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 1kx5_1_D DATA FIRST_RESID 1 DATA SEQUENCE AKSAPAPKKG SKKAVTKTQK KDGKKRRKTR KESYAIYVYK VLKQVHPDTG DATA SEQUENCE ISSKAMSIMN SFVNDVFERI AGEASRLAHY NKRSTITSRE IQTAVRLLLP DATA SEQUENCE GELAKHAVSE GTKAVTKYTS AK 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.584 177.584 -0.000 0.000 1.274 1 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 1 A CB 0.000 19.000 19.000 -0.001 0.000 0.831 2 K N -0.124 120.275 120.400 -0.001 0.000 2.570 2 K HA 0.604 4.924 4.320 -0.000 0.000 0.256 2 K C -0.405 176.194 176.600 -0.001 0.000 0.939 2 K CA 0.355 56.642 56.287 -0.000 0.000 0.833 2 K CB 1.659 34.159 32.500 -0.000 0.000 1.318 2 K HN 0.205 nan 8.250 nan 0.000 0.433 3 S N 1.197 116.897 115.700 -0.001 0.000 2.694 3 S HA 0.252 4.722 4.470 -0.000 0.000 0.225 3 S C 0.527 175.126 174.600 -0.001 0.000 1.012 3 S CA 0.247 58.446 58.200 -0.001 0.000 0.896 3 S CB 0.088 63.287 63.200 -0.001 0.000 0.838 3 S HN 0.766 nan 8.310 nan 0.000 0.604 4 A N 2.583 125.403 122.820 -0.001 0.000 2.409 4 A HA 0.430 4.750 4.320 -0.000 0.000 0.246 4 A C -1.527 176.057 177.584 -0.001 0.000 1.099 4 A CA -0.632 51.405 52.037 -0.001 0.000 0.789 4 A CB -0.751 18.249 19.000 -0.000 0.000 1.053 4 A HN 0.255 nan 8.150 nan 0.000 0.503 5 P HA 0.355 nan 4.420 nan 0.000 0.194 5 P C 0.201 177.500 177.300 -0.001 0.000 1.105 5 P CA 1.178 64.278 63.100 -0.001 0.000 0.797 5 P CB 0.190 31.890 31.700 -0.000 0.000 0.687 6 A N -1.047 121.773 122.820 -0.001 0.000 2.389 6 A HA 0.668 4.988 4.320 -0.000 0.000 0.293 6 A C -1.874 175.710 177.584 -0.001 0.000 1.186 6 A CA -0.854 51.182 52.037 -0.001 0.000 0.828 6 A CB -0.729 18.270 19.000 -0.001 0.000 1.369 6 A HN 0.208 nan 8.150 nan 0.000 0.446 7 P HA 0.249 nan 4.420 nan 0.000 0.310 7 P C 0.458 177.757 177.300 -0.002 0.000 1.399 7 P CA 0.530 63.629 63.100 -0.002 0.000 0.849 7 P CB 0.233 31.932 31.700 -0.002 0.000 2.098 8 K N -2.020 118.379 120.400 -0.003 0.000 6.211 8 K HA -0.145 4.175 4.320 -0.000 0.000 0.464 8 K C 0.192 176.790 176.600 -0.004 0.000 0.365 8 K CA 1.396 57.681 56.287 -0.003 0.000 1.948 8 K CB -1.513 30.985 32.500 -0.003 0.000 0.668 8 K HN 0.213 nan 8.250 nan 0.000 0.711 9 K N 1.476 121.874 120.400 -0.003 0.000 2.296 9 K HA -0.119 4.201 4.320 -0.000 0.000 0.247 9 K C 0.497 177.094 176.600 -0.005 0.000 1.301 9 K CA 1.876 58.160 56.287 -0.004 0.000 1.281 9 K CB -1.367 31.131 32.500 -0.003 0.000 0.738 9 K HN 0.774 nan 8.250 nan 0.000 0.524 10 G N 1.609 110.406 108.800 -0.005 0.000 2.683 10 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.234 10 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.234 10 G C 0.438 175.335 174.900 -0.005 0.000 1.135 10 G CA 0.198 45.294 45.100 -0.006 0.000 0.975 10 G HN 0.673 nan 8.290 nan 0.000 0.511 11 S N 0.034 115.731 115.700 -0.006 0.000 2.206 11 S HA 0.792 5.262 4.470 -0.000 0.000 0.233 11 S C 0.462 175.059 174.600 -0.006 0.000 1.255 11 S CA 0.756 58.953 58.200 -0.005 0.000 1.010 11 S CB 0.500 63.697 63.200 -0.005 0.000 0.970 11 S HN 1.385 nan 8.310 nan 0.000 0.437 12 K N 0.831 121.228 120.400 -0.006 0.000 7.179 12 K HA -0.081 4.239 4.320 -0.000 0.000 0.702 12 K C -1.096 175.500 176.600 -0.005 0.000 2.556 12 K CA 0.625 56.909 56.287 -0.006 0.000 1.884 12 K CB -0.928 31.567 32.500 -0.007 0.000 2.172 12 K HN 0.843 nan 8.250 nan 0.000 0.261 13 K N -1.577 118.820 120.400 -0.005 0.000 6.098 13 K HA -0.186 4.134 4.320 -0.000 0.000 0.538 13 K C -0.511 176.086 176.600 -0.004 0.000 1.338 13 K CA 1.353 57.638 56.287 -0.005 0.000 1.473 13 K CB -1.219 31.278 32.500 -0.005 0.000 1.815 13 K HN 0.806 nan 8.250 nan 0.000 0.359 14 A N 2.351 125.169 122.820 -0.004 0.000 2.483 14 A HA 0.602 4.922 4.320 -0.000 0.000 0.308 14 A C 1.058 178.640 177.584 -0.003 0.000 1.291 14 A CA 0.033 52.068 52.037 -0.003 0.000 0.774 14 A CB 0.856 19.854 19.000 -0.003 0.000 1.134 14 A HN 0.613 nan 8.150 nan 0.000 0.471 15 V N 2.021 121.933 119.914 -0.003 0.000 0.631 15 V HA -0.390 3.730 4.120 -0.000 0.000 0.092 15 V C 1.610 177.703 176.094 -0.003 0.000 1.502 15 V CA 2.675 64.974 62.300 -0.003 0.000 3.284 15 V CB -2.081 29.741 31.823 -0.002 0.000 0.547 15 V HN 1.057 nan 8.190 nan 0.000 0.554 16 T N -1.808 112.744 114.554 -0.003 0.000 3.360 16 T HA 0.257 4.607 4.350 -0.000 0.000 0.092 16 T C -0.569 174.129 174.700 -0.003 0.000 0.661 16 T CA 0.075 62.173 62.100 -0.003 0.000 0.607 16 T CB 0.111 68.977 68.868 -0.003 0.000 1.125 16 T HN 1.313 nan 8.240 nan 0.000 0.226 17 K N 3.283 123.682 120.400 -0.003 0.000 5.105 17 K HA -0.134 4.186 4.320 -0.000 0.000 0.434 17 K C -0.881 175.717 176.600 -0.003 0.000 0.960 17 K CA 0.742 57.027 56.287 -0.003 0.000 1.082 17 K CB -2.080 30.419 32.500 -0.003 0.000 1.944 17 K HN 0.625 nan 8.250 nan 0.000 0.317 18 T N -0.268 114.284 114.554 -0.003 0.000 2.916 18 T HA 0.296 4.646 4.350 -0.000 0.000 0.298 18 T C 0.445 175.143 174.700 -0.003 0.000 1.031 18 T CA -1.087 61.011 62.100 -0.003 0.000 0.993 18 T CB 2.119 70.984 68.868 -0.004 0.000 1.045 18 T HN 0.388 nan 8.240 nan 0.000 0.454 19 Q N 1.760 121.558 119.800 -0.003 0.000 1.909 19 Q HA 0.320 4.660 4.340 -0.000 0.000 0.209 19 Q C 0.371 176.369 176.000 -0.003 0.000 0.974 19 Q CA 0.879 56.680 55.803 -0.003 0.000 0.851 19 Q CB -0.029 28.707 28.738 -0.003 0.000 0.904 19 Q HN 0.782 nan 8.270 nan 0.000 0.445 20 K N -0.278 120.120 120.400 -0.004 0.000 2.480 20 K HA 0.297 4.617 4.320 -0.000 0.000 0.258 20 K C -1.410 175.188 176.600 -0.004 0.000 0.990 20 K CA -0.477 55.808 56.287 -0.004 0.000 0.857 20 K CB 1.481 33.979 32.500 -0.004 0.000 1.384 20 K HN 0.051 nan 8.250 nan 0.000 0.446 21 K N 1.834 122.231 120.400 -0.005 0.000 7.188 21 K HA -0.111 4.209 4.320 -0.000 0.000 0.734 21 K C -1.743 174.854 176.600 -0.006 0.000 2.514 21 K CA 0.722 57.006 56.287 -0.005 0.000 1.818 21 K CB -0.459 32.038 32.500 -0.006 0.000 2.025 21 K HN 0.656 nan 8.250 nan 0.000 0.292 22 D N 2.181 122.577 120.400 -0.006 0.000 2.380 22 D HA 0.502 5.142 4.640 -0.000 0.000 0.230 22 D C 0.583 176.879 176.300 -0.007 0.000 1.154 22 D CA 0.200 54.196 54.000 -0.006 0.000 0.859 22 D CB 1.558 42.355 40.800 -0.005 0.000 1.045 22 D HN 0.623 nan 8.370 nan 0.000 0.495 23 G N 0.397 109.193 108.800 -0.007 0.000 2.559 23 G HA2 0.444 4.404 3.960 -0.000 0.000 0.291 23 G HA3 0.444 4.404 3.960 -0.000 0.000 0.291 23 G C -0.926 173.970 174.900 -0.008 0.000 1.424 23 G CA -1.029 44.067 45.100 -0.008 0.000 0.786 23 G HN 0.149 nan 8.290 nan 0.000 0.485 24 K N -0.716 119.679 120.400 -0.009 0.000 3.898 24 K HA -0.123 4.197 4.320 -0.000 0.000 0.282 24 K C -0.420 176.175 176.600 -0.008 0.000 1.014 24 K CA 0.384 56.666 56.287 -0.009 0.000 0.848 24 K CB -1.005 31.490 32.500 -0.009 0.000 1.469 24 K HN 0.528 nan 8.250 nan 0.000 0.446 25 K N 1.832 122.227 120.400 -0.008 0.000 2.336 25 K HA 0.121 4.441 4.320 -0.000 0.000 0.290 25 K C 0.111 176.707 176.600 -0.007 0.000 1.067 25 K CA -0.154 56.129 56.287 -0.007 0.000 0.962 25 K CB 0.603 33.099 32.500 -0.007 0.000 1.008 25 K HN 0.348 nan 8.250 nan 0.000 0.467 26 R N 2.569 123.066 120.500 -0.006 0.000 2.503 26 R HA -0.285 4.055 4.340 -0.000 0.000 0.252 26 R C -0.730 175.565 176.300 -0.007 0.000 0.890 26 R CA 0.008 56.104 56.100 -0.006 0.000 0.732 26 R CB -0.562 29.735 30.300 -0.006 0.000 1.838 26 R HN 0.596 nan 8.270 nan 0.000 0.533 27 R N 2.793 123.288 120.500 -0.008 0.000 3.568 27 R HA -0.221 4.119 4.340 -0.000 0.000 0.179 27 R C -0.268 176.026 176.300 -0.010 0.000 0.664 27 R CA 1.681 57.776 56.100 -0.009 0.000 0.918 27 R CB 0.299 30.594 30.300 -0.009 0.000 1.034 27 R HN 0.509 nan 8.270 nan 0.000 0.320 28 K N 3.414 123.807 120.400 -0.011 0.000 2.326 28 K HA 0.091 4.411 4.320 -0.000 0.000 0.275 28 K C -0.511 176.081 176.600 -0.014 0.000 1.018 28 K CA 0.134 56.414 56.287 -0.012 0.000 0.962 28 K CB 0.586 33.079 32.500 -0.013 0.000 0.953 28 K HN 0.761 nan 8.250 nan 0.000 0.475 29 T N 1.853 116.399 114.554 -0.013 0.000 2.870 29 T HA 0.139 4.489 4.350 -0.000 0.000 0.300 29 T C 0.112 174.801 174.700 -0.019 0.000 0.989 29 T CA -0.734 61.357 62.100 -0.015 0.000 1.139 29 T CB 0.330 69.189 68.868 -0.014 0.000 0.920 29 T HN 0.695 nan 8.240 nan 0.000 0.537 30 R N 1.293 121.779 120.500 -0.022 0.000 2.489 30 R HA 0.355 4.695 4.340 -0.000 0.000 0.287 30 R C -0.300 175.981 176.300 -0.032 0.000 1.053 30 R CA -0.747 55.337 56.100 -0.027 0.000 1.036 30 R CB 0.229 30.512 30.300 -0.029 0.000 0.966 30 R HN 0.467 nan 8.270 nan 0.000 0.432 31 K N 3.452 123.832 120.400 -0.034 0.000 2.334 31 K HA 0.079 4.399 4.320 -0.000 0.000 0.265 31 K C -0.619 175.951 