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 2fuj_1_A DATA FIRST_RESID 5 DATA SEQUENCE KILARVPISV RWRDMDSMGH VNNAKYISYL EEARVRWMLG VEGVAMTDRI DATA SEQUENCE APVVAATNVN YKRPLVWPND ILVELFVERL GSSSVTIGHR ILDQKDEGVL DATA SEQUENCE YSDGNVVVVW IDTQTGKS 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 5 K HA 0.000 nan 4.320 nan 0.000 0.191 5 K C 0.000 176.664 176.600 0.106 0.000 0.988 5 K CA 0.000 56.331 56.287 0.074 0.000 0.838 5 K CB 0.000 32.514 32.500 0.024 0.000 1.064 6 I N 4.130 124.735 120.570 0.058 0.000 2.618 6 I HA -0.019 4.150 4.170 -0.001 0.000 0.284 6 I C 1.447 177.568 176.117 0.006 0.000 1.146 6 I CA 0.811 62.142 61.300 0.052 0.000 1.425 6 I CB 0.297 38.304 38.000 0.012 0.000 1.383 6 I HN 0.383 nan 8.210 nan 0.000 0.562 7 L N 4.757 125.921 121.223 -0.098 0.000 2.362 7 L HA 0.381 4.721 4.340 -0.001 0.000 0.204 7 L C 0.737 177.405 176.870 -0.336 0.000 1.060 7 L CA 0.432 55.093 54.840 -0.298 0.000 0.827 7 L CB 0.163 41.765 42.059 -0.762 0.000 1.027 7 L HN 0.808 nan 8.230 nan 0.000 0.474 8 A N -0.080 122.571 122.820 -0.281 0.000 2.597 8 A HA 0.667 4.986 4.320 -0.001 0.000 0.292 8 A C -1.230 176.322 177.584 -0.053 0.000 1.057 8 A CA -0.620 51.334 52.037 -0.137 0.000 0.674 8 A CB 1.130 20.013 19.000 -0.196 0.000 1.278 8 A HN 0.105 nan 8.150 nan 0.000 0.416 9 R N 1.012 121.515 120.500 0.004 0.000 2.487 9 R HA 0.492 4.832 4.340 -0.001 0.000 0.288 9 R C -1.474 174.842 176.300 0.026 0.000 1.394 9 R CA -0.441 55.669 56.100 0.015 0.000 1.155 9 R CB 1.743 32.051 30.300 0.015 0.000 1.156 9 R HN 0.398 nan 8.270 nan 0.000 0.553 10 V N 4.540 124.469 119.914 0.025 0.000 2.350 10 V HA 0.314 4.434 4.120 -0.001 0.000 0.276 10 V C -1.798 174.300 176.094 0.007 0.000 1.028 10 V CA -2.048 60.271 62.300 0.031 0.000 0.860 10 V CB 1.388 33.240 31.823 0.050 0.000 0.990 10 V HN 0.524 nan 8.190 nan 0.000 0.453 11 P HA 0.431 nan 4.420 nan 0.000 0.281 11 P C -0.853 176.426 177.300 -0.035 0.000 1.252 11 P CA -0.062 63.026 63.100 -0.021 0.000 0.778 11 P CB 1.335 33.028 31.700 -0.012 0.000 0.895 12 I N 1.646 122.166 120.570 -0.084 0.000 2.498 12 I HA 0.185 4.354 4.170 -0.001 0.000 0.290 12 I C 0.272 176.304 176.117 -0.140 0.000 1.032 12 I CA -0.696 60.540 61.300 -0.107 0.000 1.073 12 I CB 2.119 40.011 38.000 -0.181 0.000 1.251 12 I HN 0.172 nan 8.210 nan 0.000 0.426 13 S N 4.330 119.989 115.700 -0.069 0.000 2.523 13 S HA 0.365 4.834 4.470 -0.001 0.000 0.275 13 S C -0.003 174.581 174.600 -0.027 0.000 1.281 13 S CA -0.576 57.597 58.200 -0.044 0.000 1.050 13 S CB 1.387 64.596 63.200 0.016 0.000 0.937 13 S HN 0.287 nan 8.310 nan 0.000 0.492 14 V N 4.303 124.201 119.914 -0.025 0.000 2.686 14 V HA 0.365 4.484 4.120 -0.001 0.000 0.295 14 V C 0.511 176.791 176.094 0.311 0.000 1.057 14 V CA -0.410 61.945 62.300 0.092 0.000 1.012 14 V CB 1.093 32.945 31.823 0.048 0.000 1.006 14 V HN 0.748 nan 8.190 nan 0.000 0.477 15 R N 1.602 122.312 120.500 0.350 0.000 2.732 15 R HA 0.209 4.548 4.340 -0.001 0.000 0.278 15 R C 0.255 176.717 176.300 0.270 0.000 0.976 15 R CA -0.620 55.697 56.100 0.361 0.000 0.963 15 R CB 1.517 31.947 30.300 0.217 0.000 1.150 15 R HN 0.847 nan 8.270 nan 0.000 0.478 16 W N 2.496 123.644 121.300 -0.253 0.000 2.338 16 W HA -0.191 4.469 4.660 -0.001 0.000 0.304 16 W C 2.021 178.379 176.519 -0.270 0.000 1.212 16 W CA 1.449 58.377 57.345 -0.695 0.000 1.264 16 W CB 0.102 28.956 29.460 -1.010 0.000 1.142 16 W HN 0.474 nan 8.180 nan 0.000 0.512 17 R N 1.090 121.591 120.500 0.002 0.000 2.293 17 R HA -0.133 4.206 4.340 -0.001 0.000 0.219 17 R C 1.359 177.580 176.300 -0.131 0.000 1.091 17 R CA 1.940 57.994 56.100 -0.077 0.000 1.004 17 R CB -1.065 29.270 30.300 0.059 0.000 0.865 17 R HN 0.084 nan 8.270 nan 0.000 0.469 18 D N -0.137 120.220 120.400 -0.071 0.000 2.219 18 D HA -0.084 4.556 4.640 -0.001 0.000 0.205 18 D C 0.467 176.717 176.300 -0.083 0.000 0.970 18 D CA 0.947 54.932 54.000 -0.024 0.000 0.851 18 D CB -0.039 40.832 40.800 0.118 0.000 0.943 18 D HN 0.328 nan 8.370 nan 0.000 0.488 19 M N 1.019 120.495 119.600 -0.207 0.000 2.228 19 M HA 0.141 4.620 4.480 -0.001 0.000 0.326 19 M C 0.254 