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 2vho_1_H DATA FIRST_RESID 1 DATA SEQUENCE SMQDPIADML TRIRNGQAAN KAAVTMPSSK LKVAIANVLK EEGFIEDFKV DATA SEQUENCE EGDTKPELEL TLKYFQGKAV VESIQRVSRP GLRIYKRKDE LPKVMAGLGI DATA SEQUENCE AVVSTSKGVM TDRAARQAGL GGEIICYVA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.592 174.600 -0.013 0.000 1.055 1 S CA 0.000 58.192 58.200 -0.013 0.000 1.107 1 S CB 0.000 63.192 63.200 -0.013 0.000 0.593 2 M N 2.147 121.740 119.600 -0.011 0.000 3.007 2 M HA 0.307 4.787 4.480 -0.000 0.000 0.288 2 M C 0.488 176.782 176.300 -0.011 0.000 1.246 2 M CA 0.405 55.699 55.300 -0.011 0.000 1.040 2 M CB -0.408 32.187 32.600 -0.008 0.000 1.254 2 M HN 0.694 nan 8.290 nan 0.000 0.517 3 Q N -0.313 119.478 119.800 -0.014 0.000 2.330 3 Q HA 0.069 4.409 4.340 -0.000 0.000 0.254 3 Q C -0.633 175.357 176.000 -0.018 0.000 0.777 3 Q CA 0.301 56.096 55.803 -0.014 0.000 0.972 3 Q CB 1.359 30.089 28.738 -0.012 0.000 1.236 3 Q HN 0.255 nan 8.270 nan 0.000 0.508 4 D N 1.731 122.118 120.400 -0.022 0.000 2.458 4 D HA 0.157 4.796 4.640 -0.000 0.000 0.258 4 D C -1.938 174.344 176.300 -0.031 0.000 1.134 4 D CA -1.557 52.426 54.000 -0.029 0.000 0.915 4 D CB 1.569 42.349 40.800 -0.034 0.000 1.028 4 D HN 0.175 nan 8.370 nan 0.000 0.508 5 P HA -0.076 nan 4.420 nan 0.000 0.225 5 P C 0.966 178.242 177.300 -0.039 0.000 1.148 5 P CA 0.568 63.650 63.100 -0.030 0.000 0.779 5 P CB 0.622 32.305 31.700 -0.028 0.000 0.780 6 I N -1.559 118.984 120.570 -0.045 0.000 4.070 6 I HA 0.170 4.340 4.170 -0.000 0.000 0.328 6 I C 2.246 178.329 176.117 -0.058 0.000 1.298 6 I CA -0.177 61.089 61.300 -0.056 0.000 1.173 6 I CB -1.672 36.290 38.000 -0.063 0.000 1.051 6 I HN -0.141 nan 8.210 nan 0.000 0.409 7 A N 0.767 123.557 122.820 -0.051 0.000 1.929 7 A HA -0.161 4.159 4.320 -0.000 0.000 0.216 7 A C 2.084 179.643 177.584 -0.042 0.000 1.176 7 A CA 1.518 53.525 52.037 -0.050 0.000 0.628 7 A CB -0.362 18.611 19.000 -0.045 0.000 0.816 7 A HN 0.311 nan 8.150 nan 0.000 0.444 8 D N -0.357 120.021 120.400 -0.037 0.000 2.077 8 D HA -0.196 4.444 4.640 -0.000 0.000 0.197 8 D C 2.042 178.322 176.300 -0.033 0.000 0.983 8 D CA 1.815 55.796 54.000 -0.030 0.000 0.841 8 D CB -0.343 40.441 40.800 -0.026 0.000 0.992 8 D HN 0.413 nan 8.370 nan 0.000 0.450 9 M N 0.662 120.238 119.600 -0.039 0.000 2.190 9 M HA -0.286 4.194 4.480 -0.000 0.000 0.252 9 M C 2.202 178.474 176.300 -0.046 0.000 1.076 9 M CA 1.665 56.938 55.300 -0.045 0.000 1.079 9 M CB -0.424 32.140 32.600 -0.060 0.000 1.303 9 M HN 0.065 nan 8.290 nan 0.000 0.412 10 L N -0.266 120.925 121.223 -0.053 0.000 1.965 10 L HA -0.316 4.024 4.340 -0.000 0.000 0.226 10 L C 2.500 179.349 176.870 -0.036 0.000 1.083 10 L CA 2.571 57.380 54.840 -0.052 0.000 0.790 10 L CB -1.544 40.481 42.059 -0.057 0.000 0.898 10 L HN 0.494 nan 8.230 nan 0.000 0.439 11 T N -0.887 113.650 114.554 -0.030 0.000 2.635 11 T HA -0.252 4.098 4.350 -0.000 0.000 0.267 11 T C 1.907 176.601 174.700 -0.010 0.000 1.040 11 T CA 1.545 63.634 62.100 -0.018 0.000 1.156 11 T CB -0.382 68.476 68.868 -0.017 0.000 0.863 11 T HN 0.288 nan 8.240 nan 0.000 0.430 12 R N 0.463 120.956 120.500 -0.012 0.000 2.117 12 R HA -0.063 4.277 4.340 -0.000 0.000 0.243 12 R C 2.438 178.739 176.300 0.001 0.000 1.143 12 R CA 1.339 57.437 56.100 -0.004 0.000 0.968 12 R CB -0.796 29.499 30.300 -0.008 0.000 0.863 12 R HN 0.442 nan 8.270 nan 0.000 0.444 13 I N 0.895 121.461 120.570 -0.007 0.000 2.052 13 I HA -0.366 3.804 4.170 -0.000 0.000 0.235 13 I C 2.666 178.793 176.117 0.017 0.000 1.046 13 I CA 1.884 63.184 61.300 -0.001 0.000 1.308 13 I CB -0.440 37.550 38.000 -0.017 0.000 1.031 13 I HN 0.199 nan 8.210 nan 0.000 0.395 14 R N 0.946 121.454 120.500 0.013 0.000 2.280 14 R HA -0.050 4.289 4.340 -0.000 0.000 0.207 14 R C 0.685 177.002 176.300 0.028 0.000 1.043 14 R CA 1.232 57.347 56.100 0.025 0.000 1.006 14 R CB -0.448 29.862 30.300 0.017 0.000 0.885 14 R HN 0.301 nan 8.270 nan 0.000 0.467 15 N N 0.094 118.806 118.700 0.021 0.000 2.378 15 N HA 0.144 4.884 4.740 -0.000 0.000 0.243 15 N C 0.166 175.695 175.510 0.031 0.000 1.137 15 N CA 0.474 53.538 53.050 0.023 0.000 0.862 15 N CB 1.379 39.873 38.487 0.013 0.000 1.116 15 N HN 0.492 nan 8.380 nan 0.000 0.499 16 G N -1.020 107.807 108.800 0.044 0.000 2.570 16 G HA2 -0.066 3.894 3.960 -0.000 0.000 0.213 16 G HA3 -0.066 3.894 3.960 -0.000 0.000 0.213 16 G C 1.075 176.032 174.900 0.096 0.000 1.391 16 G CA 0.057 45.194 45.100 0.061 0.000 0.533 16 G