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 3l2h_1_A DATA FIRST_RESID 0 DATA SEQUENCE GXDTRKLLLT AQEISRXKGE HKVHFLNPGA VRVNKSLGDA VGLRHXGIHL DATA SEQUENCE IQIEPGKEST EYHLHHYEEE AVYVLSGKGT LTXENDQYPI APGDFVGFPC DATA SEQUENCE HAAAHSISND GTETLVCLVI GQRLDQDVVD YPNQHKRLYR NNGEWNLVDX DATA SEQUENCE ADIRVLRE 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 0 G C 0.000 174.901 174.900 0.001 0.000 0.946 0 G CA 0.000 45.100 45.100 0.001 0.000 0.502 3 T N -2.272 112.282 114.554 0.001 0.000 3.044 3 T HA 0.217 4.567 4.350 0.000 0.000 0.260 3 T C 1.622 176.323 174.700 0.001 0.000 1.019 3 T CA 0.106 62.206 62.100 0.001 0.000 0.921 3 T CB 0.892 69.760 68.868 0.001 0.000 1.053 3 T HN 0.023 nan 8.240 nan 0.000 0.533 4 R N 3.382 123.883 120.500 0.001 0.000 2.139 4 R HA -0.091 4.249 4.340 0.000 0.000 0.243 4 R C 2.111 178.412 176.300 0.002 0.000 1.145 4 R CA 1.941 58.042 56.100 0.002 0.000 0.976 4 R CB -0.550 29.752 30.300 0.002 0.000 0.866 4 R HN 0.639 nan 8.270 nan 0.000 0.449 5 K N 0.041 120.442 120.400 0.002 0.000 2.362 5 K HA -0.087 4.233 4.320 0.000 0.000 0.200 5 K C 1.571 178.171 176.600 0.000 0.000 1.046 5 K CA 1.369 57.657 56.287 0.001 0.000 0.952 5 K CB -0.216 32.284 32.500 0.001 0.000 0.753 5 K HN 0.277 nan 8.250 nan 0.000 0.466 6 L N 0.865 122.088 121.223 0.000 0.000 2.395 6 L HA 0.079 4.419 4.340 0.000 0.000 0.218 6 L C 0.732 177.601 176.870 -0.001 0.000 1.130 6 L CA -0.205 54.634 54.840 -0.001 0.000 0.826 6 L CB -0.110 41.948 42.059 -0.001 0.000 0.941 6 L HN 0.218 nan 8.230 nan 0.000 0.451 7 L N 1.177 122.400 121.223 0.000 0.000 2.264 7 L HA 0.395 4.735 4.340 0.000 0.000 0.289 7 L C -0.630 176.241 176.870 0.003 0.000 1.044 7 L CA -0.086 54.755 54.840 0.001 0.000 0.807 7 L CB 0.913 42.973 42.059 0.001 0.000 1.192 7 L HN -0.094 nan 8.230 nan 0.000 0.425 8 L N 5.528 126.753 121.223 0.004 0.000 2.295 8 L HA 0.428 4.768 4.340 0.000 0.000 0.281 8 L C 0.592 177.467 176.870 0.009 0.000 1.018 8 L CA -0.685 54.159 54.840 0.007 0.000 0.841 8 L CB 1.257 43.320 42.059 0.008 0.000 1.218 8 L HN 0.739 nan 8.230 nan 0.000 0.424 9 T N -0.650 113.910 114.554 0.010 0.000 2.802 9 T HA 0.266 4.616 4.350 0.000 0.000 0.305 9 T C 1.455 176.164 174.700 0.015 0.000 1.053 9 T CA 0.037 62.144 62.100 0.011 0.000 1.058 9 T CB 1.602 70.477 68.868 0.010 0.000 0.988 9 T HN 0.585 nan 8.240 nan 0.000 0.539 10 A N 0.885 123.715 122.820 0.017 0.000 1.927 10 A HA -0.165 4.155 4.320 0.000 0.000 0.220 10 A C 2.500 180.097 177.584 0.021 0.000 1.185 10 A CA 1.595 53.645 52.037 0.021 0.000 0.639 10 A CB -0.982 18.031 19.000 0.022 0.000 0.820 10 A HN 0.833 nan 8.150 nan 0.000 0.451 11 Q N -0.575 119.236 119.800 0.018 0.000 2.079 11 Q HA -0.150 4.190 4.340 0.000 0.000 0.200 11 Q C 1.978 177.988 176.000 0.018 0.000 0.974 11 Q CA 1.643 57.456 55.803 0.018 0.000 0.840 11 Q CB -0.370 28.377 28.738 0.015 0.000 0.898 11 Q HN 0.826 nan 8.270 nan 0.000 0.430 12 E N 0.197 120.407 120.200 0.016 0.000 2.118 12 E HA -0.161 4.189 4.350 0.000 0.000 0.195 12 E C 2.089 178.701 176.600 0.020 0.000 0.992 12 E CA 0.829 57.239 56.400 0.016 0.000 0.804 12 E CB -0.095 29.613 29.700 0.013 0.000 0.741 12 E HN 0.327 nan 8.360 nan 0.000 0.458 13 I N 0.360 120.943 120.570 0.022 0.000 2.202 13 I HA -0.260 3.910 4.170 0.000 0.000 0.242 13 I C 2.675 178.810 176.117 0.032 0.000 1.091 13 I CA 0.718 62.035 61.300 0.028 0.000 1.368 13 I CB -0.302 37.717 38.000 0.031 0.000 1.058 13 I HN 0.069 nan 8.210 nan 0.000 0.410 14 S N 0.557 116.275 115.700 0.030 0.000 2.374 14 S HA -0.138 4.332 4.470 0.000 0.000 0.227 14 S C 1.393 176.010 174.600 0.028 0.000 1.037 14 S CA 1.171 59.389 58.200 0.030 0.000 1.024 14 S CB -0.068 63.148 63.200 0.026 0.000 0.861 14 S HN 0.149 nan 8.310 nan 0.000 0.456 18 G N 1.442 110.274 108.800 0.054 0.000 2.741 18 G HA2 -0.226 3.734 3.960 0.000 0.000 0.222 18 G HA3 -0.226 3.734 3.960 0.000 0.000 0.222 18 G C -1.106 173.836 174.900 0.070 0.000 1.364 18 G CA 0.061 45.200 45.100 0.066 0.000 0.866 18 G HN 0.270 nan 8.290 nan 0.000 0.555 19 E N -0.317 119.929 120.200 0.076 0.000 2.222 19 E HA 0.323 4.673 4.350 0.000 0.000 0.267 19 E C -0.285 176.374 176.600 0.098 0.000 0.884 19 E CA -0.836 55.614 56.400 0.083 0.000 0.764 19 E CB 1.565 31.304 29.700 0.065 0.000 1.169 19 E HN 0.565 nan 8.360 nan 0.000 0.413 20 H N 4.118 123.204 119.070 0.026 0.000 2.944 20 H HA 0.135 4.691 4.556 0.000 0.000 0.278 20 H C -0.942 174.401 175.328 0.024 0.000 1.083 20 H CA 0.425 56.489 56.048 0.025 0.000 1.479 20 H CB 0.304 30.078 29.762 0.020 0.000 1.486 20 H HN 0.302 nan 8.280 nan 0.000 0.493 21 K N 5.000 125.232 120.400 -0.280 0.000 2.345 21 K HA 0.361 4.681 4.320 0.000 0.000 0.255 21 K C -1.060 175.414 176.600 -0.209 0.000 0.934 21 K CA -0.997 55.194 56.287 -0.161 0.000 0.801 21 K CB 2.709 35.167 32.500 -0.071 0.000 1.137 21 K HN 0.238 nan 8.250 nan 0.000 0.424 22 V N 2.946 122.803 119.914 -0.094 0.000 2.448 22 V HA 0.129 4.249 4.120 0.000 0.000 0.295 22 V C 0.106 176.234 176.094 0.056 0.000 