176.600 -0.050 0.000 1.039 31 K CA -0.565 55.700 56.287 -0.038 0.000 0.920 31 K CB 0.838 33.322 32.500 -0.027 0.000 1.160 31 K HN 0.789 nan 8.250 nan 0.000 0.451 32 E N 2.103 122.261 120.200 -0.071 0.000 2.345 32 E HA 0.431 4.781 4.350 -0.000 0.000 0.259 32 E C -0.636 175.895 176.600 -0.116 0.000 1.117 32 E CA -0.750 55.592 56.400 -0.097 0.000 0.913 32 E CB 1.130 30.753 29.700 -0.129 0.000 1.057 32 E HN 0.517 nan 8.360 nan 0.000 0.432 33 S N 0.601 116.221 115.700 -0.133 0.000 2.615 33 S HA 0.220 4.690 4.470 -0.000 0.000 0.269 33 S C -0.671 173.856 174.600 -0.121 0.000 1.161 33 S CA -0.821 57.313 58.200 -0.109 0.000 0.817 33 S CB 0.365 63.564 63.200 -0.001 0.000 1.131 33 S HN 0.574 nan 8.310 nan 0.000 0.467 34 Y N 0.943 121.323 120.300 0.134 0.000 2.490 34 Y HA 0.359 4.909 4.550 0.000 0.000 0.281 34 Y C 2.509 178.533 175.900 0.206 0.000 1.174 34 Y CA 0.335 58.596 58.100 0.267 0.000 1.295 34 Y CB -0.421 38.156 38.460 0.195 0.000 1.062 34 Y HN 0.869 nan 8.280 nan 0.000 0.522 35 A N 1.370 124.306 122.820 0.193 0.000 1.915 35 A HA -0.281 4.039 4.320 -0.000 0.000 0.220 35 A C 2.175 179.786 177.584 0.045 0.000 1.198 35 A CA 2.429 54.535 52.037 0.115 0.000 0.647 35 A CB -1.176 17.851 19.000 0.044 0.000 0.825 35 A HN 0.674 nan 8.150 nan 0.000 0.456 36 I N -4.145 116.328 120.570 -0.162 0.000 2.493 36 I HA -0.204 3.966 4.170 -0.000 0.000 0.254 36 I C 2.232 178.206 176.117 -0.238 0.000 1.160 36 I CA 1.581 62.718 61.300 -0.272 0.000 1.445 36 I CB -0.570 37.149 38.000 -0.469 0.000 1.086 36 I HN 0.367 nan 8.210 nan 0.000 0.433 37 Y N 1.256 121.650 120.300 0.157 0.000 2.243 37 Y HA -0.001 4.549 4.550 -0.000 0.000 0.293 37 Y C 2.745 178.740 175.900 0.158 0.000 1.124 37 Y CA 0.953 59.148 58.100 0.158 0.000 1.159 37 Y CB -0.730 37.842 38.460 0.188 0.000 1.008 37 Y HN -0.091 nan 8.280 nan 0.000 0.527 38 V N -0.450 119.648 119.914 0.307 0.000 2.332 38 V HA -0.346 3.774 4.120 -0.000 0.000 0.248 38 V C 2.007 178.201 176.094 0.167 0.000 1.055 38 V CA 2.046 64.478 62.300 0.220 0.000 1.038 38 V CB -0.833 31.119 31.823 0.216 0.000 0.651 38 V HN 0.442 nan 8.190 nan 0.000 0.450 39 Y N 0.917 121.254 120.300 0.060 0.000 2.181 39 Y HA -0.231 4.319 4.550 0.000 0.000 0.288 39 Y C 2.523 178.444 175.900 0.035 0.000 1.146 39 Y CA 1.851 59.970 58.100 0.032 0.000 1.164 39 Y CB -0.150 38.308 38.460 -0.004 0.000 0.982 39 Y HN 0.168 nan 8.280 nan 0.000 0.515 40 K N -0.908 119.573 120.400 0.136 0.000 2.057 40 K HA -0.159 4.161 4.320 -0.000 0.000 0.207 40 K C 1.951 178.561 176.600 0.017 0.000 1.049 40 K CA 1.664 57.999 56.287 0.080 0.000 0.931 40 K CB -0.371 32.209 32.500 0.133 0.000 0.714 40 K HN 0.177 nan 8.250 nan 0.000 0.440 41 V N 1.459 121.398 119.914 0.042 0.000 2.379 41 V HA -0.208 3.912 4.120 -0.000 0.000 0.245 41 V C 2.129 178.200 176.094 -0.038 0.000 1.044 41 V CA 1.205 63.516 62.300 0.018 0.000 1.036 41 V CB -0.355 31.502 31.823 0.056 0.000 0.664 41 V HN 0.264 nan 8.190 nan 0.000 0.453 42 L N 0.533 121.714 121.223 -0.070 0.000 2.013 42 L HA -0.181 4.159 4.340 -0.000 0.000 0.212 42 L C 2.419 179.209 176.870 -0.134 0.000 1.073 42 L CA 2.018 56.797 54.840 -0.102 0.000 0.753 42 L CB -0.789 41.162 42.059 -0.179 0.000 0.890 42 L HN 0.164 nan 8.230 nan 0.000 0.432 43 K N -0.390 119.883 120.400 -0.212 0.000 2.209 43 K HA -0.155 4.165 4.320 -0.000 0.000 0.204 43 K C 2.055 178.605 176.600 -0.084 0.000 1.048 43 K CA 1.491 57.683 56.287 -0.160 0.000 0.940 43 K CB -0.324 32.077 32.500 -0.166 0.000 0.729 43 K HN 0.612 nan 8.250 nan 0.000 0.451 44 Q N 0.433 120.189 119.800 -0.073 0.000 2.079 44 Q HA -0.094 4.246 4.340 -0.000 0.000 0.200 44 Q C 2.198 178.138 176.000 -0.100 0.000 0.974 44 Q CA 1.623 57.388 55.803 -0.062 0.000 0.840 44 Q CB -0.069 28.643 28.738 -0.043 0.000 0.898 44 Q HN 0.295 nan 8.270 nan 0.000 0.430 45 V N -3.215 116.615 119.914 -0.140 0.000 2.725 45 V HA 0.036 4.156 4.120 -0.000 0.000 0.247 45 V C 0.591 176.423 176.094 -0.436 0.000 1.058 45 V CA 0.846 62.977 62.300 -0.283 0.000 1.080 45 V CB 0.106 31.739 31.823 -0.316 0.000 0.713 45 V HN 0.252 nan 8.190 nan 0.000 0.465 46 H N 0.335 119.369 119.070 -0.060 0.000 2.538 46 H HA 0.381 4.937 4.556 -0.000 0.000 0.239 46 H C -2.326 172.960 175.328 -0.069 0.000 1.401 46 H CA -1.753 54.261 56.048 -0.057 0.000 