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 2raf_1_C DATA FIRST_RESID 2 DATA SEQUENCE EITIFGKGNX GQAIGHNFEI AGHEVTYYGS KDQATTLGEI VIXAVPYPAL DATA SEQUENCE AALAKQYATQ LKGKIVVDIT NPLNFDTWDD LVVPADSSAA QELQQQLPDS DATA SEQUENCE QVLKAFNTTF AATLQSGQVN GKEPTTVLVA GNDDSAKQRF TRALADSPLE DATA SEQUENCE VKDAGKLKRA RELEAXGFXQ XTLAASEQIG WTGGFAVVK 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 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.471 176.600 -0.215 0.000 1.382 2 E CA 0.000 56.326 56.400 -0.123 0.000 0.976 2 E CB 0.000 29.644 29.700 -0.094 0.000 0.812 3 I N 2.034 122.431 120.570 -0.289 0.000 2.389 3 I HA 0.327 4.497 4.170 -0.000 0.000 0.288 3 I C 0.229 176.115 176.117 -0.385 0.000 0.999 3 I CA -0.448 60.597 61.300 -0.426 0.000 1.129 3 I CB 1.453 39.023 38.000 -0.716 0.000 1.288 3 I HN 0.248 nan 8.210 nan 0.000 0.444 4 T N 7.292 121.647 114.554 -0.333 0.000 2.799 4 T HA 0.651 5.001 4.350 -0.000 0.000 0.286 4 T C 0.221 174.693 174.700 -0.380 0.000 0.973 4 T CA -0.260 61.617 62.100 -0.370 0.000 1.035 4 T CB 1.339 70.038 68.868 -0.282 0.000 0.932 4 T HN 0.293 nan 8.240 nan 0.000 0.469 5 I N 3.506 123.786 120.570 -0.483 0.000 2.439 5 I HA 0.341 4.511 4.170 -0.000 0.000 0.283 5 I C -0.892 175.112 176.117 -0.188 0.000 1.023 5 I CA -0.774 60.350 61.300 -0.292 0.000 1.100 5 I CB 1.211 38.994 38.000 -0.361 0.000 1.238 5 I HN 0.522 nan 8.210 nan 0.000 0.445 6 F N 4.416 124.422 119.950 0.094 0.000 2.421 6 F HA 0.591 5.118 4.527 -0.000 0.000 0.358 6 F C 1.032 176.924 175.800 0.152 0.000 1.115 6 F CA -0.189 57.901 58.000 0.150 0.000 1.160 6 F CB 1.086 40.154 39.000 0.114 0.000 1.123 6 F HN 0.622 nan 8.300 nan 0.000 0.508 7 G N 3.494 112.494 108.800 0.333 0.000 3.226 7 G HA2 -0.098 3.862 3.960 -0.000 0.000 0.685 7 G HA3 -0.098 3.862 3.960 -0.000 0.000 0.685 7 G C -0.450 174.574 174.900 0.207 0.000 1.207 7 G CA -1.137 44.102 45.100 0.231 0.000 0.877 7 G HN 0.646 nan 8.290 nan 0.000 0.585 8 K N 1.365 121.811 120.400 0.077 0.000 2.514 8 K HA 0.362 4.682 4.320 -0.000 0.000 0.207 8 K C 1.495 178.037 176.600 -0.096 0.000 1.035 8 K CA 0.029 56.255 56.287 -0.100 0.000 1.113 8 K CB 1.295 33.696 32.500 -0.166 0.000 0.846 8 K HN 0.743 nan 8.250 nan 0.000 0.491 9 G N 0.943 109.730 108.800 -0.020 0.000 2.553 9 G HA2 0.020 3.980 3.960 -0.000 0.000 0.278 9 G HA3 0.020 3.980 3.960 -0.000 0.000 0.278 9 G C 0.170 175.051 174.900 -0.031 0.000 1.349 9 G CA -0.566 44.517 45.100 -0.029 0.000 1.037 9 G HN 0.102 nan 8.290 nan 0.000 0.508 13 Q N 0.627 120.490 119.800 0.105 0.000 2.030 13 Q HA 0.037 4.377 4.340 -0.000 0.000 0.204 13 Q C 2.923 179.002 176.000 0.131 0.000 0.986 13 Q CA 1.990 57.835 55.803 0.070 0.000 0.843 13 Q CB -0.174 28.530 28.738 -0.055 0.000 0.904 13 Q HN 0.489 nan 8.270 nan 0.000 0.420 14 A N 0.597 123.459 122.820 0.070 0.000 1.930 14 A HA -0.154 4.166 4.320 -0.000 0.000 0.217 14 A C 2.019 179.644 177.584 0.069 0.000 1.175 14 A CA 1.071 53.150 52.037 0.070 0.000 0.627 14 A CB -0.554 18.471 19.000 0.040 0.000 0.815 14 A HN 0.300 nan 8.150 nan 0.000 0.443 15 I N -0.436 120.115 120.570 -0.032 0.000 2.202 15 I HA -0.170 4.000 4.170 -0.000 0.000 0.242 15 I C 2.739 178.919 176.117 0.104 0.000 1.091 15 I CA 1.128 62.318 61.300 -0.184 0.000 1.368 15 I CB -0.646 37.115 38.000 -0.398 0.000 1.058 15 I HN 0.384 nan 8.210 nan 0.000 0.410 16 G N -0.168 108.759 108.800 0.213 0.000 2.440 16 G HA2 -0.367 3.593 3.960 -0.000 0.000 0.218 16 G HA3 -0.367 3.593 3.960 -0.000 0.000 0.218 16 G C 1.483 176.531 174.900 0.246 0.000 1.154 16 G CA 1.410 46.664 45.100 0.258 0.000 0.767 16 G HN 0.455 nan 8.290 nan 0.000 0.552 17 H N 1.264 120.414 119.070 0.133 0.000 2.321 17 H HA -0.095 4.461 4.556 -0.000 0.000 0.295 17 H C 2.442 177.798 175.328 0.046 0.000 1.102 17 H CA 2.198 58.293 56.048 0.078 0.000 1.266 17 H CB -0.267 29.522 29.762 0.046 0.000 1.363 17 H HN 0.283 nan 8.280 nan 0.000 0.492 18 N N -0.574 118.055 118.700 -0.118 0.000 2.142 18 N HA -0.136 4.604 4.740 -0.000 0.000 0.186 18 N C 1.723 177.095 175.510 -0.231 0.000 1.023 18 N CA 1.329 54.224 53.050 -0.258 0.000 0.852 18 N CB -0.321 38.039 38.487 -0.212 0.000 0.998 18 N HN 0.322 nan 8.380 nan 0.000 0.424 19 F N 1.998 121.935 119.950 -0.021 0.000 2.186 19 F HA -0.052 4.475 4.527 -0.000 0.000 