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 1jyo_1_D DATA FIRST_RESID 1 DATA SEQUENCE LQAHQDIIAN IGEKLGLPLT FDDNNQCLLL LDSDIFTSIE AKDDIWLLNG DATA SEQUENCE MIIPLSPVCG DSIWRQIMVI NGELAANNEG TLAYIDAAET LLLIHAITDL DATA SEQUENCE TNTYHIISQL ESFVNQQEAL KNILQEYAKV 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 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.976 176.870 0.176 0.000 1.165 1 L CA 0.000 54.946 54.840 0.177 0.000 0.813 1 L CB 0.000 42.119 42.059 0.100 0.000 0.961 2 Q N 1.228 121.093 119.800 0.108 0.000 2.084 2 Q HA -0.074 4.270 4.340 0.007 0.000 0.202 2 Q C 2.008 178.070 176.000 0.104 0.000 0.978 2 Q CA 2.584 58.447 55.803 0.100 0.000 0.844 2 Q CB -0.126 28.648 28.738 0.061 0.000 0.898 2 Q HN 0.543 nan 8.270 nan 0.000 0.426 3 A N -0.003 122.842 122.820 0.042 0.000 1.908 3 A HA -0.247 4.077 4.320 0.007 0.000 0.218 3 A C 1.967 179.591 177.584 0.067 0.000 1.181 3 A CA 1.810 53.841 52.037 -0.009 0.000 0.627 3 A CB -0.998 17.926 19.000 -0.127 0.000 0.818 3 A HN 0.561 nan 8.150 nan 0.000 0.445 4 H N -0.433 118.772 119.070 0.224 0.000 2.353 4 H HA -0.090 4.470 4.556 0.007 0.000 0.300 4 H C 2.247 177.895 175.328 0.532 0.000 1.090 4 H CA 1.712 58.016 56.048 0.425 0.000 1.327 4 H CB -0.188 29.714 29.762 0.234 0.000 1.383 4 H HN 0.521 nan 8.280 nan 0.000 0.508 5 Q N 0.617 120.702 119.800 0.474 0.000 2.170 5 Q HA -0.106 4.238 4.340 0.007 0.000 0.203 5 Q C 1.681 177.818 176.000 0.228 0.000 0.976 5 Q CA 0.924 56.930 55.803 0.339 0.000 0.858 5 Q CB -0.103 28.769 28.738 0.223 0.000 0.907 5 Q HN 0.548 nan 8.270 nan 0.000 0.433 6 D N 0.405 120.923 120.400 0.196 0.000 2.123 6 D HA -0.051 4.593 4.640 0.007 0.000 0.200 6 D C 2.071 178.465 176.300 0.157 0.000 0.976 6 D CA 0.619 54.699 54.000 0.134 0.000 0.831 6 D CB -0.123 40.731 40.800 0.089 0.000 0.974 6 D HN 0.250 nan 8.370 nan 0.000 0.469 7 I N 0.790 121.499 120.570 0.231 0.000 2.179 7 I HA -0.189 3.985 4.170 0.007 0.000 0.242 7 I C 2.516 178.833 176.117 0.333 0.000 1.088 7 I CA 0.699 62.143 61.300 0.240 0.000 1.357 7 I CB -0.067 38.071 38.000 0.230 0.000 1.051 7 I HN -0.060 nan 8.210 nan 0.000 0.409 8 I N 0.633 121.469 120.570 0.444 0.000 2.676 8 I HA -0.217 3.957 4.170 0.007 0.000 0.259 8 I C 2.587 178.742 176.117 0.063 0.000 1.194 8 I CA 0.959 62.395 61.300 0.228 0.000 1.473 8 I CB 0.002 37.845 38.000 -0.262 0.000 1.096 8 I HN 0.165 nan 8.210 nan 0.000 0.443 9 A N 0.730 123.595 122.820 0.075 0.000 1.930 9 A HA -0.188 4.136 4.320 0.007 0.000 0.217 9 A C 1.984 179.595 177.584 0.046 0.000 1.175 9 A CA 1.614 53.673 52.037 0.037 0.000 0.627 9 A CB -0.604 18.424 19.000 0.046 0.000 0.815 9 A HN 0.456 nan 8.150 nan 0.000 0.443 10 N N 0.392 119.135 118.700 0.072 0.000 2.084 10 N HA -0.107 4.637 4.740 0.007 0.000 0.190 10 N C 1.609 177.156 175.510 0.062 0.000 1.030 10 N CA 1.392 54.480 53.050 0.062 0.000 0.849 10 N CB -0.379 38.147 38.487 0.066 0.000 1.012 10 N HN 0.347 nan 8.380 nan 0.000 0.423 11 I N 0.966 121.589 120.570 0.088 0.000 2.208 11 I HA -0.145 4.029 4.170 0.007 0.000 0.245 11 I C 2.375 178.516 176.117 0.041 0.000 1.097 11 I CA 1.069 62.417 61.300 0.081 0.000 1.363 11 I CB -1.706 36.379 38.000 0.142 0.000 1.051 11 I HN 0.108 nan 8.210 nan 0.000 0.413 12 G N 0.538 109.352 108.800 0.022 0.000 2.442 12 G HA2 -0.237 3.727 3.960 0.007 0.000 0.219 12 G HA3 -0.237 3.727 3.960 0.007 0.000 0.219 12 G C 1.558 176.461 174.900 0.005 0.000 1.141 12 G CA 0.516 45.614 45.100 -0.004 0.000 0.763 12 G HN 0.452 nan 8.290 nan 0.000 0.554 13 E N 0.279 120.488 120.200 0.016 0.000 2.077 13 E HA -0.112 4.242 4.350 0.007 0.000 0.193 13 E C 2.504 179.115 176.600 0.018 0.000 0.989 13 E CA 0.862 57.272 56.400 0.017 0.000 0.800 13 E CB 0.004 29.718 29.700 0.023 0.000 0.746 13 E HN 0.177 nan 8.360 nan 0.000 0.452 14 K N 0.469 120.884 120.400 0.025 0.000 2.148 14 K HA -0.054 4.270 4.320 0.007 0.000 0.204 14 K C 2.086 178.696 176.600 0.016 0.000 1.050 14 K CA 0.809 57.111 56.287 0.026 0.000 0.942 14 K CB -0.081 32.440 32.500 0.035 0.000 0.724 14 K HN 0.224 nan 8.250 nan 0.000 0.446 15 L N -0.849 120.379 121.223 0.009 0.000 2.375 15 L HA 0.117 4.461 4.340 0.007 0.000 0.215 15 L C 1.135 178.003 176.870 -0.003 0.000 1.108 15 L CA 0.602 55.443 54.840 0.001 0.000 0.830 15 L CB -0.063 41.993 42.059 -0.005 0.000 0.959 15 L HN 0.363 nan 8.230 nan 0.000 0.457 16 G N 0.502 109.301 108.800 -0.002 0.000 2.138 16 G HA2 -0.195 3.769 3.960 0.007 0.000 0.193 16 G HA3 -0.195 3.769 3.960 0.007 0.000 0.193 16 G C -0.257 174.637 174.900 -0.010 0.000 0.998 16 G