176.405 176.300 -0.247 0.000 1.122 19 M CA -0.443 54.721 55.300 -0.225 0.000 1.161 19 M CB 0.942 33.326 32.600 -0.359 0.000 1.437 19 M HN -0.139 nan 8.290 nan 0.000 0.465 20 D N -0.462 119.839 120.400 -0.166 0.000 2.569 20 D HA 0.260 4.899 4.640 -0.001 0.000 0.266 20 D C 0.687 176.898 176.300 -0.148 0.000 1.164 20 D CA -0.669 53.245 54.000 -0.144 0.000 1.071 20 D CB 0.250 40.997 40.800 -0.088 0.000 1.183 20 D HN 0.585 nan 8.370 nan 0.000 0.613 21 S N -1.104 114.532 115.700 -0.107 0.000 2.493 21 S HA -0.170 4.299 4.470 -0.001 0.000 0.243 21 S C 1.519 176.081 174.600 -0.064 0.000 0.991 21 S CA 0.671 58.819 58.200 -0.086 0.000 0.957 21 S CB -0.697 62.469 63.200 -0.057 0.000 0.756 21 S HN 0.510 nan 8.310 nan 0.000 0.521 22 M N 0.727 120.304 119.600 -0.040 0.000 2.561 22 M HA 0.249 4.728 4.480 -0.001 0.000 0.238 22 M C 1.557 177.836 176.300 -0.035 0.000 1.131 22 M CA 0.546 55.856 55.300 0.017 0.000 1.046 22 M CB -0.121 32.530 32.600 0.084 0.000 1.532 22 M HN 0.584 nan 8.290 nan 0.000 0.497 23 G N 1.101 109.806 108.800 -0.159 0.000 2.143 23 G HA2 -0.228 3.731 3.960 -0.001 0.000 0.249 23 G HA3 -0.228 3.731 3.960 -0.001 0.000 0.249 23 G C -0.368 174.203 174.900 -0.549 0.000 0.981 23 G CA 0.092 44.983 45.100 -0.349 0.000 0.665 23 G HN 0.600 nan 8.290 nan 0.000 0.528 24 H N -2.006 117.038 119.070 -0.044 0.000 2.928 24 H HA 0.584 5.139 4.556 -0.001 0.000 0.371 24 H C 0.091 175.415 175.328 -0.007 0.000 1.186 24 H CA -0.781 55.265 56.048 -0.002 0.000 1.134 24 H CB 1.634 31.409 29.762 0.022 0.000 1.824 24 H HN 0.192 nan 8.280 nan 0.000 0.554 25 V N 2.222 122.247 119.914 0.185 0.000 2.617 25 V HA -0.125 3.994 4.120 -0.001 0.000 0.304 25 V C 0.901 177.099 176.094 0.172 0.000 1.040 25 V CA 0.170 62.572 62.300 0.170 0.000 1.149 25 V CB -0.051 31.923 31.823 0.252 0.000 0.914 25 V HN 0.729 nan 8.190 nan 0.000 0.487 26 N N 4.834 123.569 118.700 0.058 0.000 2.454 26 N HA -0.010 4.729 4.740 -0.001 0.000 0.254 26 N C 1.085 176.575 175.510 -0.034 0.000 1.228 26 N CA -0.311 52.723 53.050 -0.026 0.000 0.900 26 N CB 0.540 38.992 38.487 -0.060 0.000 1.089 26 N HN 0.647 nan 8.380 nan 0.000 0.449 27 N N 3.106 121.652 118.700 -0.257 0.000 2.094 27 N HA -0.207 4.533 4.740 -0.001 0.000 0.191 27 N C 1.420 176.892 175.510 -0.064 0.000 1.023 27 N CA 1.624 54.398 53.050 -0.459 0.000 0.857 27 N CB -0.646 37.411 38.487 -0.716 0.000 1.013 27 N HN 0.682 nan 8.380 nan 0.000 0.426 28 A N 0.899 123.684 122.820 -0.059 0.000 2.024 28 A HA -0.128 4.192 4.320 -0.001 0.000 0.220 28 A C 2.188 179.753 177.584 -0.032 0.000 1.164 28 A CA 1.410 53.435 52.037 -0.019 0.000 0.643 28 A CB -0.304 18.669 19.000 -0.046 0.000 0.806 28 A HN 0.097 nan 8.150 nan 0.000 0.451 29 K N -1.059 119.304 120.400 -0.062 0.000 2.283 29 K HA -0.019 4.301 4.320 -0.001 0.000 0.202 29 K C 1.397 177.686 176.600 -0.518 0.000 1.048 29 K CA 1.068 57.176 56.287 -0.298 0.000 0.948 29 K CB -0.572 31.718 32.500 -0.350 0.000 0.742 29 K HN 0.712 nan 8.250 nan 0.000 0.458 30 Y N -0.253 119.852 120.300 -0.324 0.000 2.181 30 Y HA -0.164 4.386 4.550 -0.001 0.000 0.288 30 Y C 1.892 177.719 175.900 -0.123 0.000 1.146 30 Y CA 0.957 58.981 58.100 -0.127 0.000 1.164 30 Y CB -0.113 38.452 38.460 0.175 0.000 0.982 30 Y HN -0.038 nan 8.280 nan 0.000 0.515 31 I N -0.879 119.731 120.570 0.067 0.000 2.361 31 I HA -0.323 3.847 4.170 -0.001 0.000 0.251 31 I C 2.219 178.310 176.117 -0.044 0.000 1.133 31 I CA 1.195 62.494 61.300 -0.002 0.000 1.413 31 I CB -0.308 37.695 38.000 0.006 0.000 1.073 31 I HN 0.111 nan 8.210 nan 0.000 0.424 32 S N -0.366 115.271 115.700 -0.105 0.000 2.387 32 S HA -0.132 4.337 4.470 -0.001 0.000 0.226 32 S C 1.865 176.462 174.600 -0.004 0.000 1.026 32 S CA 0.952 59.097 58.200 -0.091 0.000 0.972 32 S CB -0.251 62.859 63.200 -0.150 0.000 0.814 32 S HN 0.335 nan 8.310 nan 0.000 0.477 33 Y N 1.891 122.174 120.300 -0.029 0.000 2.242 33 Y HA 0.057 4.607 4.550 -0.001 0.000 0.291 33 Y C 2.043 177.906 175.900 -0.062 0.000 1.137 33 Y CA -0.025 58.039 58.100 -0.059 0.000 1.181 33 Y CB -0.969 37.418 38.460 -0.121 0.000 0.989 33 Y HN 0.184 nan 8.280 nan 0.000 