1.025 22 V CA -0.974 61.311 62.300 -0.025 0.000 0.859 22 V CB 1.225 33.058 31.823 0.017 0.000 0.988 22 V HN 0.753 nan 8.190 nan 0.000 0.431 23 H N 4.346 123.417 119.070 0.003 0.000 2.928 23 H HA 0.011 4.567 4.556 0.000 0.000 0.338 23 H C 0.936 176.290 175.328 0.043 0.000 1.047 23 H CA 0.236 56.313 56.048 0.048 0.000 1.435 23 H CB 1.133 30.890 29.762 -0.008 0.000 1.428 23 H HN 0.731 nan 8.280 nan 0.000 0.590 24 F N 3.705 123.462 119.950 -0.321 0.000 2.546 24 F HA 0.020 4.547 4.527 0.000 0.000 0.298 24 F C 0.920 176.699 175.800 -0.035 0.000 1.120 24 F CA 0.570 58.478 58.000 -0.153 0.000 1.456 24 F CB -0.202 38.685 39.000 -0.189 0.000 1.088 24 F HN 0.348 nan 8.300 nan 0.000 0.572 25 L N -0.148 120.810 121.223 -0.442 0.000 2.858 25 L HA 0.277 4.617 4.340 0.000 0.000 0.251 25 L C -0.215 176.538 176.870 -0.195 0.000 1.149 25 L CA -0.029 54.535 54.840 -0.459 0.000 0.955 25 L CB -0.042 41.498 42.059 -0.866 0.000 1.289 25 L HN 0.120 nan 8.230 nan 0.000 0.542 26 N N 0.095 118.767 118.700 -0.047 0.000 2.621 26 N HA 0.236 4.976 4.740 0.000 0.000 0.271 26 N C -2.323 173.184 175.510 -0.005 0.000 1.181 26 N CA -1.452 51.560 53.050 -0.063 0.000 0.805 26 N CB 1.862 40.267 38.487 -0.138 0.000 1.351 26 N HN -0.281 nan 8.380 nan 0.000 0.539 27 P HA 0.050 nan 4.420 nan 0.000 0.225 27 P C 1.093 178.399 177.300 0.011 0.000 1.148 27 P CA 0.812 63.918 63.100 0.011 0.000 0.779 27 P CB 0.246 31.949 31.700 0.006 0.000 0.780 28 G N -0.530 108.267 108.800 -0.006 0.000 2.813 28 G HA2 0.118 4.078 3.960 0.000 0.000 0.209 28 G HA3 0.118 4.078 3.960 0.000 0.000 0.209 28 G C 0.616 175.512 174.900 -0.007 0.000 1.150 28 G CA 0.230 45.326 45.100 -0.006 0.000 0.785 28 G HN 0.377 nan 8.290 nan 0.000 0.535 29 A N 0.849 123.666 122.820 -0.005 0.000 2.798 29 A HA 0.619 4.939 4.320 0.000 0.000 0.316 29 A C -0.697 176.890 177.584 0.004 0.000 1.506 29 A CA -0.222 51.818 52.037 0.004 0.000 1.162 29 A CB 0.250 19.253 19.000 0.005 0.000 1.138 29 A HN 0.128 nan 8.150 nan 0.000 0.532 30 V N 4.205 124.106 119.914 -0.023 0.000 2.588 30 V HA 0.773 4.893 4.120 0.000 0.000 0.304 30 V C 0.026 176.068 176.094 -0.086 0.000 1.042 30 V CA -0.691 61.553 62.300 -0.093 0.000 0.877 30 V CB 1.675 33.467 31.823 -0.052 0.000 0.996 30 V HN 1.052 nan 8.190 nan 0.000 0.425 31 R N 2.511 122.922 120.500 -0.149 0.000 2.710 31 R HA 0.774 5.114 4.340 0.000 0.000 0.270 31 R C -2.219 174.034 176.300 -0.078 0.000 1.021 31 R CA -0.776 55.284 56.100 -0.068 0.000 0.889 31 R CB 1.970 32.259 30.300 -0.018 0.000 1.243 31 R HN 0.307 nan 8.270 nan 0.000 0.464 32 V N 1.866 121.783 119.914 0.004 0.000 2.406 32 V HA 0.244 4.364 4.120 0.000 0.000 0.272 32 V C -0.355 175.766 176.094 0.045 0.000 1.043 32 V CA -0.532 61.792 62.300 0.040 0.000 0.915 32 V CB 1.004 32.869 31.823 0.070 0.000 0.988 32 V HN 0.775 nan 8.190 nan 0.000 0.466 33 N N 4.122 122.852 118.700 0.050 0.000 2.446 33 N HA 0.377 5.118 4.740 0.000 0.000 0.265 33 N C -0.733 174.845 175.510 0.113 0.000 0.975 33 N CA -0.563 52.533 53.050 0.077 0.000 0.928 33 N CB 0.931 39.442 38.487 0.040 0.000 1.160 33 N HN 0.557 nan 8.380 nan 0.000 0.495 34 K N 1.938 122.417 120.400 0.132 0.000 2.334 34 K HA 0.197 4.517 4.320 0.000 0.000 0.265 34 K C -0.732 175.952 176.600 0.140 0.000 1.039 34 K CA -0.524 55.832 56.287 0.114 0.000 0.920 34 K CB 1.366 33.916 32.500 0.083 0.000 1.160 34 K HN 0.292 nan 8.250 nan 0.000 0.451 35 S N 4.747 120.528 115.700 0.136 0.000 2.494 35 S HA 0.142 4.612 4.470 0.000 0.000 0.312 35 S C 1.288 175.860 174.600 -0.046 0.000 1.121 35 S CA -0.573 57.654 58.200 0.045 0.000 1.068 35 S CB -0.072 63.176 63.200 0.081 0.000 1.141 35 S HN 0.556 nan 8.310 nan 0.000 0.527 36 L N 4.475 125.651 121.223 -0.079 0.000 2.056 36 L HA 0.030 4.370 4.340 0.000 0.000 0.207 36 L C 2.775 179.600 176.870 -0.074 0.000 1.078 36 L CA 1.336 56.144 54.840 -0.053 0.000 0.749 36 L CB -1.054 40.985 42.059 -0.032 0.000 0.901 36 L HN 0.742 nan 8.230 nan 0.000 0.433 37 G N -0.228 108.489 108.800 -0.138 0.000 2.418 37 G HA2 -0.241 3.719 3.960 0.000 0.000 0.217 37 G HA3 -0.241 3.719 3.960 0.000 0.000 0.217 37 G C 1.206 176.060 174.900 -0.077 0.000 1.158 37 G CA 0.812 45.846 45.100 -0.110 0.000 0.771 37 G HN 0.312 nan 8.290 nan 0.000 0.545 38 D N 0.940 121.293 120.400 -0.079 0.000 2.178 38 D HA -0.008 4.632 4.640 0.000 0.000 0.202 38 D C 2.800 179.088 176.300 -0.020 0.000 0.974 38 D CA 0.974 54.954 54.000 -0.034 0.000 0.841 38 D CB -0.155 40.642 40.800 -0.006 0.000 0.953 38 D HN 0.319 nan 8.370 nan 0.000 0.478 39 A N 0.915 123.724 122.820 -0.019 0.000 1.972 39 A HA -0.123 4.197 4.320 0.000 0.000 0.219 39 A C 2.302 179.880 177.584 -0.009 0.000 1.169 39 A CA 1.646 53.679 52.037 -0.007 0.000 0.635 39 A CB -0.330 18.669 19.000 -0.002 0.000 0.810 39 A HN 0.258 nan 8.150 nan 0.000 0.446 40 V N -4.886 115.018 119.914 -0.016 0.000 3.578 40 V HA 0.570 4.690 4.120 0.000 0.000 0.290 40 V C 1.219 177.305 176.094 -0.012 0.000 1.376 40 V CA 0.790 63.083 62.300 -0.012 0.000 1.083 40 V