CA -0.400 44.698 45.100 -0.004 0.000 0.668 16 G HN 0.151 nan 8.290 nan 0.000 0.516 17 L N 0.387 121.602 121.223 -0.014 0.000 2.409 17 L HA 0.550 4.894 4.340 0.007 0.000 0.262 17 L C -2.062 174.792 176.870 -0.027 0.000 0.992 17 L CA -2.365 52.462 54.840 -0.022 0.000 0.817 17 L CB 2.918 44.959 42.059 -0.031 0.000 1.350 17 L HN -0.106 nan 8.230 nan 0.000 0.411 18 P HA 0.150 nan 4.420 nan 0.000 0.220 18 P C -0.481 176.788 177.300 -0.052 0.000 1.806 18 P CA -0.134 62.948 63.100 -0.029 0.000 0.976 18 P CB -0.215 31.473 31.700 -0.020 0.000 1.952 19 L N 0.663 121.842 121.223 -0.074 0.000 2.461 19 L HA 0.342 4.686 4.340 0.007 0.000 0.272 19 L C 1.111 177.876 176.870 -0.174 0.000 1.197 19 L CA 0.763 55.521 54.840 -0.136 0.000 0.836 19 L CB 0.211 42.170 42.059 -0.166 0.000 1.105 19 L HN 0.216 nan 8.230 nan 0.000 0.477 20 T N 1.623 116.029 114.554 -0.246 0.000 2.830 20 T HA 0.453 4.807 4.350 0.007 0.000 0.322 20 T C -1.038 173.468 174.700 -0.324 0.000 1.501 20 T CA -0.608 61.343 62.100 -0.248 0.000 1.036 20 T CB 0.704 69.525 68.868 -0.078 0.000 1.379 20 T HN 0.188 nan 8.240 nan 0.000 0.493 21 F N 3.094 122.997 119.950 -0.077 0.000 2.384 21 F HA 0.385 4.915 4.527 0.004 0.000 0.338 21 F C 1.222 176.978 175.800 -0.072 0.000 1.103 21 F CA -0.400 57.532 58.000 -0.113 0.000 1.157 21 F CB 0.925 39.837 39.000 -0.146 0.000 1.167 21 F HN 0.669 nan 8.300 nan 0.000 0.529 22 D N 0.312 120.780 120.400 0.113 0.000 2.478 22 D HA 0.044 4.688 4.640 0.007 0.000 0.274 22 D C 0.498 176.824 176.300 0.043 0.000 1.234 22 D CA -0.392 53.639 54.000 0.052 0.000 1.069 22 D CB 0.278 41.091 40.800 0.021 0.000 1.113 22 D HN 0.373 nan 8.370 nan 0.000 0.571 23 D N -1.149 119.262 120.400 0.019 0.000 2.309 23 D HA -0.099 4.545 4.640 0.007 0.000 0.212 23 D C 0.589 176.883 176.300 -0.010 0.000 0.968 23 D CA 0.654 54.657 54.000 0.005 0.000 0.882 23 D CB -0.163 40.638 40.800 0.002 0.000 0.918 23 D HN 0.343 nan 8.370 nan 0.000 0.503 24 N N 1.020 119.714 118.700 -0.010 0.000 2.322 24 N HA -0.033 4.712 4.740 0.007 0.000 0.194 24 N C -0.082 175.395 175.510 -0.055 0.000 1.126 24 N CA -0.001 53.032 53.050 -0.029 0.000 0.845 24 N CB 0.300 38.774 38.487 -0.021 0.000 0.976 24 N HN 0.057 nan 8.380 nan 0.000 0.475 25 N N 1.105 119.773 118.700 -0.053 0.000 2.741 25 N HA -0.152 4.592 4.740 0.007 0.000 0.250 25 N C -0.746 174.711 175.510 -0.087 0.000 1.115 25 N CA 0.914 53.873 53.050 -0.152 0.000 0.724 25 N CB -0.858 37.465 38.487 -0.273 0.000 1.090 25 N HN 0.427 nan 8.380 nan 0.000 0.558 26 Q N -0.356 119.483 119.800 0.065 0.000 2.351 26 Q HA 0.555 4.899 4.340 0.007 0.000 0.273 26 Q C -0.276 175.787 176.000 0.106 0.000 1.077 26 Q CA -0.382 55.475 55.803 0.090 0.000 0.843 26 Q CB 2.837 31.581 28.738 0.011 0.000 1.367 26 Q HN 0.321 nan 8.270 nan 0.000 0.449 27 C N 3.157 122.464 119.300 0.010 0.000 2.654 27 C HA 0.389 4.853 4.460 0.007 0.000 0.315 27 C C -0.790 174.158 174.990 -0.070 0.000 1.054 27 C CA -0.589 58.357 59.018 -0.119 0.000 1.419 27 C CB -0.532 26.995 27.740 -0.355 0.000 1.889 27 C HN 0.621 nan 8.230 nan 0.000 0.447 28 L N 6.118 127.324 121.223 -0.028 0.000 2.367 28 L HA 0.521 4.865 4.340 0.007 0.000 0.275 28 L C 0.023 176.902 176.870 0.016 0.000 1.129 28 L CA 0.631 55.482 54.840 0.018 0.000 0.839 28 L CB 0.941 43.027 42.059 0.046 0.000 1.133 28 L HN 0.658 nan 8.230 nan 0.000 0.453 29 L N 4.370 125.617 121.223 0.039 0.000 2.371 29 L HA 0.596 4.940 4.340 0.007 0.000 0.262 29 L C -0.888 175.977 176.870 -0.009 0.000 1.006 29 L CA -0.865 53.980 54.840 0.008 0.000 0.818 29 L CB 2.621 44.674 42.059 -0.011 0.000 1.354 29 L HN 0.312 nan 8.230 nan 0.000 0.415 30 L N 2.622 123.792 121.223 -0.089 0.000 2.409 30 L HA 0.591 4.935 4.340 0.007 0.000 0.272 30 L C -1.498 175.256 176.870 -0.192 0.000 0.980 30 L CA -0.240 54.445 54.840 -0.258 0.000 0.826 30 L CB 1.639 43.517 42.059 -0.301 0.000 1.268 30 L HN 0.325 nan 8.230 nan 0.000 0.407 31 L N 4.676 125.773 121.223 -0.210 0.000 2.307 31 L HA 0.504 4.848 4.340 0.007 0.000 0.284 31 L C 0.424 177.203 176.870 -0.152 0.000 1.023 31 L CA -0.046 54.715 54.840 -0.132 0.000 0.810 31 L CB 1.114 43.123 42.059 -0.083 0.000 1.231 31 L HN 0.823 nan 8.230 nan 0.000 0.423 32 D N 1.689 122.025 120.400 -0.108 0.000 3.528 32 D HA -0.266 4.378 4.640 0.007 0.000 0.163 32 D C 0.774 176.998 176.300 -0.126 0.000 1.069 32 D CA 1.918 55.861 54.000 -0.095 0.000 1.082 32 D CB -0.387 40.363 40.800 -0.083 0.000 0.538 32 D HN 0.609 nan 8.370 nan 0.000 0.579 33 S N -0.434 115.193 115.700 -0.122 0.000 2.666 33 S HA 0.168 4.643 