0.527 34 L N -0.273 120.988 121.223 0.065 0.000 2.093 34 L HA -0.184 4.155 4.340 -0.001 0.000 0.208 34 L C 2.467 179.339 176.870 0.004 0.000 1.085 34 L CA 1.610 56.429 54.840 -0.035 0.000 0.755 34 L CB -0.483 41.477 42.059 -0.167 0.000 0.904 34 L HN 0.240 nan 8.230 nan 0.000 0.435 35 E N 0.576 120.786 120.200 0.016 0.000 2.031 35 E HA -0.292 4.058 4.350 -0.001 0.000 0.193 35 E C 2.052 178.686 176.600 0.056 0.000 0.994 35 E CA 1.419 57.835 56.400 0.026 0.000 0.800 35 E CB 0.110 29.817 29.700 0.012 0.000 0.752 35 E HN 0.298 nan 8.360 nan 0.000 0.447 36 E N 0.572 120.815 120.200 0.072 0.000 2.085 36 E HA -0.191 4.159 4.350 -0.001 0.000 0.194 36 E C 1.752 178.408 176.600 0.094 0.000 0.994 36 E CA 1.657 58.107 56.400 0.083 0.000 0.801 36 E CB -0.420 29.341 29.700 0.102 0.000 0.743 36 E HN 0.370 nan 8.360 nan 0.000 0.453 37 A N 0.722 123.595 122.820 0.088 0.000 1.908 37 A HA -0.213 4.107 4.320 -0.001 0.000 0.218 37 A C 2.214 179.893 177.584 0.159 0.000 1.181 37 A CA 1.769 53.862 52.037 0.094 0.000 0.627 37 A CB -0.495 18.533 19.000 0.047 0.000 0.818 37 A HN 0.207 nan 8.150 nan 0.000 0.445 38 R N -0.460 120.131 120.500 0.151 0.000 2.081 38 R HA -0.127 4.212 4.340 -0.001 0.000 0.235 38 R C 2.181 178.667 176.300 0.309 0.000 1.131 38 R CA 1.825 58.086 56.100 0.269 0.000 0.960 38 R CB -0.749 29.660 30.300 0.182 0.000 0.856 38 R HN 0.627 nan 8.270 nan 0.000 0.436 39 V N -1.132 118.883 119.914 0.169 0.000 2.591 39 V HA -0.034 4.086 4.120 -0.001 0.000 0.249 39 V C 2.045 178.203 176.094 0.107 0.000 1.053 39 V CA 1.119 63.485 62.300 0.109 0.000 1.068 39 V CB -0.401 31.459 31.823 0.060 0.000 0.689 39 V HN 0.106 nan 8.190 nan 0.000 0.462 40 R N -0.719 119.862 120.500 0.135 0.000 2.148 40 R HA -0.102 4.238 4.340 -0.001 0.000 0.227 40 R C 1.866 178.270 176.300 0.173 0.000 1.103 40 R CA 1.678 57.851 56.100 0.121 0.000 0.983 40 R CB -0.729 29.639 30.300 0.113 0.000 0.874 40 R HN 0.820 nan 8.270 nan 0.000 0.451 41 W N 1.439 122.758 121.300 0.032 0.000 2.407 41 W HA -0.078 4.582 4.660 -0.001 0.000 0.305 41 W C 1.695 178.239 176.519 0.042 0.000 1.196 41 W CA 1.047 58.414 57.345 0.038 0.000 1.311 41 W CB -0.405 29.081 29.460 0.043 0.000 1.135 41 W HN -0.107 nan 8.180 nan 0.000 0.514 42 M N 0.626 120.092 119.600 -0.223 0.000 2.549 42 M HA -0.117 4.362 4.480 -0.001 0.000 0.260 42 M C 1.911 178.087 176.300 -0.207 0.000 1.076 42 M CA 0.713 55.762 55.300 -0.420 0.000 1.090 42 M CB -0.451 32.005 32.600 -0.242 0.000 1.418 42 M HN 0.057 nan 8.290 nan 0.000 0.486 43 L N 0.130 121.299 121.223 -0.089 0.000 2.249 43 L HA 0.104 4.444 4.340 -0.001 0.000 0.207 43 L C 2.004 178.851 176.870 -0.039 0.000 1.090 43 L CA 1.260 56.075 54.840 -0.042 0.000 0.802 43 L CB -1.304 40.757 42.059 0.004 0.000 0.947 43 L HN 0.290 nan 8.230 nan 0.000 0.453 44 G N 0.393 109.175 108.800 -0.030 0.000 2.771 44 G HA2 -0.242 3.717 3.960 -0.001 0.000 0.214 44 G HA3 -0.242 3.717 3.960 -0.001 0.000 0.214 44 G C 1.496 176.378 174.900 -0.029 0.000 1.331 44 G CA 2.011 47.109 45.100 -0.004 0.000 0.812 44 G HN 0.234 nan 8.290 nan 0.000 0.628 45 V N 0.240 120.119 119.914 -0.059 0.000 2.412 45 V HA -0.294 3.825 4.120 -0.001 0.000 0.222 45 V C 0.911 176.986 176.094 -0.032 0.000 0.952 45 V CA 2.677 64.944 62.300 -0.055 0.000 1.098 45 V CB -0.918 30.844 31.823 -0.102 0.000 0.856 45 V HN 0.711 nan 8.190 nan 0.000 0.519 46 E N -2.345 117.832 120.200 -0.039 0.000 2.354 46 E HA 0.487 4.837 4.350 -0.001 0.000 0.283 46 E C -0.129 176.458 176.600 -0.022 0.000 0.938 46 E CA 0.165 56.551 56.400 -0.023 0.000 0.777 46 E CB 1.896 31.585 29.700 -0.019 0.000 1.222 46 E HN 1.100 nan 8.360 nan 0.000 0.423 47 G N 0.472 109.263 108.800 -0.014 0.000 2.697 47 G HA2 -0.210 3.749 3.960 -0.001 0.000 0.240 47 G HA3 -0.210 3.749 3.960 -0.001 0.000 0.240 47 G C -0.180 174.713 174.900 -0.012 0.000 1.346 47 G CA -0.482 44.612 45.100 -0.011 0.000 0.887 47 G HN 1.052 nan 8.290 nan 0.000 0.569 48 V N -1.816 118.093 119.914 -0.009 0.000 2.614 48 V HA 0.741 4.860 4.120 -0.001 0.000 0.291 48 V C 0.800 176.888 176.094 -0.010 0.000 1.049 48 V CA 0.368 62.663 62.300 -0.007 0.000 1.038 