CB -0.484 31.332 31.823 -0.011 0.000 0.911 40 V HN 1.500 nan 8.190 nan 0.000 0.433 41 G N 0.857 109.646 108.800 -0.018 0.000 2.131 41 G HA2 -0.196 3.764 3.960 0.000 0.000 0.223 41 G HA3 -0.196 3.764 3.960 0.000 0.000 0.223 41 G C -0.124 174.760 174.900 -0.027 0.000 0.990 41 G CA 0.114 45.201 45.100 -0.021 0.000 0.671 41 G HN 0.565 nan 8.290 nan 0.000 0.521 42 L N -0.259 120.946 121.223 -0.030 0.000 2.455 42 L HA 0.320 4.660 4.340 0.000 0.000 0.272 42 L C 1.862 178.689 176.870 -0.071 0.000 1.174 42 L CA 0.053 54.875 54.840 -0.030 0.000 0.869 42 L CB 0.540 42.586 42.059 -0.023 0.000 1.130 42 L HN 0.228 nan 8.230 nan 0.000 0.474 43 R N 0.820 121.239 120.500 -0.135 0.000 2.287 43 R HA 0.188 4.528 4.340 0.000 0.000 0.197 43 R C 0.394 176.463 176.300 -0.384 0.000 0.900 43 R CA -0.125 55.790 56.100 -0.309 0.000 1.052 43 R CB 0.418 30.404 30.300 -0.524 0.000 1.117 43 R HN 0.590 nan 8.270 nan 0.000 0.568 47 I N 3.418 123.804 120.570 -0.307 0.000 2.468 47 I HA 0.391 4.561 4.170 0.000 0.000 0.284 47 I C -0.813 175.119 176.117 -0.308 0.000 1.038 47 I CA -0.764 60.444 61.300 -0.154 0.000 1.083 47 I CB 1.902 39.864 38.000 -0.064 0.000 1.223 47 I HN 0.427 nan 8.210 nan 0.000 0.443 48 H N 6.358 125.471 119.070 0.071 0.000 2.600 48 H HA 0.438 4.994 4.556 0.000 0.000 0.357 48 H C -1.057 174.318 175.328 0.077 0.000 1.106 48 H CA -0.779 55.311 56.048 0.070 0.000 1.193 48 H CB 3.409 33.216 29.762 0.074 0.000 1.594 48 H HN 0.428 nan 8.280 nan 0.000 0.526 49 L N 5.371 126.701 121.223 0.178 0.000 2.262 49 L HA 0.383 4.723 4.340 0.000 0.000 0.288 49 L C -0.166 176.782 176.870 0.131 0.000 1.035 49 L CA -0.634 54.289 54.840 0.138 0.000 0.820 49 L CB 0.067 42.187 42.059 0.100 0.000 1.204 49 L HN 0.526 nan 8.230 nan 0.000 0.424 50 I N 1.612 122.255 120.570 0.121 0.000 2.562 50 I HA 0.553 4.723 4.170 0.000 0.000 0.301 50 I C -1.066 175.096 176.117 0.075 0.000 1.003 50 I CA -0.639 60.717 61.300 0.093 0.000 1.127 50 I CB 1.860 39.912 38.000 0.087 0.000 1.304 50 I HN 0.601 nan 8.210 nan 0.000 0.446 51 Q N 6.101 125.937 119.800 0.060 0.000 2.325 51 Q HA 0.643 4.983 4.340 0.000 0.000 0.270 51 Q C -1.298 174.727 176.000 0.043 0.000 1.020 51 Q CA -0.471 55.363 55.803 0.052 0.000 0.785 51 Q CB 2.952 31.721 28.738 0.052 0.000 1.259 51 Q HN 0.642 nan 8.270 nan 0.000 0.452 52 I N 2.210 122.805 120.570 0.041 0.000 2.418 52 I HA 0.293 4.463 4.170 0.000 0.000 0.287 52 I C 0.014 176.151 176.117 0.033 0.000 1.008 52 I CA -0.885 60.436 61.300 0.034 0.000 1.104 52 I CB 1.492 39.514 38.000 0.036 0.000 1.264 52 I HN 0.410 nan 8.210 nan 0.000 0.438 53 E N 6.532 126.752 120.200 0.033 0.000 2.314 53 E HA 0.357 4.707 4.350 0.000 0.000 0.262 53 E C -2.358 174.258 176.600 0.026 0.000 1.093 53 E CA -2.118 54.301 56.400 0.032 0.000 0.908 53 E CB 0.307 30.030 29.700 0.037 0.000 1.091 53 E HN 0.211 nan 8.360 nan 0.000 0.425 54 P HA 0.004 nan 4.420 nan 0.000 0.262 54 P C 0.595 177.905 177.300 0.017 0.000 1.182 54 P CA 1.236 64.347 63.100 0.018 0.000 0.761 54 P CB 0.292 32.002 31.700 0.016 0.000 0.795 55 G N 1.047 109.854 108.800 0.013 0.000 2.176 55 G HA2 -0.197 3.763 3.960 0.000 0.000 0.253 55 G HA3 -0.197 3.763 3.960 0.000 0.000 0.253 55 G C 0.190 175.095 174.900 0.008 0.000 0.979 55 G CA -0.029 45.076 45.100 0.009 0.000 0.641 55 G HN 0.488 nan 8.290 nan 0.000 0.530 56 K N 0.417 120.824 120.400 0.012 0.000 2.280 56 K HA 0.768 5.088 4.320 0.000 0.000 0.234 56 K C 0.255 176.861 176.600 0.009 0.000 1.028 56 K CA -0.530 55.763 56.287 0.010 0.000 0.882 56 K CB 1.429 33.938 32.500 0.015 0.000 1.194 56 K HN 0.465 nan 8.250 nan 0.000 0.458 57 E N -0.506 119.696 120.200 0.004 0.000 2.378 57 E HA 0.206 4.556 4.350 0.000 0.000 0.265 57 E C 0.365 176.973 176.600 0.013 0.000 0.932 57 E CA -0.505 55.899 56.400 0.006 0.000 0.795 57 E CB 1.647 31.339 29.700 -0.015 0.000 1.296 57 E HN 0.579 nan 8.360 nan 0.000 0.438 58 S N -0.444 115.272 115.700 0.027 0.000 2.470 58 S HA 0.025 4.495 4.470 0.000 0.000 0.225 58 S C 0.816 175.445 174.600 0.047 0.000 1.006 58 S CA 0.707 58.938 58.200 0.051 0.000 0.934 58 S CB 0.299 63.556 63.200 0.094 0.000 0.778 58 S HN 0.498 nan 8.310 nan 0.000 0.517 59 T N 0.060 114.606 114.554 -0.014 0.000 2.663 59 T HA 0.349 4.699 4.350 0.000 0.000 0.305 59 T C -2.486 172.050 174.700 -0.274 0.000 1.660 59 T CA -0.603 61.446 62.100 -0.085 0.000 0.976 59 T CB 1.390 70.287 68.868 0.047 0.000 1.705 59 T HN 0.193 nan 8.240 nan 0.000 0.494 60 E N 1.045 120.848 120.200 -0.662 0.000 2.229 60 E HA 0.383 4.733 4.350 0.000 0.000 0.283 60 E C -1.074 175.480 176.600 -0.077 0.000 1.030 60 E CA -0.435 55.704 56.400 -0.436 0.000 0.836 60 E CB 0.257 29.544 29.700 -0.689 0.000 1.068 60 E HN 0.551 nan 8.360 nan 0.000 0.401 61 Y N 7.052 127.238 120.300 -0.189 0.000 2.910 61 Y HA -0.098 4.452 4.550 0.000 0.000 0.358 61 Y C -0.156 175.644 175.900 -0.167 0.000 1.293 61 Y CA 1.182 59.142 58.100 -0.234 0.000 1.630 61 Y CB -0.142 38.214 38.460 -0.175 0.000 1.178 61 Y HN 0.577 nan 8.280 nan 0.000 