4.470 0.007 0.000 0.239 33 S C 0.015 174.517 174.600 -0.165 0.000 1.031 33 S CA 0.446 58.570 58.200 -0.127 0.000 1.015 33 S CB 0.425 63.589 63.200 -0.060 0.000 0.981 33 S HN 0.514 nan 8.310 nan 0.000 0.547 34 D N 0.193 120.472 120.400 -0.201 0.000 2.530 34 D HA 0.101 4.745 4.640 0.007 0.000 0.253 34 D C -0.382 175.804 176.300 -0.191 0.000 1.338 34 D CA -0.179 53.730 54.000 -0.152 0.000 0.806 34 D CB 0.333 41.130 40.800 -0.005 0.000 1.160 34 D HN 0.178 nan 8.370 nan 0.000 0.514 35 I N 1.778 122.160 120.570 -0.313 0.000 2.307 35 I HA 0.337 4.511 4.170 0.007 0.000 0.287 35 I C -0.548 175.390 176.117 -0.298 0.000 1.054 35 I CA -0.685 60.505 61.300 -0.183 0.000 1.218 35 I CB -0.284 37.650 38.000 -0.110 0.000 1.398 35 I HN -0.173 nan 8.210 nan 0.000 0.475 36 F N 4.517 124.482 119.950 0.026 0.000 2.410 36 F HA 0.497 5.028 4.527 0.006 0.000 0.349 36 F C 0.826 176.667 175.800 0.067 0.000 1.117 36 F CA -0.111 57.909 58.000 0.034 0.000 1.104 36 F CB 1.538 40.552 39.000 0.023 0.000 1.122 36 F HN 0.303 nan 8.300 nan 0.000 0.483 37 T N 1.095 115.776 114.554 0.211 0.000 2.896 37 T HA 0.641 4.995 4.350 0.007 0.000 0.297 37 T C -0.933 173.839 174.700 0.120 0.000 1.108 37 T CA -1.053 61.164 62.100 0.195 0.000 1.004 37 T CB 1.880 70.861 68.868 0.188 0.000 1.159 37 T HN 0.556 nan 8.240 nan 0.000 0.499 38 S N 0.930 116.674 115.700 0.075 0.000 2.540 38 S HA 0.746 5.220 4.470 0.007 0.000 0.275 38 S C -1.257 173.309 174.600 -0.057 0.000 1.123 38 S CA -0.901 57.304 58.200 0.010 0.000 0.907 38 S CB 0.849 64.061 63.200 0.021 0.000 1.081 38 S HN 0.640 nan 8.310 nan 0.000 0.476 39 I N 2.321 122.840 120.570 -0.086 0.000 2.354 39 I HA 0.470 4.644 4.170 0.007 0.000 0.292 39 I C 0.096 176.176 176.117 -0.061 0.000 0.989 39 I CA -0.350 60.872 61.300 -0.130 0.000 1.188 39 I CB 1.570 39.429 38.000 -0.235 0.000 1.342 39 I HN 0.780 nan 8.210 nan 0.000 0.457 40 E N 5.802 125.912 120.200 -0.150 0.000 2.199 40 E HA 0.623 4.977 4.350 0.007 0.000 0.265 40 E C -1.143 175.148 176.600 -0.516 0.000 0.882 40 E CA -0.853 55.405 56.400 -0.237 0.000 0.759 40 E CB 1.841 31.448 29.700 -0.155 0.000 1.148 40 E HN 0.723 nan 8.360 nan 0.000 0.412 41 A N 4.940 127.174 122.820 -0.976 0.000 2.320 41 A HA 0.333 4.657 4.320 0.007 0.000 0.287 41 A C -0.295 176.910 177.584 -0.631 0.000 1.181 41 A CA -0.263 51.073 52.037 -1.168 0.000 0.831 41 A CB 0.343 18.161 19.000 -1.969 0.000 1.102 41 A HN 0.570 nan 8.150 nan 0.000 0.513 42 K N 3.665 123.853 120.400 -0.354 0.000 2.705 42 K HA 0.323 4.647 4.320 0.007 0.000 0.238 42 K C -0.791 175.781 176.600 -0.046 0.000 0.996 42 K CA -0.478 55.704 56.287 -0.175 0.000 1.007 42 K CB 0.309 32.747 32.500 -0.104 0.000 1.206 42 K HN 0.928 nan 8.250 nan 0.000 0.488 43 D N 1.312 121.702 120.400 -0.016 0.000 3.528 43 D HA -0.248 4.396 4.640 0.007 0.000 0.163 43 D C -0.009 176.409 176.300 0.196 0.000 1.069 43 D CA 1.560 55.610 54.000 0.084 0.000 1.082 43 D CB -0.315 40.508 40.800 0.038 0.000 0.538 43 D HN 0.725 nan 8.370 nan 0.000 0.579 44 D N 1.442 121.912 120.400 0.117 0.000 2.407 44 D HA 0.038 4.682 4.640 0.007 0.000 0.234 44 D C 1.082 177.452 176.300 0.116 0.000 1.029 44 D CA 0.835 54.901 54.000 0.109 0.000 0.937 44 D CB -0.391 40.436 40.800 0.045 0.000 0.882 44 D HN 0.478 nan 8.370 nan 0.000 0.531 45 I N -5.377 115.288 120.570 0.159 0.000 3.343 45 I HA 0.645 4.819 4.170 0.007 0.000 0.315 45 I C -1.459 174.853 176.117 0.324 0.000 1.153 45 I CA -1.167 60.224 61.300 0.151 0.000 0.952 45 I CB 1.844 39.886 38.000 0.070 0.000 1.287 45 I HN -0.355 nan 8.210 nan 0.000 0.472 46 W N 1.999 123.279 121.300 -0.032 0.000 2.761 46 W HA 0.758 5.420 4.660 0.003 0.000 0.340 46 W C -1.228 175.232 176.519 -0.098 0.000 1.072 46 W CA -1.029 56.279 57.345 -0.062 0.000 1.215 46 W CB 1.689 31.157 29.460 0.014 0.000 1.420 46 W HN 0.308 nan 8.180 nan 0.000 0.519 47 L N 3.986 125.244 121.223 0.058 0.000 2.341 47 L HA 0.507 4.851 4.340 0.007 0.000 0.278 47 L C -0.398 176.410 176.870 -0.104 0.000 1.005 47 L CA -0.964 53.856 54.840 -0.034 0.000 0.818 47 L CB 1.364 43.397 42.059 -0.045 0.000 1.259 47 L HN 0.096 nan 8.230 nan 0.000 0.418 48 L N 3.981 125.072 121.223 -0.219 0.000 2.275 48 L HA 0.439 4.783 4.340 0.007 0.000 0.288 48 L C -0.390 176.249 176.870 -0.385 0.000 1.046 48 L CA -0.428 54.096 54.840 -0.527 0.000 0.805 48 L CB 1.051 42.391 42.059 -1.198 0.000 1.193 48 L HN 0.605 nan 8.230 nan 0.000 0.426 49 N N 2.653 121.266 118.700 -0.143 0.000 2.372 49 N HA 0.519 5.263 4.740 0.007 0.000 0.285 49 N C -0.379 175.335 175.510 0.340 