48 V CB 0.955 32.776 31.823 -0.003 0.000 0.980 48 V HN 2.457 nan 8.190 nan 0.000 0.481 49 A N 7.243 130.056 122.820 -0.010 0.000 2.287 49 A HA 0.928 5.248 4.320 -0.001 0.000 0.317 49 A C -0.378 177.202 177.584 -0.006 0.000 1.220 49 A CA -0.666 51.363 52.037 -0.013 0.000 0.835 49 A CB 0.833 19.820 19.000 -0.022 0.000 1.180 49 A HN 0.978 nan 8.150 nan 0.000 0.500 50 M N 2.142 121.740 119.600 -0.003 0.000 2.361 50 M HA 0.304 4.783 4.480 -0.001 0.000 0.274 50 M C -1.050 175.254 176.300 0.007 0.000 1.035 50 M CA -0.086 55.214 55.300 0.000 0.000 0.907 50 M CB 1.567 34.167 32.600 0.000 0.000 1.971 50 M HN 0.991 nan 8.290 nan 0.000 0.494 51 T N -0.832 113.729 114.554 0.012 0.000 2.840 51 T HA 0.871 5.221 4.350 -0.001 0.000 0.317 51 T C -1.508 173.209 174.700 0.028 0.000 1.401 51 T CA -0.870 61.245 62.100 0.026 0.000 1.028 51 T CB 2.957 71.854 68.868 0.048 0.000 1.317 51 T HN 0.652 nan 8.240 nan 0.000 0.495 52 D N -0.179 120.244 120.400 0.037 0.000 2.523 52 D HA 0.722 5.362 4.640 -0.001 0.000 0.236 52 D C 0.410 176.743 176.300 0.056 0.000 1.094 52 D CA -0.657 53.365 54.000 0.036 0.000 0.942 52 D CB 2.547 43.360 40.800 0.022 0.000 1.447 52 D HN 1.051 nan 8.370 nan 0.000 0.479 53 R N -1.111 119.421 120.500 0.054 0.000 4.119 53 R HA -0.184 4.155 4.340 -0.001 0.000 0.167 53 R C -0.320 176.045 176.300 0.108 0.000 0.247 53 R CA 0.404 56.543 56.100 0.065 0.000 0.700 53 R CB -1.435 28.899 30.300 0.057 0.000 1.019 53 R HN 0.626 nan 8.270 nan 0.000 0.549 54 I N 2.726 123.380 120.570 0.140 0.000 2.849 54 I HA 0.327 4.497 4.170 -0.001 0.000 0.288 54 I C -0.314 176.071 176.117 0.447 0.000 1.156 54 I CA 1.108 62.550 61.300 0.237 0.000 1.394 54 I CB -0.903 37.196 38.000 0.165 0.000 1.462 54 I HN 0.548 nan 8.210 nan 0.000 0.587 55 A N 9.851 132.862 122.820 0.319 0.000 2.430 55 A HA 0.937 5.256 4.320 -0.001 0.000 0.300 55 A C -2.791 174.466 177.584 -0.544 0.000 1.124 55 A CA -1.387 50.662 52.037 0.020 0.000 0.766 55 A CB 1.771 20.736 19.000 -0.059 0.000 1.328 55 A HN 0.607 nan 8.150 nan 0.000 0.424 56 P HA 0.475 nan 4.420 nan 0.000 0.288 56 P C -0.796 176.165 177.300 -0.564 0.000 1.267 56 P CA -0.168 62.135 63.100 -1.329 0.000 0.815 56 P CB 1.404 32.169 31.700 -1.557 0.000 0.989 57 V N 0.798 120.481 119.914 -0.385 0.000 2.841 57 V HA 0.414 4.534 4.120 -0.001 0.000 0.310 57 V C -0.385 175.623 176.094 -0.144 0.000 1.090 57 V CA -1.095 61.083 62.300 -0.204 0.000 0.930 57 V CB 1.800 33.543 31.823 -0.134 0.000 1.014 57 V HN 0.188 nan 8.190 nan 0.000 0.425 58 V N 4.166 124.020 119.914 -0.099 0.000 2.470 58 V HA 0.480 4.599 4.120 -0.001 0.000 0.276 58 V C 1.429 177.498 176.094 -0.042 0.000 1.040 58 V CA 0.878 63.141 62.300 -0.061 0.000 1.008 58 V CB 0.672 32.467 31.823 -0.046 0.000 0.990 58 V HN 1.279 nan 8.190 nan 0.000 0.477 59 A N 4.412 127.216 122.820 -0.028 0.000 2.044 59 A HA 0.726 5.045 4.320 -0.001 0.000 0.213 59 A C 0.969 178.548 177.584 -0.009 0.000 1.169 59 A CA 0.870 52.898 52.037 -0.015 0.000 0.724 59 A CB 0.191 19.188 19.000 -0.005 0.000 0.840 59 A HN 1.239 nan 8.150 nan 0.000 0.463 60 A N -1.060 121.755 122.820 -0.008 0.000 2.594 60 A HA 0.583 4.903 4.320 -0.001 0.000 0.296 60 A C -0.546 177.037 177.584 -0.001 0.000 1.061 60 A CA 0.156 52.191 52.037 -0.003 0.000 0.689 60 A CB 0.423 19.423 19.000 0.001 0.000 1.280 60 A HN 0.702 nan 8.150 nan 0.000 0.406 61 T N -0.513 114.043 114.554 0.003 0.000 2.840 61 T HA 0.665 5.015 4.350 -0.001 0.000 0.287 61 T C -0.853 173.858 174.700 0.018 0.000 0.991 61 T CA -0.632 61.474 62.100 0.009 0.000 0.964 61 T CB 0.693 69.564 68.868 0.005 0.000 0.954 61 T HN 0.529 nan 8.240 nan 0.000 0.438 62 N N 1.951 120.668 118.700 0.030 0.000 2.626 62 N HA 0.528 5.268 4.740 -0.001 0.000 0.249 62 N C -1.201 174.330 175.510 0.035 0.000 1.021 62 N CA -0.701 52.361 53.050 0.019 0.000 0.886 62 N CB 1.805 40.295 38.487 0.006 0.000 1.149 62 N HN 0.468 nan 8.380 nan 0.000 0.517 63 V N 2.020 121.919 119.914 -0.025 0.000 2.384 63 V HA 0.394 4.513 4.120 -0.001 0.000 0.287 63 V C -0.446 175.398 176.094 -0.417 0.000 1.020 63 V CA -0.956 61.262 62.300 -0.136 0.000 0.850 63 V CB 