0.550 62 H N 5.144 123.806 119.070 -0.680 0.000 3.008 62 H HA 0.639 5.195 4.556 0.000 0.000 0.354 62 H C -2.330 172.574 175.328 -0.708 0.000 1.252 62 H CA -1.403 54.235 56.048 -0.684 0.000 1.117 62 H CB 1.476 30.866 29.762 -0.619 0.000 1.857 62 H HN 0.602 nan 8.280 nan 0.000 0.547 63 L N 2.276 123.204 121.223 -0.491 0.000 2.439 63 L HA 0.328 4.668 4.340 0.000 0.000 0.270 63 L C -1.209 175.490 176.870 -0.285 0.000 0.972 63 L CA -0.334 54.289 54.840 -0.361 0.000 0.836 63 L CB 1.589 43.470 42.059 -0.297 0.000 1.255 63 L HN 0.690 nan 8.230 nan 0.000 0.404 64 H N 4.323 123.341 119.070 -0.088 0.000 2.548 64 H HA 0.294 4.851 4.556 0.000 0.000 0.331 64 H C 0.180 175.396 175.328 -0.186 0.000 1.093 64 H CA 0.041 56.045 56.048 -0.074 0.000 1.367 64 H CB 1.381 31.125 29.762 -0.029 0.000 1.455 64 H HN 0.760 nan 8.280 nan 0.000 0.519 65 H N 1.928 120.820 119.070 -0.297 0.000 2.497 65 H HA -0.041 4.515 4.556 0.000 0.000 0.282 65 H C 0.542 175.487 175.328 -0.638 0.000 1.003 65 H CA 0.797 56.413 56.048 -0.721 0.000 1.307 65 H CB 0.889 30.380 29.762 -0.453 0.000 1.437 65 H HN 0.588 nan 8.280 nan 0.000 0.544 66 Y N 0.228 120.563 120.300 0.059 0.000 2.585 66 Y HA 0.179 4.729 4.550 0.000 0.000 0.272 66 Y C 0.434 176.339 175.900 0.007 0.000 1.119 66 Y CA -0.285 57.845 58.100 0.050 0.000 1.255 66 Y CB 0.953 39.445 38.460 0.054 0.000 1.284 66 Y HN -0.077 nan 8.280 nan 0.000 0.499 67 E N 2.194 122.445 120.200 0.085 0.000 2.194 67 E HA 0.133 4.483 4.350 0.000 0.000 0.284 67 E C -0.605 175.921 176.600 -0.122 0.000 1.035 67 E CA -0.230 56.124 56.400 -0.077 0.000 0.836 67 E CB 0.862 30.397 29.700 -0.275 0.000 1.070 67 E HN 0.276 nan 8.360 nan 0.000 0.401 68 E N 2.305 122.488 120.200 -0.029 0.000 2.392 68 E HA 0.100 4.450 4.350 0.000 0.000 0.259 68 E C -0.166 176.440 176.600 0.009 0.000 1.108 68 E CA 0.322 56.734 56.400 0.021 0.000 0.916 68 E CB 0.896 30.627 29.700 0.051 0.000 0.989 68 E HN 0.418 nan 8.360 nan 0.000 0.432 69 E N -0.191 120.076 120.200 0.111 0.000 2.392 69 E HA 0.630 4.980 4.350 0.000 0.000 0.279 69 E C -1.994 174.730 176.600 0.206 0.000 0.964 69 E CA -0.699 55.797 56.400 0.160 0.000 0.777 69 E CB 1.780 31.611 29.700 0.220 0.000 1.249 69 E HN 0.488 nan 8.360 nan 0.000 0.449 70 A N 1.481 124.390 122.820 0.149 0.000 2.609 70 A HA 0.742 5.062 4.320 0.000 0.000 0.291 70 A C -1.713 175.886 177.584 0.025 0.000 1.096 70 A CA -0.537 51.489 52.037 -0.019 0.000 0.684 70 A CB 1.823 20.817 19.000 -0.010 0.000 1.282 70 A HN 0.289 nan 8.150 nan 0.000 0.412 71 V N 0.479 120.314 119.914 -0.132 0.000 2.733 71 V HA 0.497 4.617 4.120 0.000 0.000 0.306 71 V C -1.672 174.470 176.094 0.080 0.000 1.084 71 V CA -0.386 61.929 62.300 0.026 0.000 0.905 71 V CB 1.787 33.628 31.823 0.030 0.000 1.010 71 V HN 0.907 nan 8.190 nan 0.000 0.424 72 Y N 3.794 124.155 120.300 0.100 0.000 2.326 72 Y HA 0.685 5.235 4.550 0.000 0.000 0.331 72 Y C -0.311 175.650 175.900 0.103 0.000 0.962 72 Y CA -0.746 57.452 58.100 0.164 0.000 1.167 72 Y CB 1.849 40.443 38.460 0.223 0.000 1.148 72 Y HN 0.461 nan 8.280 nan 0.000 0.463 73 V N 8.108 127.855 119.914 -0.278 0.000 2.488 73 V HA 0.073 4.193 4.120 0.000 0.000 0.277 73 V C 0.754 176.707 176.094 -0.236 0.000 1.046 73 V CA 0.223 62.413 62.300 -0.185 0.000 0.986 73 V CB 0.999 32.733 31.823 -0.148 0.000 0.989 73 V HN 0.950 nan 8.190 nan 0.000 0.475 74 L N 3.303 124.500 121.223 -0.043 0.000 2.362 74 L HA 0.246 4.586 4.340 0.000 0.000 0.204 74 L C 0.853 177.726 176.870 0.005 0.000 1.060 74 L CA 0.625 55.475 54.840 0.015 0.000 0.827 74 L CB 0.468 42.583 42.059 0.094 0.000 1.027 74 L HN 0.842 nan 8.230 nan 0.000 0.474 75 S N -1.466 114.238 115.700 0.007 0.000 2.565 75 S HA 0.716 5.186 4.470 0.000 0.000 0.269 75 S C -0.245 174.360 174.600 0.008 0.000 1.153 75 S CA -0.232 57.972 58.200 0.008 0.000 0.835 75 S CB 1.831 65.044 63.200 0.021 0.000 1.122 75 S HN 0.470 nan 8.310 nan 0.000 0.462 76 G N 1.099 109.903 108.800 0.007 0.000 2.782 76 G HA2 0.053 4.013 3.960 0.000 0.000 0.228 76 G HA3 0.053 4.013 3.960 0.000 0.000 0.228 76 G C -1.318 173.584 174.900 0.004 0.000 1.372 76 G CA -0.361 44.744 45.100 0.009 0.000 0.862 76 G HN 0.931 nan 8.290 nan 0.000 0.547 77 K N -0.408 119.998 120.400 0.009 0.000 2.464 77 K HA 0.721 5.041 4.320 0.000 0.000 0.253 77 K C 0.309 176.920 176.600 0.018 0.000 0.933 77 K CA -0.254 56.039 56.287 0.010 0.000 0.801 77 K CB 2.263 34.769 32.500 0.009 0.000 1.271 77 K HN 1.232 nan 8.250 nan 0.000 0.430 78 G N 0.109 108.923 108.800 0.023 0.000 2.921 78 G HA2 0.569 4.529 3.960 0.000 0.000 0.291 78 G HA3 0.569 4.529 3.960 0.000 0.000 0.291 78 G C -1.345 173.580 174.900 0.042 0.000 1.370 78 G CA -0.472 44.648 45.100 0.033 0.000 0.847 78 G HN 0.333 nan 8.290 nan 0.000 0.532 79 T N 0.754 115.338 114.554 0.051 0.000 2.840 79 T HA 0.432 4.782 4.350 0.000 0.000 0.287 79 T C -0.942 173.816 174.700 0.097 0.000 0.991 79 T CA -0.266 61.872 62.100 0.063 0.000 0.964 79 T CB 1.463 70.352 68.868 0.034 0.000 0.954 79 T HN 0.507 nan 