0.299 19 F C 2.417 178.238 175.800 0.036 0.000 1.090 19 F CA 0.881 58.912 58.000 0.052 0.000 1.307 19 F CB -0.284 38.727 39.000 0.018 0.000 1.019 19 F HN 0.048 nan 8.300 nan 0.000 0.489 20 E N 0.412 120.692 120.200 0.133 0.000 2.072 20 E HA -0.162 4.188 4.350 -0.000 0.000 0.191 20 E C 2.149 178.710 176.600 -0.066 0.000 0.985 20 E CA 1.429 57.850 56.400 0.035 0.000 0.801 20 E CB -0.319 29.408 29.700 0.045 0.000 0.750 20 E HN 0.563 nan 8.360 nan 0.000 0.452 21 I N -2.218 118.248 120.570 -0.173 0.000 3.444 21 I HA 0.116 4.286 4.170 -0.000 0.000 0.287 21 I C 1.803 177.833 176.117 -0.146 0.000 1.302 21 I CA 0.474 61.663 61.300 -0.185 0.000 1.368 21 I CB 0.144 37.968 38.000 -0.292 0.000 1.048 21 I HN -0.118 nan 8.210 nan 0.000 0.487 22 A N 1.240 123.983 122.820 -0.129 0.000 2.267 22 A HA 0.521 4.840 4.320 -0.000 0.000 0.213 22 A C 1.820 179.196 177.584 -0.347 0.000 1.192 22 A CA 0.496 52.443 52.037 -0.150 0.000 0.851 22 A CB -0.364 18.626 19.000 -0.018 0.000 0.881 22 A HN 0.802 nan 8.150 nan 0.000 0.494 23 G N -1.040 107.584 108.800 -0.294 0.000 2.159 23 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.227 23 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.227 23 G C -0.018 174.673 174.900 -0.349 0.000 0.986 23 G CA 0.114 45.029 45.100 -0.310 0.000 0.651 23 G HN 0.639 nan 8.290 nan 0.000 0.523 24 H N 0.261 119.344 119.070 0.021 0.000 2.496 24 H HA 0.526 5.082 4.556 -0.000 0.000 0.342 24 H C 0.120 175.437 175.328 -0.019 0.000 1.170 24 H CA -0.272 55.782 56.048 0.010 0.000 1.274 24 H CB 1.392 31.181 29.762 0.045 0.000 1.538 24 H HN 0.414 nan 8.280 nan 0.000 0.542 25 E N 1.593 121.842 120.200 0.082 0.000 2.194 25 E HA 0.313 4.662 4.350 -0.000 0.000 0.284 25 E C -1.067 175.484 176.600 -0.081 0.000 1.035 25 E CA -0.535 55.860 56.400 -0.009 0.000 0.836 25 E CB 0.654 30.336 29.700 -0.030 0.000 1.070 25 E HN 0.194 nan 8.360 nan 0.000 0.401 26 V N 4.226 124.068 119.914 -0.120 0.000 2.483 26 V HA 0.305 4.425 4.120 -0.000 0.000 0.295 26 V C -0.094 175.800 176.094 -0.333 0.000 1.035 26 V CA -0.559 61.579 62.300 -0.270 0.000 0.896 26 V CB 1.953 33.608 31.823 -0.280 0.000 0.986 26 V HN 0.739 nan 8.190 nan 0.000 0.447 27 T N 4.683 118.957 114.554 -0.467 0.000 2.791 27 T HA 0.531 4.881 4.350 -0.000 0.000 0.288 27 T C -0.874 173.382 174.700 -0.739 0.000 0.999 27 T CA -0.193 61.592 62.100 -0.526 0.000 0.952 27 T CB 0.398 68.953 68.868 -0.522 0.000 0.938 27 T HN 0.391 nan 8.240 nan 0.000 0.444 28 Y N 2.214 122.244 120.300 -0.450 0.000 2.308 28 Y HA 0.476 5.026 4.550 -0.000 0.000 0.329 28 Y C -0.300 175.272 175.900 -0.546 0.000 1.111 28 Y CA -0.647 57.221 58.100 -0.387 0.000 1.179 28 Y CB 0.747 39.094 38.460 -0.188 0.000 1.201 28 Y HN 0.541 nan 8.280 nan 0.000 0.483 29 Y N 0.946 121.221 120.300 -0.041 0.000 2.350 29 Y HA 0.566 5.116 4.550 -0.000 0.000 0.338 29 Y C 0.631 176.618 175.900 0.145 0.000 0.961 29 Y CA -1.438 56.661 58.100 -0.002 0.000 1.100 29 Y CB 1.663 40.043 38.460 -0.133 0.000 1.179 29 Y HN 0.727 nan 8.280 nan 0.000 0.454 30 G N 0.285 109.264 108.800 0.298 0.000 2.580 30 G HA2 0.312 4.272 3.960 -0.000 0.000 0.278 30 G HA3 0.312 4.272 3.960 -0.000 0.000 0.278 30 G C 0.824 175.874 174.900 0.250 0.000 1.212 30 G CA -0.123 45.111 45.100 0.223 0.000 0.939 30 G HN 0.712 nan 8.290 nan 0.000 0.513 31 S N -0.521 115.284 115.700 0.175 0.000 2.419 31 S HA -0.059 4.411 4.470 -0.000 0.000 0.233 31 S C 1.475 176.147 174.600 0.121 0.000 1.016 31 S CA 1.001 59.287 58.200 0.144 0.000 0.974 31 S CB 0.011 63.261 63.200 0.083 0.000 0.786 31 S HN 0.398 nan 8.310 nan 0.000 0.492 32 K N 1.387 121.854 120.400 0.112 0.000 2.399 32 K HA 0.305 4.625 4.320 -0.000 0.000 0.204 32 K C -0.837 175.829 176.600 0.110 0.000 1.023 32 K CA -0.061 56.279 56.287 0.088 0.000 1.127 32 K CB 0.082 32.617 32.500 0.058 0.000 0.856 32 K HN 0.423 nan 8.250 nan 0.000 0.514 33 D N 1.941 122.441 120.400 0.167 0.000 2.255 33 D HA 0.120 4.760 4.640 -0.000 0.000 0.249 33 D C 0.417 176.808 176.300 0.152 0.000 1.078 33 D CA 0.160 54.275 54.000 0.191 0.000 0.896 33 D CB 0.963 41.957 40.800 0.324 0.000 1.194 33 D HN 0.112 nan 8.370 nan 0.000 0.429 34 Q N 0.547 120.408 119.800 0.103 0.000 2.303 34 Q HA 0.618 4.958 4.340 -0.000 0.000 0.257 34 Q C -0.073 175.887 176.000 -0.067 0.000 0.941 