0.000 1.008 49 N CA -0.297 52.835 53.050 0.137 0.000 0.880 49 N CB 2.626 41.156 38.487 0.071 0.000 1.239 49 N HN 0.734 nan 8.380 nan 0.000 0.484 50 G N 1.046 110.138 108.800 0.486 0.000 2.626 50 G HA2 0.394 4.358 3.960 0.007 0.000 0.304 50 G HA3 0.394 4.358 3.960 0.007 0.000 0.304 50 G C -0.398 174.615 174.900 0.188 0.000 1.385 50 G CA -0.557 44.767 45.100 0.374 0.000 0.957 50 G HN 0.390 nan 8.290 nan 0.000 0.504 51 M N 3.825 123.528 119.600 0.172 0.000 2.217 51 M HA 0.312 4.796 4.480 0.007 0.000 0.352 51 M C 0.152 176.510 176.300 0.096 0.000 1.376 51 M CA -0.301 55.074 55.300 0.125 0.000 1.107 51 M CB 0.215 32.907 32.600 0.153 0.000 1.723 51 M HN 0.389 nan 8.290 nan 0.000 0.461 52 I N 5.397 126.007 120.570 0.067 0.000 3.325 52 I HA 0.330 4.504 4.170 0.007 0.000 0.237 52 I C 0.625 176.772 176.117 0.050 0.000 1.068 52 I CA 0.829 62.158 61.300 0.048 0.000 1.511 52 I CB -0.684 37.343 38.000 0.045 0.000 1.409 52 I HN 0.788 nan 8.210 nan 0.000 0.464 53 I N -1.301 119.299 120.570 0.051 0.000 2.918 53 I HA 0.452 4.626 4.170 0.007 0.000 0.301 53 I C -3.077 173.064 176.117 0.040 0.000 1.312 53 I CA -1.927 59.400 61.300 0.043 0.000 1.007 53 I CB 2.493 40.521 38.000 0.046 0.000 1.281 53 I HN -0.143 nan 8.210 nan 0.000 0.440 54 P HA 0.375 nan 4.420 nan 0.000 0.281 54 P C -1.290 176.038 177.300 0.048 0.000 1.252 54 P CA -0.174 62.938 63.100 0.021 0.000 0.778 54 P CB 1.871 33.574 31.700 0.005 0.000 0.895 55 L N 2.421 123.700 121.223 0.093 0.000 2.431 55 L HA 0.455 4.799 4.340 0.007 0.000 0.266 55 L C -0.085 176.858 176.870 0.122 0.000 0.978 55 L CA -0.612 54.280 54.840 0.086 0.000 0.822 55 L CB 2.230 44.339 42.059 0.083 0.000 1.310 55 L HN 0.316 nan 8.230 nan 0.000 0.409 56 S N 5.269 120.967 115.700 -0.004 0.000 2.549 56 S HA 0.261 4.735 4.470 0.007 0.000 0.286 56 S C -1.519 173.068 174.600 -0.022 0.000 1.314 56 S CA -0.485 57.718 58.200 0.006 0.000 1.062 56 S CB 0.584 63.755 63.200 -0.049 0.000 0.865 56 S HN 0.669 nan 8.310 nan 0.000 0.498 57 P HA 0.006 nan 4.420 nan 0.000 0.233 57 P C 0.603 178.029 177.300 0.211 0.000 1.167 57 P CA 0.711 63.918 63.100 0.178 0.000 0.770 57 P CB -0.250 31.606 31.700 0.260 0.000 0.837 58 V N -2.607 117.361 119.914 0.090 0.000 2.843 58 V HA 0.166 4.290 4.120 0.007 0.000 0.366 58 V C 1.794 177.871 176.094 -0.028 0.000 1.283 58 V CA -0.482 61.877 62.300 0.098 0.000 1.303 58 V CB -1.431 30.432 31.823 0.066 0.000 1.418 58 V HN 0.136 nan 8.190 nan 0.000 0.598 59 C N -1.017 118.145 119.300 -0.230 0.000 2.422 59 C HA 0.548 5.012 4.460 0.007 0.000 0.286 59 C C 1.444 176.256 174.990 -0.297 0.000 1.412 59 C CA 0.106 58.900 59.018 -0.374 0.000 1.786 59 C CB -1.802 25.521 27.740 -0.696 0.000 1.835 59 C HN 1.814 nan 8.230 nan 0.000 0.533 60 G N -0.035 108.675 108.800 -0.150 0.000 2.617 60 G HA2 -0.028 3.936 3.960 0.007 0.000 0.686 60 G HA3 -0.028 3.936 3.960 0.007 0.000 0.686 60 G C -0.191 174.758 174.900 0.082 0.000 1.214 60 G CA 0.041 45.132 45.100 -0.014 0.000 0.796 60 G HN 0.231 nan 8.290 nan 0.000 0.654 61 D N 0.056 120.526 120.400 0.117 0.000 2.116 61 D HA -0.194 4.450 4.640 0.007 0.000 0.193 61 D C 2.570 178.906 176.300 0.060 0.000 0.998 61 D CA 1.974 56.048 54.000 0.123 0.000 0.836 61 D CB -0.088 40.746 40.800 0.057 0.000 0.951 61 D HN 0.474 nan 8.370 nan 0.000 0.449 62 S N 0.068 115.757 115.700 -0.018 0.000 2.374 62 S HA -0.149 4.325 4.470 0.007 0.000 0.227 62 S C 2.162 176.679 174.600 -0.138 0.000 1.037 62 S CA 0.808 58.971 58.200 -0.062 0.000 1.024 62 S CB -0.193 62.961 63.200 -0.077 0.000 0.861 62 S HN 0.195 nan 8.310 nan 0.000 0.456 63 I N -0.810 119.598 120.570 -0.271 0.000 2.333 63 I HA -0.084 4.090 4.170 0.007 0.000 0.246 63 I C 2.101 178.077 176.117 -0.237 0.000 1.106 63 I CA 0.912 61.928 61.300 -0.473 0.000 1.411 63 I CB -0.334 37.201 38.000 -0.775 0.000 1.082 63 I HN 0.408 nan 8.210 nan 0.000 0.420 64 W N 1.022 122.219 121.300 -0.171 0.000 2.355 64 W HA -0.183 4.481 4.660 0.006 0.000 0.309 64 W C 2.853 179.322 176.519 -0.083 0.000 1.206 64 W CA 0.784 58.055 57.345 -0.124 0.000 1.284 64 W CB -0.270 29.116 29.460 -0.123 0.000 1.145 64 W HN -0.000 nan 8.180 nan 0.000 0.502 65 R N 0.885 121.487 120.500 0.169 0.000 2.083 65 R HA -0.257 4.087 4.340 0.007 0.000 0.237 65 R C 2.229 178.567 176.300 0.064 0.000 1.137 65 R CA 2.101 58.254 56.100 0.087 0.000 0.951 65 R CB -0.691 29.639 30.300 0.050 0.000 0.851 65 R HN 0.266 nan 8.270 nan 0.000 0.434 66 Q N 0.334 120.156 119.800 0.036 0.000 2.096 66 Q HA -0.181 4.163 4.340 0.007 0.000 0.204 66 Q C 2.108 178.145 176.000 