.800 -0.001 0.000 2.176 64 G HA2 -0.240 3.720 3.960 0.000 0.000 0.252 64 G HA3 -0.240 3.720 3.960 0.000 0.000 0.252 64 G C 0.032 175.013 174.900 0.136 0.000 1.024 64 G CA 0.112 45.253 45.100 0.067 0.000 0.755 64 G HN 0.140 nan 8.290 nan 0.000 0.507 65 V N 0.982 120.944 119.914 0.079 0.000 2.394 65 V HA 0.464 4.584 4.120 0.000 0.000 0.282 65 V C -0.016 176.124 176.094 0.076 0.000 1.031 65 V CA -1.006 61.379 62.300 0.141 0.000 0.881 65 V CB 1.691 33.573 31.823 0.098 0.000 0.982 65 V HN 0.255 nan 8.190 nan 0.000 0.451 66 D N 2.841 123.304 120.400 0.105 0.000 2.253 66 D HA 0.582 5.222 4.640 0.000 0.000 0.249 66 D C -0.568 175.647 176.300 -0.141 0.000 1.049 66 D CA -0.128 53.859 54.000 -0.022 0.000 0.929 66 D CB 2.472 43.256 40.800 -0.027 0.000 1.176 66 D HN 0.260 nan 8.370 nan 0.000 0.437 67 V N 1.919 121.617 119.914 -0.359 0.000 2.588 67 V HA 0.325 4.445 4.120 0.000 0.000 0.304 67 V C -1.244 174.382 176.094 -0.780 0.000 1.042 67 V CA -0.720 61.283 62.300 -0.496 0.000 0.877 67 V CB 1.349 32.791 31.823 -0.635 0.000 0.996 67 V HN 0.397 nan 8.190 nan 0.000 0.425 68 Y N 2.180 122.234 120.300 -0.410 0.000 2.332 68 Y HA 0.503 5.053 4.550 0.000 0.000 0.326 68 Y C 0.594 176.343 175.900 -0.252 0.000 0.978 68 Y CA -0.701 57.201 58.100 -0.330 0.000 1.205 68 Y CB 1.992 40.130 38.460 -0.536 0.000 1.131 68 Y HN 0.659 nan 8.280 nan 0.000 0.462 69 S N 1.796 117.533 115.700 0.060 0.000 2.584 69 S HA 0.818 5.288 4.470 0.000 0.000 0.273 69 S C -0.593 174.073 174.600 0.109 0.000 1.311 69 S CA -0.575 57.740 58.200 0.191 0.000 1.034 69 S CB 1.457 64.875 63.200 0.363 0.000 0.939 69 S HN 0.342 nan 8.310 nan 0.000 0.513 70 V N 2.056 121.976 119.914 0.011 0.000 2.686 70 V HA 0.818 4.938 4.120 0.000 0.000 0.306 70 V C -0.217 175.720 176.094 -0.262 0.000 1.065 70 V CA -0.442 61.746 62.300 -0.185 0.000 0.894 70 V CB 1.578 32.988 31.823 -0.689 0.000 1.004 70 V HN 1.241 nan 8.190 nan 0.000 0.424 71 S N 1.112 116.696 115.700 -0.192 0.000 2.607 71 S HA 0.455 4.925 4.470 0.000 0.000 0.273 71 S C 0.469 175.047 174.600 -0.036 0.000 1.148 71 S CA 0.126 58.124 58.200 -0.336 0.000 0.833 71 S CB 1.954 64.713 63.200 -0.736 0.000 1.130 71 S HN 1.076 nan 8.310 nan 0.000 0.470 72 T N -1.269 113.262 114.554 -0.038 0.000 3.194 72 T HA 0.177 4.528 4.350 0.000 0.000 0.251 72 T C 0.062 174.755 174.700 -0.011 0.000 1.132 72 T CA 0.044 62.147 62.100 0.005 0.000 1.028 72 T CB -0.751 68.121 68.868 0.007 0.000 0.976 72 T HN 0.588 nan 8.240 nan 0.000 0.535 73 D N 2.907 123.290 120.400 -0.027 0.000 2.377 73 D HA 0.230 4.870 4.640 0.000 0.000 0.245 73 D C 0.823 177.002 176.300 -0.201 0.000 1.196 73 D CA 0.111 54.054 54.000 -0.094 0.000 0.962 73 D CB 1.293 42.034 40.800 -0.098 0.000 1.127 73 D HN 0.461 nan 8.370 nan 0.000 0.471 74 T N -2.084 112.329 114.554 -0.235 0.000 2.847 74 T HA 0.064 4.414 4.350 0.000 0.000 0.279 74 T C 1.506 175.899 174.700 -0.512 0.000 0.984 74 T CA -0.513 61.427 62.100 -0.267 0.000 0.988 74 T CB 0.726 69.487 68.868 -0.178 0.000 1.040 74 T HN 0.454 nan 8.240 nan 0.000 0.528 75 H N -0.051 118.704 119.070 -0.526 0.000 2.495 75 H HA 0.011 4.567 4.556 0.000 0.000 0.287 75 H C 1.542 176.697 175.328 -0.290 0.000 1.033 75 H CA 0.891 56.713 56.048 -0.376 0.000 1.307 75 H CB -0.789 28.710 29.762 -0.438 0.000 1.401 75 H HN 0.676 nan 8.280 nan 0.000 0.555 76 F N 1.893 121.469 119.950 -0.624 0.000 2.146 76 F HA -0.110 4.417 4.527 0.000 0.000 0.298 76 F C 2.746 178.506 175.800 -0.067 0.000 1.096 76 F CA 1.295 59.133 58.000 -0.271 0.000 1.275 76 F CB -0.433 38.386 39.000 -0.303 0.000 1.008 76 F HN 0.091 nan 8.300 nan 0.000 0.480 77 T N -1.335 113.247 114.554 0.046 0.000 2.708 77 T HA -0.224 4.126 4.350 0.000 0.000 0.266 77 T C 1.522 176.296 174.700 0.124 0.000 1.037 77 T CA 1.882 64.039 62.100 0.095 0.000 1.146 77 T CB -0.694 68.175 68.868 0.002 0.000 0.865 77 T HN 0.424 nan 8.240 nan 0.000 0.435 78 H N 0.526 119.658 119.070 0.103 0.000 2.387 78 H HA -0.031 4.526 4.556 0.000 0.000 0.299 78 H C 2.514 177.736 175.328 -0.177 0.000 1.099 78 H CA 1.235 57.338 56.048 0.092 0.000 1.315 78 H CB 0.069 29.937 29.762 0.176 0.000 1.380 78 H HN 0.237 nan 8.280 nan 0.000 0.513 79 K N 1.091 121.385 120.400 -0.177 0.000 2.025 79 K HA -0.116 4.204 4.320 0.000 0.000 0.207 79 K C 2.452 178.953 176.600 -0.164 0.000 1.049 79 K CA 1.029 56.932 56.287 -0.640 0.000 0.933 79 K CB -0.138 32.279 32.500 -0.139 0.000 0.714 79 K HN 0.244 nan 8.250 nan 0.000 0.438 80 A N 0.562 123.441 122.820 0.099 0.000 1.933 80 A HA -0.187 4.133 4.320 0.000 0.000 0.218 80 A C 1.858 179.645 177.584 0.339 0.000 1.175 80 A CA 1.329 53.505 52.037 0.231 0.000 0.628 80 A CB -0.943 18.252 19.000 0.324 0.000 0.814 80 A HN 0.700 nan 8.150 nan 0.000 0.444 81 W N 0.022 121.325 121.300 0.004 0.000 2.418 81 W HA -0.104 4.556 4.660 0.000 0.000 0.292 81 W C 2.030 178.478 176.519 -0.119 0.000 1.213 81 W CA 1.393 58.610 57.345 -0.213 0.000 1.283 81 W CB -0.871 28.196 29.460 -0.654 0.000 1.119 81 W HN 0.635 nan 8.180 nan 0.000 0.542 82 H N -0.934 118.057 119.070 -0.131 0.000 2.421 82 H HA -0.085 4.471 4.556 0.000 0.000 0.298 82 H C 2.228 177.485 175.328 -0.118 0.000 1.087 82 H CA 2.444 58.351 56.048 -0.235 0.000 1.330 82 H CB 0.038 29.604 29.762 -0.327 0.000 1.388 82 H HN -0.083 nan 8.280 nan 0.000 0.526 83 S N -1.316 114.408 115.700 0.041 0.000 2.421 83 S HA -0.096 4.374 4.470 0.000 0.000 0.224 83 S C 2.179 176.806 174.600 0.044 0.000 1.035 83 S CA 0.741 58.970 58.200 0.049 0.000 0.953 83 S CB 0.015 63.267 63.200 0.087 0.000 0.810 83 S HN 0.633 nan 8.310 nan 0.000 0.497 84 S N 0.542 116.313 115.700 0.119 0.000 2.501 84 S HA 0.167 4.637 4.470 0.000 0.000 0.220 84 S C 0.736 175.409 174.600 0.121 0.000 0.997 84 S CA -0.006 58.290 58.200 0.160 0.000 0.919 84 S CB 0.021 63.403 63.200 0.305 0.000 0.778 84 S HN 0.229 nan 8.310 nan 0.000 0.523 85 S N 0.176 115.885 115.700 0.015 0.000 2.473 85 S HA 0.395 4.865 4.470 0.000 0.000 0.307 85 S C 0.617 175.101 174.600 -0.194 0.000 1.094 85 S CA -0.670 57.486 58.200 -0.072 0.000 1.070 85 S CB 1.447 64.539 63.200 -0.180 0.000 1.019 85 S HN 0.356 nan 8.310 nan 0.000 0.480 86 E N 2.029 122.150 120.200 -0.131 0.000 2.106 86 E HA -0.121 4.229 4.350 0.000 0.000 0.192 86 E C 1.917 178.391 176.600 -0.211 0.000 0.984 86 E CA 1.761 58.072 56.400 -0.149 0.000 0.806 86 E CB -0.172 29.477 29.700 -0.085 0.000 0.750 86 E HN 0.913 nan 8.360 nan 0.000 0.458 87 T N -0.089 114.332 114.554 -0.223 0.000 2.857 87 T HA -0.060 4.290 4.350 0.000 0.000 0.266 87 T C 1.956 176.419 174.700 -0.394 0.000 1.048 87 T CA 0.453 62.401 62.100 -0.254 0.000 1.139 87 T CB -0.071 68.676 68.868 -0.200 0.000 0.874 87 T HN -0.055 nan 8.240 nan 0.000 0.455 88 I N 2.430 122.656 120.570 -0.573 0.000 2.394 88 I HA 0.066 4.236 4.170 0.000 0.000 0.251 88 I C 3.097 178.770 176.117 -0.740 0.000 1.136 88 I CA 0.915 61.763 61.300 -0.754 0.000 1.425 88 I CB -1.807 35.477 38.000 -1.192 0.000 1.079 88 I HN 0.411 nan 8.210 nan 0.000 0.425 89 A N 1.859 124.249 122.820 -0.718 0.000 2.024 89 A HA -0.208 4.112 4.320 0.000 0.000 0.220 89 A C 2.106 179.369 177.584 -0.535 0.000 1.164 89 A CA 1.596 53.120 52.037 -0.855 0.000 0.643 89 A CB -0.634 18.098 19.000 -0.446 0.000 0.806 89 A HN 0.630 nan 8.150 nan 0.000 0.451 90 K N -0.394 119.790 120.400 -0.360 0.000 2.487 90 K HA 0.253 4.573 4.320 0.000 0.000 0.192 90 K C -0.094 176.370 176.600 -0.227 0.000 1.027 90 K CA -0.059 56.095 56.287 -0.221 0.000 1.054 90 K CB -0.219 32.175 32.500 -0.176 0.000 0.824 90 K HN 0.423 nan 8.250 nan 0.000 0.510 91 I N 2.486 122.882 120.570 -0.290 0.000 2.396 91 I HA 0.033 4.203 4.170 0.000 0.000 0.289 91 I C 0.628 176.507 176.117 -0.396 0.000 1.056 91 I CA -0.082 60.912 61.300 -0.510 0.000 1.365 91 I CB 1.051 38.637 38.000 -0.689 0.000 1.407 91 I HN 0.163 nan 8.210 nan 0.000 0.509 92 K N 5.474 125.534 120.400 -0.566 0.000 2.374 92 K HA 0.120 4.440 4.320 0.000 0.000 0.202 92 K C -0.394 175.917 176.600 -0.482 0.000 1.040 92 K CA -0.136 55.936 56.287 -0.358 0.000 1.085 92 K CB 0.433 32.894 32.500 -0.065 0.000 0.873 92 K HN 0.529 nan 8.250 nan 0.000 0.539 93 Y N -0.666 119.225 120.300 -0.683 0.000 2.408 93 Y HA 0.652 5.203 4.550 0.000 0.000 0.324 93 Y C 0.176 175.873 175.900 -0.337 0.000 1.302 93 Y CA -2.213 55.511 58.100 -0.627 0.000 1.384 93 Y CB 0.182 38.112 38.460 -0.882 0.000 1.367 93 Y HN -0.199 nan 8.280 nan 0.000 0.525 94 A N 2.107 124.914 122.820 -0.022 0.000 2.450 94 A HA 0.454 4.774 4.320 0.000 0.000 0.255 94 A C -0.428 177.248 177.584 0.155 0.000 1.096 94 A CA -0.541 51.516 52.037 0.034 0.000 0.778 94 A CB -0.480 