34 Q CA -1.028 54.821 55.803 0.078 0.000 0.931 34 Q CB 1.030 29.807 28.738 0.065 0.000 1.215 34 Q HN 0.658 nan 8.270 nan 0.000 0.437 35 A N 2.403 125.084 122.820 -0.233 0.000 2.440 35 A HA 0.514 4.834 4.320 -0.000 0.000 0.251 35 A C 1.362 178.830 177.584 -0.194 0.000 1.089 35 A CA 0.329 51.910 52.037 -0.761 0.000 0.779 35 A CB 0.158 18.489 19.000 -1.114 0.000 1.022 35 A HN 1.236 nan 8.150 nan 0.000 0.492 36 T N -0.219 114.297 114.554 -0.062 0.000 2.896 36 T HA 0.199 4.549 4.350 -0.000 0.000 0.238 36 T C 0.843 175.555 174.700 0.019 0.000 1.045 36 T CA 1.305 63.423 62.100 0.030 0.000 1.248 36 T CB -0.427 68.488 68.868 0.078 0.000 0.955 36 T HN 0.793 nan 8.240 nan 0.000 0.416 37 T N 1.406 115.982 114.554 0.036 0.000 2.848 37 T HA 0.627 4.977 4.350 -0.000 0.000 0.285 37 T C -0.891 173.816 174.700 0.011 0.000 0.995 37 T CA -0.917 61.194 62.100 0.018 0.000 0.970 37 T CB 0.545 69.423 68.868 0.018 0.000 0.976 37 T HN 0.359 nan 8.240 nan 0.000 0.441 38 L N 3.889 125.105 121.223 -0.012 0.000 2.375 38 L HA 0.579 4.918 4.340 -0.000 0.000 0.271 38 L C 1.530 178.380 176.870 -0.033 0.000 1.107 38 L CA -0.938 53.887 54.840 -0.026 0.000 0.806 38 L CB 0.821 42.867 42.059 -0.021 0.000 1.146 38 L HN 0.774 nan 8.230 nan 0.000 0.447 39 G N 1.080 109.840 108.800 -0.066 0.000 2.653 39 G HA2 0.095 4.055 3.960 -0.000 0.000 0.265 39 G HA3 0.095 4.055 3.960 -0.000 0.000 0.265 39 G C 0.472 175.333 174.900 -0.065 0.000 1.237 39 G CA -0.283 44.766 45.100 -0.084 0.000 0.946 39 G HN 0.790 nan 8.290 nan 0.000 0.522 40 E N -1.074 119.083 120.200 -0.071 0.000 2.204 40 E HA 0.019 4.369 4.350 -0.000 0.000 0.194 40 E C 0.568 177.144 176.600 -0.040 0.000 0.989 40 E CA 0.718 57.090 56.400 -0.046 0.000 0.824 40 E CB 0.059 29.732 29.700 -0.045 0.000 0.756 40 E HN 0.358 nan 8.360 nan 0.000 0.477 41 I N 0.623 121.142 120.570 -0.084 0.000 2.465 41 I HA 0.252 4.422 4.170 -0.000 0.000 0.291 41 I C -1.083 174.980 176.117 -0.090 0.000 1.014 41 I CA -0.952 60.312 61.300 -0.060 0.000 1.093 41 I CB 2.183 40.126 38.000 -0.095 0.000 1.267 41 I HN -0.285 nan 8.210 nan 0.000 0.431 42 V N 6.706 126.618 119.914 -0.005 0.000 2.444 42 V HA 0.468 4.588 4.120 -0.000 0.000 0.294 42 V C 0.082 176.235 176.094 0.098 0.000 1.022 42 V CA -0.549 61.768 62.300 0.029 0.000 0.850 42 V CB 1.715 33.601 31.823 0.105 0.000 0.992 42 V HN 0.430 nan 8.190 nan 0.000 0.426 46 V N -2.600 117.398 119.914 0.140 0.000 2.994 46 V HA 0.939 5.059 4.120 -0.000 0.000 0.318 46 V C -2.730 173.416 176.094 0.086 0.000 1.085 46 V CA -2.449 59.912 62.300 0.102 0.000 0.998 46 V CB 0.838 32.708 31.823 0.079 0.000 1.063 46 V HN 0.211 nan 8.190 nan 0.000 0.447 47 P HA 0.155 nan 4.420 nan 0.000 0.269 47 P C 0.125 177.480 177.300 0.092 0.000 1.215 47 P CA 0.043 63.194 63.100 0.085 0.000 0.780 47 P CB 0.182 31.911 31.700 0.049 0.000 0.898 48 Y N 4.910 125.248 120.300 0.064 0.000 2.102 48 Y HA -0.208 4.342 4.550 -0.000 0.000 0.280 48 Y C -0.910 175.006 175.900 0.026 0.000 1.178 48 Y CA 2.147 60.274 58.100 0.045 0.000 1.146 48 Y CB -2.048 36.435 38.460 0.039 0.000 0.968 48 Y HN 0.413 nan 8.280 nan 0.000 0.504 49 P HA -0.099 nan 4.420 nan 0.000 0.225 49 P C 0.858 178.040 177.300 -0.197 0.000 1.148 49 P CA 2.016 65.006 63.100 -0.184 0.000 0.779 49 P CB -0.218 31.483 31.700 0.002 0.000 0.780 50 A N -1.572 121.162 122.820 -0.143 0.000 2.238 50 A HA 0.061 4.381 4.320 -0.000 0.000 0.210 50 A C 1.822 179.321 177.584 -0.142 0.000 1.179 50 A CA 0.173 52.143 52.037 -0.111 0.000 0.827 50 A CB -1.051 17.919 19.000 -0.050 0.000 0.856 50 A HN 0.095 nan 8.150 nan 0.000 0.488 51 L N -0.041 121.058 121.223 -0.207 0.000 2.027 51 L HA -0.013 4.326 4.340 -0.000 0.000 0.206 51 L C 2.619 179.394 176.870 -0.158 0.000 1.074 51 L CA 2.221 56.962 54.840 -0.165 0.000 0.745 51 L CB -0.779 41.176 42.059 -0.172 0.000 0.898 51 L HN 0.322 nan 8.230 nan 0.000 0.433 52 A N -0.600 122.098 122.820 -0.202 0.000 1.902 52 A HA -0.113 4.207 4.320 -0.000 0.000 0.217 52 A C 2.426 179.937 177.584 -0.122 0.000 1.181 52 A CA 1.803 53.755 52.037 -0.143 0.000 0.623 52 A CB -1.135 17.779 19.000 -0.144 0.000 0.818 52 A HN 0.555 nan 8.150 nan 0.000 0.443 53 A N -0.720 122.022 122.820 -0.132 0.000 1.933 53 A HA 0.003 4.322 4.320 -0.000 0.000 0.218 53 A C 2.111 179.608 177.584 -0.145 0.000 1.175 53 A CA 1.684 53.647 52.037 -0.124 0.000 0.628 53 A CB -0.522 18.410 19.000 -0.112 0.000 0.814 53 A HN 0.609 nan 8.150 nan 0.000 0.444 54 L N -0.283 120.852 121.223 -0.147 0.000 2.027 54 L HA 0.011 4.351 4.340 -0.000 0.000 0.206 54 L C 2.695 179.482 176.870 -0.138 0.000 1.074 54 L CA 2.068 56.801 54.840 -0.177 0.000 0.745 54 L CB -0.870 41.060 42.059 -0.214 0.000 0.898 54 L HN 0.332 nan 8.230 nan 0.000 0.433 55 A N -0.541 122.217 122.820 -0.105 0.000 1.908 55 A HA -0.299 4.021 4.320 -0.000 0.000 0.218 55 A C 2.464 180.012 177.584 -0.060 0.000 1.181 55 A CA 2.167 54.169 52.037 -0.058 0.000 0.627 55 A CB -0.641 18.331 19.000 -0.047 0.000 0.818 55 A HN 0.516 nan 8.150 nan 0.000 0.445 56 K N -0.645 119.699 120.400 -0.093 0.000 2.025 56 K HA -0.212 4.108 4.320 -0.000 0.000 0.207 56 K C 2.346 178.853 176.600 -0.155 0.000 1.049 56 K CA 1.582 57.808 56.287 -0.102 0.000 0.933 56 K CB -0.245 32.194 32.500 -0.102 0.000 0.714 56 K HN 0.614 nan 8.250 nan 0.000 0.438 57 Q N -0.568 119.087 119.800 -0.243 0.000 2.112 57 Q HA -0.194 4.146 4.340 -0.000 0.000 0.206 57 Q C 0.306 175.962 176.000 -0.573 0.000 0.987 57 Q CA 1.678 57.209 55.803 -0.454 0.000 0.858 57 Q CB 0.055 28.423 28.738 -0.617 0.000 0.905 57 Q HN 0.429 nan 8.270 nan 0.000 0.420 58 Y N -1.017 119.208 120.300 -0.124 0.000 2.751 58 Y HA 0.415 4.965 4.550 -0.000 0.000 0.289 58 Y C 1.186 177.053 175.900 -0.056 0.000 1.110 58 Y CA -0.072 57.977 58.100 -0.086 0.000 1.251 58 Y CB -0.064 38.334 38.460 -0.103 0.000 1.178 58 Y HN 0.195 nan 8.280 nan 0.000 0.540 59 A N -0.234 122.601 122.820 0.024 0.000 1.892 59 A HA -0.216 4.104 4.320 -0.000 0.000 0.218 59 A C 2.251 179.856 177.584 0.034 0.000 1.188 59 A CA 2.720 54.767 52.037 0.016 0.000 0.631 59 A CB -0.826 18.164 19.000 -0.017 0.000 0.822 59 A HN 0.404 nan 8.150 nan 0.000 0.447 60 T N -0.257 114.318 114.554 0.035 0.000 2.770 60 T HA -0.105 4.245 4.350 -0.000 0.000 0.263 60 T C 2.036 176.768 174.700 0.053 0.000 1.039 60 T CA 1.734 63.855 62.100 0.035 0.000 1.142 60 T CB -0.272 68.611 68.868 0.025 0.000 0.868 60 T HN 0.589 nan 8.240 nan 0.000 0.435 61 Q N 0.817 120.669 119.800 0.087 0.000 2.224 61 Q HA 0.151 4.491 4.340 -0.000 0.000 0.203 61 Q C 2.024 178.067 176.000 0.071 0.000 0.970 61 Q CA 0.826 56.681 55.803 0.087 0.000 0.865 61 Q CB -0.494 28.321 28.738 0.129 0.000 0.922 61 Q HN 0.437 nan 8.270 nan 0.000 0.445 62 L N 0.243 121.515 121.223 0.081 0.000 2.478 62 L HA -0.004 4.336 4.340 -0.000 0.000 0.223 62 L C 0.257 177.152 176.870 0.042 0.000 1.140 62 L CA 0.197 55.075 54.840 0.063 0.000 0.842 62 L CB -0.091 42.009 42.059 0.069 0.000 0.953 62 L HN 0.050 nan 8.230 nan 0.000 0.452 63 K N 0.685 121.107 120.400 0.035 0.000 2.451 63 K HA 0.169 4.488 4.320 -0.000 0.000 0.280 63 K C 1.151 177.764 176.600 0.022 0.000 1.020 63 K CA 0.688 56.990 56.287 0.025 0.000 1.008 63 K CB 0.356 32.868 32.500 0.020 0.000 0.917 63 K HN 0.215 nan 8.250 nan 0.000 0.478 64 G N 1.983 110.794 108.800 0.019 0.000 2.168 64 G HA2 -0.241 3.718 3.960 -0.000 0.000 0.263 64 G HA3 -0.241 3.718 3.960 -0.000 0.000 0.263 64 G C -0.081 174.829 174.900 0.017 0.000 0.977 64 G CA 0.279 45.388 45.100 0.016 0.000 0.659 64 G HN 0.435 nan 8.290 nan 0.000 0.533 65 K N -0.183 120.230 120.400 0.021 0.000 2.139 65 K HA 0.664 4.984 4.320 -0.000 0.000 0.243 65 K C 0.580 177.195 176.600 0.026 0.000 0.983 65 K CA -1.106 55.194 56.287 0.022 0.000 0.890 65 K CB 1.315 33.831 32.500 0.027 0.000 1.090 65 K HN 0.203 nan 8.250 nan 0.000 0.445 66 I N 1.633 122.221 120.570 0.030 0.000 2.352 66 I HA 0.095 4.265 4.170 -0.000 0.000 0.290 66 I C -0.365 175.779 176.117 0.045 0.000 1.036 66 I CA -0.644 60.678 61.300 0.038 0.000 1.336 66 I CB 0.911 38.950 38.000 0.064 0.000 1.407 66 I HN -0.045 nan 8.210 nan 0.000 0.497 67 V N 7.770 127.706 119.914 0.037 0.000 2.407 67 V HA 0.309 4.429 4.120 -0.000 0.000 0.291 67 V C -0.093 176.028 176.094 0.045 0.000 1.018 67 V CA -0.657 61.676 62.300 0.054 0.000 0.842 67 V CB 1.803 33.657 31.823 0.050 0.000 0.996 67 V HN 0.366 nan 8.190 nan 0.000 0.426 68 V N 3.759 123.724 119.914 0.084 0.000 2.370 68 V HA 0.402 4.522 4.120 -0.000 0.000 0.283 68 V C -0.315 175.855 176.094 0.126 0.000 1.023 68 V CA -0.489 61.859 62.300 0.080 0.000 0.857 68 V CB 