1.499 46 H CB 1.425 31.153 29.762 -0.057 0.000 1.624 46 H HN 0.253 nan 8.280 nan 0.000 0.524 47 P HA -0.160 nan 4.420 nan 0.000 0.217 47 P C 0.666 177.967 177.300 0.002 0.000 1.151 47 P CA 1.446 64.544 63.100 -0.002 0.000 0.849 47 P CB 0.484 32.184 31.700 -0.001 0.000 0.787 48 D N -2.133 118.279 120.400 0.021 0.000 2.463 48 D HA 0.089 4.728 4.640 -0.000 0.000 0.224 48 D C -0.028 176.273 176.300 0.001 0.000 1.174 48 D CA 0.409 54.416 54.000 0.011 0.000 0.829 48 D CB 0.059 40.867 40.800 0.013 0.000 0.993 48 D HN 0.128 nan 8.370 nan 0.000 0.497 49 T N 0.227 114.778 114.554 -0.005 0.000 2.794 49 T HA 0.569 4.919 4.350 -0.000 0.000 0.280 49 T C 0.583 175.266 174.700 -0.028 0.000 0.987 49 T CA -0.609 61.474 62.100 -0.030 0.000 0.993 49 T CB 2.264 71.094 68.868 -0.064 0.000 0.939 49 T HN 0.027 nan 8.240 nan 0.000 0.449 50 G N 1.316 110.115 108.800 -0.001 0.000 2.642 50 G HA2 0.804 4.764 3.960 -0.000 0.000 0.291 50 G HA3 0.804 4.764 3.960 -0.000 0.000 0.291 50 G C -1.213 173.713 174.900 0.043 0.000 1.345 50 G CA -0.669 44.459 45.100 0.046 0.000 1.043 50 G HN 0.790 nan 8.290 nan 0.000 0.528 51 I N -0.116 120.511 120.570 0.096 0.000 2.644 51 I HA 0.391 4.561 4.170 -0.000 0.000 0.291 51 I C 0.247 176.411 176.117 0.078 0.000 1.180 51 I CA -0.759 60.586 61.300 0.075 0.000 1.040 51 I CB 2.082 40.135 38.000 0.089 0.000 1.255 51 I HN 0.704 nan 8.210 nan 0.000 0.422 52 S N 3.815 119.544 115.700 0.048 0.000 2.600 52 S HA 0.142 4.612 4.470 -0.000 0.000 0.265 52 S C 1.267 175.892 174.600 0.042 0.000 1.325 52 S CA 0.124 58.346 58.200 0.038 0.000 1.002 52 S CB 1.524 64.738 63.200 0.024 0.000 0.921 52 S HN 0.812 nan 8.310 nan 0.000 0.554 53 S N 1.524 117.243 115.700 0.031 0.000 2.399 53 S HA -0.134 4.335 4.470 -0.000 0.000 0.231 53 S C 1.519 176.139 174.600 0.033 0.000 1.022 53 S CA 0.902 59.120 58.200 0.030 0.000 0.983 53 S CB -0.582 62.628 63.200 0.016 0.000 0.803 53 S HN 0.783 nan 8.310 nan 0.000 0.480 54 K N 1.458 121.874 120.400 0.028 0.000 2.097 54 K HA 0.159 4.479 4.320 -0.000 0.000 0.205 54 K C 2.519 179.139 176.600 0.034 0.000 1.050 54 K CA 1.070 57.373 56.287 0.028 0.000 0.938 54 K CB -0.451 32.061 32.500 0.020 0.000 0.718 54 K HN 0.492 nan 8.250 nan 0.000 0.442 55 A N 0.957 123.797 122.820 0.033 0.000 1.930 55 A HA -0.151 4.169 4.320 -0.000 0.000 0.217 55 A C 2.067 179.684 177.584 0.054 0.000 1.175 55 A CA 1.236 53.294 52.037 0.034 0.000 0.627 55 A CB -0.324 18.691 19.000 0.026 0.000 0.815 55 A HN 0.213 nan 8.150 nan 0.000 0.443 56 M N -0.214 119.425 119.600 0.065 0.000 2.175 56 M HA -0.046 4.434 4.480 -0.000 0.000 0.264 56 M C 2.205 178.559 176.300 0.090 0.000 1.063 56 M CA 1.965 57.317 55.300 0.088 0.000 1.119 56 M CB -0.605 32.048 32.600 0.088 0.000 1.377 56 M HN 0.350 nan 8.290 nan 0.000 0.415 57 S N -0.036 115.706 115.700 0.070 0.000 2.383 57 S HA -0.078 4.392 4.470 -0.000 0.000 0.227 57 S C 1.849 176.499 174.600 0.084 0.000 1.026 57 S CA 1.251 59.493 58.200 0.071 0.000 0.981 57 S CB -0.357 62.874 63.200 0.051 0.000 0.818 57 S HN 0.513 nan 8.310 nan 0.000 0.472 58 I N 1.907 122.521 120.570 0.075 0.000 2.179 58 I HA -0.139 4.031 4.170 -0.000 0.000 0.242 58 I C 2.384 178.578 176.117 0.128 0.000 1.088 58 I CA 1.341 62.690 61.300 0.082 0.000 1.357 58 I CB -1.282 36.747 38.000 0.049 0.000 1.051 58 I HN 0.390 nan 8.210 nan 0.000 0.409 59 M N 0.166 119.842 119.600 0.126 0.000 2.159 59 M HA -0.204 4.276 4.480 -0.000 0.000 0.263 59 M C 2.009 178.446 176.300 0.228 0.000 1.063 59 M CA 1.448 56.860 55.300 0.187 0.000 1.110 59 M CB -1.750 30.941 32.600 0.152 0.000 1.374 59 M HN 0.290 nan 8.290 nan 0.000 0.411 60 N N 0.399 119.212 118.700 0.189 0.000 2.142 60 N HA -0.084 4.656 4.740 -0.000 0.000 0.186 60 N C 1.616 177.228 175.510 0.170 0.000 1.023 60 N CA 1.662 54.837 53.050 0.209 0.000 0.852 60 N CB 0.003 38.598 38.487 0.179 0.000 0.998 60 N HN 0.175 nan 8.380 nan 0.000 0.424 61 S N -0.446 115.343 115.700 0.148 0.000 2.368 61 S HA -0.081 4.389 4.470 -0.000 0.000 0.225 61 S C 1.567 176.247 174.600 0.132 0.000 1.030 61 S CA 0.832 59.105 58.200 0.123 0.000 0.999 61 S CB -0.493 62.776 63.200 0.116 0.000 0.844 61 S HN 0.488 nan 8.310 nan 0.000 0.459 62 F N 2.702 122.669 119.950 0.028 0.000 2.075 62 F HA -0.125 4.402 4.527 -0.000 0.000 0.297 