18.569 19.000 0.080 0.000 1.031 94 A HN 0.790 nan 8.150 nan 0.000 0.494 95 M N 3.932 123.621 119.600 0.149 0.000 2.055 95 M HA 0.315 4.796 4.480 0.000 0.000 0.346 95 M C -0.755 175.671 176.300 0.210 0.000 1.074 95 M CA 0.180 55.544 55.300 0.108 0.000 1.009 95 M CB 0.604 33.215 32.600 0.017 0.000 1.423 95 M HN 0.536 nan 8.290 nan 0.000 0.410 96 I N 2.144 122.832 120.570 0.197 0.000 2.441 96 I HA 0.284 4.454 4.170 0.000 0.000 0.287 96 I C 0.936 177.283 176.117 0.383 0.000 1.049 96 I CA -0.228 61.222 61.300 0.249 0.000 1.381 96 I CB 1.095 39.186 38.000 0.152 0.000 1.409 96 I HN 0.666 nan 8.210 nan 0.000 0.523 97 G N 3.306 112.301 108.800 0.325 0.000 2.322 97 G HA2 0.333 4.294 3.960 0.000 0.000 0.309 97 G HA3 0.333 4.294 3.960 0.000 0.000 0.309 97 G C -0.729 174.247 174.900 0.125 0.000 1.121 97 G CA -0.141 45.092 45.100 0.222 0.000 0.886 97 G HN 0.698 nan 8.290 nan 0.000 0.447 98 D N 2.390 122.849 120.400 0.098 0.000 2.739 98 D HA 0.279 4.919 4.640 0.000 0.000 0.335 98 D C -0.978 175.356 176.300 0.056 0.000 1.216 98 D CA -1.531 52.519 54.000 0.083 0.000 0.808 98 D CB 1.273 42.136 40.800 0.105 0.000 1.121 98 D HN 0.182 nan 8.370 nan 0.000 0.499 99 P HA -0.169 nan 4.420 nan 0.000 0.219 99 P C 1.284 178.603 177.300 0.032 0.000 1.146 99 P CA 1.212 64.329 63.100 0.028 0.000 0.808 99 P CB -0.014 31.702 31.700 0.027 0.000 0.779 100 T N -5.000 109.578 114.554 0.039 0.000 3.067 100 T HA 0.220 4.570 4.350 0.000 0.000 0.261 100 T C 1.683 176.403 174.700 0.034 0.000 1.110 100 T CA 0.889 63.009 62.100 0.035 0.000 1.113 100 T CB -1.144 67.747 68.868 0.037 0.000 0.917 100 T HN 0.246 nan 8.240 nan 0.000 0.499 101 G N 0.808 109.635 108.800 0.045 0.000 2.162 101 G HA2 -0.209 3.751 3.960 0.000 0.000 0.260 101 G HA3 -0.209 3.751 3.960 0.000 0.000 0.260 101 G C 1.121 176.048 174.900 0.046 0.000 0.976 101 G CA 0.388 45.515 45.100 0.045 0.000 0.655 101 G HN 1.054 nan 8.290 nan 0.000 0.533 102 A N -0.105 122.746 122.820 0.052 0.000 1.877 102 A HA 0.239 4.559 4.320 0.000 0.000 0.216 102 A C 2.385 180.004 177.584 0.058 0.000 1.186 102 A CA 1.854 53.919 52.037 0.046 0.000 0.620 102 A CB -0.361 18.672 19.000 0.055 0.000 0.822 102 A HN 0.921 nan 8.150 nan 0.000 0.443 103 L N -0.493 120.788 121.223 0.097 0.000 2.042 103 L HA -0.177 4.163 4.340 0.000 0.000 0.210 103 L C 2.649 179.650 176.870 0.217 0.000 1.076 103 L CA 2.181 57.092 54.840 0.118 0.000 0.749 103 L CB -0.601 41.503 42.059 0.075 0.000 0.893 103 L HN 0.410 nan 8.230 nan 0.000 0.432 104 T N -0.687 113.982 114.554 0.191 0.000 2.746 104 T HA -0.187 4.163 4.350 0.000 0.000 0.267 104 T C 1.895 176.551 174.700 -0.074 0.000 1.039 104 T CA 1.192 63.321 62.100 0.048 0.000 1.142 104 T CB -0.126 68.779 68.868 0.062 0.000 0.866 104 T HN 0.350 nan 8.240 nan 0.000 0.444 105 R N 0.927 121.410 120.500 -0.029 0.000 2.148 105 R HA 0.063 4.403 4.340 0.000 0.000 0.223 105 R C 2.215 178.460 176.300 -0.092 0.000 1.088 105 R CA 0.700 56.766 56.100 -0.056 0.000 0.985 105 R CB -0.157 30.122 30.300 -0.035 0.000 0.880 105 R HN 0.289 nan 8.270 nan 0.000 0.451 106 N N 0.402 119.043 118.700 -0.099 0.000 2.166 106 N HA -0.128 4.612 4.740 0.000 0.000 0.186 106 N C 0.782 176.046 175.510 -0.410 0.000 1.019 106 N CA 1.241 54.147 53.050 -0.239 0.000 0.856 106 N CB -0.105 38.214 38.487 -0.281 0.000 0.993 106 N HN 0.136 nan 8.380 nan 0.000 0.426 107 F N 0.627 120.352 119.950 -0.376 0.000 2.664 107 F HA 0.087 4.614 4.527 0.000 0.000 0.301 107 F C 0.376 175.984 175.800 -0.319 0.000 1.126 107 F CA -0.486 57.185 58.000 -0.548 0.000 1.373 107 F CB -0.364 38.026 39.000 -1.018 0.000 1.042 107 F HN -0.079 nan 8.300 nan 0.000 0.535 108 D N 1.595 121.938 120.400 -0.094 0.000 2.704 108 D HA -0.330 4.310 4.640 0.000 0.000 0.232 108 D C 0.372 176.651 176.300 -0.035 0.000 1.183 108 D CA 0.825 54.797 54.000 -0.048 0.000 0.647 108 D CB -1.226 39.567 40.800 -0.013 0.000 1.013 108 D HN 0.510 nan 8.370 nan 0.000 0.415 109 N N -0.174 118.455 118.700 -0.119 0.000 2.305 109 N HA 0.081 4.821 4.740 0.000 0.000 0.248 109 N C -0.352 175.073 175.510 -0.142 0.000 1.290 109 N CA -0.608 52.346 53.050 -0.160 0.000 0.873 109 N CB 0.124 38.377 38.487 -0.390 0.000 1.261 109 N HN 0.176 nan 8.380 nan 0.000 0.504 110 M N 1.810 121.357 119.600 -0.088 0.000 2.144 110 M HA 0.283 