HN 0.035 nan 8.290 nan 0.000 1.072 17 Q N 1.023 120.883 119.800 0.100 0.000 1.967 17 Q HA -0.174 4.166 4.340 -0.000 0.000 0.210 17 Q C 2.856 178.941 176.000 0.142 0.000 1.005 17 Q CA 2.029 57.922 55.803 0.149 0.000 0.862 17 Q CB -0.749 28.062 28.738 0.122 0.000 0.939 17 Q HN 0.402 nan 8.270 nan 0.000 0.417 18 A N 0.361 123.237 122.820 0.094 0.000 2.186 18 A HA -0.020 4.300 4.320 -0.000 0.000 0.219 18 A C 1.811 179.429 177.584 0.056 0.000 1.159 18 A CA 1.526 53.604 52.037 0.069 0.000 0.680 18 A CB -0.318 18.712 19.000 0.051 0.000 0.787 18 A HN 0.369 nan 8.150 nan 0.000 0.467 19 A N -1.037 121.823 122.820 0.067 0.000 2.387 19 A HA 0.350 4.670 4.320 -0.000 0.000 0.234 19 A C 0.603 178.223 177.584 0.061 0.000 1.253 19 A CA 0.160 52.228 52.037 0.053 0.000 0.894 19 A CB -0.273 18.756 19.000 0.048 0.000 0.963 19 A HN 0.402 nan 8.150 nan 0.000 0.508 20 N N 0.181 118.931 118.700 0.083 0.000 2.716 20 N HA -0.122 4.617 4.740 -0.000 0.000 0.250 20 N C -0.705 174.885 175.510 0.134 0.000 1.033 20 N CA 0.998 54.089 53.050 0.069 0.000 0.727 20 N CB -0.827 37.633 38.487 -0.045 0.000 0.950 20 N HN 0.356 nan 8.380 nan 0.000 0.541 21 K N 0.159 120.672 120.400 0.188 0.000 2.205 21 K HA 0.529 4.849 4.320 -0.000 0.000 0.279 21 K C 1.238 177.946 176.600 0.180 0.000 1.027 21 K CA 0.167 56.541 56.287 0.144 0.000 0.932 21 K CB 1.067 33.624 32.500 0.094 0.000 1.032 21 K HN 0.174 nan 8.250 nan 0.000 0.466 22 A N 2.828 125.729 122.820 0.134 0.000 1.828 22 A HA 0.075 4.395 4.320 -0.000 0.000 0.215 22 A C 0.841 178.460 177.584 0.059 0.000 1.203 22 A CA 1.817 53.923 52.037 0.114 0.000 0.614 22 A CB -0.331 18.720 19.000 0.085 0.000 0.844 22 A HN 0.707 nan 8.150 nan 0.000 0.445 23 A N -2.121 120.727 122.820 0.047 0.000 2.309 23 A HA 0.703 5.023 4.320 -0.000 0.000 0.317 23 A C -0.586 177.015 177.584 0.028 0.000 1.134 23 A CA -0.046 52.009 52.037 0.031 0.000 0.866 23 A CB 1.244 20.261 19.000 0.029 0.000 1.329 23 A HN 1.266 nan 8.150 nan 0.000 0.477 24 V N -0.652 119.275 119.914 0.022 0.000 3.159 24 V HA 0.873 4.993 4.120 -0.000 0.000 0.308 24 V C -1.250 174.853 176.094 0.015 0.000 1.190 24 V CA 0.338 62.648 62.300 0.017 0.000 1.037 24 V CB 2.691 34.521 31.823 0.011 0.000 1.060 24 V HN 1.571 nan 8.190 nan 0.000 0.437 25 T N 3.608 118.167 114.554 0.009 0.000 3.842 25 T HA 0.568 4.918 4.350 -0.000 0.000 0.336 25 T C -0.808 173.892 174.700 0.001 0.000 0.900 25 T CA -0.673 61.431 62.100 0.008 0.000 1.022 25 T CB 0.879 69.754 68.868 0.011 0.000 1.068 25 T HN 1.087 nan 8.240 nan 0.000 0.464 26 M N 0.527 120.124 119.600 -0.004 0.000 3.163 26 M HA 0.789 5.269 4.480 -0.000 0.000 0.287 26 M C -3.249 173.044 176.300 -0.011 0.000 1.323 26 M CA -2.271 53.023 55.300 -0.010 0.000 0.760 26 M CB 0.438 33.028 32.600 -0.017 0.000 1.770 26 M HN 0.251 nan 8.290 nan 0.000 0.431 27 P HA 0.353 nan 4.420 nan 0.000 0.278 27 P C -0.995 176.293 177.300 -0.020 0.000 1.258 27 P CA -0.210 62.882 63.100 -0.013 0.000 0.811 27 P CB 1.082 32.773 31.700 -0.014 0.000 1.063 28 S N 0.258 115.950 115.700 -0.014 0.000 2.498 28 S HA 0.446 4.916 4.470 -0.000 0.000 0.324 28 S C -0.096 174.494 174.600 -0.016 0.000 1.071 28 S CA -0.338 57.852 58.200 -0.017 0.000 1.113 28 S CB 0.256 63.456 63.200 -0.000 0.000 0.976 28 S HN 0.544 nan 8.310 nan 0.000 0.462 29 S N 2.176 117.860 115.700 -0.027 0.000 2.568 29 S HA 0.374 4.844 4.470 -0.000 0.000 0.293 29 S C 0.967 175.552 174.600 -0.025 0.000 1.089 29 S CA -0.844 57.343 58.200 -0.022 0.000 0.945 29 S CB 0.742 63.927 63.200 -0.024 0.000 1.077 29 S HN 0.518 nan 8.310 nan 0.000 0.485 30 K N 1.935 122.326 120.400 -0.015 0.000 2.228 30 K HA -0.127 4.193 4.320 -0.000 0.000 0.205 30 K C 1.473 178.060 176.600 -0.021 0.000 1.045 30 K CA 0.998 57.278 56.287 -0.011 0.000 0.931 30 K CB -0.553 31.945 32.500 -0.003 0.000 0.727 30 K HN 0.479 nan 8.250 nan 0.000 0.458 31 L N 1.690 122.896 121.223 -0.029 0.000 2.062 31 L HA -0.068 4.271 4.340 -0.000 0.000 0.202 31 L C 2.059 178.891 176.870 -0.064 0.000 1.079 31 L CA 1.630 56.446 54.840 -0.039 0.000 0.755 31 L CB -0.587 41.450 42.059 -0.036 0.000 0.913 31 L HN 0.014 nan 8.230 nan 0.000 0.445 32 K N -0.916 119.441 120.400 -0.073 0.000 2.077 32 K HA -0.237 4.083 4.320 -0.000 0.000 0.213 32 K C 1.890 178.398 176.600 -0.154 0.000 1.051 32 K CA 1.930 58.153 56.287 -0.106 0.000 0.929 32 K CB -0.877 31.565 32.500 -0.096 0.000 0.715 32 K HN 0.227 nan 8.250 nan 0.000 0.451 33 V N 1.521 121.358 119.914 -0.128 0.000 2.223 33 V HA -0.242 3.878 4.120 -0.000 0.000 0.244 33 V C 2.209 178.212 176.094 -0.153 0.000 1.045 33 V CA 2.124 64.329 62.300 -0.158 0.000 1.000 33 V CB -0.743 31.052 31.823 -0.046 0.000 0.635 33 V HN 0.446 nan 8.190 nan 0.000 0.445 34 A N -1.114 121.667 122.820 -0.066 0.000 2.263 34 A HA 0.067 4.387 4.320 -0.000 0.000 0.205 34 A C 1.868 179.419 177.584 -0.055 0.000 1.226 34 A CA 0.959 52.978 52.037 -0.029 0.000 0.810 34 A CB -0.631 18.366 19.000 -0.006 0.000 0.784 34 A HN 0.624 nan 8.150 nan 0.000 0.486 35 I N -1.751 118.751 120.570 -0.113 0.000 3.172 35 I HA 0.017 4.187 4.170 -0.000 0.000 0.278 35 I C 2.671 178.684 176.117 -0.174 0.000 1.174 35 I CA 0.747 61.974 61.300 -0.122 0.000 1.445 35 I CB -0.230 37.693 38.000 -0.128 0.000 1.175 35 I HN 0.233 nan 8.210 nan 0.000 0.447 36 A N 1.141 123.758 122.820 -0.339 0.000 1.972 36 A HA -0.265 4.054 4.320 -0.000 0.000 0.219 36 A C 2.012 179.444 177.584 -0.255 0.000 1.169 36 A CA 2.234 53.911 52.037 -0.600 0.000 0.635 36 A CB -1.162 16.947 19.000 -1.486 0.000 0.810 36 A HN 0.543 nan 8.150 nan 0.000 0.446 37 N N -0.137 118.544 118.700 -0.031 0.000 2.104 37 N HA -0.137 4.603 4.740 -0.000 0.000 0.190 37 N C 0.725 176.338 175.510 0.171 0.000 1.024 37 N CA 1.570 54.780 53.050 0.266 0.000 0.853 37 N CB -0.089 38.505 38.487 0.178 0.000 1.008 37 N HN 0.247 nan 8.380 nan 0.000 0.424 38 V N 1.079 121.035 119.914 0.069 0.000 3.478 38 V HA 0.082 4.202 4.120 -0.000 0.000 0.323 38 V C 0.970 177.105 176.094 0.070 0.000 1.241 38 V CA 0.482 62.818 62.300 0.059 0.000 1.274 38 V CB -0.426 31.404 31.823 0.012 0.000 1.115 38 V HN 0.343 nan 8.190 nan 0.000 0.424 39 L N -0.834 120.464 121.223 0.124 0.000 2.885 39 L HA 0.255 4.595 4.340 -0.000 0.000 0.251 39 L C 2.095 179.111 176.870 0.243 0.000 1.071 39 L CA 0.265 55.204 54.840 0.165 0.000 0.956 39 L CB 0.061 42.154 42.059 0.056 0.000 1.483 39 L HN 0.196 nan 8.230 nan 0.000 0.525 40 K N 1.009 121.592 120.400 0.306 0.000 2.243 40 K HA -0.135 4.185 4.320 -0.000 0.000 0.201 40 K C 1.625 178.308 176.600 0.139 0.000 1.051 40 K CA 1.169 57.591 56.287 0.224 0.000 0.970 40 K CB 0.432 33.046 32.500 0.190 0.000 0.755 40 K HN 0.025 nan 8.250 nan 0.000 0.465 41 E N 0.928 121.221 120.200 0.155 0.000 2.494 41 E HA -0.057 4.292 4.350 -0.000 0.000 0.193 41 E C 0.400 177.066 176.600 0.110 0.000 1.074 41 E CA 0.627 57.089 56.400 0.105 0.000 0.867 41 E CB 0.340 30.098 29.700 0.097 0.000 0.924 41 E HN 0.210 nan 8.360 nan 0.000 0.502 42 E N -0.997 119.298 120.200 0.157 0.000 2.715 42 E HA 0.196 4.546 4.350 -0.000 0.000 0.224 42 E C 0.723 177.411 176.600 0.146 0.000 0.962 42 E CA 0.324 56.847 56.400 0.206 0.000 1.145 42 E CB 0.682 30.604 29.700 0.371 0.000 1.083 42 E HN 0.272 nan 8.360 nan 0.000 0.506 43 G N 1.401 110.255 108.800 0.090 0.000 2.187 43 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.261 43 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.261 43 G C 0.726 175.585 174.900 -0.068 0.000 1.000 43 G CA 0.730 45.825 45.100 -0.008 0.000 0.718 43 G HN 0.323 nan 8.290 nan 0.000 0.519 44 F N 0.196 120.151 119.950 0.008 0.000 2.558 44 F HA 0.357 4.884 4.527 -0.000 0.000 0.298 44 F C 1.828 177.625 175.800 -0.004 0.000 1.119 44 F CA 1.220 59.220 58.000 -0.001 0.000 1.451 44 F CB 0.180 39.181 39.000 0.001 0.000 1.091 44 F HN 0.504 nan 8.300 nan 0.000 0.563 45 I N -4.288 116.381 120.570 0.165 0.000 3.239 45 I HA 0.366 4.536 4.170 -0.000 0.000 0.314 45 I C 0.770 176.922 176.117 0.058 0.000 1.126 45 I CA -0.811 60.550 61.300 0.103 0.000 0.973 45 I CB 1.663 39.754 38.000 0.151 0.000 1.252 45 I HN -0.301 nan 8.210 nan 0.000 0.463 46 E N 1.250 121.468 120.200 0.030 0.000 1.999 46 E HA -0.014 4.336 4.350 -0.000 0.000 0.198 46 E C -0.609 176.008 176.600 0.028 0.000 0.960 46 E CA 1.208 57.617 56.400 0.014 0.000 0.870 46 E CB 0.032 29.727 29.700 -0.007 0.000 0.827 46 E HN 0.780 nan 8.360 nan 0.000 0.511 47 D N -1.515 118.904 120.400 0.030 0.000 2.661 47 D HA 0.338 4.977 4.640 -0.000 0.000 0.228 47 D C -1.494 174.842 176.300 0.060 0.000 1.183 47 D CA -0.675 53.311 54.000 -0.022 0.000 0.844 47 D CB 1.132 41.889 40.800 -0.071 0.000 1.555 47 D HN 0.066 nan 8.370 nan 0.000 0.453 48 F N 0.461 120.412 119.950 0.001 0.000 2.588 48 F HA 0.891 5.418 4.527 -0.000 0.000 0.314 48 F C -0.495 175.305 175.800 0.001 0.000 1.069 48 F CA -0.788 57.212 58.000 0.000 0.000 0.931 48 F CB 1.795 40.795 39.000 0.001 0.000 1.260 48 F HN 0.412 nan 8.300 nan 0.000 0.465 49 K N 0.726 121.288 120.400 0.270 0.000 2.160 49 K HA 0.775 5.095 4.320 -0.000 0.000 0.251 49 K C -2.037 174.652 176.600 0.149 0.000 0.760 49 K CA -0.089 56.298 56.287 0.168 0.000 0.613 49 K CB 1.637 34.159 32.500 0.037 0.000 1.455 49 K HN 1.055 nan 8.250 nan 0.000 0.378 50 V N -0.278 119.687 119.914 0.085 0.000 3.087 50 V HA 0.639 4.759 4.120 -0.000 0.000 0.306 50 V C -1.595 174.522 176.094 0.038 0.000 1.187 50 V CA -0.362 61.975 62.300 0.062 0.000 0.999 50 V CB 1.893 33.752 31.823 0.060 0.000 1.049 50 V HN 0.710 nan 8.190 nan 0.000 0.431 51 E N 2.823 123.041 120.200 0.030 0.000 2.227 51 E HA 0.666 5.015 4.350 -0.000 0.000 0.268 51 E C 0.139 176.750 176.600 0.018 0.000 0.990 51 E CA 0.272 56.685 56.400 0.021 0.000 0.856 51 E CB 1.791 31.503 29.700 0.018 0.000 1.159 51 E HN 2.090 nan 8.360 nan 0.000 0.401 52 G N 2.410 111.219 108.800 0.014 0.000 2.856 52 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.674 52 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.674 52 G C 0.061 174.968 174.900 0.012 0.000 1.519 52 G CA 0.169 45.276 45.100 0.012 0.000 0.940 52 G HN 0.773 nan 8.290 nan 0.000 0.564 53 D N -1.354 119.052 120.400 0.010 0.000 2.433 53 D HA 0.133 4.773 4.640 -0.000 0.000 0.211 53 D C 1.457 177.762 176.300 0.008 0.000 1.114 53 D CA 1.416 55.422 54.000 0.010 0.000 0.837 53 D CB 0.336 41.141 40.800 0.008 0.000 0.984 53 D HN 0.703 nan 8.370 nan 0.000 0.505 54 T N -0.527 114.032 114.554 0.007 0.000 3.480 54 T HA 0.117 4.467 4.350 -0.000 0.000 0.229 54 T C 0.211 174.914 174.700 0.005 0.000 0.944 54 T CA 0.291 62.395 62.100 0.006 0.000 1.388 54 T CB 0.096 68.967 68.868 0.005 0.000 1.180 54 T HN -0.207 nan 8.240 nan 0.000 0.414 55 K N 3.507 123.910 120.400 0.006 0.000 2.385 55 K HA 0.363 4.683 4.320 -0.000 0.000 0.229 55 K C -2.573 174.031 176.600 0.006 0.000 1.089 55 K CA -1.985 54.304 56.287 0.005 0.000 1.060 55 K CB 0.950 33.452 32.500 0.004 0.000 1.698 55 K HN 0.502 nan 8.250 nan 0.000 0.469 56 P HA -0.009 nan 4.420 nan 0.000 0.262 56 P C -0.286 177.019 177.300 0.009 0.000 1.199 56 P CA 0.323 63.430 63.100 0.011 0.000 0.763 56 P CB 0.820 32.527 31.700 0.012 0.000 0.790 57 E N 3.023 123.230 120.200 0.012 0.000 2.235 57 E HA 0.542 4.892 4.350 -0.000 0.000 0.265 57 E C -1.352 175.259 176.600 0.019 0.000 0.940 57 E CA -1.034 55.373 56.400 0.011 0.000 0.819 57 E CB 1.489 31.196 29.700 0.010 0.000 1.206 57 E HN 0.365 nan 8.360 nan 0.000 0.409 58 L N 2.518 123.750 121.223 0.014 0.000 2.341 58 L HA 0.455 4.795 4.340 -0.000 0.000 0.278 58 L C -1.013 175.877 176.870 0.033 0.000 1.005 58 L CA -0.544 54.313 54.840 0.027 0.000 0.818 58 L CB 1.620 43.677 42.059 -0.005 0.000 1.259 58 L HN 0.679 nan 8.230 nan 0.000 0.418 59 E N 4.601 124.838 120.200 0.063 0.000 2.179 59 E HA 0.598 4.948 4.350 -0.000 0.000 0.275 59 E C -1.602 175.053 176.600 0.092 0.000 0.945 59 E CA -0.656 55.780 56.400 0.060 0.000 0.792 59 E CB 2.220 31.952 29.700 0.053 0.000 1.125 59 E HN 0.278 nan 8.360 nan 0.000 0.397 60 L N 2.050 123.312 121.223 0.065 0.000 2.528 60 L HA 0.289 4.629 4.340 -0.000 0.000 0.267 60 L C -0.552 176.341 176.870 0.039 0.000 0.961 60 L CA -0.667 54.221 54.840 0.079 0.000 0.866 60 L CB 1.780 43.870 42.059 0.052 0.000 1.248 60 L HN 0.407 nan 8.230 nan 0.000 0.404 61 T N 2.447 117.020 114.554 0.031 0.000 2.845 61 T HA 0.608 4.958 4.350 -0.000 0.000 0.288 61 T C -0.007 174.648 174.700 -0.075 0.000 0.980 61 T CA -0.461 61.629 62.100 -0.017 0.000 1.071 61 T CB 1.087 69.947 68.868 -0.014 0.000 0.941 61 T HN 0.158 nan 8.240 nan 0.000 0.487 62 L N 3.466 124.590 121.223 -0.165 0.000 2.328 62 L HA 0.330 4.670 4.340 -0.000 0.000 0.280 62 L C 0.713 177.162 176.870 -0.701 0.000 1.111 62 L CA -0.154 54.500 54.840 -0.310 0.000 0.909 62 L CB -0.131 41.775 42.059 -0.255 0.000 1.277 62 L HN 0.587 nan 8.230 nan 0.000 0.433 63 K N 3.130 123.285 120.400 -0.410 0.000 2.380 63 K HA 0.242 4.562 4.320 -0.000 0.000 0.267 63 K C -1.375 174.988 176.600 -0.396 0.000 0.990 63 K CA 0.012 56.078 56.287 -0.369 0.000 0.946 63 K CB 0.500 32.940 32.500 -0.100 0.000 0.937 63 K HN 0.391 nan 8.250 nan 0.000 0.491 64 Y N 2.067 122.417 120.300 0.082 0.000 2.399 64 Y HA 0.233 4.783 4.550 -0.000 0.000 0.327 64 Y C -0.042 175.947 175.900 0.147 0.000 1.111 64 Y CA -1.731 56.431 58.100 0.103 0.000 1.047 64 Y CB -0.368 38.138 38.460 0.076 0.000 1.259 64 Y HN 0.537 nan 8.280 nan 0.000 0.434 65 F N 2.020 122.060 119.950 0.151 0.000 1.982 65 F HA -0.150 4.377 4.527 -0.000 0.000 0.299 65 F C 2.010 177.847 175.800 0.062 0.000 1.290 65 F CA 1.907 59.951 58.000 