0.062 0.000 0.982 66 Q CA 1.885 57.711 55.803 0.039 0.000 0.850 66 Q CB -0.074 28.680 28.738 0.025 0.000 0.901 66 Q HN 0.477 nan 8.270 nan 0.000 0.422 67 I N 0.013 120.628 120.570 0.075 0.000 2.252 67 I HA -0.273 3.901 4.170 0.007 0.000 0.245 67 I C 2.283 178.464 176.117 0.106 0.000 1.102 67 I CA 0.743 62.105 61.300 0.104 0.000 1.385 67 I CB -0.169 37.916 38.000 0.142 0.000 1.064 67 I HN 0.333 nan 8.210 nan 0.000 0.414 68 M N -0.234 119.432 119.600 0.110 0.000 2.374 68 M HA -0.096 4.388 4.480 0.007 0.000 0.264 68 M C 2.327 178.662 176.300 0.058 0.000 1.067 68 M CA 1.254 56.603 55.300 0.080 0.000 1.103 68 M CB -0.661 31.977 32.600 0.064 0.000 1.402 68 M HN 0.121 nan 8.290 nan 0.000 0.444 69 V N 0.249 120.195 119.914 0.054 0.000 2.407 69 V HA -0.196 3.928 4.120 0.007 0.000 0.245 69 V C 2.294 178.413 176.094 0.042 0.000 1.041 69 V CA 1.185 63.511 62.300 0.042 0.000 1.040 69 V CB -0.343 31.503 31.823 0.038 0.000 0.671 69 V HN 0.338 nan 8.190 nan 0.000 0.455 70 I N 0.525 121.125 120.570 0.049 0.000 2.361 70 I HA -0.228 3.946 4.170 0.007 0.000 0.251 70 I C 2.307 178.450 176.117 0.043 0.000 1.133 70 I CA 1.205 62.531 61.300 0.043 0.000 1.413 70 I CB -0.479 37.550 38.000 0.049 0.000 1.073 70 I HN 0.341 nan 8.210 nan 0.000 0.424 71 N N 1.185 119.917 118.700 0.054 0.000 2.272 71 N HA -0.124 4.621 4.740 0.007 0.000 0.185 71 N C 1.867 177.404 175.510 0.046 0.000 1.014 71 N CA 1.455 54.538 53.050 0.055 0.000 0.870 71 N CB -0.439 38.087 38.487 0.064 0.000 0.975 71 N HN 0.441 nan 8.380 nan 0.000 0.433 72 G N 0.635 109.459 108.800 0.039 0.000 2.402 72 G HA2 -0.189 3.775 3.960 0.007 0.000 0.216 72 G HA3 -0.189 3.775 3.960 0.007 0.000 0.216 72 G C 1.461 176.379 174.900 0.031 0.000 1.162 72 G CA 0.447 45.568 45.100 0.034 0.000 0.777 72 G HN 0.384 nan 8.290 nan 0.000 0.539 73 E N 0.093 120.310 120.200 0.028 0.000 2.072 73 E HA 0.021 4.375 4.350 0.007 0.000 0.190 73 E C 2.534 179.146 176.600 0.021 0.000 0.982 73 E CA 0.365 56.778 56.400 0.022 0.000 0.803 73 E CB -0.159 29.551 29.700 0.017 0.000 0.755 73 E HN 0.354 nan 8.360 nan 0.000 0.453 74 L N 0.651 121.888 121.223 0.024 0.000 2.046 74 L HA -0.156 4.188 4.340 0.007 0.000 0.208 74 L C 2.568 179.461 176.870 0.037 0.000 1.077 74 L CA 1.060 55.913 54.840 0.022 0.000 0.747 74 L CB -0.417 41.659 42.059 0.027 0.000 0.896 74 L HN 0.156 nan 8.230 nan 0.000 0.432 75 A N -0.163 122.686 122.820 0.048 0.000 1.968 75 A HA -0.067 4.257 4.320 0.007 0.000 0.217 75 A C 2.507 180.121 177.584 0.051 0.000 1.169 75 A CA 1.356 53.429 52.037 0.059 0.000 0.638 75 A CB -0.575 18.459 19.000 0.057 0.000 0.812 75 A HN 0.382 nan 8.150 nan 0.000 0.446 76 A N 0.175 123.018 122.820 0.039 0.000 1.972 76 A HA -0.149 4.175 4.320 0.007 0.000 0.219 76 A C 1.603 179.208 177.584 0.035 0.000 1.169 76 A CA 1.601 53.658 52.037 0.034 0.000 0.635 76 A CB -0.371 18.645 19.000 0.027 0.000 0.810 76 A HN 0.532 nan 8.150 nan 0.000 0.446 77 N N -0.525 118.194 118.700 0.032 0.000 2.203 77 N HA 0.005 4.749 4.740 0.007 0.000 0.207 77 N C -0.002 175.532 175.510 0.039 0.000 1.130 77 N CA 0.266 53.334 53.050 0.029 0.000 0.861 77 N CB -0.277 38.218 38.487 0.013 0.000 1.005 77 N HN 0.647 nan 8.380 nan 0.000 0.507 78 N N 1.390 120.126 118.700 0.061 0.000 2.727 78 N HA -0.178 4.566 4.740 0.007 0.000 0.249 78 N C -0.135 175.406 175.510 0.052 0.000 1.048 78 N CA 0.166 53.280 53.050 0.107 0.000 0.714 78 N CB -0.109 38.462 38.487 0.139 0.000 0.959 78 N HN 0.202 nan 8.380 nan 0.000 0.544 79 E N -0.208 119.981 120.200 -0.019 0.000 2.474 79 E HA 0.159 4.513 4.350 0.007 0.000 0.194 79 E C 1.276 177.794 176.600 -0.137 0.000 1.041 79 E CA 0.998 57.304 56.400 -0.157 0.000 0.874 79 E CB 0.640 30.284 29.700 -0.093 0.000 0.914 79 E HN 0.696 nan 8.360 nan 0.000 0.498 80 G N -0.135 108.721 108.800 0.092 0.000 2.347 80 G HA2 -0.054 3.910 3.960 0.007 0.000 0.341 80 G HA3 -0.054 3.910 3.960 0.007 0.000 0.341 80 G C -0.898 174.106 174.900 0.173 0.000 1.287 80 G CA -0.706 44.541 45.100 0.245 0.000 0.984 80 G HN -0.041 nan 8.290 nan 0.000 0.526 81 T N 0.621 115.286 114.554 0.185 0.000 2.861 81 T HA 0.626 4.980 4.350 0.007 0.000 0.287 81 T C 0.005 174.783 174.700 0.131 0.000 1.003 81 T CA -0.458 61.724 62.100 0.137 0.000 0.977 81 T CB 1.468 70.413 68.868 0.129 0.000 0.996 81 T HN 0.561 nan 8.240 nan 0.000 0.448 82 L N 2.943 124.235 121.223 0.114 0.000 2.265 82 L HA 0.707 5.051 4.340 0.007 0.000 0.288 82 L C 0.272 177.232 176.870 0.150 0.000 1.058 82 L CA -0.494 54.421 54.840 0.125 0.000 0.809 82 L CB 0.762 42.892 42.059 