1.237 32.939 31.823 -0.201 0.000 0.987 63 V HN 0.605 nan 8.190 nan 0.000 0.436 64 N N 3.391 121.888 118.700 -0.338 0.000 2.421 64 N HA 0.432 5.172 4.740 -0.001 0.000 0.285 64 N C -1.228 174.028 175.510 -0.424 0.000 1.027 64 N CA -0.356 52.506 53.050 -0.313 0.000 0.918 64 N CB 1.672 40.089 38.487 -0.117 0.000 1.152 64 N HN 0.548 nan 8.380 nan 0.000 0.485 65 Y N 1.386 121.683 120.300 -0.005 0.000 2.434 65 Y HA 0.224 4.774 4.550 -0.001 0.000 0.341 65 Y C 1.273 177.192 175.900 0.031 0.000 0.965 65 Y CA -0.584 57.501 58.100 -0.024 0.000 1.205 65 Y CB 1.169 39.526 38.460 -0.171 0.000 1.121 65 Y HN 0.333 nan 8.280 nan 0.000 0.507 66 K N 2.361 122.873 120.400 0.186 0.000 2.128 66 K HA 0.147 4.467 4.320 -0.001 0.000 0.202 66 K C 0.066 176.747 176.600 0.136 0.000 1.050 66 K CA 0.784 57.149 56.287 0.131 0.000 0.966 66 K CB 0.349 32.909 32.500 0.101 0.000 0.759 66 K HN 0.698 nan 8.250 nan 0.000 0.454 67 R N -0.258 120.372 120.500 0.217 0.000 2.680 67 R HA 0.377 4.717 4.340 -0.001 0.000 0.269 67 R C -2.957 173.542 176.300 0.332 0.000 1.026 67 R CA -1.776 54.446 56.100 0.203 0.000 0.889 67 R CB 0.947 31.336 30.300 0.148 0.000 1.241 67 R HN -0.207 nan 8.270 nan 0.000 0.463 68 P HA 0.056 nan 4.420 nan 0.000 0.268 68 P C -0.962 176.546 177.300 0.346 0.000 1.205 68 P CA -0.428 62.793 63.100 0.201 0.000 0.771 68 P CB 0.912 32.577 31.700 -0.059 0.000 0.858 69 L N 5.133 126.484 121.223 0.213 0.000 2.322 69 L HA 0.540 4.880 4.340 -0.001 0.000 0.281 69 L C -0.649 176.263 176.870 0.069 0.000 1.014 69 L CA -0.776 53.992 54.840 -0.120 0.000 0.815 69 L CB 1.671 43.436 42.059 -0.490 0.000 1.247 69 L HN 0.308 nan 8.230 nan 0.000 0.421 70 V N 1.867 121.818 119.914 0.063 0.000 2.789 70 V HA 0.567 4.686 4.120 -0.001 0.000 0.311 70 V C -0.691 175.485 176.094 0.138 0.000 1.073 70 V CA -0.957 61.410 62.300 0.112 0.000 0.921 70 V CB 1.143 33.036 31.823 0.118 0.000 1.009 70 V HN 1.015 nan 8.190 nan 0.000 0.426 71 W N 5.972 127.265 121.300 -0.013 0.000 2.158 71 W HA 0.574 5.233 4.660 -0.001 0.000 0.339 71 W C -1.522 175.035 176.519 0.062 0.000 1.294 71 W CA -1.187 56.177 57.345 0.032 0.000 1.231 71 W CB 1.225 30.727 29.460 0.071 0.000 1.143 71 W HN 0.592 nan 8.180 nan 0.000 0.571 72 P HA 0.064 nan 4.420 nan 0.000 0.248 72 P C -0.894 176.109 177.300 -0.495 0.000 1.708 72 P CA 0.010 62.396 63.100 -1.190 0.000 1.062 72 P CB -0.088 30.579 31.700 -1.722 0.000 1.562 73 N N 2.102 120.666 118.700 -0.227 0.000 2.399 73 N HA 0.077 4.817 4.740 -0.001 0.000 0.259 73 N C 0.045 175.476 175.510 -0.131 0.000 1.160 73 N CA 0.303 53.278 53.050 -0.124 0.000 0.946 73 N CB 0.689 39.173 38.487 -0.005 0.000 1.156 73 N HN 0.183 nan 8.380 nan 0.000 0.489 74 D N 1.675 121.998 120.400 -0.128 0.000 2.357 74 D HA 0.218 4.857 4.640 -0.001 0.000 0.242 74 D C 1.057 177.295 176.300 -0.104 0.000 1.153 74 D CA -0.021 53.901 54.000 -0.131 0.000 0.918 74 D CB 1.384 42.121 40.800 -0.105 0.000 1.181 74 D HN 0.352 nan 8.370 nan 0.000 0.435 75 I N -1.740 118.732 120.570 -0.163 0.000 3.133 75 I HA 0.610 4.779 4.170 -0.001 0.000 0.311 75 I C -0.988 175.079 176.117 -0.083 0.000 1.072 75 I CA -1.119 60.114 61.300 -0.112 0.000 1.015 75 I CB 1.333 39.188 38.000 -0.242 0.000 1.233 75 I HN 0.150 nan 8.210 nan 0.000 0.473 76 L N 2.795 124.001 121.223 -0.028 0.000 2.372 76 L HA 0.549 4.888 4.340 -0.001 0.000 0.274 76 L C -1.185 175.688 176.870 0.006 0.000 0.988 76 L CA -0.409 54.423 54.840 -0.014 0.000 0.833 76 L CB 1.521 43.583 42.059 0.004 0.000 1.236 76 L HN 0.428 nan 8.230 nan 0.000 0.410 77 V N 4.711 124.624 119.914 -0.000 0.000 2.333 77 V HA 0.384 4.504 4.120 -0.001 0.000 0.274 77 V C 0.123 176.244 176.094 0.046 0.000 1.028 77 V CA -0.560 61.758 62.300 0.030 0.000 0.851 77 V CB 1.132 32.962 31.823 0.012 0.000 1.000 77 V HN 0.792 nan 8.190 nan 0.000 0.456 78 E N 5.536 125.789 120.200 0.089 0.000 2.146 78 E HA 0.556 4.905 4.350 -0.001 0.000 0.282 78 E C -1.305 175.396 176.600 0.168 0.000 0.989 78 E CA -0.515 55.948 56.400 0.105 0.000 0.799 78 E CB 1.001 30.766 29.700 0.107 0.000 1.088 78 E HN 0.626 nan 8.360 nan 0.000 0.397 79 L N 5.894 127.160 121.223 