8.240 nan 0.000 0.438 80 L N 4.215 125.525 121.223 0.146 0.000 2.265 80 L HA 0.580 4.921 4.340 0.000 0.000 0.288 80 L C 0.197 177.215 176.870 0.246 0.000 1.058 80 L CA 0.499 55.464 54.840 0.208 0.000 0.809 80 L CB 0.478 42.663 42.059 0.209 0.000 1.179 80 L HN 0.578 nan 8.230 nan 0.000 0.429 84 N N 1.284 120.040 118.700 0.094 0.000 2.120 84 N HA -0.083 4.657 4.740 0.000 0.000 0.188 84 N C -0.066 175.434 175.510 -0.017 0.000 1.024 84 N CA 1.169 54.232 53.050 0.021 0.000 0.852 84 N CB -0.013 38.478 38.487 0.007 0.000 1.003 84 N HN 0.257 nan 8.380 nan 0.000 0.424 85 D N 0.965 121.363 120.400 -0.003 0.000 2.313 85 D HA 0.156 4.796 4.640 0.000 0.000 0.247 85 D C -0.246 175.918 176.300 -0.228 0.000 1.094 85 D CA 0.199 54.101 54.000 -0.162 0.000 0.925 85 D CB 1.082 41.756 40.800 -0.210 0.000 1.188 85 D HN 0.004 nan 8.370 nan 0.000 0.430 86 Q N 0.131 119.689 119.800 -0.404 0.000 2.337 86 Q HA 0.440 4.780 4.340 0.000 0.000 0.266 86 Q C -1.435 174.271 176.000 -0.489 0.000 1.023 86 Q CA -0.531 55.104 55.803 -0.281 0.000 0.829 86 Q CB 1.772 30.421 28.738 -0.148 0.000 1.306 86 Q HN 0.366 nan 8.270 nan 0.000 0.449 87 Y N 1.954 122.265 120.300 0.020 0.000 2.406 87 Y HA 0.467 5.017 4.550 0.000 0.000 0.340 87 Y C -2.226 173.680 175.900 0.009 0.000 0.975 87 Y CA -2.534 55.573 58.100 0.012 0.000 1.056 87 Y CB 1.655 40.122 38.460 0.011 0.000 1.210 87 Y HN 0.504 nan 8.280 nan 0.000 0.448 88 P HA 0.285 nan 4.420 nan 0.000 0.275 88 P C -0.643 176.706 177.300 0.082 0.000 1.228 88 P CA 0.013 63.163 63.100 0.083 0.000 0.786 88 P CB 1.378 33.108 31.700 0.050 0.000 0.927 89 I N -1.207 119.394 120.570 0.052 0.000 2.785 89 I HA 0.922 5.092 4.170 0.000 0.000 0.302 89 I C -1.022 175.097 176.117 0.003 0.000 1.069 89 I CA -1.352 59.961 61.300 0.021 0.000 1.045 89 I CB 2.416 40.424 38.000 0.014 0.000 1.236 89 I HN 0.382 nan 8.210 nan 0.000 0.429 90 A N 3.922 126.729 122.820 -0.022 0.000 2.583 90 A HA 0.901 5.221 4.320 0.000 0.000 0.289 90 A C -3.043 174.498 177.584 -0.070 0.000 1.151 90 A CA -1.666 50.353 52.037 -0.030 0.000 0.695 90 A CB 1.279 20.269 19.000 -0.017 0.000 1.290 90 A HN 0.559 nan 8.150 nan 0.000 0.419 91 P HA 0.373 nan 4.420 nan 0.000 0.268 91 P C 0.905 178.111 177.300 -0.157 0.000 1.204 91 P CA 2.062 65.094 63.100 -0.114 0.000 0.768 91 P CB 0.789 32.454 31.700 -0.058 0.000 0.842 92 G N 1.581 110.179 108.800 -0.337 0.000 2.195 92 G HA2 -0.183 3.777 3.960 0.000 0.000 0.246 92 G HA3 -0.183 3.777 3.960 0.000 0.000 0.246 92 G C -0.089 174.640 174.900 -0.286 0.000 0.984 92 G CA -0.317 44.580 45.100 -0.338 0.000 0.633 92 G HN 0.493 nan 8.290 nan 0.000 0.525 93 D N -0.148 120.102 120.400 -0.249 0.000 2.341 93 D HA 0.592 5.232 4.640 0.000 0.000 0.245 93 D C -0.277 175.992 176.300 -0.051 0.000 1.106 93 D CA 0.133 54.072 54.000 -0.102 0.000 0.905 93 D CB 1.098 41.850 40.800 -0.080 0.000 1.202 93 D HN 0.160 nan 8.370 nan 0.000 0.426 94 F N 1.827 121.741 119.950 -0.061 0.000 2.540 94 F HA 0.508 5.035 4.527 0.000 0.000 0.317 94 F C -1.282 174.467 175.800 -0.085 0.000 1.104 94 F CA -0.887 57.127 58.000 0.022 0.000 0.913 94 F CB 1.493 40.569 39.000 0.126 0.000 1.170 94 F HN 0.069 nan 8.300 nan 0.000 0.450 95 V N 5.397 124.778 119.914 -0.888 0.000 2.638 95 V HA 0.898 5.018 4.120 0.000 0.000 0.306 95 V C -0.656 174.623 176.094 -1.359 0.000 1.052 95 V CA -0.111 61.632 62.300 -0.929 0.000 0.885 95 V CB 1.508 32.957 31.823 -0.624 0.000 0.999 95 V HN 1.059 nan 8.190 nan 0.000 0.424 96 G N 4.857 112.957 108.800 -1.166 0.000 2.482 96 G HA2 0.708 4.668 3.960 0.000 0.000 0.317 96 G HA3 0.708 4.668 3.960 0.000 0.000 0.317 96 G C -1.602 172.750 174.900 -0.913 0.000 1.241 96 G CA -0.480 44.127 45.100 -0.821 0.000 0.967 96 G HN 0.544 nan 8.290 nan 0.000 0.482 97 F N 1.902 121.763 119.950 -0.149 0.000 2.443 97 F HA 0.361 4.888 4.527 0.000 0.000 0.369 97 F C -2.096 173.683 175.800 -0.035 0.000 1.090 97 F CA -2.081 55.862 58.000 -0.094 0.000 1.129 97 F CB 2.130 41.079 39.000 -0.086 0.000 1.367 97 F HN 0.164 nan 8.300 nan 0.000 0.465 98 P HA 0.022 nan 4.420 nan 0.000 0.270 98 P C -0.232 177.116 177.300 0.080 0.000 1.223 98 P CA -0.664 62.477 63.100 0.069 0.000 0.785 98 P CB 0.381 32.104 31.700 0.037 0.000 0.923 99 C N 2.375 121.703 119.300 0.046 0.000 2.611 99 C HA 0.084 4.544 4.460 0.000 0.000 0.416 99 C C 1.118 176.113 174.990 0.009 0.000 1.366 99 C CA -0.066 58.938 59.018 -0.023 0.000 1.761 99 C CB -1.703 26.011 27.740 -0.045 0.000 2.619 99 C HN 0.797 nan 8.230 nan 0.000 0.606 100 H N 0.492 119.498 119.070 -0.107 0.000 3.179 100 H HA -0.259 4.297 4.556 0.000 0.000 0.250 100 H C 1.490 176.763 175.328 -0.091 0.000 1.142 100 H CA 1.478 57.422 56.048 -0.173 0.000 1.165 100 H CB -1.618 28.010 29.762 -0.224 0.000 1.253 100 H HN 1.013 nan 8.280 nan 0.000 0.325 101 A N 0.633 123.491 122.820 0.062 0.000 1.855 101 A HA 0.536 4.856 4.320 0.000 0.000 0.213 101 A C 1.295 178.918 177.584 0.066 0.000 1.195 101 A CA 1.388 53.465 52.037 0.068 0.000 0.610 101 A CB 0.379 19.427 19.000 