0.118 0.000 1.179 82 L HN 0.737 nan 8.230 nan 0.000 0.429 83 A N 3.669 126.587 122.820 0.163 0.000 2.413 83 A HA 0.585 4.909 4.320 0.007 0.000 0.307 83 A C -1.792 175.934 177.584 0.236 0.000 1.087 83 A CA -0.449 51.695 52.037 0.178 0.000 0.750 83 A CB 1.317 20.394 19.000 0.127 0.000 1.296 83 A HN 0.550 nan 8.150 nan 0.000 0.423 84 Y N 2.440 122.816 120.300 0.127 0.000 2.328 84 Y HA 0.545 5.100 4.550 0.007 0.000 0.337 84 Y C -0.514 175.447 175.900 0.101 0.000 1.008 84 Y CA -1.105 57.088 58.100 0.154 0.000 1.129 84 Y CB 1.046 39.656 38.460 0.250 0.000 1.185 84 Y HN 0.453 nan 8.280 nan 0.000 0.476 85 I N 6.308 126.654 120.570 -0.374 0.000 2.306 85 I HA 0.083 4.257 4.170 0.007 0.000 0.288 85 I C 0.875 176.740 176.117 -0.420 0.000 1.036 85 I CA -0.393 60.753 61.300 -0.257 0.000 1.221 85 I CB 0.600 38.493 38.000 -0.178 0.000 1.385 85 I HN 0.775 nan 8.210 nan 0.000 0.472 86 D N 5.928 126.242 120.400 -0.143 0.000 2.286 86 D HA -0.230 4.414 4.640 0.007 0.000 0.197 86 D C 2.008 178.297 176.300 -0.018 0.000 1.015 86 D CA 2.510 56.515 54.000 0.008 0.000 0.871 86 D CB 0.394 41.253 40.800 0.098 0.000 1.044 86 D HN 0.627 nan 8.370 nan 0.000 0.459 87 A N 0.238 123.049 122.820 -0.016 0.000 1.908 87 A HA -0.072 4.252 4.320 0.007 0.000 0.218 87 A C 2.244 179.805 177.584 -0.038 0.000 1.181 87 A CA 2.797 54.828 52.037 -0.009 0.000 0.627 87 A CB -0.987 18.007 19.000 -0.010 0.000 0.818 87 A HN 0.354 nan 8.150 nan 0.000 0.445 88 A N -1.123 121.646 122.820 -0.086 0.000 2.209 88 A HA 0.164 4.488 4.320 0.007 0.000 0.212 88 A C 0.694 178.202 177.584 -0.126 0.000 1.158 88 A CA 0.860 52.839 52.037 -0.097 0.000 0.742 88 A CB -0.559 18.378 19.000 -0.106 0.000 0.790 88 A HN 0.615 nan 8.150 nan 0.000 0.472 89 E N -0.056 120.034 120.200 -0.185 0.000 2.183 89 E HA -0.155 4.199 4.350 0.007 0.000 0.196 89 E C -0.751 175.732 176.600 -0.195 0.000 1.364 89 E CA 0.782 57.090 56.400 -0.154 0.000 0.700 89 E CB -1.840 27.901 29.700 0.067 0.000 1.106 89 E HN 0.503 nan 8.360 nan 0.000 0.347 90 T N 0.689 114.994 114.554 -0.416 0.000 2.893 90 T HA 0.511 4.865 4.350 0.007 0.000 0.293 90 T C -0.709 173.890 174.700 -0.168 0.000 1.027 90 T CA -0.760 61.222 62.100 -0.198 0.000 0.988 90 T CB 1.592 70.379 68.868 -0.134 0.000 1.043 90 T HN 0.152 nan 8.240 nan 0.000 0.461 91 L N 4.233 125.476 121.223 0.034 0.000 2.272 91 L HA 0.651 4.995 4.340 0.007 0.000 0.289 91 L C -1.275 175.646 176.870 0.086 0.000 1.032 91 L CA -0.265 54.656 54.840 0.136 0.000 0.810 91 L CB 0.136 42.300 42.059 0.176 0.000 1.205 91 L HN 0.570 nan 8.230 nan 0.000 0.422 92 L N 4.780 126.060 121.223 0.095 0.000 2.319 92 L HA 0.563 4.907 4.340 0.007 0.000 0.267 92 L C -0.994 175.949 176.870 0.122 0.000 1.011 92 L CA -1.104 53.795 54.840 0.099 0.000 0.818 92 L CB 2.079 44.193 42.059 0.092 0.000 1.316 92 L HN 0.486 nan 8.230 nan 0.000 0.432 93 L N 2.444 123.751 121.223 0.140 0.000 2.307 93 L HA 0.631 4.975 4.340 0.007 0.000 0.284 93 L C -0.947 176.127 176.870 0.340 0.000 1.023 93 L CA 0.163 55.095 54.840 0.152 0.000 0.810 93 L CB 1.207 43.241 42.059 -0.041 0.000 1.231 93 L HN 0.352 nan 8.230 nan 0.000 0.423 94 I N 4.591 125.354 120.570 0.322 0.000 2.533 94 I HA 0.391 4.565 4.170 0.007 0.000 0.290 94 I C -1.430 174.911 176.117 0.372 0.000 1.056 94 I CA -0.705 60.785 61.300 0.317 0.000 1.057 94 I CB 1.885 39.989 38.000 0.173 0.000 1.240 94 I HN 0.700 nan 8.210 nan 0.000 0.423 95 H N 4.970 124.161 119.070 0.201 0.000 2.877 95 H HA 0.727 5.287 4.556 0.007 0.000 0.347 95 H C -1.211 174.143 175.328 0.044 0.000 1.042 95 H CA -0.381 55.760 56.048 0.155 0.000 1.276 95 H CB 1.661 31.599 29.762 0.293 0.000 1.681 95 H HN 0.704 nan 8.280 nan 0.000 0.521 96 A N 5.397 127.959 122.820 -0.430 0.000 2.327 96 A HA 0.542 4.866 4.320 0.007 0.000 0.283 96 A C -0.435 176.857 177.584 -0.487 0.000 1.127 96 A CA -0.620 51.221 52.037 -0.327 0.000 0.810 96 A CB 0.228 19.141 19.000 -0.146 0.000 1.066 96 A HN 0.709 nan 8.150 nan 0.000 0.492 97 I N 2.702 123.166 120.570 -0.177 0.000 2.359 97 I HA 0.188 4.362 4.170 0.007 0.000 0.284 97 I C 1.233 177.339 176.117 -0.019 0.000 1.018 97 I CA -0.205 61.053 61.300 -0.069 0.000 1.173 97 I CB 1.789 39.804 38.000 0.025 0.000 1.326 97 I HN 0.879 nan 8.210 nan 0.000 0.462 98 T N -0.457 114.095 114.554 -0.005 0.000 3.065 98 T HA 0.028 4.382 4.350 0.007 0.000 0.252 98 T C 0.424 175.116 174.700 -0.013 0.000 1.099 98 T CA 0.103 62.200 62.100 -0.004 0.000 1.063 98 T CB -0.041 68.827 68.868 0.000 0.000 0.948 98 T HN 0.427 nan 8.240 nan 0.000 0.506 99 D N 0.769 