0.074 0.000 1.182 65 F CB -0.192 38.827 39.000 0.033 0.000 0.951 65 F HN 0.748 nan 8.300 nan 0.000 0.513 66 Q N -0.564 119.243 119.800 0.011 0.000 1.376 66 Q HA -0.009 4.331 4.340 -0.000 0.000 0.623 66 Q C 1.993 177.959 176.000 -0.056 0.000 0.932 66 Q CA 1.354 57.088 55.803 -0.115 0.000 0.900 66 Q CB -1.089 27.623 28.738 -0.043 0.000 0.934 66 Q HN 0.667 nan 8.270 nan 0.000 0.343 67 G N -0.334 108.443 108.800 -0.038 0.000 2.768 67 G HA2 0.011 3.970 3.960 -0.000 0.000 0.201 67 G HA3 0.011 3.970 3.960 -0.000 0.000 0.201 67 G C 0.338 175.184 174.900 -0.091 0.000 1.089 67 G CA -0.189 44.855 45.100 -0.093 0.000 0.787 67 G HN 0.008 nan 8.290 nan 0.000 0.547 68 K N 1.390 121.792 120.400 0.003 0.000 2.230 68 K HA 0.585 4.905 4.320 -0.000 0.000 0.253 68 K C 0.809 177.490 176.600 0.135 0.000 1.008 68 K CA 0.102 56.416 56.287 0.045 0.000 0.910 68 K CB 0.680 33.219 32.500 0.065 0.000 0.994 68 K HN 0.183 nan 8.250 nan 0.000 0.495 69 A N 1.657 124.585 122.820 0.180 0.000 2.307 69 A HA 0.055 4.374 4.320 -0.000 0.000 0.271 69 A C 1.219 178.951 177.584 0.247 0.000 1.188 69 A CA 0.139 52.366 52.037 0.317 0.000 0.810 69 A CB -0.076 19.073 19.000 0.248 0.000 1.123 69 A HN 0.513 nan 8.150 nan 0.000 0.509 70 V N -0.844 119.189 119.914 0.198 0.000 2.649 70 V HA 0.001 4.121 4.120 -0.000 0.000 0.248 70 V C 0.278 176.441 176.094 0.115 0.000 1.054 70 V CA 1.210 63.574 62.300 0.107 0.000 1.073 70 V CB 0.314 32.163 31.823 0.045 0.000 0.699 70 V HN 0.476 nan 8.190 nan 0.000 0.463 71 V N 0.532 120.543 119.914 0.162 0.000 2.409 71 V HA 0.417 4.537 4.120 -0.000 0.000 0.291 71 V C 0.569 176.742 176.094 0.130 0.000 1.020 71 V CA -0.514 61.899 62.300 0.188 0.000 0.848 71 V CB 1.630 33.580 31.823 0.212 0.000 0.990 71 V HN 0.264 nan 8.190 nan 0.000 0.430 72 E N 1.708 121.976 120.200 0.113 0.000 2.415 72 E HA 0.223 4.573 4.350 -0.000 0.000 0.197 72 E C 0.261 176.903 176.600 0.071 0.000 1.007 72 E CA 0.272 56.722 56.400 0.084 0.000 0.890 72 E CB 1.045 30.787 29.700 0.071 0.000 0.891 72 E HN 0.623 nan 8.360 nan 0.000 0.496 73 S N -0.074 115.672 115.700 0.077 0.000 2.579 73 S HA 0.677 5.147 4.470 -0.000 0.000 0.272 73 S C -0.916 173.715 174.600 0.052 0.000 1.141 73 S CA -0.661 57.575 58.200 0.060 0.000 0.843 73 S CB 2.445 65.681 63.200 0.061 0.000 1.122 73 S HN 0.208 nan 8.310 nan 0.000 0.468 74 I N 1.954 122.542 120.570 0.031 0.000 2.764 74 I HA 0.173 4.343 4.170 -0.000 0.000 0.282 74 I C -1.763 174.342 176.117 -0.019 0.000 1.643 74 I CA -0.205 61.097 61.300 0.003 0.000 1.128 74 I CB 0.747 38.737 38.000 -0.016 0.000 1.572 74 I HN 0.645 nan 8.210 nan 0.000 0.423 75 Q N 6.031 125.805 119.800 -0.043 0.000 3.375 75 Q HA 0.662 5.002 4.340 -0.000 0.000 0.295 75 Q C -0.913 175.011 176.000 -0.127 0.000 0.996 75 Q CA -0.973 54.782 55.803 -0.081 0.000 0.801 75 Q CB 1.756 30.437 28.738 -0.095 0.000 2.066 75 Q HN 0.571 nan 8.270 nan 0.000 0.424 76 R N 0.108 120.510 120.500 -0.162 0.000 2.651 76 R HA 0.545 4.885 4.340 -0.000 0.000 0.278 76 R C -0.338 175.822 176.300 -0.233 0.000 1.010 76 R CA -0.113 55.878 56.100 -0.181 0.000 0.896 76 R CB 1.979 32.204 30.300 -0.124 0.000 1.211 76 R HN 0.464 nan 8.270 nan 0.000 0.456 77 V N 0.505 120.270 119.914 -0.249 0.000 3.945 77 V HA 0.155 4.275 4.120 -0.000 0.000 0.196 77 V C 0.688 176.674 176.094 -0.180 0.000 1.110 77 V CA 0.173 62.322 62.300 -0.252 0.000 1.411 77 V CB -0.263 31.380 31.823 -0.301 0.000 1.707 77 V HN 0.793 nan 8.190 nan 0.000 0.477 78 S N 3.851 119.440 115.700 -0.185 0.000 2.870 78 S HA 0.014 4.483 4.470 -0.000 0.000 0.334 78 S C 0.412 174.930 174.600 -0.136 0.000 1.115 78 S CA -0.196 57.892 58.200 -0.186 0.000 1.570 78 S CB -0.994 62.065 63.200 -0.236 0.000 1.405 78 S HN 0.508 nan 8.310 nan 0.000 0.605 79 R N 3.866 124.301 120.500 -0.108 0.000 2.782 79 R HA 0.652 4.992 4.340 -0.000 0.000 0.258 79 R C -2.932 173.337 176.300 -0.053 0.000 1.055 79 R CA -2.414 53.640 56.100 -0.077 0.000 1.065 79 R CB -0.244 30.014 30.300 -0.070 0.000 1.172 79 R HN 0.253 nan 8.270 nan 0.000 0.510 80 P HA -0.063 nan 4.420 nan 0.000 0.269 80 P C 0.735 178.027 177.300 -0.013 0.000 1.217 80 P CA 1.148 64.238 63.100 -0.017 0.000 0.783 80 P CB 0.379 32.069 31.700 -0.016 0.000 0.898 81 G N 1.334 110.134 108.800 0.001 0.000 5.059 81 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.336 81 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.336 81 G C 0.069 174.974 174.900 0.008 0.000 1.364 81 G CA 0.255 45.357 45.100 0.004 0.000 1.020 81 G HN 0.622 nan 