62 F C 2.121 177.912 175.800 -0.015 0.000 1.113 62 F CA 1.156 59.162 58.000 0.011 0.000 1.218 62 F CB -0.800 38.204 39.000 0.007 0.000 0.984 62 F HN -0.034 nan 8.300 nan 0.000 0.472 63 V N 1.308 121.089 119.914 -0.221 0.000 2.332 63 V HA -0.345 3.774 4.120 -0.000 0.000 0.248 63 V C 2.313 178.214 176.094 -0.322 0.000 1.055 63 V CA 2.226 64.251 62.300 -0.457 0.000 1.038 63 V CB -0.947 30.526 31.823 -0.584 0.000 0.651 63 V HN 0.412 nan 8.190 nan 0.000 0.450 64 N N 0.092 118.725 118.700 -0.111 0.000 2.166 64 N HA -0.181 4.559 4.740 -0.000 0.000 0.186 64 N C 1.693 177.222 175.510 0.032 0.000 1.019 64 N CA 1.765 54.822 53.050 0.012 0.000 0.856 64 N CB -0.356 38.170 38.487 0.066 0.000 0.993 64 N HN 0.580 nan 8.380 nan 0.000 0.426 65 D N 0.663 121.044 120.400 -0.032 0.000 2.097 65 D HA -0.071 4.569 4.640 -0.000 0.000 0.197 65 D C 1.940 178.197 176.300 -0.073 0.000 0.984 65 D CA 0.655 54.641 54.000 -0.022 0.000 0.826 65 D CB 0.005 40.800 40.800 -0.009 0.000 0.973 65 D HN -0.074 nan 8.370 nan 0.000 0.460 66 V N 0.459 120.235 119.914 -0.231 0.000 2.407 66 V HA -0.168 3.952 4.120 -0.000 0.000 0.248 66 V C 2.247 178.260 176.094 -0.136 0.000 1.055 66 V CA 1.663 63.816 62.300 -0.245 0.000 1.049 66 V CB -0.817 30.719 31.823 -0.479 0.000 0.662 66 V HN 0.255 nan 8.190 nan 0.000 0.455 67 F N 1.577 121.392 119.950 -0.225 0.000 2.069 67 F HA -0.244 4.283 4.527 -0.000 0.000 0.298 67 F C 2.429 178.175 175.800 -0.091 0.000 1.113 67 F CA 2.345 60.258 58.000 -0.146 0.000 1.214 67 F CB -0.192 38.741 39.000 -0.112 0.000 0.978 67 F HN 0.195 nan 8.300 nan 0.000 0.474 68 E N 0.043 120.395 120.200 0.254 0.000 2.077 68 E HA -0.214 4.136 4.350 -0.000 0.000 0.193 68 E C 2.296 178.876 176.600 -0.033 0.000 0.989 68 E CA 1.298 57.783 56.400 0.142 0.000 0.800 68 E CB -0.223 29.574 29.700 0.161 0.000 0.746 68 E HN 0.477 nan 8.360 nan 0.000 0.452 69 R N 0.424 120.895 120.500 -0.048 0.000 2.066 69 R HA -0.087 4.253 4.340 -0.000 0.000 0.232 69 R C 2.452 178.687 176.300 -0.109 0.000 1.131 69 R CA 1.148 57.209 56.100 -0.064 0.000 0.955 69 R CB -0.353 29.916 30.300 -0.053 0.000 0.851 69 R HN 0.201 nan 8.270 nan 0.000 0.432 70 I N 0.647 121.120 120.570 -0.161 0.000 2.179 70 I HA -0.250 3.920 4.170 -0.000 0.000 0.242 70 I C 2.640 178.617 176.117 -0.234 0.000 1.088 70 I CA 1.276 62.462 61.300 -0.188 0.000 1.357 70 I CB -0.411 37.458 38.000 -0.218 0.000 1.051 70 I HN 0.183 nan 8.210 nan 0.000 0.409 71 A N 0.849 123.458 122.820 -0.352 0.000 1.933 71 A HA -0.122 4.198 4.320 -0.000 0.000 0.218 71 A C 2.419 179.892 177.584 -0.184 0.000 1.175 71 A CA 1.883 53.716 52.037 -0.340 0.000 0.628 71 A CB -1.391 17.293 19.000 -0.527 0.000 0.814 71 A HN 0.474 nan 8.150 nan 0.000 0.444 72 G N -0.549 108.171 108.800 -0.133 0.000 2.402 72 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.216 72 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.216 72 G C 1.421 176.262 174.900 -0.098 0.000 1.162 72 G CA 0.897 45.948 45.100 -0.082 0.000 0.777 72 G HN 0.494 nan 8.290 nan 0.000 0.539 73 E N 0.919 121.058 120.200 -0.101 0.000 2.077 73 E HA -0.106 4.243 4.350 -0.000 0.000 0.193 73 E C 2.967 179.488 176.600 -0.131 0.000 0.989 73 E CA 1.071 57.412 56.400 -0.098 0.000 0.800 73 E CB -0.472 29.184 29.700 -0.074 0.000 0.746 73 E HN 0.361 nan 8.360 nan 0.000 0.452 74 A N 1.101 123.840 122.820 -0.136 0.000 1.902 74 A HA -0.194 4.126 4.320 -0.000 0.000 0.217 74 A C 2.416 179.907 177.584 -0.155 0.000 1.181 74 A CA 1.976 53.929 52.037 -0.140 0.000 0.623 74 A CB -0.661 18.251 19.000 -0.148 0.000 0.818 74 A HN 0.256 nan 8.150 nan 0.000 0.443 75 S N -0.710 114.905 115.700 -0.141 0.000 2.353 75 S HA -0.229 4.241 4.470 -0.000 0.000 0.222 75 S C 2.217 176.734 174.600 -0.139 0.000 1.035 75 S CA 1.745 59.878 58.200 -0.111 0.000 1.025 75 S CB -0.333 62.842 63.200 -0.043 0.000 0.902 75 S HN 0.604 nan 8.310 nan 0.000 0.440 76 R N 0.066 120.424 120.500 -0.237 0.000 2.083 76 R HA 0.001 4.341 4.340 -0.000 0.000 0.237 76 R C 2.446 178.224 176.300 -0.871 0.000 1.137 76 R CA 1.678 57.429 56.100 -0.580 0.000 0.951 76 R CB -0.531 29.420 30.300 -0.582 0.000 0.851 76 R HN 0.411 nan 8.270 nan 0.000 0.434 77 L N -0.132 120.808 121.223 -0.472 0.000 1.989 77 L HA -0.249 4.091 4.340 -0.000 0.000 0.211 77 L C 2.608 179.384 