121.178 120.400 0.014 0.000 2.441 99 D HA 0.347 4.991 4.640 0.007 0.000 0.231 99 D C 0.305 176.584 176.300 -0.035 0.000 1.073 99 D CA -0.745 53.239 54.000 -0.026 0.000 0.850 99 D CB 0.701 41.448 40.800 -0.088 0.000 1.062 99 D HN 0.212 nan 8.370 nan 0.000 0.524 100 L N 2.966 124.106 121.223 -0.139 0.000 2.769 100 L HA 0.135 4.479 4.340 0.007 0.000 0.240 100 L C 2.016 178.775 176.870 -0.185 0.000 1.163 100 L CA 0.101 54.781 54.840 -0.267 0.000 0.962 100 L CB 0.140 41.927 42.059 -0.454 0.000 1.258 100 L HN 0.441 nan 8.230 nan 0.000 0.513 101 T N -3.880 110.609 114.554 -0.109 0.000 3.035 101 T HA -0.062 4.292 4.350 0.007 0.000 0.268 101 T C 0.891 175.564 174.700 -0.045 0.000 1.109 101 T CA 0.362 62.416 62.100 -0.077 0.000 1.119 101 T CB -0.028 68.800 68.868 -0.066 0.000 0.900 101 T HN 0.219 nan 8.240 nan 0.000 0.503 102 N N 0.153 118.843 118.700 -0.018 0.000 2.399 102 N HA 0.204 4.948 4.740 0.007 0.000 0.284 102 N C 0.331 175.886 175.510 0.075 0.000 1.025 102 N CA -0.194 52.881 53.050 0.042 0.000 0.885 102 N CB 2.173 40.706 38.487 0.076 0.000 1.339 102 N HN -0.036 nan 8.380 nan 0.000 0.487 103 T N 2.395 116.989 114.554 0.068 0.000 2.720 103 T HA -0.173 4.181 4.350 0.007 0.000 0.268 103 T C 1.417 176.180 174.700 0.105 0.000 1.037 103 T CA 1.311 63.452 62.100 0.068 0.000 1.144 103 T CB -0.378 68.534 68.868 0.074 0.000 0.864 103 T HN 0.628 nan 8.240 nan 0.000 0.444 104 Y N 0.931 121.258 120.300 0.045 0.000 2.181 104 Y HA -0.220 4.334 4.550 0.006 0.000 0.288 104 Y C 2.540 178.488 175.900 0.080 0.000 1.146 104 Y CA 2.002 60.135 58.100 0.055 0.000 1.164 104 Y CB -0.440 38.052 38.460 0.052 0.000 0.982 104 Y HN 0.362 nan 8.280 nan 0.000 0.515 105 H N -0.119 119.022 119.070 0.117 0.000 2.321 105 H HA -0.161 4.399 4.556 0.006 0.000 0.300 105 H C 2.077 177.391 175.328 -0.024 0.000 1.087 105 H CA 2.550 58.626 56.048 0.046 0.000 1.319 105 H CB -0.511 29.288 29.762 0.061 0.000 1.379 105 H HN 0.410 nan 8.280 nan 0.000 0.501 106 I N 0.038 120.574 120.570 -0.056 0.000 2.208 106 I HA -0.266 3.908 4.170 0.007 0.000 0.245 106 I C 2.016 178.084 176.117 -0.082 0.000 1.097 106 I CA 0.879 62.121 61.300 -0.097 0.000 1.363 106 I CB -0.257 37.707 38.000 -0.060 0.000 1.051 106 I HN 0.324 nan 8.210 nan 0.000 0.413 107 I N 0.163 120.676 120.570 -0.094 0.000 2.226 107 I HA -0.278 3.896 4.170 0.007 0.000 0.245 107 I C 2.793 178.813 176.117 -0.161 0.000 1.100 107 I CA 1.511 62.747 61.300 -0.107 0.000 1.374 107 I CB -1.166 36.750 38.000 -0.140 0.000 1.057 107 I HN 0.245 nan 8.210 nan 0.000 0.413 108 S N 0.176 115.713 115.700 -0.272 0.000 2.368 108 S HA -0.201 4.273 4.470 0.007 0.000 0.225 108 S C 1.940 176.454 174.600 -0.143 0.000 1.030 108 S CA 1.231 59.286 58.200 -0.242 0.000 0.999 108 S CB -0.028 63.005 63.200 -0.279 0.000 0.844 108 S HN 0.410 nan 8.310 nan 0.000 0.459 109 Q N 0.236 119.929 119.800 -0.180 0.000 2.084 109 Q HA -0.095 4.249 4.340 0.007 0.000 0.202 109 Q C 2.253 178.275 176.000 0.036 0.000 0.978 109 Q CA 1.190 56.944 55.803 -0.080 0.000 0.844 109 Q CB -0.619 28.050 28.738 -0.116 0.000 0.898 109 Q HN 0.541 nan 8.270 nan 0.000 0.426 110 L N 1.771 123.007 121.223 0.022 0.000 2.056 110 L HA -0.184 4.160 4.340 0.007 0.000 0.207 110 L C 2.255 179.185 176.870 0.100 0.000 1.078 110 L CA 2.030 56.915 54.840 0.076 0.000 0.749 110 L CB -0.504 41.584 42.059 0.049 0.000 0.901 110 L HN 0.278 nan 8.230 nan 0.000 0.433 111 E N -1.751 118.467 120.200 0.029 0.000 2.106 111 E HA -0.163 4.191 4.350 0.007 0.000 0.192 111 E C 1.990 178.608 176.600 0.030 0.000 0.984 111 E CA 1.359 57.770 56.400 0.019 0.000 0.806 111 E CB -0.535 29.151 29.700 -0.024 0.000 0.750 111 E HN 0.428 nan 8.360 nan 0.000 0.458 112 S N 0.450 116.166 115.700 0.027 0.000 2.383 112 S HA -0.092 4.382 4.470 0.007 0.000 0.227 112 S C 1.443 176.062 174.600 0.032 0.000 1.026 112 S CA 1.003 59.209 58.200 0.011 0.000 0.981 112 S CB -0.411 62.783 63.200 -0.010 0.000 0.818 112 S HN 0.345 nan 8.310 nan 0.000 0.472 113 F N 2.773 122.689 119.950 -0.056 0.000 2.075 113 F HA -0.167 4.364 4.527 0.008 0.000 0.297 113 F C 2.290 178.079 175.800 -0.018 0.000 1.113 113 F CA 1.572 59.549 58.000 -0.038 0.000 1.218 113 F CB -0.487 38.521 39.000 0.013 0.000 0.984 113 F HN 0.099 nan 8.300 nan 0.000 0.472 114 V N -1.157 118.849 119.914 0.153 0.000 2.490 114 V HA -0.230 3.894 4.120 0.007 0.000 0.250 114 V C 2.009 178.069 176.094 -0.057 0.000 1.061 114 V CA 2.174 64.501 62.300 0.044 0.000 1.064 114 V CB -1.062 30.809 31.823 0.080 0.000 0.670 114 V HN 0.372 nan 8.190 nan 0.000 