4.763 4.480 0.000 0.000 0.356 110 M C -0.484 175.797 176.300 -0.030 0.000 1.217 110 M CA -0.157 55.112 55.300 -0.053 0.000 1.087 110 M CB 0.501 33.078 32.600 -0.038 0.000 1.609 110 M HN -0.093 nan 8.290 nan 0.000 0.467 111 R N 3.990 124.479 120.500 -0.018 0.000 2.419 111 R HA 0.118 4.458 4.340 0.000 0.000 0.305 111 R C 0.566 176.863 176.300 -0.005 0.000 1.242 111 R CA -0.455 55.641 56.100 -0.007 0.000 1.105 111 R CB 0.143 30.445 30.300 0.002 0.000 1.116 111 R HN 0.677 nan 8.270 nan 0.000 0.523 112 E N 1.909 122.105 120.200 -0.007 0.000 2.147 112 E HA -0.235 4.115 4.350 0.000 0.000 0.199 112 E C 1.103 177.703 176.600 -0.000 0.000 1.005 112 E CA 1.725 58.122 56.400 -0.004 0.000 0.810 112 E CB 0.095 29.792 29.700 -0.006 0.000 0.736 112 E HN 0.652 nan 8.360 nan 0.000 0.460 113 D N -0.359 120.042 120.400 0.002 0.000 2.347 113 D HA -0.104 4.536 4.640 0.000 0.000 0.215 113 D C 1.178 177.483 176.300 0.007 0.000 0.976 113 D CA 0.674 54.677 54.000 0.005 0.000 0.884 113 D CB -0.215 40.589 40.800 0.006 0.000 0.915 113 D HN 0.256 nan 8.370 nan 0.000 0.526 114 E N -0.829 119.376 120.200 0.008 0.000 2.465 114 E HA 0.241 4.591 4.350 0.000 0.000 0.209 114 E C 1.108 177.713 176.600 0.008 0.000 0.951 114 E CA 0.257 56.663 56.400 0.011 0.000 0.997 114 E CB 0.659 30.368 29.700 0.016 0.000 1.025 114 E HN 0.296 nan 8.360 nan 0.000 0.500 115 G N 2.027 110.830 108.800 0.005 0.000 2.179 115 G HA2 -0.278 3.682 3.960 0.000 0.000 0.257 115 G HA3 -0.278 3.682 3.960 0.000 0.000 0.257 115 G C 0.003 174.906 174.900 0.004 0.000 1.010 115 G CA 0.489 45.592 45.100 0.004 0.000 0.736 115 G HN 0.131 nan 8.290 nan 0.000 0.513 116 L N -0.684 120.541 121.223 0.004 0.000 2.341 116 L HA 0.840 5.180 4.340 0.000 0.000 0.267 116 L C 0.706 177.578 176.870 0.002 0.000 1.009 116 L CA -0.874 53.967 54.840 0.002 0.000 0.819 116 L CB 1.995 44.059 42.059 0.009 0.000 1.323 116 L HN 0.239 nan 8.230 nan 0.000 0.425 117 A N 0.798 123.622 122.820 0.006 0.000 2.304 117 A HA 0.357 4.677 4.320 0.000 0.000 0.271 117 A C -0.372 177.222 177.584 0.016 0.000 1.091 117 A CA -0.457 51.586 52.037 0.009 0.000 0.812 117 A CB 0.267 19.328 19.000 0.101 0.000 1.056 117 A HN 0.738 nan 8.150 nan 0.000 0.489 118 D N -0.244 120.148 120.400 -0.013 0.000 2.411 118 D HA 0.164 4.804 4.640 0.000 0.000 0.251 118 D C -0.001 176.318 176.300 0.032 0.000 1.201 118 D CA -0.078 53.925 54.000 0.005 0.000 0.996 118 D CB 0.556 41.344 40.800 -0.020 0.000 1.101 118 D HN 0.459 nan 8.370 nan 0.000 0.504 119 R N 0.240 120.751 120.500 0.019 0.000 2.893 119 R HA 0.401 4.741 4.340 0.000 0.000 0.243 119 R C -0.911 175.342 176.300 -0.078 0.000 1.481 119 R CA -0.191 55.905 56.100 -0.007 0.000 1.250 119 R CB -0.173 30.136 30.300 0.014 0.000 1.213 119 R HN 0.302 nan 8.270 nan 0.000 0.609 120 A N 1.740 124.518 122.820 -0.070 0.000 2.401 120 A HA 0.627 4.947 4.320 0.000 0.000 0.310 120 A C -0.705 176.814 177.584 -0.108 0.000 1.075 120 A CA -0.554 51.406 52.037 -0.128 0.000 0.746 120 A CB 2.056 21.000 19.000 -0.094 0.000 1.277 120 A HN 0.404 nan 8.150 nan 0.000 0.425 121 T N 1.385 115.788 114.554 -0.253 0.000 2.861 121 T HA 0.687 5.037 4.350 0.000 0.000 0.287 121 T C -1.384 173.199 174.700 -0.196 0.000 1.003 121 T CA 0.051 62.105 62.100 -0.076 0.000 0.977 121 T CB 0.521 69.376 68.868 -0.020 0.000 0.996 121 T HN 0.354 nan 8.240 nan 0.000 0.448 122 F N 1.269 121.326 119.950 0.178 0.000 2.547 122 F HA 0.580 5.107 4.527 0.000 0.000 0.316 122 F C -0.252 175.724 175.800 0.293 0.000 1.121 122 F CA -1.062 57.071 58.000 0.223 0.000 0.911 122 F CB 1.669 40.807 39.000 0.230 0.000 1.179 122 F HN 0.174 nan 8.300 nan 0.000 0.443 123 V N 4.381 124.555 119.914 0.433 0.000 2.370 123 V HA 0.537 4.657 4.120 0.000 0.000 0.279 123 V C -0.511 175.851 176.094 0.447 0.000 1.029 123 V CA -0.696 61.861 62.300 0.428 0.000 0.870 123 V CB 1.547 33.586 31.823 0.361 0.000 0.984 123 V HN 0.523 nan 8.190 nan 0.000 0.451 124 V N 4.852 125.033 119.914 0.445 0.000 2.448 124 V HA 0.386 4.506 4.120 0.000 0.000 0.295 124 V C -0.198 175.904 176.094 0.013 0.000 1.025 124 V CA -0.909 61.561 62.300 0.283 0.000 0.859 124 V CB 1.957 34.009 31.823 0.381 0.000 0.988 124 V HN 1.035 nan 8.190 nan 0.000 0.431 125 D N 5.499 125.702 120.400 -0.327 0.000 2.398 125 D HA 0.243 4.883 4.640 