0.072 0.000 2.346 79 L HA 0.606 4.945 4.340 -0.001 0.000 0.276 79 L C -0.682 176.210 176.870 0.037 0.000 1.006 79 L CA -1.020 53.802 54.840 -0.031 0.000 0.817 79 L CB 0.795 42.705 42.059 -0.248 0.000 1.272 79 L HN 0.551 nan 8.230 nan 0.000 0.421 80 F N 0.278 120.146 119.950 -0.137 0.000 2.662 80 F HA 0.670 5.197 4.527 -0.001 0.000 0.312 80 F C -0.872 174.873 175.800 -0.092 0.000 1.113 80 F CA -1.374 56.553 58.000 -0.121 0.000 0.951 80 F CB 0.920 39.874 39.000 -0.077 0.000 1.344 80 F HN -0.050 nan 8.300 nan 0.000 0.462 81 V N 1.873 121.817 119.914 0.049 0.000 2.389 81 V HA 0.158 4.277 4.120 -0.001 0.000 0.264 81 V C 0.801 176.927 176.094 0.052 0.000 1.049 81 V CA 0.103 62.398 62.300 -0.009 0.000 0.932 81 V CB 0.684 32.533 31.823 0.042 0.000 1.011 81 V HN 1.031 nan 8.190 nan 0.000 0.475 82 E N 5.028 125.189 120.200 -0.065 0.000 2.102 82 E HA 0.122 4.471 4.350 -0.001 0.000 0.190 82 E C 0.521 177.136 176.600 0.024 0.000 0.971 82 E CA 0.410 56.815 56.400 0.008 0.000 0.821 82 E CB 0.499 30.147 29.700 -0.088 0.000 0.777 82 E HN 0.647 nan 8.360 nan 0.000 0.460 83 R N 0.275 120.777 120.500 0.003 0.000 2.651 83 R HA 0.447 4.786 4.340 -0.001 0.000 0.278 83 R C -1.433 174.884 176.300 0.027 0.000 1.010 83 R CA -0.594 55.517 56.100 0.018 0.000 0.896 83 R CB 2.032 32.340 30.300 0.013 0.000 1.211 83 R HN 0.039 nan 8.270 nan 0.000 0.456 84 L N 1.936 123.179 121.223 0.033 0.000 2.319 84 L HA 0.657 4.996 4.340 -0.001 0.000 0.281 84 L C -0.271 176.621 176.870 0.036 0.000 1.005 84 L CA -0.262 54.602 54.840 0.040 0.000 0.828 84 L CB 1.469 43.551 42.059 0.039 0.000 1.227 84 L HN 0.829 nan 8.230 nan 0.000 0.415 85 G N 1.054 109.881 108.800 0.044 0.000 2.705 85 G HA2 0.337 4.297 3.960 -0.001 0.000 0.299 85 G HA3 0.337 4.297 3.960 -0.001 0.000 0.299 85 G C 0.678 175.599 174.900 0.035 0.000 1.315 85 G CA 0.201 45.325 45.100 0.039 0.000 1.045 85 G HN 0.670 nan 8.290 nan 0.000 0.517 86 S N -1.301 114.418 115.700 0.031 0.000 2.395 86 S HA -0.086 4.384 4.470 -0.001 0.000 0.225 86 S C 1.967 176.584 174.600 0.029 0.000 1.027 86 S CA 1.670 59.883 58.200 0.021 0.000 0.965 86 S CB -0.214 62.996 63.200 0.017 0.000 0.812 86 S HN 0.922 nan 8.310 nan 0.000 0.482 87 S N 0.530 116.264 115.700 0.056 0.000 2.578 87 S HA 0.366 4.836 4.470 -0.001 0.000 0.228 87 S C 0.578 175.276 174.600 0.163 0.000 1.022 87 S CA -0.001 58.256 58.200 0.096 0.000 0.967 87 S CB 0.043 63.296 63.200 0.089 0.000 0.914 87 S HN 0.702 nan 8.310 nan 0.000 0.515 88 S N 0.292 116.069 115.700 0.129 0.000 2.634 88 S HA 0.856 5.325 4.470 -0.001 0.000 0.296 88 S C -1.043 173.638 174.600 0.135 0.000 1.104 88 S CA -0.753 57.537 58.200 0.150 0.000 0.920 88 S CB 1.955 65.211 63.200 0.093 0.000 1.111 88 S HN 0.226 nan 8.310 nan 0.000 0.493 89 V N 1.378 121.378 119.914 0.143 0.000 2.623 89 V HA 0.495 4.615 4.120 -0.001 0.000 0.304 89 V C -0.656 175.475 176.094 0.061 0.000 1.054 89 V CA -0.550 61.818 62.300 0.112 0.000 0.882 89 V CB 2.087 34.013 31.823 0.171 0.000 1.002 89 V HN 1.052 nan 8.190 nan 0.000 0.424 90 T N 6.170 120.735 114.554 0.018 0.000 2.781 90 T HA 0.554 4.904 4.350 -0.001 0.000 0.305 90 T C -0.206 174.439 174.700 -0.091 0.000 1.001 90 T CA -0.078 62.007 62.100 -0.025 0.000 0.950 90 T CB 0.226 69.079 68.868 -0.026 0.000 0.955 90 T HN 0.326 nan 8.240 nan 0.000 0.471 91 I N 3.578 124.080 120.570 -0.113 0.000 2.301 91 I HA 0.382 4.552 4.170 -0.001 0.000 0.292 91 I C 1.191 177.101 176.117 -0.345 0.000 1.046 91 I CA -0.009 61.154 61.300 -0.228 0.000 1.282 91 I CB 0.689 38.592 38.000 -0.162 0.000 1.409 91 I HN 0.623 nan 8.210 nan 0.000 0.484 92 G N 5.771 114.117 108.800 -0.757 0.000 2.507 92 G HA2 0.484 4.443 3.960 -0.001 0.000 0.271 92 G HA3 0.484 4.443 3.960 -0.001 0.000 0.271 92 G C -0.558 173.765 174.900 -0.962 0.000 1.189 92 G CA -0.210 44.267 45.100 -1.039 0.000 0.859 92 G HN 0.762 nan 8.290 nan 0.000 0.542 93 H N -0.900 117.957 119.070 -0.354 0.000 3.008 93 H HA 0.650 5.205 4.556 -0.001 0.000 0.354 93 H C -1.258 174.198 175.328 0.215 0.000 1.252 93 H CA -1.148 54.901 56.048 0.001 0.000 1.117 93 H CB 1.761 31.502 29.762 -0.036 0.000 1.857 