1.840 33.763 31.823 0.166 0.000 0.985 68 V HN 0.947 nan 8.190 nan 0.000 0.443 69 D N 4.325 124.781 120.400 0.093 0.000 2.280 69 D HA 0.379 5.019 4.640 -0.000 0.000 0.236 69 D C 0.609 177.001 176.300 0.154 0.000 1.082 69 D CA -0.490 53.582 54.000 0.120 0.000 0.834 69 D CB 1.354 42.209 40.800 0.092 0.000 1.100 69 D HN 0.559 nan 8.370 nan 0.000 0.486 70 I N 0.793 121.484 120.570 0.200 0.000 4.025 70 I HA 0.238 4.408 4.170 -0.000 0.000 0.336 70 I C 0.373 176.616 176.117 0.209 0.000 1.390 70 I CA -0.494 60.953 61.300 0.245 0.000 1.099 70 I CB 0.004 38.186 38.000 0.302 0.000 1.049 70 I HN 0.252 nan 8.210 nan 0.000 0.394 71 T N -0.021 114.642 114.554 0.182 0.000 2.900 71 T HA 0.215 4.565 4.350 -0.000 0.000 0.307 71 T C 0.205 174.992 174.700 0.146 0.000 1.065 71 T CA -0.371 61.838 62.100 0.182 0.000 1.105 71 T CB 0.800 69.799 68.868 0.217 0.000 0.979 71 T HN 0.258 nan 8.240 nan 0.000 0.544 72 N N 3.411 122.198 118.700 0.146 0.000 2.706 72 N HA 0.263 5.003 4.740 -0.000 0.000 0.240 72 N C -2.544 172.938 175.510 -0.047 0.000 1.039 72 N CA -1.436 51.657 53.050 0.071 0.000 0.888 72 N CB 1.774 40.350 38.487 0.149 0.000 1.128 72 N HN 0.563 nan 8.380 nan 0.000 0.512 73 P HA 0.120 nan 4.420 nan 0.000 0.226 73 P C -0.102 176.864 177.300 -0.556 0.000 1.783 73 P CA -0.364 62.520 63.100 -0.359 0.000 0.980 73 P CB -0.053 31.266 31.700 -0.636 0.000 1.967 74 L N 1.445 122.212 121.223 -0.760 0.000 2.464 74 L HA 0.184 4.524 4.340 -0.000 0.000 0.264 74 L C 1.281 177.593 176.870 -0.929 0.000 1.199 74 L CA 0.144 54.310 54.840 -1.123 0.000 0.818 74 L CB -0.142 40.876 42.059 -1.736 0.000 1.102 74 L HN 0.132 nan 8.230 nan 0.000 0.473 75 N N 1.119 119.399 118.700 -0.700 0.000 2.402 75 N HA -0.013 4.727 4.740 -0.000 0.000 0.259 75 N C 0.330 175.549 175.510 -0.485 0.000 1.167 75 N CA 0.267 53.076 53.050 -0.402 0.000 0.949 75 N CB 0.131 38.483 38.487 -0.226 0.000 1.212 75 N HN 0.375 nan 8.380 nan 0.000 0.493 76 F N 1.266 121.089 119.950 -0.212 0.000 2.802 76 F HA 0.073 4.600 4.527 -0.000 0.000 0.300 76 F C 1.601 177.436 175.800 0.059 0.000 1.168 76 F CA 0.063 57.925 58.000 -0.229 0.000 1.433 76 F CB 0.310 39.204 39.000 -0.176 0.000 1.115 76 F HN 0.400 nan 8.300 nan 0.000 0.582 77 D N -0.837 119.672 120.400 0.183 0.000 2.162 77 D HA -0.092 4.548 4.640 -0.000 0.000 0.203 77 D C 2.382 178.823 176.300 0.235 0.000 0.967 77 D CA 1.965 56.084 54.000 0.197 0.000 0.840 77 D CB -0.367 40.504 40.800 0.118 0.000 0.972 77 D HN 0.304 nan 8.370 nan 0.000 0.482 78 T N -4.853 109.815 114.554 0.191 0.000 2.990 78 T HA -0.005 4.345 4.350 -0.000 0.000 0.249 78 T C 0.586 175.501 174.700 0.359 0.000 1.039 78 T CA -0.124 62.105 62.100 0.215 0.000 1.036 78 T CB -0.177 68.761 68.868 0.117 0.000 0.994 78 T HN 0.118 nan 8.240 nan 0.000 0.489 79 W N 1.419 122.751 121.300 0.052 0.000 4.551 79 W HA -0.150 4.510 4.660 -0.000 0.000 0.343 79 W C 0.368 177.016 176.519 0.215 0.000 1.269 79 W CA 0.725 58.135 57.345 0.108 0.000 0.799 79 W CB -2.095 27.469 29.460 0.174 0.000 2.352 79 W HN 0.459 nan 8.180 nan 0.000 1.462 80 D N -0.823 119.741 120.400 0.273 0.000 2.520 80 D HA 0.089 4.729 4.640 -0.000 0.000 0.223 80 D C 0.150 176.621 176.300 0.286 0.000 1.186 80 D CA 0.498 54.682 54.000 0.308 0.000 0.821 80 D CB 0.463 41.375 40.800 0.187 0.000 1.072 80 D HN 0.062 nan 8.370 nan 0.000 0.518 81 D N -0.453 119.973 120.400 0.044 0.000 2.653 81 D HA 0.235 4.875 4.640 -0.000 0.000 0.258 81 D C -0.718 175.235 176.300 -0.578 0.000 1.252 81 D CA -0.505 53.408 54.000 -0.146 0.000 0.777 81 D CB 1.615 42.363 40.800 -0.087 0.000 1.339 81 D HN -0.075 nan 8.370 nan 0.000 0.422 82 L N 0.647 121.558 121.223 -0.520 0.000 2.399 82 L HA 0.398 4.738 4.340 -0.000 0.000 0.265 82 L C 1.434 178.089 176.870 -0.359 0.000 1.089 82 L CA -0.753 53.762 54.840 -0.541 0.000 0.802 82 L CB 1.505 43.297 42.059 -0.445 0.000 1.180 82 L HN 0.298 nan 8.230 nan 0.000 0.454 83 V N -0.401 119.273 119.914 -0.400 0.000 3.342 83 V HA 0.207 4.327 4.120 -0.000 0.000 0.322 83 V C 0.146 176.059 176.094 -0.302 0.000 1.370 83 V CA -0.312 61.807 62.300 -0.301 0.000 1.170 83 V CB 0.065 31.736 31.823 -0.254 0.000 1.101 83 V HN 0.449 nan 8.190 nan 0.000 0.442 84 V N -3.381 116.350 119.914 -0.304 0.000 3.019 84 V HA 0.798 4.918 4.120 -0.000 0.000 0.317 84 V