0.000 0.000 0.247 125 D C -2.016 173.865 176.300 -0.698 0.000 1.227 125 D CA -2.042 51.293 54.000 -1.109 0.000 0.980 125 D CB 0.389 40.599 40.800 -0.983 0.000 1.106 125 D HN 0.197 nan 8.370 nan 0.000 0.493 126 P HA -0.119 nan 4.420 nan 0.000 0.220 126 P C 0.502 177.681 177.300 -0.201 0.000 1.144 126 P CA 1.392 64.266 63.100 -0.375 0.000 0.800 126 P CB 0.103 31.620 31.700 -0.305 0.000 0.772 127 Q N -1.789 117.887 119.800 -0.206 0.000 2.280 127 Q HA 0.351 4.691 4.340 0.000 0.000 0.201 127 Q C 1.266 177.214 176.000 -0.086 0.000 0.890 127 Q CA 0.581 56.315 55.803 -0.115 0.000 0.947 127 Q CB -0.615 28.064 28.738 -0.097 0.000 1.081 127 Q HN 0.138 nan 8.270 nan 0.000 0.502 128 G N 0.192 108.940 108.800 -0.087 0.000 2.143 128 G HA2 -0.217 3.743 3.960 0.000 0.000 0.248 128 G HA3 -0.217 3.743 3.960 0.000 0.000 0.248 128 G C -0.111 174.771 174.900 -0.029 0.000 0.991 128 G CA -0.218 44.865 45.100 -0.029 0.000 0.689 128 G HN 0.254 nan 8.290 nan 0.000 0.522 129 I N 1.140 121.680 120.570 -0.049 0.000 2.353 129 I HA 0.380 4.550 4.170 0.000 0.000 0.293 129 I C 1.141 177.289 176.117 0.051 0.000 0.992 129 I CA -1.454 59.839 61.300 -0.012 0.000 1.268 129 I CB 1.174 39.161 38.000 -0.021 0.000 1.387 129 I HN 0.010 nan 8.210 nan 0.000 0.478 130 I N 6.386 127.019 120.570 0.104 0.000 2.505 130 I HA -0.002 4.168 4.170 0.000 0.000 0.287 130 I C 1.198 177.427 176.117 0.187 0.000 1.104 130 I CA 0.070 61.495 61.300 0.210 0.000 1.387 130 I CB 0.518 38.682 38.000 0.273 0.000 1.404 130 I HN 0.528 nan 8.210 nan 0.000 0.528 131 Q N 5.319 125.256 119.800 0.228 0.000 2.317 131 Q HA 0.408 4.748 4.340 0.000 0.000 0.220 131 Q C 0.030 176.143 176.000 0.188 0.000 0.873 131 Q CA 0.097 56.027 55.803 0.212 0.000 0.936 131 Q CB 1.294 30.209 28.738 0.295 0.000 1.105 131 Q HN 0.765 nan 8.270 nan 0.000 0.520 132 A N 0.507 123.445 122.820 0.197 0.000 2.594 132 A HA 0.727 5.047 4.320 0.000 0.000 0.296 132 A C -1.387 176.243 177.584 0.077 0.000 1.061 132 A CA -0.565 51.548 52.037 0.127 0.000 0.689 132 A CB 1.160 20.236 19.000 0.126 0.000 1.280 132 A HN 0.108 nan 8.150 nan 0.000 0.406 133 I N 0.835 121.388 120.570 -0.027 0.000 2.619 133 I HA 0.548 4.718 4.170 0.000 0.000 0.292 133 I C -0.481 175.514 176.117 -0.203 0.000 1.100 133 I CA -0.292 60.872 61.300 -0.226 0.000 1.043 133 I CB 2.421 40.274 38.000 -0.245 0.000 1.239 133 I HN 0.834 nan 8.210 nan 0.000 0.420 134 E N 5.563 125.591 120.200 -0.287 0.000 2.275 134 E HA 0.722 5.072 4.350 0.000 0.000 0.270 134 E C -2.022 174.448 176.600 -0.217 0.000 0.882 134 E CA -0.592 55.702 56.400 -0.177 0.000 0.758 134 E CB 2.581 32.225 29.700 -0.093 0.000 1.195 134 E HN 0.376 nan 8.360 nan 0.000 0.419 135 V N 2.764 122.593 119.914 -0.142 0.000 2.760 135 V HA 0.552 4.672 4.120 0.000 0.000 0.309 135 V C -0.203 175.855 176.094 -0.060 0.000 1.077 135 V CA -0.655 61.576 62.300 -0.115 0.000 0.910 135 V CB 1.702 33.464 31.823 -0.102 0.000 1.008 135 V HN 0.890 nan 8.190 nan 0.000 0.424 136 T N 0.800 115.330 114.554 -0.040 0.000 2.887 136 T HA 0.899 5.249 4.350 0.000 0.000 0.292 136 T C 0.018 174.720 174.700 0.003 0.000 1.087 136 T CA -0.283 61.810 62.100 -0.011 0.000 1.009 136 T CB 2.009 70.880 68.868 0.005 0.000 1.203 136 T HN 1.180 nan 8.240 nan 0.000 0.518 137 A N 0.439 123.268 122.820 0.015 0.000 2.327 137 A HA 0.452 4.772 4.320 0.000 0.000 0.255 137 A C 1.500 179.109 177.584 0.042 0.000 1.099 137 A CA 0.196 52.247 52.037 0.025 0.000 0.801 137 A CB -0.362 18.653 19.000 0.025 0.000 1.062 137 A HN 1.141 nan 8.150 nan 0.000 0.496 138 E N 0.324 120.554 120.200 0.050 0.000 2.097 138 E HA -0.154 4.196 4.350 0.000 0.000 0.196 138 E C 1.578 178.230 176.600 0.087 0.000 1.000 138 E CA 2.301 58.745 56.400 0.072 0.000 0.804 138 E CB -0.494 29.249 29.700 0.071 0.000 0.740 138 E HN 0.720 nan 8.360 nan 0.000 0.454 139 G N -0.479 108.364 108.800 0.072 0.000 2.985 139 G HA2 0.164 4.124 3.960 0.000 0.000 0.209 139 G HA3 0.164 4.124 3.960 0.000 0.000 0.209 139 G C 0.274 175.216 174.900 0.070 0.000 1.165 139 G CA -0.216 44.929 45.100 0.075 0.000 0.776 139 G HN 0.192 nan 8.290 nan 0.000 0.541 140 I N 1.847 122.456 120.570 0.065 0.000 2.359 140 I HA 0.346 4.516 4.170 0.000 0.000 0.284 140 I C 0.922 177.082 176.117 0.072 0.000 1.018 140 I CA -0.894 60.442 61.300 0.060 0.000 