93 H HN 0.468 nan 8.280 nan 0.000 0.547 94 R N 1.825 122.521 120.500 0.327 0.000 2.512 94 R HA 0.382 4.722 4.340 -0.001 0.000 0.291 94 R C -0.933 175.505 176.300 0.231 0.000 1.097 94 R CA -0.664 55.567 56.100 0.218 0.000 0.940 94 R CB 2.033 32.413 30.300 0.134 0.000 1.198 94 R HN 0.515 nan 8.270 nan 0.000 0.429 95 I N 5.550 126.278 120.570 0.263 0.000 2.297 95 I HA 0.286 4.456 4.170 -0.001 0.000 0.291 95 I C -0.145 176.098 176.117 0.210 0.000 1.033 95 I CA -0.364 61.060 61.300 0.207 0.000 1.253 95 I CB 0.745 38.869 38.000 0.207 0.000 1.396 95 I HN 0.311 nan 8.210 nan 0.000 0.476 96 L N 4.820 126.127 121.223 0.139 0.000 2.304 96 L HA 0.517 4.856 4.340 -0.001 0.000 0.268 96 L C 0.139 177.096 176.870 0.145 0.000 1.010 96 L CA -0.908 53.979 54.840 0.078 0.000 0.813 96 L CB 1.233 43.299 42.059 0.012 0.000 1.315 96 L HN 0.480 nan 8.230 nan 0.000 0.445 97 D N 0.429 120.864 120.400 0.059 0.000 2.308 97 D HA 0.048 4.688 4.640 -0.001 0.000 0.251 97 D C 0.445 176.777 176.300 0.054 0.000 1.127 97 D CA -0.028 54.071 54.000 0.165 0.000 0.876 97 D CB 1.590 42.431 40.800 0.069 0.000 1.176 97 D HN 0.570 nan 8.370 nan 0.000 0.446 98 Q N 2.424 122.249 119.800 0.041 0.000 2.135 98 Q HA -0.169 4.170 4.340 -0.001 0.000 0.204 98 Q C 1.515 177.513 176.000 -0.004 0.000 0.981 98 Q CA 1.351 57.156 55.803 0.003 0.000 0.856 98 Q CB 0.284 29.012 28.738 -0.016 0.000 0.902 98 Q HN 0.461 nan 8.270 nan 0.000 0.425 99 K N -0.240 120.160 120.400 -0.001 0.000 2.305 99 K HA -0.033 4.286 4.320 -0.001 0.000 0.199 99 K C 0.094 176.687 176.600 -0.012 0.000 1.047 99 K CA 0.514 56.795 56.287 -0.009 0.000 0.976 99 K CB 0.424 32.918 32.500 -0.010 0.000 0.765 99 K HN -0.018 nan 8.250 nan 0.000 0.474 100 D N 0.646 121.037 120.400 -0.016 0.000 2.328 100 D HA 0.064 4.703 4.640 -0.001 0.000 0.243 100 D C -0.300 175.971 176.300 -0.047 0.000 1.324 100 D CA -0.097 53.884 54.000 -0.031 0.000 0.966 100 D CB 0.782 41.561 40.800 -0.036 0.000 1.324 100 D HN -0.046 nan 8.370 nan 0.000 0.549 101 E N 1.168 121.345 120.200 -0.039 0.000 2.510 101 E HA -0.022 4.328 4.350 -0.001 0.000 0.202 101 E C 1.632 178.196 176.600 -0.061 0.000 1.072 101 E CA 0.443 56.817 56.400 -0.043 0.000 0.883 101 E CB 0.327 30.009 29.700 -0.030 0.000 0.818 101 E HN 0.516 nan 8.360 nan 0.000 0.548 102 G N 0.682 109.443 108.800 -0.066 0.000 2.813 102 G HA2 -0.019 3.941 3.960 -0.001 0.000 0.209 102 G HA3 -0.019 3.941 3.960 -0.001 0.000 0.209 102 G C 0.611 175.449 174.900 -0.103 0.000 1.150 102 G CA -0.180 44.878 45.100 -0.070 0.000 0.785 102 G HN 0.010 nan 8.290 nan 0.000 0.535 103 V N 1.658 121.483 119.914 -0.148 0.000 2.368 103 V HA 0.333 4.453 4.120 -0.001 0.000 0.266 103 V C -0.436 175.447 176.094 -0.351 0.000 1.045 103 V CA -0.679 61.464 62.300 -0.263 0.000 0.899 103 V CB 1.319 32.940 31.823 -0.338 0.000 1.006 103 V HN 0.173 nan 8.190 nan 0.000 0.470 104 L N 6.113 127.175 121.223 -0.267 0.000 2.262 104 L HA 0.427 4.767 4.340 -0.001 0.000 0.288 104 L C 0.179 176.970 176.870 -0.132 0.000 1.035 104 L CA 0.320 55.062 54.840 -0.163 0.000 0.820 104 L CB 0.814 42.838 42.059 -0.058 0.000 1.204 104 L HN 0.596 nan 8.230 nan 0.000 0.424 105 Y N 2.264 122.633 120.300 0.115 0.000 2.397 105 Y HA 0.244 4.794 4.550 -0.001 0.000 0.292 105 Y C 1.253 177.321 175.900 0.280 0.000 1.115 105 Y CA 0.630 58.850 58.100 0.200 0.000 1.208 105 Y CB 0.489 39.068 38.460 0.197 0.000 1.046 105 Y HN 0.691 nan 8.280 nan 0.000 0.552 106 S N -0.267 115.656 115.700 0.372 0.000 2.565 106 S HA 0.404 4.874 4.470 -0.001 0.000 0.274 106 S C -2.169 172.551 174.600 0.200 0.000 1.144 106 S CA -0.879 57.501 58.200 0.299 0.000 0.849 106 S CB 1.237 64.725 63.200 0.479 0.000 1.103 106 S HN 0.269 nan 8.310 nan 0.000 0.455 107 D N 0.910 121.324 120.400 0.023 0.000 2.732 107 D HA 0.927 5.567 4.640 -0.001 0.000 0.292 107 D C 0.634 176.636 176.300 -0.496 0.000 1.135 107 D CA 0.060 53.893 54.000 -0.280 0.000 1.071 107 D CB 0.705 41.426 40.800 -0.131 0.000 1.457 107 D HN 1.416 nan 8.370 nan 0.000 0.547 108 G N -0.810 107.597 108.800 -0.655 0.000 2.250 108 G HA2 0.278 4.238 3.960 -0.001 0.000 0.252 108 G HA3 