0.081 0.000 0.837 101 A HN 0.871 nan 8.150 nan 0.000 0.444 102 A N -1.781 121.090 122.820 0.085 0.000 2.532 102 A HA 0.622 4.942 4.320 0.000 0.000 0.296 102 A C -0.252 177.291 177.584 -0.068 0.000 1.058 102 A CA -0.041 52.037 52.037 0.068 0.000 0.729 102 A CB 0.086 19.194 19.000 0.180 0.000 1.285 102 A HN 1.535 nan 8.150 nan 0.000 0.396 103 A N 2.892 125.580 122.820 -0.221 0.000 2.425 103 A HA 0.678 4.998 4.320 0.000 0.000 0.249 103 A C 0.218 177.470 177.584 -0.552 0.000 1.084 103 A CA 0.529 52.204 52.037 -0.604 0.000 0.781 103 A CB -0.017 18.436 19.000 -0.912 0.000 1.019 103 A HN 1.992 nan 8.150 nan 0.000 0.490 104 H N -0.120 118.404 119.070 -0.909 0.000 3.017 104 H HA 0.775 5.331 4.556 0.000 0.000 0.346 104 H C -1.519 173.594 175.328 -0.358 0.000 1.286 104 H CA -0.013 55.766 56.048 -0.449 0.000 1.120 104 H CB 1.170 30.669 29.762 -0.439 0.000 1.860 104 H HN 0.809 nan 8.280 nan 0.000 0.542 105 S N 1.231 116.861 115.700 -0.117 0.000 2.570 105 S HA 0.642 5.112 4.470 0.000 0.000 0.270 105 S C -1.473 173.203 174.600 0.126 0.000 1.149 105 S CA -0.745 57.367 58.200 -0.147 0.000 0.837 105 S CB 1.400 64.587 63.200 -0.023 0.000 1.124 105 S HN 0.541 nan 8.310 nan 0.000 0.465 106 I N 2.957 123.593 120.570 0.109 0.000 2.465 106 I HA 0.464 4.634 4.170 0.000 0.000 0.291 106 I C -0.170 175.986 176.117 0.065 0.000 1.014 106 I CA -0.475 60.899 61.300 0.124 0.000 1.093 106 I CB 2.302 40.392 38.000 0.149 0.000 1.267 106 I HN 0.719 nan 8.210 nan 0.000 0.431 107 S N 3.768 119.499 115.700 0.052 0.000 2.568 107 S HA 0.483 4.953 4.470 0.000 0.000 0.302 107 S C -0.655 173.964 174.600 0.031 0.000 1.082 107 S CA -0.856 57.362 58.200 0.029 0.000 1.009 107 S CB 1.940 65.147 63.200 0.011 0.000 1.069 107 S HN 0.570 nan 8.310 nan 0.000 0.500 108 N N 1.189 119.904 118.700 0.024 0.000 2.589 108 N HA 0.262 5.002 4.740 0.000 0.000 0.232 108 N C -0.981 174.539 175.510 0.016 0.000 1.015 108 N CA -0.446 52.618 53.050 0.023 0.000 0.931 108 N CB 0.534 39.036 38.487 0.025 0.000 1.150 108 N HN 0.600 nan 8.380 nan 0.000 0.512 109 D N 1.787 122.196 120.400 0.013 0.000 2.427 109 D HA 0.192 4.832 4.640 0.000 0.000 0.224 109 D C 0.870 177.174 176.300 0.008 0.000 1.157 109 D CA -0.057 53.948 54.000 0.008 0.000 0.828 109 D CB 0.501 41.303 40.800 0.003 0.000 0.974 109 D HN 0.603 nan 8.370 nan 0.000 0.498 110 G N 0.213 109.020 108.800 0.011 0.000 2.641 110 G HA2 0.320 4.280 3.960 0.000 0.000 0.239 110 G HA3 0.320 4.280 3.960 0.000 0.000 0.239 110 G C 0.842 175.749 174.900 0.011 0.000 1.402 110 G CA -0.012 45.095 45.100 0.011 0.000 1.046 110 G HN 0.108 nan 8.290 nan 0.000 0.565 111 T N -2.700 111.861 114.554 0.011 0.000 3.043 111 T HA 0.380 4.730 4.350 0.000 0.000 0.272 111 T C -0.009 174.699 174.700 0.013 0.000 0.990 111 T CA -0.084 62.023 62.100 0.011 0.000 0.897 111 T CB 0.529 69.403 68.868 0.009 0.000 1.111 111 T HN 0.281 nan 8.240 nan 0.000 0.529 112 E N 1.480 121.689 120.200 0.015 0.000 2.369 112 E HA 0.417 4.767 4.350 0.000 0.000 0.270 112 E C -0.778 175.834 176.600 0.020 0.000 0.909 112 E CA -0.672 55.738 56.400 0.017 0.000 0.775 112 E CB 1.731 31.440 29.700 0.016 0.000 1.270 112 E HN 0.095 nan 8.360 nan 0.000 0.445 113 T N 1.448 116.016 114.554 0.024 0.000 2.934 113 T HA 0.073 4.423 4.350 0.000 0.000 0.306 113 T C 0.202 174.919 174.700 0.028 0.000 1.042 113 T CA -0.085 62.032 62.100 0.028 0.000 1.145 113 T CB -0.011 68.876 68.868 0.032 0.000 0.982 113 T HN 0.139 nan 8.240 nan 0.000 0.544 114 L N 5.849 127.090 121.223 0.031 0.000 2.260 114 L HA 0.503 4.843 4.340 0.000 0.000 0.289 114 L C -0.792 176.102 176.870 0.040 0.000 1.057 114 L CA -0.219 54.640 54.840 0.031 0.000 0.811 114 L CB 0.712 42.790 42.059 0.033 0.000 1.184 114 L HN 0.427 nan 8.230 nan 0.000 0.429 115 V N 4.995 124.932 119.914 0.040 0.000 2.409 115 V HA 0.546 4.666 4.120 0.000 0.000 0.291 115 V C -0.311 175.819 176.094 0.061 0.000 1.020 115 V CA -0.454 61.878 62.300 0.053 0.000 0.848 115 V CB 1.214 33.068 31.823 0.052 0.000 0.990 115 V HN 0.911 nan 8.190 nan 0.000 0.430 116 C N 4.904 124.253 119.300 0.083 0.000 2.889 116 C HA 0.635 5.096 4.460 0.000 0.000 0.307 116 C C -0.213 174.863 174.990 0.144 0.000 1.251 116 C CA -1.001 58.080 59.018 0.106 0.000 1.593 116 C CB 1.888 29.688 27.740 0.100 0.000 2.104 116 C HN 0.762 nan 8.230 nan 0.000 0.476 117 L N 2.173 123.510 121.223 0.190 0.000 2.275 117 L HA 0.587 4.927 4.340 0.000 0.000 0.288 117 L C -0.594 176.399 176.870 0.203 0.000 1.046 117 L CA -0.214 54.745 54.840 0.198 0.000 0.805 117 L CB 1.131 43.319 42.059 0.215 0.000 1.193 117 L HN 0.430 nan 8.230 nan 0.000 0.426 118 V N 5.612 125.650 119.914 0.208 0.000 2.417 118 V HA 0.472 4.592 4.120 0.000 0.000 0.291 118 V C -0.010 176.224 176.094 0.233 0.000 1.024 118 V CA -0.369 62.061 62.300 0.216 0.000 0.861 118 V CB 1.927 33.876 31.823 0.211 0.000 0.985 118 V HN 0.503 nan 8.190 nan 0.000 0.436 119 I N 3.868 124.557 120.570 0.198 0.000 2.466 119 I HA 0.799 4.969 4.170 0.000 0.000 0.289 119 I C 0.402 