1.173 140 I CB 1.559 39.584 38.000 0.042 0.000 1.326 140 I HN 0.002 nan 8.210 nan 0.000 0.462 141 G N 5.647 114.498 108.800 0.085 0.000 2.544 141 G HA2 0.350 4.310 3.960 0.000 0.000 0.242 141 G HA3 0.350 4.310 3.960 0.000 0.000 0.242 141 G C -0.037 174.922 174.900 0.099 0.000 1.247 141 G CA -0.421 44.742 45.100 0.105 0.000 0.840 141 G HN 0.556 nan 8.290 nan 0.000 0.578 142 R N -0.046 120.534 120.500 0.134 0.000 2.543 142 R HA 0.276 4.616 4.340 0.000 0.000 0.268 142 R C -0.709 175.668 176.300 0.129 0.000 1.067 142 R CA -0.596 55.584 56.100 0.133 0.000 1.142 142 R CB 1.022 31.435 30.300 0.189 0.000 1.110 142 R HN 0.466 nan 8.270 nan 0.000 0.549 143 D N 0.535 120.992 120.400 0.095 0.000 2.414 143 D HA 0.195 4.835 4.640 0.000 0.000 0.232 143 D C 0.408 176.724 176.300 0.027 0.000 1.070 143 D CA -0.190 53.848 54.000 0.063 0.000 0.839 143 D CB 1.790 42.615 40.800 0.041 0.000 1.079 143 D HN 0.602 nan 8.370 nan 0.000 0.521 144 A N 2.858 125.675 122.820 -0.006 0.000 1.978 144 A HA -0.202 4.118 4.320 0.000 0.000 0.220 144 A C 2.065 179.441 177.584 -0.347 0.000 1.170 144 A CA 2.099 54.039 52.037 -0.161 0.000 0.636 144 A CB -0.364 18.530 19.000 -0.178 0.000 0.810 144 A HN 0.601 nan 8.150 nan 0.000 0.448 145 S N -0.254 115.279 115.700 -0.279 0.000 2.447 145 S HA -0.169 4.301 4.470 0.000 0.000 0.233 145 S C 1.523 176.056 174.600 -0.112 0.000 1.006 145 S CA 1.463 59.523 58.200 -0.233 0.000 0.957 145 S CB -0.404 62.763 63.200 -0.056 0.000 0.773 145 S HN 0.623 nan 8.310 nan 0.000 0.507 146 D N 1.116 121.479 120.400 -0.060 0.000 2.183 146 D HA -0.047 4.593 4.640 0.000 0.000 0.203 146 D C 1.823 178.116 176.300 -0.012 0.000 0.969 146 D CA 0.760 54.749 54.000 -0.018 0.000 0.842 146 D CB -0.341 40.462 40.800 0.006 0.000 0.957 146 D HN 0.342 nan 8.370 nan 0.000 0.484 147 L N 0.396 121.604 121.223 -0.024 0.000 1.976 147 L HA -0.067 4.273 4.340 0.000 0.000 0.209 147 L C 2.119 178.978 176.870 -0.018 0.000 1.071 147 L CA 1.679 56.520 54.840 0.003 0.000 0.746 147 L CB -1.033 41.033 42.059 0.012 0.000 0.890 147 L HN 0.173 nan 8.230 nan 0.000 0.432 148 L N -0.418 120.756 121.223 -0.082 0.000 2.043 148 L HA -0.273 4.067 4.340 0.000 0.000 0.212 148 L C 2.897 179.753 176.870 -0.023 0.000 1.075 148 L CA 1.905 56.703 54.840 -0.070 0.000 0.752 148 L CB -0.564 41.425 42.059 -0.118 0.000 0.891 148 L HN 0.373 nan 8.230 nan 0.000 0.432 149 R N 0.297 120.790 120.500 -0.012 0.000 2.083 149 R HA -0.214 4.126 4.340 0.000 0.000 0.237 149 R C 2.325 178.673 176.300 0.080 0.000 1.137 149 R CA 1.755 57.875 56.100 0.032 0.000 0.951 149 R CB -0.055 30.260 30.300 0.025 0.000 0.851 149 R HN 0.268 nan 8.270 nan 0.000 0.434 150 K N 0.041 120.476 120.400 0.060 0.000 2.097 150 K HA -0.078 4.242 4.320 0.000 0.000 0.205 150 K C 2.065 178.698 176.600 0.055 0.000 1.050 150 K CA 1.393 57.724 56.287 0.074 0.000 0.938 150 K CB -0.058 32.484 32.500 0.070 0.000 0.718 150 K HN 0.227 nan 8.250 nan 0.000 0.442 151 I N 1.054 121.636 120.570 0.018 0.000 2.179 151 I HA -0.308 3.862 4.170 0.000 0.000 0.242 151 I C 2.030 178.059 176.117 -0.146 0.000 1.088 151 I CA 1.376 62.634 61.300 -0.071 0.000 1.357 151 I CB -0.146 37.812 38.000 -0.070 0.000 1.051 151 I HN 0.110 nan 8.210 nan 0.000 0.409 152 K N 0.806 121.192 120.400 -0.024 0.000 2.097 152 K HA -0.149 4.171 4.320 0.000 0.000 0.206 152 K C 2.215 178.925 176.600 0.183 0.000 1.049 152 K CA 1.528 57.856 56.287 0.067 0.000 0.933 152 K CB -0.249 32.337 32.500 0.143 0.000 0.717 152 K HN 0.318 nan 8.250 nan 0.000 0.442 153 A N 1.255 124.194 122.820 0.198 0.000 1.930 153 A HA -0.062 4.259 4.320 0.000 0.000 0.217 153 A C 2.333 179.912 177.584 -0.007 0.000 1.175 153 A CA 1.657 53.730 52.037 0.060 0.000 0.627 153 A CB -0.609 18.441 19.000 0.083 0.000 0.815 153 A HN 0.321 nan 8.150 nan 0.000 0.443 154 A N -0.620 122.199 122.820 -0.001 0.000 1.933 154 A HA -0.201 4.119 4.320 0.000 0.000 0.218 154 A C 2.116 179.696 177.584 -0.006 0.000 1.175 154 A CA 1.608 53.677 52.037 0.054 0.000 0.628 154 A CB -0.518 18.561 19.000 0.131 0.000 0.814 154 A HN 0.646 nan 8.150 nan 0.000 0.444 155 Q N -2.245 117.373 119.800 -0.304 0.000 2.119 155 Q HA -0.157 4.183 4.340 0.000 0.000 0.201 155 Q C 1.955 177.959 176.000 0.007 0.000 0.972 155 Q CA 1.548 57.185 55.803 -0.278 0.000 0.847 155 