C -2.638 173.386 176.094 -0.116 0.000 1.094 84 V CA -2.625 59.556 62.300 -0.197 0.000 1.000 84 V CB 1.039 32.726 31.823 -0.226 0.000 1.060 84 V HN 0.203 nan 8.190 nan 0.000 0.443 85 P HA 0.304 nan 4.420 nan 0.000 0.269 85 P C 0.747 178.023 177.300 -0.040 0.000 1.209 85 P CA 0.345 63.421 63.100 -0.041 0.000 0.776 85 P CB 0.918 32.606 31.700 -0.020 0.000 0.876 86 A N 2.829 125.632 122.820 -0.029 0.000 2.024 86 A HA -0.182 4.138 4.320 -0.000 0.000 0.220 86 A C 1.316 178.895 177.584 -0.010 0.000 1.164 86 A CA 1.892 53.919 52.037 -0.017 0.000 0.643 86 A CB -0.974 18.022 19.000 -0.006 0.000 0.806 86 A HN 0.668 nan 8.150 nan 0.000 0.451 87 D N -1.634 118.760 120.400 -0.010 0.000 2.358 87 D HA 0.275 4.915 4.640 -0.000 0.000 0.224 87 D C 0.394 176.690 176.300 -0.007 0.000 1.123 87 D CA 0.635 54.631 54.000 -0.006 0.000 0.833 87 D CB -0.029 40.768 40.800 -0.004 0.000 0.946 87 D HN 0.190 nan 8.370 nan 0.000 0.505 88 S N -0.956 114.737 115.700 -0.012 0.000 3.121 88 S HA 0.770 5.240 4.470 -0.000 0.000 0.324 88 S C -1.592 172.998 174.600 -0.017 0.000 1.192 88 S CA -0.068 58.126 58.200 -0.010 0.000 0.937 88 S CB 0.893 64.089 63.200 -0.006 0.000 1.336 88 S HN 0.399 nan 8.310 nan 0.000 0.664 89 S N -0.388 115.305 115.700 -0.012 0.000 2.587 89 S HA 0.702 5.172 4.470 -0.000 0.000 0.269 89 S C 0.626 175.232 174.600 0.010 0.000 1.154 89 S CA -0.071 58.119 58.200 -0.016 0.000 0.824 89 S CB 0.722 63.920 63.200 -0.002 0.000 1.118 89 S HN 1.373 nan 8.310 nan 0.000 0.462 90 A N 1.316 124.147 122.820 0.017 0.000 1.940 90 A HA 0.215 4.535 4.320 -0.000 0.000 0.219 90 A C 2.283 179.934 177.584 0.112 0.000 1.176 90 A CA 2.230 54.349 52.037 0.137 0.000 0.631 90 A CB -1.563 17.569 19.000 0.219 0.000 0.814 90 A HN 1.651 nan 8.150 nan 0.000 0.446 91 A N -0.843 122.018 122.820 0.067 0.000 1.898 91 A HA -0.185 4.135 4.320 -0.000 0.000 0.216 91 A C 2.109 179.713 177.584 0.034 0.000 1.181 91 A CA 1.656 53.722 52.037 0.047 0.000 0.620 91 A CB -0.526 18.490 19.000 0.027 0.000 0.819 91 A HN 0.640 nan 8.150 nan 0.000 0.442 92 Q N -0.373 119.443 119.800 0.027 0.000 2.084 92 Q HA -0.190 4.150 4.340 -0.000 0.000 0.202 92 Q C 1.977 177.993 176.000 0.026 0.000 0.978 92 Q CA 1.676 57.490 55.803 0.019 0.000 0.844 92 Q CB -0.205 28.540 28.738 0.012 0.000 0.898 92 Q HN 0.761 nan 8.270 nan 0.000 0.426 93 E N 0.360 120.585 120.200 0.043 0.000 2.085 93 E HA -0.223 4.127 4.350 -0.000 0.000 0.194 93 E C 1.935 178.557 176.600 0.036 0.000 0.994 93 E CA 0.953 57.382 56.400 0.048 0.000 0.801 93 E CB -0.121 29.632 29.700 0.088 0.000 0.743 93 E HN 0.176 nan 8.360 nan 0.000 0.453 94 L N 1.157 122.405 121.223 0.041 0.000 2.046 94 L HA -0.211 4.129 4.340 -0.000 0.000 0.208 94 L C 2.391 179.271 176.870 0.017 0.000 1.077 94 L CA 1.766 56.621 54.840 0.026 0.000 0.747 94 L CB -0.364 41.716 42.059 0.035 0.000 0.896 94 L HN 0.011 nan 8.230 nan 0.000 0.432 95 Q N -1.111 118.699 119.800 0.017 0.000 2.167 95 Q HA -0.210 4.130 4.340 -0.000 0.000 0.202 95 Q C 2.366 178.370 176.000 0.008 0.000 0.970 95 Q CA 1.973 57.782 55.803 0.010 0.000 0.855 95 Q CB -0.314 28.428 28.738 0.007 0.000 0.911 95 Q HN 0.563 nan 8.270 nan 0.000 0.438 96 Q N -0.344 119.462 119.800 0.009 0.000 2.079 96 Q HA -0.143 4.197 4.340 -0.000 0.000 0.200 96 Q C 2.039 178.041 176.000 0.003 0.000 0.974 96 Q CA 1.905 57.712 55.803 0.006 0.000 0.840 96 Q CB -0.314 28.428 28.738 0.008 0.000 0.898 96 Q HN 0.772 nan 8.270 nan 0.000 0.430 97 Q N -0.852 118.950 119.800 0.002 0.000 2.167 97 Q HA 0.055 4.395 4.340 -0.000 0.000 0.202 97 Q C 0.369 176.368 176.000 -0.003 0.000 0.970 97 Q CA 0.998 56.798 55.803 -0.004 0.000 0.855 97 Q CB 0.170 28.902 28.738 -0.010 0.000 0.911 97 Q HN 0.514 nan 8.270 nan 0.000 0.438 98 L N 2.038 123.263 121.223 0.002 0.000 2.599 98 L HA 0.286 4.626 4.340 -0.000 0.000 0.241 98 L C -1.878 174.996 176.870 0.007 0.000 1.207 98 L CA -1.255 53.589 54.840 0.006 0.000 0.987 98 L CB 1.140 43.205 42.059 0.011 0.000 1.318 98 L HN 0.051 nan 8.230 nan 0.000 0.458 99 P HA -0.103 nan 4.420 nan 0.000 0.226 99 P C 0.248 177.552 177.300 0.006 0.000 1.153 99 P CA 0.965 64.067 63.100 0.005 0.000 0.777 99 P CB 0.438 32.139 31.700 0.003 0.000 0.794 100 D N -0.696 119.709 120.400 0.008 0.000 2.342 100 D HA 0.114 4.754 4.640 -0.000 0.000 