8.290 nan 0.000 0.807 82 L N 2.717 123.936 121.223 -0.006 0.000 2.505 82 L HA 0.537 4.877 4.340 -0.000 0.000 0.275 82 L C 0.917 177.773 176.870 -0.022 0.000 1.264 82 L CA 0.071 54.904 54.840 -0.011 0.000 1.148 82 L CB -0.749 41.294 42.059 -0.026 0.000 1.377 82 L HN 0.446 nan 8.230 nan 0.000 0.442 83 R N 2.715 123.223 120.500 0.013 0.000 2.308 83 R HA 0.481 4.821 4.340 -0.000 0.000 0.305 83 R C -0.658 175.615 176.300 -0.044 0.000 1.053 83 R CA -0.282 55.815 56.100 -0.005 0.000 0.957 83 R CB 0.695 31.096 30.300 0.169 0.000 1.022 83 R HN 0.363 nan 8.270 nan 0.000 0.461 84 I N 4.447 124.854 120.570 -0.271 0.000 2.412 84 I HA 0.340 4.510 4.170 -0.000 0.000 0.296 84 I C -1.047 174.747 176.117 -0.539 0.000 0.987 84 I CA -0.315 60.841 61.300 -0.240 0.000 1.180 84 I CB 1.238 39.134 38.000 -0.173 0.000 1.340 84 I HN 0.500 nan 8.210 nan 0.000 0.455 85 Y N 5.257 125.556 120.300 -0.002 0.000 2.401 85 Y HA 0.569 5.119 4.550 -0.000 0.000 0.330 85 Y C -0.420 175.483 175.900 0.006 0.000 1.071 85 Y CA -1.010 57.091 58.100 0.001 0.000 1.049 85 Y CB 1.782 40.241 38.460 -0.001 0.000 1.239 85 Y HN 0.260 nan 8.280 nan 0.000 0.437 86 K N 3.004 123.482 120.400 0.130 0.000 2.464 86 K HA 0.546 4.866 4.320 -0.000 0.000 0.253 86 K C -0.342 176.300 176.600 0.070 0.000 0.933 86 K CA -1.024 55.313 56.287 0.082 0.000 0.801 86 K CB 3.027 35.559 32.500 0.054 0.000 1.271 86 K HN 0.719 nan 8.250 nan 0.000 0.430 87 R N 0.827 121.358 120.500 0.053 0.000 3.160 87 R HA 0.009 4.349 4.340 -0.000 0.000 0.266 87 R C 1.206 177.525 176.300 0.032 0.000 1.167 87 R CA 0.270 56.394 56.100 0.040 0.000 1.124 87 R CB 0.167 30.485 30.300 0.029 0.000 1.034 87 R HN 0.530 nan 8.270 nan 0.000 0.536 88 K N 0.105 120.520 120.400 0.024 0.000 2.522 88 K HA -0.010 4.310 4.320 -0.000 0.000 0.194 88 K C -0.313 176.295 176.600 0.014 0.000 1.026 88 K CA 1.108 57.406 56.287 0.019 0.000 1.119 88 K CB 0.157 32.666 32.500 0.015 0.000 0.856 88 K HN 0.523 nan 8.250 nan 0.000 0.513 89 D N 0.532 120.941 120.400 0.015 0.000 2.559 89 D HA -0.148 4.492 4.640 -0.000 0.000 0.296 89 D C 1.117 177.424 176.300 0.012 0.000 1.118 89 D CA 0.013 54.019 54.000 0.011 0.000 0.967 89 D CB -0.557 40.249 40.800 0.010 0.000 1.607 89 D HN 0.392 nan 8.370 nan 0.000 0.493 90 E N 1.326 121.537 120.200 0.017 0.000 2.505 90 E HA 0.066 4.416 4.350 -0.000 0.000 0.197 90 E C 0.698 177.310 176.600 0.021 0.000 1.111 90 E CA -0.063 56.348 56.400 0.019 0.000 0.887 90 E CB -0.178 29.537 29.700 0.025 0.000 0.913 90 E HN 0.298 nan 8.360 nan 0.000 0.517 91 L N 1.181 122.414 121.223 0.017 0.000 2.416 91 L HA 0.197 4.537 4.340 -0.000 0.000 0.212 91 L C -1.812 175.061 176.870 0.004 0.000 1.200 91 L CA -1.708 53.142 54.840 0.017 0.000 0.841 91 L CB -0.182 41.886 42.059 0.014 0.000 1.299 91 L HN 0.096 nan 8.230 nan 0.000 0.538 92 P HA 0.250 nan 4.420 nan 0.000 0.293 92 P C -1.866 175.369 177.300 -0.110 0.000 1.291 92 P CA -0.721 62.347 63.100 -0.053 0.000 0.867 92 P CB 1.090 32.764 31.700 -0.043 0.000 1.074 93 K N 2.065 122.378 120.400 -0.146 0.000 2.478 93 K HA 0.334 4.654 4.320 -0.000 0.000 0.236 93 K C -0.588 175.881 176.600 -0.219 0.000 1.021 93 K CA -0.734 55.467 56.287 -0.143 0.000 1.010 93 K CB 0.103 32.552 32.500 -0.084 0.000 1.331 93 K HN 0.144 nan 8.250 nan 0.000 0.470 94 V N 2.773 122.531 119.914 -0.259 0.000 2.715 94 V HA 0.066 4.185 4.120 -0.000 0.000 0.299 94 V C 1.504 177.516 176.094 -0.138 0.000 1.054 94 V CA -0.603 61.529 62.300 -0.280 0.000 1.077 94 V CB 0.190 31.873 31.823 -0.233 0.000 0.972 94 V HN 0.890 nan 8.190 nan 0.000 0.484 95 M N 2.837 122.376 119.600 -0.103 0.000 2.049 95 M HA -0.382 4.098 4.480 -0.000 0.000 0.191 95 M C 1.337 177.612 176.300 -0.042 0.000 0.288 95 M CA 1.078 56.349 55.300 -0.049 0.000 0.361 95 M CB -1.271 31.316 32.600 -0.021 0.000 0.969 95 M HN 1.454 nan 8.290 nan 0.000 0.949 96 A N -2.515 120.274 122.820 -0.052 0.000 4.320 96 A HA -0.276 4.044 4.320 -0.000 0.000 0.253 96 A C 1.554 179.115 177.584 -0.039 0.000 0.699 96 A CA 2.218 54.231 52.037 -0.040 0.000 1.188 96 A CB -1.928 17.056 19.000 -0.026 0.000 1.126 96 A HN 1.598 nan 8.150 nan 0.000 0.699 97 G N -3.794 104.983 108.800 -0.038 0.000 4.226 97 G HA2 0.334 4.294 3.960 -0.000 0.000 0.220 97 G HA3 0.334 4.294 3.960 -0.000 0.000 0.220 97 G C 0.469 175.359 174.900 -0.017 0.000 0.817 97 G CA 0.695 45.778 45.100 -0.030 0.000 0.879 97 G HN 0.732 nan 8.290 nan 0.000 0.669 98 L N 1.830 123.044 121.223 -0.014 0.000 2.209 98 L HA 0.367 4.707 4.340 -0.000 0.000 