176.870 -0.156 0.000 1.071 77 L CA 1.574 56.271 54.840 -0.239 0.000 0.749 77 L CB -0.513 41.481 42.059 -0.108 0.000 0.890 77 L HN 0.299 nan 8.230 nan 0.000 0.431 78 A N -1.192 121.520 122.820 -0.181 0.000 1.883 78 A HA -0.266 4.054 4.320 -0.000 0.000 0.217 78 A C 2.167 179.647 177.584 -0.173 0.000 1.186 78 A CA 1.686 53.618 52.037 -0.176 0.000 0.624 78 A CB -0.850 18.006 19.000 -0.240 0.000 0.822 78 A HN 0.456 nan 8.150 nan 0.000 0.444 79 H N -1.702 117.294 119.070 -0.123 0.000 2.353 79 H HA -0.126 4.430 4.556 -0.000 0.000 0.300 79 H C 1.969 177.344 175.328 0.078 0.000 1.090 79 H CA 1.754 57.773 56.048 -0.048 0.000 1.327 79 H CB -0.463 29.252 29.762 -0.078 0.000 1.383 79 H HN 0.778 nan 8.280 nan 0.000 0.508 80 Y N 0.590 120.953 120.300 0.105 0.000 2.256 80 Y HA -0.144 4.406 4.550 -0.000 0.000 0.288 80 Y C 1.784 177.702 175.900 0.030 0.000 1.155 80 Y CA 0.327 58.459 58.100 0.054 0.000 1.203 80 Y CB 0.133 38.612 38.460 0.032 0.000 0.980 80 Y HN 0.196 nan 8.280 nan 0.000 0.530 81 N N 0.268 119.067 118.700 0.166 0.000 2.235 81 N HA 0.014 4.754 4.740 -0.000 0.000 0.209 81 N C -0.287 175.252 175.510 0.048 0.000 1.122 81 N CA 0.240 53.341 53.050 0.085 0.000 0.845 81 N CB 0.419 38.936 38.487 0.051 0.000 1.004 81 N HN 0.053 nan 8.380 nan 0.000 0.499 82 K N 0.671 121.107 120.400 0.060 0.000 3.148 82 K HA -0.176 4.144 4.320 -0.000 0.000 0.267 82 K C -0.670 175.925 176.600 -0.007 0.000 0.996 82 K CA 0.619 56.930 56.287 0.040 0.000 0.737 82 K CB -0.913 31.613 32.500 0.045 0.000 1.308 82 K HN 0.177 nan 8.250 nan 0.000 0.470 83 R N -0.390 120.077 120.500 -0.054 0.000 2.562 83 R HA 0.317 4.657 4.340 -0.000 0.000 0.298 83 R C 0.822 177.042 176.300 -0.135 0.000 0.961 83 R CA -0.113 55.943 56.100 -0.074 0.000 0.881 83 R CB 1.714 31.972 30.300 -0.069 0.000 1.159 83 R HN 0.256 nan 8.270 nan 0.000 0.450 84 S N -0.690 114.949 115.700 -0.101 0.000 2.577 84 S HA 0.091 4.561 4.470 -0.000 0.000 0.219 84 S C 0.275 174.812 174.600 -0.105 0.000 0.962 84 S CA -0.238 57.890 58.200 -0.119 0.000 0.921 84 S CB 0.328 63.489 63.200 -0.064 0.000 0.789 84 S HN 0.456 nan 8.310 nan 0.000 0.497 85 T N 2.519 117.017 114.554 -0.094 0.000 2.812 85 T HA 0.531 4.881 4.350 -0.000 0.000 0.282 85 T C -0.474 174.174 174.700 -0.087 0.000 0.990 85 T CA -0.463 61.592 62.100 -0.075 0.000 0.960 85 T CB 1.395 70.233 68.868 -0.050 0.000 0.948 85 T HN 0.221 nan 8.240 nan 0.000 0.438 86 I N 4.195 124.713 120.570 -0.086 0.000 2.312 86 I HA 0.279 4.449 4.170 -0.000 0.000 0.291 86 I C 1.187 177.261 176.117 -0.073 0.000 1.031 86 I CA -0.317 60.929 61.300 -0.091 0.000 1.293 86 I CB 0.924 38.863 38.000 -0.101 0.000 1.403 86 I HN 0.736 nan 8.210 nan 0.000 0.484 87 T N 0.880 115.394 114.554 -0.066 0.000 2.922 87 T HA 0.209 4.559 4.350 -0.000 0.000 0.281 87 T C 1.232 175.896 174.700 -0.060 0.000 1.005 87 T CA -0.180 61.888 62.100 -0.054 0.000 0.982 87 T CB 1.514 70.358 68.868 -0.039 0.000 1.158 87 T HN 0.548 nan 8.240 nan 0.000 0.566 88 S N -0.446 115.222 115.700 -0.052 0.000 2.469 88 S HA -0.127 4.343 4.470 -0.000 0.000 0.238 88 S C 1.988 176.559 174.600 -0.048 0.000 0.998 88 S CA 0.691 58.858 58.200 -0.055 0.000 0.957 88 S CB -0.653 62.520 63.200 -0.046 0.000 0.764 88 S HN 0.768 nan 8.310 nan 0.000 0.514 89 R N 1.047 121.523 120.500 -0.040 0.000 2.090 89 R HA 0.001 4.341 4.340 -0.000 0.000 0.228 89 R C 1.913 178.187 176.300 -0.043 0.000 1.110 89 R CA 1.370 57.450 56.100 -0.034 0.000 0.973 89 R CB -0.120 30.164 30.300 -0.026 0.000 0.869 89 R HN 0.362 nan 8.270 nan 0.000 0.440 90 E N 0.220 120.387 120.200 -0.055 0.000 2.107 90 E HA -0.100 4.250 4.350 -0.000 0.000 0.191 90 E C 1.718 178.271 176.600 -0.078 0.000 0.982 90 E CA 0.756 57.116 56.400 -0.067 0.000 0.809 90 E CB 0.021 29.670 29.700 -0.085 0.000 0.756 90 E HN 0.256 nan 8.360 nan 0.000 0.459 91 I N 0.790 121.310 120.570 -0.084 0.000 2.202 91 I HA -0.250 3.920 4.170 -0.000 0.000 0.242 91 I C 2.453 178.525 176.117 -0.075 0.000 1.091 91 I CA 1.363 62.605 61.300 -0.097 0.000 1.368 91 I CB -1.177 36.760 38.000 -0.104 0.000 1.058 91 I HN 0.253 nan 8.210 nan 0.000 0.410 92 Q N 0.709 120.475 119.800 -0.057 0.000 2.061 92 Q HA -0.202 4.138 4.340 -0.000 0.000 0.204 92 Q C 2.105 178.083 176.000 -0.037 0.000 0.984 92 Q CA 2.678 58.456 55.803 -0.042 0.000 0.846 92 Q CB -0.017 28.702 28.738 -0.031 0.000 0.902 92 Q HN 0.414 nan 8.270 nan 0.000 0.421 93 T N 0.506 115.038 114.554 -0.036 0.000 2.777 93 T HA -0.067 4.283 4.350 -0.000 0.000 0.266 93 T C 1.785 176.466 174.700 -0.031 0.000 1.040 93 T CA 1.092 63.176 62.100 -0.026 0.000 1.141 93 T CB -0.397 68.459 68.868 -0.019 0.000 0.868 93 T HN 0.491 nan 8.240 nan 0.000 0.444 94 A N 0.988 123.779 122.820 -0.049 0.000 1.940 94 A HA -0.067 4.253 4.320 -0.000 0.000 0.219 94 A C 2.564 180.118 177.584 -0.051 0.000 1.176 94 A CA 1.331 53.334 52.037 -0.057 0.000 0.631 94 A CB -1.037 17.909 19.000 -0.090 0.000 0.814 94 A HN 0.357 nan 8.150 nan 0.000 0.446 95 V N -0.101 119.782 119.914 -0.053 0.000 2.343 95 V HA -0.268 3.852 4.120 -0.000 0.000 0.247 95 V C 2.647 178.725 176.094 -0.026 0.000 1.051 95 V CA 2.283 64.558 62.300 -0.042 0.000 1.036 95 V CB -0.756 31.043 31.823 -0.041 0.000 0.654 95 V HN 0.544 nan 8.190 nan 0.000 0.451 96 R N -0.567 119.919 120.500 -0.022 0.000 2.115 96 R HA -0.060 4.280 4.340 -0.000 0.000 0.230 96 R C 2.243 178.537 176.300 -0.010 0.000 1.111 96 R CA 1.207 57.297 56.100 -0.015 0.000 0.976 96 R CB -0.327 29.964 30.300 -0.014 0.000 0.870 96 R HN 0.423 nan 8.270 nan 0.000 0.445 97 L N 0.025 121.242 121.223 -0.009 0.000 2.072 97 L HA -0.144 4.196 4.340 -0.000 0.000 0.205 97 L C 2.259 179.128 176.870 -0.003 0.000 1.079 97 L CA 0.722 55.561 54.840 -0.002 0.000 0.752 97 L CB -0.222 41.839 42.059 0.003 0.000 0.906 97 L HN 0.173 nan 8.230 nan 0.000 0.436 98 L N -0.733 120.483 121.223 -0.011 0.000 2.162 98 L HA 0.100 4.440 4.340 -0.000 0.000 0.205 98 L C 0.802 177.673 176.870 0.001 0.000 1.086 98 L CA 1.022 55.856 54.840 -0.009 0.000 0.778 98 L CB 0.171 42.215 42.059 -0.025 0.000 0.928 98 L HN -0.040 nan 8.230 nan 0.000 0.446 99 L N 1.571 122.794 121.223 0.000 0.000 2.357 99 L HA 0.375 4.715 4.340 -0.000 0.000 0.273 99 L C -1.995 174.882 176.870 0.012 0.000 1.080 99 L CA -2.027 52.821 54.840 0.013 0.000 0.803 99 L CB 0.369 42.437 42.059 0.016 0.000 1.174 99 L HN 0.030 nan 8.230 nan 0.000 0.443 100 P HA 0.095 nan 4.420 nan 0.000 0.277 100 P C 0.683 177.986 177.300 0.005 0.000 1.240 100 P CA -0.106 63.002 63.100 0.013 0.000 0.798 100 P CB 1.054 32.766 31.700 0.019 0.000 0.979 101 G N 3.026 111.823 108.800 -0.004 0.000 3.898 101 G HA2 -0.381 3.579 3.960 -0.000 0.000 0.267 101 G HA3 -0.381 3.579 3.960 -0.000 0.000 0.267 101 G C 1.255 176.133 174.900 -0.037 0.000 0.909 101 G CA 1.035 46.123 45.100 -0.019 0.000 0.790 101 G HN 0.558 nan 8.290 nan 0.000 1.411 102 E N 0.421 120.599 120.200 -0.036 0.000 2.110 102 E HA -0.019 4.331 4.350 -0.000 0.000 0.193 102 E C 2.869 179.446 176.600 -0.039 0.000 0.988 102 E CA 0.761 57.116 56.400 -0.075 0.000 0.804 102 E CB -0.358 29.328 29.700 -0.024 0.000 0.745 102 E HN 0.583 nan 8.360 nan 0.000 0.458 103 L N 0.248 121.489 121.223 0.030 0.000 2.017 103 L HA -0.167 4.173 4.340 -0.000 0.000 0.208 103 L C 2.502 179.399 176.870 0.044 0.000 1.073 103 L CA 1.213 56.095 54.840 0.071 0.000 0.745 103 L CB -0.514 41.586 42.059 0.068 0.000 0.894 103 L HN 0.070 nan 8.230 nan 0.000 0.432 104 A N 0.043 122.868 122.820 0.009 0.000 1.902 104 A HA -0.212 4.108 4.320 -0.000 0.000 0.217 104 A C 2.302 179.875 177.584 -0.018 0.000 1.181 104 A CA 1.594 53.630 52.037 -0.002 0.000 0.623 104 A CB -0.329 18.664 19.000 -0.011 0.000 0.818 104 A HN 0.322 nan 8.150 nan 0.000 0.443 105 K N -1.091 119.271 120.400 -0.065 0.000 2.032 105 K HA -0.171 4.149 4.320 -0.000 0.000 0.209 105 K C 2.005 178.552 176.600 -0.089 0.000 1.048 105 K CA 1.579 57.796 56.287 -0.117 0.000 0.927 105 K CB -0.385 31.983 32.500 -0.219 0.000 0.712 105 K HN 0.580 nan 8.250 nan 0.000 0.441 106 H N 0.017 119.088 119.070 0.002 0.000 2.428 106 H HA 0.060 4.616 4.556 -0.000 0.000 0.296 106 H C 2.096 177.424 175.328 0.001 0.000 1.062 106 H CA 1.193 57.242 56.048 0.002 0.000 1.350 106 H CB -0.150 29.615 29.762 0.005 0.000 1.403 106 H HN 0.252 nan 8.280 nan 0.000 0.533 107 A N 0.668 123.557 122.820 0.116 0.000 1.902 107 A HA -0.108 4.212 4.320 -0.000 0.000 0.217 107 A C 2.803 180.406 177.584 0.031 0.000 1.181 107 A CA 1.540 53.612 52.037 0.059 0.000 0.623 107 A CB -0.858 18.163 19.000 0.035 0.000 0.818 107 A HN 0.204 nan 8.150 nan 0.000 0.443 