Q CB -0.275 28.170 28.738 -0.488 0.000 0.903 155 Q HN 0.845 nan 8.270 nan 0.000 0.433 156 Y N 1.085 121.362 120.300 -0.037 0.000 2.163 156 Y HA -0.241 4.309 4.550 0.000 0.000 0.288 156 Y C 2.225 178.170 175.900 0.075 0.000 1.136 156 Y CA 1.620 59.750 58.100 0.051 0.000 1.147 156 Y CB -0.076 38.283 38.460 -0.169 0.000 0.987 156 Y HN 0.022 nan 8.280 nan 0.000 0.509 157 V N -1.372 118.638 119.914 0.160 0.000 2.626 157 V HA -0.125 3.995 4.120 0.000 0.000 0.252 157 V C 2.199 178.334 176.094 0.068 0.000 1.067 157 V CA 1.509 63.875 62.300 0.111 0.000 1.081 157 V CB -1.678 30.189 31.823 0.073 0.000 0.686 157 V HN 0.421 nan 8.190 nan 0.000 0.468 158 A N 0.761 123.640 122.820 0.097 0.000 1.897 158 A HA 0.306 4.626 4.320 0.000 0.000 0.215 158 A C 2.300 179.875 177.584 -0.014 0.000 1.181 158 A CA 1.665 53.770 52.037 0.114 0.000 0.620 158 A CB -0.784 18.406 19.000 0.317 0.000 0.821 158 A HN 0.977 nan 8.150 nan 0.000 0.443 159 A N -1.547 121.183 122.820 -0.149 0.000 2.251 159 A HA 0.200 4.520 4.320 0.000 0.000 0.209 159 A C 0.473 177.615 177.584 -0.737 0.000 1.187 159 A CA 0.048 51.846 52.037 -0.398 0.000 0.823 159 A CB -0.199 18.516 19.000 -0.476 0.000 0.846 159 A HN 0.537 nan 8.150 nan 0.000 0.486 160 H N -0.107 118.834 119.070 -0.214 0.000 2.538 160 H HA 0.221 4.777 4.556 0.000 0.000 0.239 160 H C -3.062 172.213 175.328 -0.088 0.000 1.401 160 H CA -1.914 54.014 56.048 -0.200 0.000 1.499 160 H CB 0.285 29.815 29.762 -0.387 0.000 1.624 160 H HN 0.147 nan 8.280 nan 0.000 0.524 161 P HA 0.140 nan 4.420 nan 0.000 0.265 161 P C 1.083 178.406 177.300 0.039 0.000 1.222 161 P CA 0.872 63.987 63.100 0.024 0.000 0.767 161 P CB 0.646 32.349 31.700 0.005 0.000 0.801 162 G N 2.114 110.939 108.800 0.041 0.000 2.205 162 G HA2 -0.142 3.818 3.960 0.000 0.000 0.180 162 G HA3 -0.142 3.818 3.960 0.000 0.000 0.180 162 G C -0.225 174.702 174.900 0.045 0.000 1.004 162 G CA -0.485 44.638 45.100 0.038 0.000 0.670 162 G HN 0.513 nan 8.290 nan 0.000 0.496 163 E N -0.227 120.010 120.200 0.062 0.000 2.266 163 E HA 0.620 4.970 4.350 0.000 0.000 0.268 163 E C -0.262 176.359 176.600 0.034 0.000 0.879 163 E CA -0.801 55.638 56.400 0.064 0.000 0.762 163 E CB 3.090 32.874 29.700 0.140 0.000 1.199 163 E HN 0.692 nan 8.360 nan 0.000 0.422 164 V N -1.397 118.502 119.914 -0.026 0.000 2.823 164 V HA 0.546 4.666 4.120 0.000 0.000 0.312 164 V C -0.432 175.539 176.094 -0.205 0.000 1.072 164 V CA -0.995 61.258 62.300 -0.078 0.000 0.937 164 V CB 1.476 33.273 31.823 -0.043 0.000 1.013 164 V HN 0.788 nan 8.190 nan 0.000 0.430 165 C N 5.098 124.214 119.300 -0.307 0.000 2.325 165 C HA 0.633 5.093 4.460 0.000 0.000 0.347 165 C C -1.496 173.393 174.990 -0.168 0.000 1.263 165 C CA -0.357 58.359 59.018 -0.504 0.000 1.806 165 C CB -0.058 27.229 27.740 -0.756 0.000 2.405 165 C HN 0.853 nan 8.230 nan 0.000 0.537 166 P HA 0.316 nan 4.420 nan 0.000 0.275 166 P C -0.286 177.068 177.300 0.089 0.000 1.270 166 P CA -0.225 62.895 63.100 0.033 0.000 0.791 166 P CB 0.434 32.171 31.700 0.061 0.000 1.089 167 A N 0.495 123.357 122.820 0.069 0.000 2.520 167 A HA 0.104 4.425 4.320 0.000 0.000 0.235 167 A C 0.574 178.215 177.584 0.094 0.000 1.065 167 A CA 0.323 52.403 52.037 0.072 0.000 0.764 167 A CB -0.787 18.240 19.000 0.044 0.000 1.002 167 A HN 0.658 nan 8.150 nan 0.000 0.502 168 K N -1.088 119.363 120.400 0.086 0.000 3.426 168 K HA -0.216 4.104 4.320 0.000 0.000 0.315 168 K C -0.300 176.344 176.600 0.073 0.000 1.293 168 K CA 1.360 57.683 56.287 0.060 0.000 0.955 168 K CB -1.951 30.563 32.500 0.024 0.000 1.238 168 K HN 0.750 nan 8.250 nan 0.000 0.441 169 W N 3.123 124.390 121.300 -0.054 0.000 2.347 169 W HA 0.023 4.684 4.660 0.000 0.000 0.333 169 W C 0.042 176.510 176.519 -0.086 0.000 1.383 169 W CA 0.680 57.975 57.345 -0.084 0.000 1.283 169 W CB 0.451 29.844 29.460 -0.111 0.000 1.253 169 W HN -0.054 nan 8.180 nan 0.000 0.563 170 K N 4.973 124.787 120.400 -0.978 0.000 2.267 170 K HA 0.225 4.545 4.320 0.000 0.000 0.246 170 K C -0.424 175.152 176.600 -1.706 0.000 0.954 170 K CA -1.083 54.617 56.287 -0.977 0.000 0.824 170 K CB 1.723 33.924 32.500 -0.498 0.000 1.167 170 K HN 0.399 nan 8.250 nan 0.000 0.431 171 E N 0.322 119.803 120.200 -1.199 0.000 2.529 171 E HA -0.049 4.301 4.350 0.000 0.000 0.259 171 E C 0.770 