176.610 176.117 0.151 0.000 1.026 119 I CA -0.221 61.177 61.300 0.164 0.000 1.078 119 I CB 2.118 40.209 38.000 0.152 0.000 1.249 119 I HN 0.749 nan 8.210 nan 0.000 0.429 120 G N 4.330 113.209 108.800 0.131 0.000 2.690 120 G HA2 0.495 4.455 3.960 0.000 0.000 0.293 120 G HA3 0.495 4.455 3.960 0.000 0.000 0.293 120 G C -1.511 173.425 174.900 0.060 0.000 1.399 120 G CA -0.540 44.613 45.100 0.087 0.000 0.890 120 G HN 0.482 nan 8.290 nan 0.000 0.485 121 Q N -0.118 119.697 119.800 0.026 0.000 2.354 121 Q HA 0.369 4.709 4.340 0.000 0.000 0.244 121 Q C -0.193 175.825 176.000 0.030 0.000 0.969 121 Q CA 0.103 55.927 55.803 0.036 0.000 0.885 121 Q CB 1.385 30.139 28.738 0.028 0.000 1.241 121 Q HN 0.326 nan 8.270 nan 0.000 0.461 122 R N 2.081 122.617 120.500 0.059 0.000 2.337 122 R HA 0.462 4.803 4.340 0.000 0.000 0.319 122 R C -0.983 175.357 176.300 0.066 0.000 0.954 122 R CA -0.319 55.811 56.100 0.051 0.000 0.840 122 R CB 0.773 31.100 30.300 0.045 0.000 1.164 122 R HN 0.444 nan 8.270 nan 0.000 0.472 123 L N 1.697 122.944 121.223 0.040 0.000 2.341 123 L HA 0.327 4.667 4.340 0.000 0.000 0.267 123 L C 0.588 177.466 176.870 0.014 0.000 1.009 123 L CA -0.812 54.051 54.840 0.039 0.000 0.819 123 L CB 2.067 44.145 42.059 0.031 0.000 1.323 123 L HN 0.477 nan 8.230 nan 0.000 0.425 124 D N 0.307 120.713 120.400 0.011 0.000 2.218 124 D HA -0.081 4.559 4.640 0.000 0.000 0.204 124 D C 0.067 176.345 176.300 -0.037 0.000 0.976 124 D CA 1.427 55.425 54.000 -0.002 0.000 0.853 124 D CB 0.278 41.079 40.800 0.002 0.000 0.939 124 D HN 0.464 nan 8.370 nan 0.000 0.481 125 Q N -0.008 119.747 119.800 -0.074 0.000 2.337 125 Q HA 0.510 4.850 4.340 0.000 0.000 0.270 125 Q C -1.228 174.689 176.000 -0.138 0.000 1.043 125 Q CA -0.613 55.112 55.803 -0.129 0.000 0.794 125 Q CB 2.707 31.326 28.738 -0.197 0.000 1.281 125 Q HN -0.180 nan 8.270 nan 0.000 0.446 126 D N 0.604 120.948 120.400 -0.094 0.000 2.615 126 D HA 0.607 5.247 4.640 0.000 0.000 0.267 126 D C -1.687 174.604 176.300 -0.015 0.000 1.236 126 D CA -0.513 53.503 54.000 0.026 0.000 0.839 126 D CB 2.383 43.214 40.800 0.050 0.000 1.380 126 D HN 0.240 nan 8.370 nan 0.000 0.433 127 V N 1.049 120.966 119.914 0.005 0.000 2.638 127 V HA 0.622 4.742 4.120 0.000 0.000 0.306 127 V C -0.576 175.274 176.094 -0.405 0.000 1.052 127 V CA -0.732 61.377 62.300 -0.318 0.000 0.885 127 V CB 1.827 33.349 31.823 -0.502 0.000 0.999 127 V HN 0.432 nan 8.190 nan 0.000 0.424 128 V N 3.027 122.660 119.914 -0.469 0.000 2.531 128 V HA 0.550 4.670 4.120 0.000 0.000 0.301 128 V C -0.994 174.718 176.094 -0.637 0.000 1.034 128 V CA -0.677 61.296 62.300 -0.545 0.000 0.865 128 V CB 2.123 33.581 31.823 -0.607 0.000 0.995 128 V HN 0.814 nan 8.190 nan 0.000 0.424 129 D N 2.493 122.550 120.400 -0.571 0.000 2.163 129 D HA 0.493 5.133 4.640 0.000 0.000 0.248 129 D C -1.088 174.815 176.300 -0.661 0.000 1.035 129 D CA -0.037 53.700 54.000 -0.440 0.000 0.872 129 D CB 1.851 42.554 40.800 -0.161 0.000 1.183 129 D HN 0.506 nan 8.370 nan 0.000 0.445 130 Y N 1.045 121.286 120.300 -0.098 0.000 2.863 130 Y HA 0.248 4.798 4.550 0.000 0.000 0.348 130 Y C -1.676 174.172 175.900 -0.088 0.000 1.028 130 Y CA -1.938 56.104 58.100 -0.097 0.000 1.213 130 Y CB 1.556 39.959 38.460 -0.096 0.000 1.120 130 Y HN 0.219 nan 8.280 nan 0.000 0.598 131 P HA -0.133 nan 4.420 nan 0.000 0.218 131 P C 0.997 178.176 177.300 -0.202 0.000 1.148 131 P CA 1.463 64.542 63.100 -0.035 0.000 0.822 131 P CB 0.494 32.240 31.700 0.077 0.000 0.784 132 N N -0.954 117.713 118.700 -0.056 0.000 2.459 132 N HA -0.087 4.653 4.740 0.000 0.000 0.181 132 N C 1.436 176.813 175.510 -0.221 0.000 1.046 132 N CA 0.892 53.833 53.050 -0.182 0.000 0.904 132 N CB -0.366 38.056 38.487 -0.109 0.000 0.964 132 N HN 0.253 nan 8.380 nan 0.000 0.444 133 Q N -0.187 119.532 119.800 -0.134 0.000 2.356 133 Q HA 0.081 4.421 4.340 0.000 0.000 0.205 133 Q C -0.397 175.626 176.000 0.039 0.000 0.901 133 Q CA -0.044 55.730 55.803 -0.049 0.000 0.938 133 Q CB -0.046 28.668 28.738 -0.039 0.000 1.081 133 Q HN 0.430 nan 8.270 nan 0.000 0.517 134 H N 0.088 119.198 119.070 0.067 0.000 2.692 134 H HA -0.148 4.408 4.556 0.000 0.000 0.316 134 H C -0.537 174.833 175.328 0.070 0.000 1.176 134 H CA 0.947 57.031 56.048 0.061 0.000 1.142 134 H CB -1.586 28.202 29.762 0.043 0.000 1.475 134 H HN 0.223 nan 8.280 nan 0.000 0.423 135 K N 0.619 121.111 120.400 0.153 0.000 2.426 135 K HA 0.577 4.897 4.320 0.000 0.000 0.251 135 K C 0.260 176.946 176.600 0.143 0.000 0.941 135 K CA -0.776 55.604 56.287 0.155 0.000 0.808 135 K CB 2.959 35.553 32.500 0.155 0.000 1.265 135 K HN 0.124 nan 8.250 nan 0.000 0.432 136 R N 2.568 123.102 120.500 0.058 0.000 2.494 136 R HA 0.407 4.747 4.340 0.000 0.000 0.305 136 R C -1.550 174.659 176.300 -0.151 0.000 0.959 136 R CA -0.793 55.227 56.100 -0.134 0.000 0.864 136 R CB 0.921 31.049 30.300 -0.287 0.000 1.159 136 R HN 0.460 nan 8.270 nan 0.000 0.446 137 L N 4.953 126.067 121.223 -0.182 0.000 2.296 137 L HA 0.422 