108 V N -0.289 119.637 119.914 0.019 0.000 2.343 108 V HA -0.229 3.891 4.120 -0.000 0.000 0.247 108 V C 2.854 178.957 176.094 0.015 0.000 1.051 108 V CA 2.355 64.658 62.300 0.005 0.000 1.036 108 V CB -0.757 31.062 31.823 -0.007 0.000 0.654 108 V HN 0.695 nan 8.190 nan 0.000 0.451 109 S N -0.573 115.147 115.700 0.033 0.000 2.359 109 S HA -0.235 4.235 4.470 -0.000 0.000 0.224 109 S C 2.006 176.629 174.600 0.038 0.000 1.035 109 S CA 1.796 60.021 58.200 0.043 0.000 1.018 109 S CB -0.280 62.967 63.200 0.079 0.000 0.876 109 S HN 0.670 nan 8.310 nan 0.000 0.448 110 E N 0.291 120.517 120.200 0.043 0.000 2.077 110 E HA -0.070 4.280 4.350 -0.000 0.000 0.193 110 E C 2.284 178.892 176.600 0.014 0.000 0.989 110 E CA 1.096 57.513 56.400 0.027 0.000 0.800 110 E CB -0.841 28.874 29.700 0.025 0.000 0.746 110 E HN 0.666 nan 8.360 nan 0.000 0.452 111 G N 0.939 109.743 108.800 0.007 0.000 2.402 111 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.216 111 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.216 111 G C 1.695 176.593 174.900 -0.004 0.000 1.162 111 G CA 1.350 46.445 45.100 -0.009 0.000 0.777 111 G HN 0.202 nan 8.290 nan 0.000 0.539 112 T N 0.412 114.968 114.554 0.004 0.000 2.708 112 T HA -0.081 4.269 4.350 -0.000 0.000 0.266 112 T C 2.220 176.931 174.700 0.018 0.000 1.037 112 T CA 1.505 63.610 62.100 0.008 0.000 1.146 112 T CB -0.161 68.712 68.868 0.009 0.000 0.865 112 T HN 0.390 nan 8.240 nan 0.000 0.435 113 K N 1.148 121.560 120.400 0.021 0.000 2.063 113 K HA -0.092 4.228 4.320 -0.000 0.000 0.208 113 K C 2.461 179.081 176.600 0.034 0.000 1.048 113 K CA 1.366 57.669 56.287 0.026 0.000 0.928 113 K CB -0.328 32.186 32.500 0.025 0.000 0.713 113 K HN 0.287 nan 8.250 nan 0.000 0.442 114 A N 0.553 123.390 122.820 0.029 0.000 1.898 114 A HA -0.083 4.237 4.320 -0.000 0.000 0.216 114 A C 2.220 179.844 177.584 0.065 0.000 1.181 114 A CA 1.520 53.581 52.037 0.039 0.000 0.620 114 A CB -0.496 18.511 19.000 0.012 0.000 0.819 114 A HN 0.184 nan 8.150 nan 0.000 0.442 115 V N -0.209 119.730 119.914 0.041 0.000 2.358 115 V HA -0.196 3.924 4.120 -0.000 0.000 0.246 115 V C 2.724 178.885 176.094 0.111 0.000 1.047 115 V CA 2.376 64.716 62.300 0.066 0.000 1.035 115 V CB -1.198 30.638 31.823 0.021 0.000 0.658 115 V HN 0.607 nan 8.190 nan 0.000 0.452 116 T N -0.304 114.292 114.554 0.070 0.000 2.746 116 T HA -0.255 4.095 4.350 -0.000 0.000 0.267 116 T C 1.928 176.667 174.700 0.066 0.000 1.039 116 T CA 1.903 64.039 62.100 0.059 0.000 1.142 116 T CB -0.173 68.717 68.868 0.037 0.000 0.866 116 T HN 0.465 nan 8.240 nan 0.000 0.444 117 K N -0.035 120.410 120.400 0.075 0.000 2.002 117 K HA -0.155 4.165 4.320 -0.000 0.000 0.209 117 K C 2.206 178.856 176.600 0.084 0.000 1.048 117 K CA 1.231 57.558 56.287 0.067 0.000 0.930 117 K CB -0.402 32.139 32.500 0.068 0.000 0.714 117 K HN 0.329 nan 8.250 nan 0.000 0.438 118 Y N 1.753 122.054 120.300 0.002 0.000 2.151 118 Y HA -0.274 4.276 4.550 -0.000 0.000 0.284 118 Y C 2.242 178.143 175.900 0.001 0.000 1.166 118 Y CA 2.462 60.563 58.100 0.002 0.000 1.163 118 Y CB -0.562 37.898 38.460 0.001 0.000 0.974 118 Y HN 0.328 nan 8.280 nan 0.000 0.511 119 T N -3.032 111.562 114.554 0.068 0.000 3.113 119 T HA -0.027 4.323 4.350 -0.000 0.000 0.256 119 T C 1.706 176.376 174.700 -0.049 0.000 1.131 119 T CA 0.629 62.722 62.100 -0.010 0.000 1.074 119 T CB -0.667 68.246 68.868 0.075 0.000 0.944 119 T HN 0.404 nan 8.240 nan 0.000 0.516 120 S N 0.482 116.157 115.700 -0.041 0.000 2.593 120 S HA 0.570 5.040 4.470 -0.000 0.000 0.217 120 S C 0.832 175.396 174.600 -0.061 0.000 0.966 120 S CA -0.288 57.891 58.200 -0.035 0.000 0.914 120 S CB -0.241 62.952 63.200 -0.012 0.000 0.776 120 S HN 0.751 nan 8.310 nan 0.000 0.523 121 A N 1.337 124.089 122.820 -0.113 0.000 2.312 121 A HA 0.796 5.116 4.320 -0.000 0.000 0.328 121 A C 0.090 177.597 177.584 -0.129 0.000 1.158 121 A CA -0.601 51.364 52.037 -0.120 0.000 0.821 121 A CB 0.565 19.475 19.000 -0.151 0.000 1.170 121 A HN 0.449 nan 8.150 nan 0.000 0.490 122 K N 0.000 120.347 120.400 -0.089 0.000 2.780 122 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 122 K CA 0.000 56.243 56.287 -0.073 0.000 0.838 122 K CB 0.000 32.444 32.500 -0.093 0.000 1.064 122 K HN 0.000 nan 8.250 nan 0.000 0.543