0.221 100 D C 0.278 176.585 176.300 0.012 0.000 1.101 100 D CA 0.316 54.321 54.000 0.009 0.000 0.837 100 D CB 0.429 41.235 40.800 0.009 0.000 0.938 100 D HN 0.122 nan 8.370 nan 0.000 0.508 101 S N -0.069 115.639 115.700 0.013 0.000 2.578 101 S HA 0.277 4.747 4.470 -0.000 0.000 0.301 101 S C 0.056 174.663 174.600 0.011 0.000 1.091 101 S CA -0.636 57.573 58.200 0.016 0.000 1.032 101 S CB 2.452 65.665 63.200 0.020 0.000 1.064 101 S HN -0.154 nan 8.310 nan 0.000 0.508 102 Q N 1.598 121.405 119.800 0.011 0.000 2.456 102 Q HA 0.340 4.680 4.340 -0.000 0.000 0.234 102 Q C -0.385 175.613 176.000 -0.003 0.000 1.061 102 Q CA -0.517 55.288 55.803 0.004 0.000 0.896 102 Q CB 0.780 29.522 28.738 0.007 0.000 1.233 102 Q HN 0.554 nan 8.270 nan 0.000 0.506 103 V N 4.509 124.419 119.914 -0.006 0.000 2.488 103 V HA 0.371 4.491 4.120 -0.000 0.000 0.277 103 V C 0.264 176.334 176.094 -0.040 0.000 1.046 103 V CA -0.081 62.212 62.300 -0.011 0.000 0.986 103 V CB 0.677 32.501 31.823 0.001 0.000 0.989 103 V HN 0.685 nan 8.190 nan 0.000 0.475 104 L N 4.176 125.357 121.223 -0.071 0.000 2.342 104 L HA 0.646 4.986 4.340 -0.000 0.000 0.271 104 L C -0.335 176.468 176.870 -0.113 0.000 1.008 104 L CA -1.035 53.721 54.840 -0.141 0.000 0.818 104 L CB 2.036 43.915 42.059 -0.300 0.000 1.296 104 L HN 0.442 nan 8.230 nan 0.000 0.427 105 K N 1.878 122.208 120.400 -0.116 0.000 2.240 105 K HA 0.797 5.117 4.320 -0.000 0.000 0.271 105 K C -1.144 175.374 176.600 -0.136 0.000 1.018 105 K CA -0.097 56.148 56.287 -0.069 0.000 0.874 105 K CB 1.533 34.016 32.500 -0.029 0.000 1.098 105 K HN 0.708 nan 8.250 nan 0.000 0.458 106 A N 2.888 125.650 122.820 -0.097 0.000 2.612 106 A HA 0.637 4.956 4.320 -0.000 0.000 0.293 106 A C -0.732 176.880 177.584 0.047 0.000 1.075 106 A CA -0.553 51.355 52.037 -0.215 0.000 0.680 106 A CB 0.193 18.834 19.000 -0.597 0.000 1.279 106 A HN 0.672 nan 8.150 nan 0.000 0.411 107 F N -0.435 119.596 119.950 0.136 0.000 2.705 107 F HA -0.317 4.210 4.527 -0.000 0.000 0.413 107 F C 1.906 177.793 175.800 0.146 0.000 0.588 107 F CA 1.488 59.582 58.000 0.156 0.000 1.187 107 F CB -1.501 37.616 39.000 0.194 0.000 1.737 107 F HN 0.835 nan 8.300 nan 0.000 0.285 108 N N 1.128 119.992 118.700 0.274 0.000 2.396 108 N HA -0.102 4.638 4.740 -0.000 0.000 0.180 108 N C 1.324 176.954 175.510 0.199 0.000 1.028 108 N CA 1.799 54.989 53.050 0.233 0.000 0.893 108 N CB -0.570 38.025 38.487 0.179 0.000 0.967 108 N HN 0.601 nan 8.380 nan 0.000 0.440 109 T N -2.524 112.121 114.554 0.152 0.000 3.107 109 T HA 0.068 4.417 4.350 -0.000 0.000 0.249 109 T C 0.629 175.340 174.700 0.019 0.000 1.096 109 T CA -0.005 62.149 62.100 0.090 0.000 1.012 109 T CB -0.574 68.352 68.868 0.097 0.000 0.977 109 T HN 0.300 nan 8.240 nan 0.000 0.527 110 T N 0.609 115.233 114.554 0.117 0.000 2.791 110 T HA 0.645 4.995 4.350 -0.000 0.000 0.288 110 T C -0.494 174.349 174.700 0.238 0.000 0.999 110 T CA -0.961 61.210 62.100 0.118 0.000 0.952 110 T CB 0.349 69.349 68.868 0.221 0.000 0.938 110 T HN 0.006 nan 8.240 nan 0.000 0.444 111 F N 1.958 122.003 119.950 0.158 0.000 2.553 111 F HA 0.441 4.968 4.527 -0.000 0.000 0.356 111 F C 1.923 177.818 175.800 0.158 0.000 1.142 111 F CA -0.865 57.250 58.000 0.193 0.000 1.322 111 F CB -0.076 39.056 39.000 0.219 0.000 1.126 111 F HN 0.812 nan 8.300 nan 0.000 0.599 112 A N 2.726 125.745 122.820 0.331 0.000 1.917 112 A HA -0.146 4.174 4.320 -0.000 0.000 0.219 112 A C 2.231 179.904 177.584 0.148 0.000 1.182 112 A CA 2.097 54.241 52.037 0.178 0.000 0.633 112 A CB -1.256 17.804 19.000 0.100 0.000 0.819 112 A HN 0.837 nan 8.150 nan 0.000 0.448 113 A N -0.568 122.354 122.820 0.169 0.000 1.972 113 A HA -0.067 4.253 4.320 -0.000 0.000 0.219 113 A C 2.394 180.057 177.584 0.132 0.000 1.169 113 A CA 2.384 54.496 52.037 0.125 0.000 0.635 113 A CB -1.233 17.845 19.000 0.131 0.000 0.810 113 A HN 0.835 nan 8.150 nan 0.000 0.446 114 T N -2.030 112.632 114.554 0.181 0.000 2.904 114 T HA 0.033 4.383 4.350 -0.000 0.000 0.267 114 T C 1.791 176.571 174.700 0.135 0.000 1.059 114 T CA 1.228 63.417 62.100 0.148 0.000 1.137 114 T CB -0.438 68.518 68.868 0.147 0.000 0.879 114 T HN 0.294 nan 8.240 nan 0.000 0.467 115 L N 0.285 121.598 121.223 0.151 0.000 2.109 115 L HA 0.040 4.379 4.340 -0.000 0.000 