0.278 4.238 3.960 -0.001 0.000 0.252 108 G C -1.708 172.976 174.900 -0.359 0.000 1.325 108 G CA -0.234 44.653 45.100 -0.354 0.000 1.091 108 G HN 1.254 nan 8.290 nan 0.000 0.476 109 N N -2.067 116.620 118.700 -0.022 0.000 3.020 109 N HA 0.597 5.337 4.740 -0.001 0.000 0.248 109 N C -1.852 173.704 175.510 0.077 0.000 1.480 109 N CA -0.556 52.513 53.050 0.032 0.000 0.874 109 N CB 2.272 40.706 38.487 -0.088 0.000 1.433 109 N HN 0.978 nan 8.380 nan 0.000 0.530 110 V N 0.755 120.681 119.914 0.021 0.000 2.577 110 V HA 0.357 4.477 4.120 -0.001 0.000 0.303 110 V C -0.438 175.649 176.094 -0.011 0.000 1.042 110 V CA -0.779 61.522 62.300 0.002 0.000 0.872 110 V CB 1.804 33.620 31.823 -0.011 0.000 0.998 110 V HN 0.528 nan 8.190 nan 0.000 0.423 111 V N 5.630 125.541 119.914 -0.005 0.000 2.383 111 V HA 0.454 4.574 4.120 -0.001 0.000 0.275 111 V C -0.049 176.047 176.094 0.003 0.000 1.036 111 V CA -0.364 61.938 62.300 0.003 0.000 0.889 111 V CB 1.633 33.459 31.823 0.006 0.000 0.985 111 V HN 0.615 nan 8.190 nan 0.000 0.459 112 V N 6.090 126.017 119.914 0.022 0.000 2.513 112 V HA 0.687 4.806 4.120 -0.001 0.000 0.299 112 V C -0.187 175.934 176.094 0.044 0.000 1.035 112 V CA -0.516 61.785 62.300 0.003 0.000 0.889 112 V CB 2.067 33.902 31.823 0.019 0.000 0.988 112 V HN 0.756 nan 8.190 nan 0.000 0.440 113 V N 0.562 120.464 119.914 -0.020 0.000 2.876 113 V HA 0.699 4.818 4.120 -0.001 0.000 0.312 113 V C -1.792 174.286 176.094 -0.027 0.000 1.085 113 V CA -1.005 61.336 62.300 0.070 0.000 0.945 113 V CB 2.118 33.973 31.823 0.053 0.000 1.017 113 V HN 0.803 nan 8.190 nan 0.000 0.428 114 W N 4.010 125.320 121.300 0.018 0.000 2.282 114 W HA 0.864 5.524 4.660 -0.001 0.000 0.322 114 W C 0.085 176.610 176.519 0.011 0.000 1.011 114 W CA -0.251 57.103 57.345 0.015 0.000 1.392 114 W CB 0.864 30.333 29.460 0.015 0.000 1.215 114 W HN 0.607 nan 8.180 nan 0.000 0.394 115 I N 0.445 121.084 120.570 0.114 0.000 1.893 115 I HA 0.103 4.272 4.170 -0.001 0.000 0.328 115 I C 0.546 176.686 176.117 0.039 0.000 0.460 115 I CA -0.592 60.754 61.300 0.077 0.000 3.237 115 I CB 0.197 38.226 38.000 0.048 0.000 1.562 115 I HN 0.049 nan 8.210 nan 0.000 0.542 116 D N 0.820 121.224 120.400 0.007 0.000 2.947 116 D HA -0.159 4.481 4.640 -0.001 0.000 0.224 116 D C 0.248 176.553 176.300 0.008 0.000 1.132 116 D CA 1.346 55.343 54.000 -0.005 0.000 0.801 116 D CB -0.446 40.344 40.800 -0.018 0.000 1.097 116 D HN 0.702 nan 8.370 nan 0.000 0.431 117 T N -1.371 113.193 114.554 0.016 0.000 3.889 117 T HA 0.003 4.352 4.350 -0.001 0.000 0.253 117 T C -0.586 174.126 174.700 0.021 0.000 0.707 117 T CA 0.471 62.582 62.100 0.017 0.000 1.140 117 T CB 0.442 69.323 68.868 0.022 0.000 0.834 117 T HN 0.232 nan 8.240 nan 0.000 0.380 118 Q N 1.676 121.494 119.800 0.030 0.000 2.391 118 Q HA 0.513 4.852 4.340 -0.001 0.000 0.279 118 Q C -0.938 175.090 176.000 0.047 0.000 1.028 118 Q CA -0.384 55.438 55.803 0.032 0.000 0.836 118 Q CB 2.157 30.911 28.738 0.028 0.000 1.414 118 Q HN 0.513 nan 8.270 nan 0.000 0.397 119 T N -0.692 113.891 114.554 0.048 0.000 2.937 119 T HA 0.518 4.868 4.350 -0.001 0.000 0.316 119 T C 0.319 175.061 174.700 0.070 0.000 1.079 119 T CA 0.517 62.657 62.100 0.066 0.000 1.131 119 T CB 0.615 69.517 68.868 0.056 0.000 1.000 119 T HN 0.731 nan 8.240 nan 0.000 0.549 120 G N 1.277 110.135 108.800 0.096 0.000 2.455 120 G HA2 0.486 4.445 3.960 -0.001 0.000 0.298 120 G HA3 0.486 4.445 3.960 -0.001 0.000 0.298 120 G C -0.525 174.417 174.900 0.069 0.000 1.349 120 G CA -0.735 44.410 45.100 0.075 0.000 1.220 120 G HN 0.827 nan 8.290 nan 0.000 0.598 121 K N 0.232 120.640 120.400 0.014 0.000 2.668 121 K HA 0.335 4.655 4.320 -0.001 0.000 0.142 121 K C -0.231 176.341 176.600 -0.047 0.000 1.271 121 K CA 0.573 56.828 56.287 -0.053 0.000 1.123 121 K CB -0.006 32.458 32.500 -0.060 0.000 1.100 121 K HN 0.983 nan 8.250 nan 0.000 0.438 122 S N 0.000 115.688 115.700 -0.021 0.000 2.498 122 S HA 0.000 4.469 4.470 -0.001 0.000 0.327 122 S CA 0.000 58.190 58.200 -0.017 0.000 1.107 122 S CB 0.000 63.196 63.200 -0.007 0.000 0.593 122 S HN 0.000 nan 8.310 nan 0.000 0.517