177.060 176.600 -0.516 0.000 0.966 171 E CA 1.064 56.975 56.400 -0.815 0.000 0.937 171 E CB 0.283 29.831 29.700 -0.253 0.000 0.923 171 E HN 0.908 nan 8.360 nan 0.000 0.468 172 G N 3.056 111.674 108.800 -0.304 0.000 2.279 172 G HA2 -0.267 3.693 3.960 0.000 0.000 0.223 172 G HA3 -0.267 3.693 3.960 0.000 0.000 0.223 172 G C 0.217 175.017 174.900 -0.167 0.000 1.015 172 G CA -0.001 45.002 45.100 -0.162 0.000 0.621 172 G HN 0.556 nan 8.290 nan 0.000 0.506 173 E N 0.963 120.959 120.200 -0.341 0.000 2.369 173 E HA 0.559 4.909 4.350 0.000 0.000 0.255 173 E C 0.926 177.538 176.600 0.021 0.000 1.172 173 E CA -0.206 56.067 56.400 -0.212 0.000 0.932 173 E CB 0.669 30.160 29.700 -0.347 0.000 1.040 173 E HN 0.752 nan 8.360 nan 0.000 0.454 174 A N 1.068 123.923 122.820 0.059 0.000 2.466 174 A HA 0.254 4.574 4.320 0.000 0.000 0.238 174 A C 0.358 178.051 177.584 0.182 0.000 1.074 174 A CA 0.184 52.283 52.037 0.103 0.000 0.774 174 A CB 0.068 19.101 19.000 0.056 0.000 1.015 174 A HN 0.617 nan 8.150 nan 0.000 0.498 175 T N -0.887 113.711 114.554 0.074 0.000 2.858 175 T HA 0.732 5.082 4.350 0.000 0.000 0.285 175 T C -0.384 174.309 174.700 -0.011 0.000 1.052 175 T CA -0.806 61.272 62.100 -0.036 0.000 1.009 175 T CB 0.745 69.525 68.868 -0.146 0.000 1.241 175 T HN 0.487 nan 8.240 nan 0.000 0.542 176 L N 0.393 121.596 121.223 -0.034 0.000 2.330 176 L HA 0.771 5.111 4.340 0.000 0.000 0.271 176 L C -0.175 176.697 176.870 0.003 0.000 1.013 176 L CA -1.456 53.380 54.840 -0.008 0.000 0.816 176 L CB 2.019 44.071 42.059 -0.011 0.000 1.287 176 L HN 0.988 nan 8.230 nan 0.000 0.435 177 A N 2.434 125.261 122.820 0.011 0.000 2.664 177 A HA 0.616 4.936 4.320 0.000 0.000 0.338 177 A C -2.454 175.139 177.584 0.014 0.000 1.280 177 A CA -1.364 50.684 52.037 0.018 0.000 0.809 177 A CB -0.143 18.870 19.000 0.022 0.000 1.114 177 A HN 0.396 nan 8.150 nan 0.000 0.479 178 P HA 0.076 nan 4.420 nan 0.000 0.257 178 P C 0.131 177.438 177.300 0.011 0.000 1.162 178 P CA 1.014 64.120 63.100 0.010 0.000 0.762 178 P CB 0.473 32.179 31.700 0.010 0.000 0.753 179 S N 2.037 117.743 115.700 0.010 0.000 2.651 179 S HA 0.355 4.826 4.470 0.000 0.000 0.279 179 S C 0.500 175.105 174.600 0.008 0.000 1.148 179 S CA -0.962 57.244 58.200 0.010 0.000 0.837 179 S CB 1.044 64.250 63.200 0.010 0.000 1.138 179 S HN 0.317 nan 8.310 nan 0.000 0.478 180 L N 0.438 121.666 121.223 0.008 0.000 2.141 180 L HA -0.007 4.333 4.340 0.000 0.000 0.209 180 L C 1.970 178.844 176.870 0.007 0.000 1.094 180 L CA 1.792 56.636 54.840 0.007 0.000 0.763 180 L CB -0.269 41.794 42.059 0.006 0.000 0.908 180 L HN 0.962 nan 8.230 nan 0.000 0.437 181 D N -0.060 120.344 120.400 0.007 0.000 2.277 181 D HA -0.160 4.480 4.640 0.000 0.000 0.208 181 D C 1.983 178.287 176.300 0.007 0.000 0.962 181 D CA 0.670 54.674 54.000 0.007 0.000 0.865 181 D CB 0.209 41.013 40.800 0.007 0.000 0.939 181 D HN 0.400 nan 8.370 nan 0.000 0.510 182 L N 1.035 122.262 121.223 0.008 0.000 2.599 182 L HA 0.089 4.429 4.340 0.000 0.000 0.230 182 L C -0.035 176.839 176.870 0.007 0.000 1.141 182 L CA -0.095 54.750 54.840 0.008 0.000 0.877 182 L CB 0.423 42.487 42.059 0.008 0.000 1.009 182 L HN -0.226 nan 8.230 nan 0.000 0.447 183 V N 0.811 120.729 119.914 0.007 0.000 2.479 183 V HA 0.254 4.374 4.120 0.000 0.000 0.281 183 V C 1.406 177.504 176.094 0.006 0.000 1.031 183 V CA 0.754 63.058 62.300 0.006 0.000 1.038 183 V CB 0.334 32.160 31.823 0.006 0.000 0.981 183 V HN 0.608 nan 8.190 nan 0.000 0.478 184 G N 4.273 113.077 108.800 0.006 0.000 2.184 184 G HA2 -0.301 3.659 3.960 0.000 0.000 0.264 184 G HA3 -0.301 3.659 3.960 0.000 0.000 0.264 184 G C 0.984 175.887 174.900 0.006 0.000 0.975 184 G CA 0.719 45.822 45.100 0.006 0.000 0.642 184 G HN 0.659 nan 8.290 nan 0.000 0.536 185 K N -0.184 120.219 120.400 0.006 0.000 2.005 185 K HA 0.239 4.559 4.320 0.000 0.000 0.206 185 K C 1.847 178.451 176.600 0.007 0.000 1.044 185 K CA 0.773 57.064 56.287 0.006 0.000 0.942 185 K CB -0.015 32.489 32.500 0.007 0.000 0.727 185 K HN 0.512 nan 8.250 nan 0.000 0.439 186 I N 0.000 120.575 120.570 0.008 0.000 2.984 186 I HA 0.000 4.170 4.170 0.000 0.000 0.288 186 I CA 0.000 61.305 61.300 0.008 0.000 1.566 186 I CB 0.000 38.005 38.000 0.009 0.000 1.214 186 I HN 0.000 nan 8.210 nan 0.000 0.494