0.461 115 N N 0.526 119.197 118.700 -0.049 0.000 2.216 115 N HA -0.142 4.602 4.740 0.007 0.000 0.183 115 N C 1.949 177.399 175.510 -0.099 0.000 1.017 115 N CA 1.769 54.782 53.050 -0.061 0.000 0.861 115 N CB -0.239 38.224 38.487 -0.040 0.000 0.986 115 N HN 0.657 nan 8.380 nan 0.000 0.428 116 Q N 1.481 121.192 119.800 -0.149 0.000 2.079 116 Q HA -0.060 4.284 4.340 0.007 0.000 0.200 116 Q C 1.949 177.821 176.000 -0.213 0.000 0.974 116 Q CA 1.448 57.142 55.803 -0.182 0.000 0.840 116 Q CB -0.221 28.371 28.738 -0.242 0.000 0.898 116 Q HN 0.341 nan 8.270 nan 0.000 0.430 117 Q N -0.163 119.458 119.800 -0.299 0.000 2.061 117 Q HA -0.252 4.092 4.340 0.007 0.000 0.204 117 Q C 1.975 177.899 176.000 -0.126 0.000 0.984 117 Q CA 1.872 57.525 55.803 -0.250 0.000 0.846 117 Q CB -0.130 28.455 28.738 -0.254 0.000 0.902 117 Q HN 0.612 nan 8.270 nan 0.000 0.421 118 E N -0.491 119.648 120.200 -0.101 0.000 2.110 118 E HA -0.198 4.156 4.350 0.007 0.000 0.193 118 E C 1.777 178.341 176.600 -0.061 0.000 0.988 118 E CA 0.947 57.307 56.400 -0.067 0.000 0.804 118 E CB -0.092 29.574 29.700 -0.057 0.000 0.745 118 E HN 0.379 nan 8.360 nan 0.000 0.458 119 A N 1.113 123.892 122.820 -0.068 0.000 1.898 119 A HA -0.122 4.202 4.320 0.007 0.000 0.216 119 A C 2.213 179.767 177.584 -0.051 0.000 1.181 119 A CA 1.130 53.134 52.037 -0.056 0.000 0.620 119 A CB -0.614 18.353 19.000 -0.056 0.000 0.819 119 A HN 0.320 nan 8.150 nan 0.000 0.442 120 L N -0.827 120.360 121.223 -0.060 0.000 2.093 120 L HA -0.178 4.166 4.340 0.007 0.000 0.208 120 L C 2.545 179.396 176.870 -0.032 0.000 1.085 120 L CA 1.587 56.402 54.840 -0.042 0.000 0.755 120 L CB -0.433 41.596 42.059 -0.051 0.000 0.904 120 L HN 0.345 nan 8.230 nan 0.000 0.435 121 K N -0.099 120.278 120.400 -0.038 0.000 2.097 121 K HA -0.129 4.195 4.320 0.007 0.000 0.206 121 K C 1.901 178.474 176.600 -0.044 0.000 1.049 121 K CA 1.186 57.455 56.287 -0.029 0.000 0.933 121 K CB -0.185 32.302 32.500 -0.022 0.000 0.717 121 K HN 0.306 nan 8.250 nan 0.000 0.442 122 N N 1.019 119.690 118.700 -0.048 0.000 2.166 122 N HA -0.116 4.628 4.740 0.007 0.000 0.186 122 N C 1.843 177.308 175.510 -0.074 0.000 1.019 122 N CA 1.149 54.165 53.050 -0.057 0.000 0.856 122 N CB -0.082 38.376 38.487 -0.048 0.000 0.993 122 N HN 0.206 nan 8.380 nan 0.000 0.426 123 I N 0.633 121.166 120.570 -0.062 0.000 2.277 123 I HA -0.143 4.031 4.170 0.007 0.000 0.243 123 I C 1.706 177.751 176.117 -0.120 0.000 1.094 123 I CA 0.871 62.130 61.300 -0.068 0.000 1.393 123 I CB -0.040 37.947 38.000 -0.021 0.000 1.078 123 I HN -0.004 nan 8.210 nan 0.000 0.417 124 L N -0.191 120.986 121.223 -0.077 0.000 2.529 124 L HA 0.021 4.365 4.340 0.007 0.000 0.223 124 L C 2.300 179.086 176.870 -0.140 0.000 1.113 124 L CA 0.046 54.844 54.840 -0.069 0.000 0.861 124 L CB -0.334 41.773 42.059 0.080 0.000 1.012 124 L HN 0.181 nan 8.230 nan 0.000 0.461 125 Q N 1.940 121.662 119.800 -0.130 0.000 2.152 125 Q HA -0.270 4.074 4.340 0.007 0.000 0.206 125 Q C 1.922 177.833 176.000 -0.149 0.000 0.985 125 Q CA 2.302 58.044 55.803 -0.102 0.000 0.863 125 Q CB -0.128 28.562 28.738 -0.079 0.000 0.904 125 Q HN 0.694 nan 8.270 nan 0.000 0.422 126 E N -1.741 118.284 120.200 -0.292 0.000 2.333 126 E HA -0.214 4.140 4.350 0.007 0.000 0.198 126 E C 1.068 177.530 176.600 -0.229 0.000 1.007 126 E CA 1.266 57.482 56.400 -0.307 0.000 0.845 126 E CB -0.465 28.979 29.700 -0.427 0.000 0.766 126 E HN 0.657 nan 8.360 nan 0.000 0.507 127 Y N 0.909 121.181 120.300 -0.046 0.000 2.462 127 Y HA 0.355 4.909 4.550 0.007 0.000 0.261 127 Y C 1.264 177.126 175.900 -0.063 0.000 1.146 127 Y CA -0.578 57.482 58.100 -0.067 0.000 1.283 127 Y CB 0.435 38.839 38.460 -0.094 0.000 1.090 127 Y HN 0.043 nan 8.280 nan 0.000 0.526 128 A N 2.404 125.264 122.820 0.066 0.000 2.511 128 A HA 0.105 4.429 4.320 0.007 0.000 0.242 128 A C 0.194 177.795 177.584 0.027 0.000 1.069 128 A CA -0.466 51.594 52.037 0.038 0.000 0.763 128 A CB -0.067 18.942 19.000 0.015 0.000 1.001 128 A HN 0.448 nan 8.150 nan 0.000 0.498 129 K N 2.556 122.969 120.400 0.021 0.000 2.234 129 K HA 0.512 4.836 4.320 0.007 0.000 0.282 129 K C -0.360 176.246 176.600 0.010 0.000 1.039 129 K CA -0.820 55.475 56.287 0.014 0.000 0.928 129 K CB 0.847 33.355 32.500 0.013 0.000 1.039 129 K HN 0.254 nan 8.250 nan 0.000 0.470 130 V N 0.000 119.918 119.914 0.007 0.000 2.409 130 V HA 0.000 4.124 4.120 0.007 0.000 0.244 130 V CA 0.000 62.302 62.300 0.004 0.000 1.235 130 V CB 0.000 31.825 31.823 0.003 0.000 1.184 130 V HN 0.000 nan 8.190 nan 0.000 0.556