4.762 4.340 0.000 0.000 0.286 137 L C -1.732 174.934 176.870 -0.340 0.000 1.023 137 L CA -0.345 54.437 54.840 -0.096 0.000 0.812 137 L CB 1.007 43.119 42.059 0.089 0.000 1.223 137 L HN 0.586 nan 8.230 nan 0.000 0.421 138 Y N 4.754 125.017 120.300 -0.062 0.000 2.353 138 Y HA 0.548 5.098 4.550 0.000 0.000 0.340 138 Y C 0.203 176.011 175.900 -0.154 0.000 0.972 138 Y CA -0.446 57.594 58.100 -0.099 0.000 1.157 138 Y CB 1.026 39.456 38.460 -0.049 0.000 1.157 138 Y HN 0.516 nan 8.280 nan 0.000 0.495 139 R N 3.484 123.911 120.500 -0.122 0.000 2.360 139 R HA 0.422 4.762 4.340 0.000 0.000 0.318 139 R C -1.449 174.782 176.300 -0.115 0.000 0.950 139 R CA -0.478 55.462 56.100 -0.265 0.000 0.837 139 R CB 0.464 30.408 30.300 -0.592 0.000 1.165 139 R HN 0.694 nan 8.270 nan 0.000 0.458 140 N N 4.201 122.878 118.700 -0.038 0.000 2.617 140 N HA 0.125 4.865 4.740 0.000 0.000 0.263 140 N C -1.205 174.318 175.510 0.022 0.000 1.074 140 N CA -0.453 52.589 53.050 -0.012 0.000 0.841 140 N CB 1.331 39.818 38.487 -0.001 0.000 1.221 140 N HN 0.718 nan 8.380 nan 0.000 0.529 141 N N 1.544 120.254 118.700 0.016 0.000 2.686 141 N HA -0.241 4.499 4.740 0.000 0.000 0.261 141 N C 0.956 176.511 175.510 0.075 0.000 1.001 141 N CA 1.236 54.308 53.050 0.038 0.000 0.764 141 N CB -0.560 37.940 38.487 0.021 0.000 0.898 141 N HN 0.989 nan 8.380 nan 0.000 0.544 142 G N -0.108 108.774 108.800 0.136 0.000 2.225 142 G HA2 -0.350 3.610 3.960 0.000 0.000 0.254 142 G HA3 -0.350 3.610 3.960 0.000 0.000 0.254 142 G C -0.121 174.936 174.900 0.261 0.000 0.988 142 G CA 0.699 45.919 45.100 0.200 0.000 0.625 142 G HN 0.649 nan 8.290 nan 0.000 0.527 143 E N 0.226 120.551 120.200 0.208 0.000 2.167 143 E HA 0.463 4.813 4.350 0.000 0.000 0.284 143 E C -0.591 176.206 176.600 0.328 0.000 1.016 143 E CA -1.047 55.480 56.400 0.212 0.000 0.817 143 E CB 0.321 30.086 29.700 0.109 0.000 1.080 143 E HN 0.251 nan 8.360 nan 0.000 0.397 144 W N 3.507 124.794 121.300 -0.022 0.000 2.391 144 W HA 0.372 5.032 4.660 0.000 0.000 0.311 144 W C -0.355 176.178 176.519 0.024 0.000 1.087 144 W CA -0.671 56.663 57.345 -0.017 0.000 1.209 144 W CB 0.894 30.297 29.460 -0.095 0.000 1.273 144 W HN 0.450 nan 8.180 nan 0.000 0.482 145 N N 3.421 122.273 118.700 0.253 0.000 2.531 145 N HA 0.362 5.102 4.740 0.000 0.000 0.268 145 N C -1.669 174.006 175.510 0.274 0.000 1.023 145 N CA -0.742 52.448 53.050 0.232 0.000 0.896 145 N CB 1.508 40.117 38.487 0.205 0.000 1.233 145 N HN 0.173 nan 8.380 nan 0.000 0.512 146 L N 3.866 125.237 121.223 0.245 0.000 2.282 146 L HA 0.555 4.895 4.340 0.000 0.000 0.288 146 L C -1.076 175.918 176.870 0.208 0.000 1.033 146 L CA -0.510 54.474 54.840 0.241 0.000 0.807 146 L CB 1.295 43.519 42.059 0.274 0.000 1.209 146 L HN 0.160 nan 8.230 nan 0.000 0.423 147 V N 4.079 124.117 119.914 0.206 0.000 2.709 147 V HA 0.443 4.563 4.120 0.000 0.000 0.308 147 V C -0.336 175.848 176.094 0.150 0.000 1.062 147 V CA -0.994 61.421 62.300 0.191 0.000 0.901 147 V CB 1.711 33.701 31.823 0.279 0.000 1.003 147 V HN 0.641 nan 8.190 nan 0.000 0.425 151 D N 0.432 120.870 120.400 0.064 0.000 2.328 151 D HA 0.276 4.916 4.640 0.000 0.000 0.221 151 D C 0.113 176.457 176.300 0.074 0.000 1.072 151 D CA 0.463 54.501 54.000 0.063 0.000 0.850 151 D CB 0.349 41.190 40.800 0.068 0.000 0.922 151 D HN 0.540 nan 8.370 nan 0.000 0.516 152 I N 0.947 121.570 120.570 0.087 0.000 2.321 152 I HA 0.129 4.299 4.170 0.000 0.000 0.291 152 I C 0.266 176.428 176.117 0.076 0.000 0.998 152 I CA -0.565 60.796 61.300 0.101 0.000 1.227 152 I CB 1.239 39.326 38.000 0.145 0.000 1.368 152 I HN -0.447 nan 8.210 nan 0.000 0.466 153 R N 4.883 125.420 120.500 0.061 0.000 2.205 153 R HA 0.331 4.671 4.340 0.000 0.000 0.342 153 R C -0.406 175.926 176.300 0.054 0.000 1.058 153 R CA -0.652 55.476 56.100 0.048 0.000 0.904 153 R CB 0.749 31.069 30.300 0.033 0.000 1.089 153 R HN 0.435 nan 8.270 nan 0.000 0.471 154 V N 5.836 125.784 119.914 0.057 0.000 2.372 154 V HA 0.147 4.267 4.120 0.000 0.000 0.261 154 V C 1.552 177.674 176.094 0.046 0.000 1.055 154 V CA 0.131 62.468 62.300 0.062 0.000 0.930 154 V CB 0.459 32.322 31.823 0.066 0.000 1.031 154 V HN 0.777 nan 8.190 nan 0.000 0.479 155 L N 4.023 125.271 121.223 0.042 0.000 2.249 155 L HA 0.248 4.588 4.340 0.000 0.000 0.207 155 L C 1.026 177.915 176.870 0.032 0.000 1.090 155 L CA 0.939 55.798 54.840 0.032 0.000 0.802 155 L CB -0.063 42.012 42.059 0.027 0.000 0.947 155 L HN 0.517 nan 8.230 nan 0.000 0.453 156 R N -0.504 120.019 120.500 0.039 0.000 2.698 156 R HA 0.396 4.736 4.340 0.000 0.000 0.275 156 R C -0.988 175.339 176.300 0.045 0.000 1.001 156 R CA -0.662 55.460 56.100 0.036 0.000 0.896 156 R CB 2.511 32.831 30.300 0.033 0.000 1.218 156 R HN -0.156 nan 8.270 nan 0.000 0.462 157 E N 0.000 120.221 120.200 0.034 0.000 2.725 157 E HA 0.000 4.350 4.350 0.000 0.000 0.291 157 E CA 0.000 56.420 56.400 0.034 0.000 0.976 157 E CB 0.000 29.711 29.700 0.019 0.000 0.812 157 E HN 0.000 nan 8.360 nan 0.000 0.440