0.207 98 L C 2.073 178.963 176.870 0.034 0.000 1.094 98 L CA 1.650 56.490 54.840 -0.001 0.000 0.790 98 L CB -1.124 40.931 42.059 -0.007 0.000 0.932 98 L HN 0.265 nan 8.230 nan 0.000 0.447 99 G N -0.627 108.190 108.800 0.027 0.000 2.508 99 G HA2 0.524 4.483 3.960 -0.000 0.000 0.278 99 G HA3 0.524 4.483 3.960 -0.000 0.000 0.278 99 G C -0.211 174.722 174.900 0.056 0.000 1.389 99 G CA 0.035 45.174 45.100 0.065 0.000 1.050 99 G HN 0.216 nan 8.290 nan 0.000 0.522 100 I N -4.406 116.184 120.570 0.033 0.000 3.467 100 I HA 0.920 5.090 4.170 -0.000 0.000 0.314 100 I C -0.615 175.484 176.117 -0.030 0.000 1.177 100 I CA -1.520 59.780 61.300 0.001 0.000 0.943 100 I CB 2.085 40.099 38.000 0.023 0.000 1.338 100 I HN 0.962 nan 8.210 nan 0.000 0.482 101 A N 1.214 124.024 122.820 -0.016 0.000 2.599 101 A HA 0.727 5.047 4.320 -0.000 0.000 0.294 101 A C -1.665 175.924 177.584 0.009 0.000 1.055 101 A CA -0.559 51.500 52.037 0.037 0.000 0.683 101 A CB 1.448 20.486 19.000 0.062 0.000 1.278 101 A HN 0.771 nan 8.150 nan 0.000 0.412 102 V N 0.473 120.393 119.914 0.009 0.000 2.735 102 V HA 0.775 4.895 4.120 -0.000 0.000 0.310 102 V C -0.095 175.993 176.094 -0.010 0.000 1.061 102 V CA -0.356 61.936 62.300 -0.013 0.000 0.913 102 V CB 1.676 33.475 31.823 -0.040 0.000 1.005 102 V HN 1.695 nan 8.190 nan 0.000 0.428 103 V N 0.294 120.203 119.914 -0.008 0.000 2.554 103 V HA 0.426 4.546 4.120 -0.000 0.000 0.258 103 V C 0.289 176.382 176.094 -0.001 0.000 0.919 103 V CA -0.182 62.112 62.300 -0.009 0.000 0.910 103 V CB 0.675 32.501 31.823 0.006 0.000 1.100 103 V HN 0.998 nan 8.190 nan 0.000 0.491 104 S N 3.541 119.236 115.700 -0.008 0.000 3.631 104 S HA 0.101 4.571 4.470 -0.000 0.000 0.431 104 S C 0.688 175.304 174.600 0.027 0.000 1.132 104 S CA 1.196 59.399 58.200 0.005 0.000 1.188 104 S CB -0.616 62.583 63.200 -0.001 0.000 0.805 104 S HN 1.709 nan 8.310 nan 0.000 0.526 105 T N 1.568 116.140 114.554 0.029 0.000 2.841 105 T HA 0.503 4.853 4.350 -0.000 0.000 0.276 105 T C 0.508 175.228 174.700 0.033 0.000 1.003 105 T CA -0.316 61.809 62.100 0.040 0.000 0.995 105 T CB 1.214 70.103 68.868 0.036 0.000 1.260 105 T HN 0.552 nan 8.240 nan 0.000 0.581 106 S N 0.207 115.926 115.700 0.031 0.000 3.544 106 S HA 0.244 4.714 4.470 -0.000 0.000 0.227 106 S C 0.426 175.037 174.600 0.018 0.000 1.387 106 S CA -0.266 57.948 58.200 0.023 0.000 1.182 106 S CB -1.403 61.808 63.200 0.019 0.000 1.243 106 S HN 0.762 nan 8.310 nan 0.000 0.467 107 K N 0.020 120.431 120.400 0.018 0.000 2.434 107 K HA 0.280 4.600 4.320 -0.000 0.000 0.170 107 K C 0.057 176.667 176.600 0.016 0.000 1.738 107 K CA 0.609 56.905 56.287 0.015 0.000 1.027 107 K CB 0.445 32.954 32.500 0.014 0.000 1.595 107 K HN 0.502 nan 8.250 nan 0.000 0.546 108 G N -0.582 108.227 108.800 0.016 0.000 2.336 108 G HA2 0.200 4.160 3.960 -0.000 0.000 0.300 108 G HA3 0.200 4.160 3.960 -0.000 0.000 0.300 108 G C -1.738 173.170 174.900 0.013 0.000 1.375 108 G CA -0.473 44.636 45.100 0.016 0.000 0.885 108 G HN 0.020 nan 8.290 nan 0.000 0.599 109 V N 2.153 122.073 119.914 0.010 0.000 2.276 109 V HA 0.344 4.464 4.120 -0.000 0.000 0.249 109 V C 1.001 177.098 176.094 0.005 0.000 1.160 109 V CA 0.259 62.561 62.300 0.003 0.000 1.042 109 V CB -0.487 31.332 31.823 -0.007 0.000 1.224 109 V HN 0.625 nan 8.190 nan 0.000 0.496 110 M N 2.173 121.777 119.600 0.007 0.000 2.297 110 M HA 0.553 5.033 4.480 -0.000 0.000 0.211 110 M C 0.526 176.831 176.300 0.007 0.000 0.897 110 M CA -0.176 55.130 55.300 0.011 0.000 1.820 110 M CB 0.794 33.402 32.600 0.013 0.000 1.104 110 M HN 0.513 nan 8.290 nan 0.000 0.886 111 T N -1.169 113.392 114.554 0.010 0.000 2.886 111 T HA 0.154 4.504 4.350 -0.000 0.000 0.330 111 T C -0.360 174.345 174.700 0.009 0.000 1.488 111 T CA -0.495 61.610 62.100 0.009 0.000 1.054 111 T CB 0.978 69.855 68.868 0.015 0.000 1.348 111 T HN 0.772 nan 8.240 nan 0.000 0.489 112 D N 3.016 123.419 120.400 0.005 0.000 2.120 112 D HA -0.216 4.424 4.640 -0.000 0.000 0.191 112 D C 1.739 178.039 176.300 0.001 0.000 0.994 112 D CA 1.375 55.376 54.000 0.000 0.000 0.838 112 D CB -0.558 40.234 40.800 -0.013 0.000 0.976 112 D HN 0.647 nan 8.370 nan 0.000 0.447 113 R N 1.583 122.082 120.500 -0.000 0.000 2.226 113 R HA -0.154 4.186 4.340 -0.000 0.000 0.246 113 R C 1.831 178.135 176.300 0.006 0.000 1.161 113 R CA 1.582 57.682 56.100 0.001 0.000 0.997 113 R CB -0.405 29.897 30.300 0.004 0.000 0.870 113 R HN 0.364 nan 8.270 nan 0.000 0.465 114 A N 0.474 123.299 122.820 0.009 0.000 1.862 114 A HA 0.223 4.543 4.320 -0.000 0.000 0.211 114 A C 2.263 179.853 177.584 0.010 0.000 1.220 114 A CA 0.794 52.838 52.037 0.011 0.000 0.616 114 A CB -0.697 18.311 19.000 0.014 0.000 0.878 114 A HN 0.401 nan 8.150 nan 0.000 0.453 115 A N -0.721 122.105 122.820 0.011 0.000 2.225 115 A HA -0.088 4.232 4.320 -0.000 0.000 0.215 115 A C 2.067 179.658 177.584 0.011 0.000 1.164 115 A CA 1.432 53.477 52.037 0.012 0.000 0.710 115 A CB -0.470 18.539 19.000 0.014 0.000 0.780 115 A HN 0.481 nan 8.150 nan 0.000 0.473 116 R N -1.237 119.268 120.500 0.008 0.000 2.280 116 R HA 0.067 4.407 4.340 -0.000 0.000 0.195 116 R C 2.021 178.324 176.300 0.006 0.000 0.935 116 R CA 0.799 56.904 56.100 0.007 0.000 1.033 116 R CB -0.030 30.272 30.300 0.003 0.000 0.964 116 R HN 0.718 nan 8.270 nan 0.000 0.489 117 Q N -1.098 118.706 119.800 0.007 0.000 2.402 117 Q HA 0.093 4.433 4.340 -0.000 0.000 0.206 117 Q C 1.096 177.100 176.000 0.007 0.000 0.919 117 Q CA 0.726 56.533 55.803 0.006 0.000 0.923 117 Q CB 0.518 29.260 28.738 0.006 0.000 1.048 117 Q HN 0.298 nan 8.270 nan 0.000 0.515 118 A N -0.312 122.513 122.820 0.008 0.000 2.252 118 A HA 0.429 4.749 4.320 -0.000 0.000 0.213 118 A C 0.920 178.510 177.584 0.009 0.000 1.188 118 A CA 0.553 52.595 52.037 0.009 0.000 0.863 118 A CB 0.271 19.277 19.000 0.010 0.000 0.893 118 A HN 0.399 nan 8.150 nan 0.000 0.495 119 G N 0.007 108.812 108.800 0.009 0.000 2.799 119 G HA2 0.215 4.175 3.960 -0.000 0.000 0.271 119 G HA3 0.215 4.175 3.960 -0.000 0.000 0.271 119 G C -0.627 174.280 174.900 0.012 0.000 1.067 119 G CA 0.195 45.300 45.100 0.010 0.000 1.251 119 G HN 1.585 nan 8.290 nan 0.000 0.560 120 L N -1.823 119.409 121.223 0.015 0.000 2.999 120 L HA 1.045 5.385 4.340 -0.000 0.000 0.274 120 L C 0.220 177.105 176.870 0.025 0.000 1.044 120 L CA -0.699 54.153 54.840 0.020 0.000 0.943 120 L CB 0.549 42.620 42.059 0.020 0.000 1.522 120 L HN 1.331 nan 8.230 nan 0.000 0.400 121 G N -2.091 106.730 108.800 0.035 0.000 2.563 121 G HA2 0.826 4.786 3.960 -0.000 0.000 0.302 121 G HA3 0.826 4.786 3.960 -0.000 0.000 0.302 121 G C -0.897 174.043 174.900 0.066 0.000 1.301 121 G CA -0.176 44.952 45.100 0.047 0.000 0.965 121 G HN 1.072 nan 8.290 nan 0.000 0.480 122 G N -0.711 108.132 108.800 0.072 0.000 3.003 122 G HA2 0.534 4.494 3.960 -0.000 0.000 0.243 122 G HA3 0.534 4.494 3.960 -0.000 0.000 0.243 122 G C -1.043 173.904 174.900 0.078 0.000 1.176 122 G CA -0.491 44.667 45.100 0.096 0.000 0.812 122 G HN 0.669 nan 8.290 nan 0.000 0.584 123 E N 0.639 120.848 120.200 0.016 0.000 2.001 123 E HA 0.322 4.672 4.350 -0.000 0.000 0.279 123 E C -0.147 176.367 176.600 -0.143 0.000 1.045 123 E CA -0.401 55.898 56.400 -0.169 0.000 0.833 123 E CB 0.107 29.714 29.700 -0.155 0.000 1.077 123 E HN 0.256 nan 8.360 nan 0.000 0.397 124 I N 6.977 127.455 120.570 -0.154 0.000 2.471 124 I HA -0.058 4.112 4.170 -0.000 0.000 0.294 124 I C 1.506 177.553 176.117 -0.117 0.000 1.123 124 I CA -0.042 61.208 61.300 -0.084 0.000 1.336 124 I CB 0.179 38.157 38.000 -0.035 0.000 1.430 124 I HN 0.752 nan 8.210 nan 0.000 0.533 125 I N 5.768 126.285 120.570 -0.090 0.000 2.072 125 I HA -0.197 3.973 4.170 -0.000 0.000 0.235 125 I C 1.077 177.109 176.117 -0.142 0.000 1.058 125 I CA 1.589 62.824 61.300 -0.109 0.000 1.320 125 I CB 0.173 38.122 38.000 -0.086 0.000 1.047 125 I HN 0.839 nan 8.210 nan 0.000 0.397 126 C N -3.639 115.593 119.300 -0.113 0.000 3.209 126 C HA 0.410 4.870 4.460 -0.000 0.000 0.353 126 C C -1.336 173.683 174.990 0.049 0.000 1.436 126 C CA -1.367 57.530 59.018 -0.202 0.000 1.186 126 C CB 0.635 28.272 27.740 -0.171 0.000 1.550 126 C HN 0.252 nan 8.230 nan 0.000 0.435 127 Y N 0.086 120.341 120.300 -0.076 0.000 2.528 127 Y HA 0.915 5.465 4.550 -0.000 0.000 0.335 127 Y C 0.457 176.302 175.900 -0.091 0.000 1.093 127 Y CA -1.311 56.746 58.100 -0.072 0.000 1.134 127 Y CB 1.365 39.799 38.460 -0.043 0.000 1.253 127 Y HN 0.815 nan 8.280 nan 0.000 0.478 128 V N -0.388 119.570 119.914 0.074 0.000 3.232 128 V HA 0.987 5.107 4.120 -0.000 0.000 0.303 128 V C -0.644 175.493 176.094 0.072 0.000 1.311 128 V CA -0.918 61.368 62.300 -0.023 0.000 1.061 128 V CB 1.896 33.537 31.823 -0.302 0.000 1.085 128 V HN 1.033 nan 8.190 nan 0.000 0.447 129 A N 0.000 122.923 122.820 0.172 0.000 2.254 129 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 129 A CA 0.000 52.183 52.037 0.243 0.000 0.836 129 A CB 0.000 19.072 19.000 0.119 0.000 0.831 129 A HN 0.000 nan 8.150 nan 0.000 0.486