0.207 115 L C 3.114 180.066 176.870 0.136 0.000 1.086 115 L CA 1.171 56.099 54.840 0.145 0.000 0.760 115 L CB -0.563 41.577 42.059 0.134 0.000 0.910 115 L HN 0.274 nan 8.230 nan 0.000 0.437 116 Q N 0.351 120.201 119.800 0.083 0.000 2.079 116 Q HA -0.177 4.163 4.340 -0.000 0.000 0.200 116 Q C 2.381 178.388 176.000 0.013 0.000 0.974 116 Q CA 2.274 58.069 55.803 -0.012 0.000 0.840 116 Q CB -0.110 28.581 28.738 -0.078 0.000 0.898 116 Q HN 0.517 nan 8.270 nan 0.000 0.430 117 S N -2.255 113.474 115.700 0.048 0.000 2.446 117 S HA 0.197 4.667 4.470 -0.000 0.000 0.225 117 S C 1.609 176.258 174.600 0.082 0.000 1.016 117 S CA 0.720 58.954 58.200 0.057 0.000 0.943 117 S CB 0.066 63.297 63.200 0.051 0.000 0.786 117 S HN 0.696 nan 8.310 nan 0.000 0.508 118 G N 0.255 109.111 108.800 0.093 0.000 2.195 118 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.246 118 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.246 118 G C -0.129 174.811 174.900 0.067 0.000 0.984 118 G CA 0.267 45.417 45.100 0.082 0.000 0.633 118 G HN 0.631 nan 8.290 nan 0.000 0.525 119 Q N -0.786 119.054 119.800 0.067 0.000 2.451 119 Q HA 0.598 4.938 4.340 -0.000 0.000 0.281 119 Q C -0.511 175.528 176.000 0.066 0.000 1.099 119 Q CA -0.965 54.873 55.803 0.058 0.000 0.806 119 Q CB 2.955 31.721 28.738 0.048 0.000 1.419 119 Q HN 0.173 nan 8.270 nan 0.000 0.427 120 V N 3.123 123.070 119.914 0.056 0.000 2.356 120 V HA 0.026 4.146 4.120 -0.000 0.000 0.258 120 V C 0.411 176.537 176.094 0.053 0.000 1.065 120 V CA -0.309 62.023 62.300 0.054 0.000 0.935 120 V CB -0.050 31.794 31.823 0.035 0.000 1.061 120 V HN 0.816 nan 8.190 nan 0.000 0.484 121 N N 4.664 123.404 118.700 0.067 0.000 2.702 121 N HA -0.238 4.502 4.740 -0.000 0.000 0.261 121 N C 1.307 176.844 175.510 0.045 0.000 0.965 121 N CA 1.436 54.522 53.050 0.060 0.000 0.795 121 N CB -0.961 37.561 38.487 0.058 0.000 0.909 121 N HN 1.359 nan 8.380 nan 0.000 0.546 122 G N -0.637 108.189 108.800 0.044 0.000 2.200 122 G HA2 -0.375 3.585 3.960 -0.000 0.000 0.267 122 G HA3 -0.375 3.585 3.960 -0.000 0.000 0.267 122 G C 0.990 175.909 174.900 0.031 0.000 0.993 122 G CA 1.129 46.250 45.100 0.036 0.000 0.701 122 G HN 0.644 nan 8.290 nan 0.000 0.524 123 K N -0.996 119.423 120.400 0.032 0.000 2.387 123 K HA 0.195 4.515 4.320 -0.000 0.000 0.197 123 K C 0.407 177.023 176.600 0.026 0.000 1.127 123 K CA 0.492 56.795 56.287 0.027 0.000 0.950 123 K CB 0.491 33.007 32.500 0.027 0.000 1.017 123 K HN 0.339 nan 8.250 nan 0.000 0.519 124 E N 0.370 120.588 120.200 0.030 0.000 2.366 124 E HA 0.306 4.656 4.350 -0.000 0.000 0.278 124 E C -2.898 173.721 176.600 0.033 0.000 0.923 124 E CA -2.523 53.894 56.400 0.029 0.000 0.761 124 E CB 1.759 31.476 29.700 0.029 0.000 1.231 124 E HN -0.202 nan 8.360 nan 0.000 0.443 125 P HA 0.047 nan 4.420 nan 0.000 0.268 125 P C -0.360 176.964 177.300 0.040 0.000 1.204 125 P CA 0.177 63.297 63.100 0.033 0.000 0.768 125 P CB 0.283 31.998 31.700 0.026 0.000 0.842 126 T N 3.006 117.590 114.554 0.050 0.000 2.916 126 T HA 0.231 4.580 4.350 -0.000 0.000 0.303 126 T C 0.223 174.957 174.700 0.056 0.000 1.025 126 T CA 0.413 62.550 62.100 0.062 0.000 1.142 126 T CB -0.295 68.624 68.868 0.086 0.000 0.947 126 T HN 0.299 nan 8.240 nan 0.000 0.544 127 T N 3.122 117.709 114.554 0.055 0.000 2.840 127 T HA 0.401 4.751 4.350 -0.000 0.000 0.287 127 T C -0.072 174.655 174.700 0.045 0.000 0.991 127 T CA -0.618 61.507 62.100 0.042 0.000 0.964 127 T CB 1.094 69.981 68.868 0.032 0.000 0.954 127 T HN 0.337 nan 8.240 nan 0.000 0.438 128 V N 5.130 125.061 119.914 0.028 0.000 2.488 128 V HA 0.325 4.445 4.120 -0.000 0.000 0.277 128 V C 0.099 176.178 176.094 -0.025 0.000 1.046 128 V CA -0.588 61.699 62.300 -0.023 0.000 0.986 128 V CB 0.633 32.383 31.823 -0.121 0.000 0.989 128 V HN 0.722 nan 8.190 nan 0.000 0.475 129 L N 5.879 127.082 121.223 -0.033 0.000 2.265 129 L HA 0.548 4.888 4.340 -0.000 0.000 0.289 129 L C -0.330 176.495 176.870 -0.074 0.000 1.033 129 L CA -0.383 54.439 54.840 -0.030 0.000 0.814 129 L CB 1.633 43.688 42.059 -0.007 0.000 1.203 129 L HN 0.466 nan 8.230 nan 0.000 0.423 130 V N 3.918 123.784 119.914 -0.080 0.000 2.384 130 V HA 0.805 4.924 4.120 -0.000 0.000 0.287 130 V C -0.053 175.976 176.094 -0.108 0.000 1.020 130 V CA -0.234 61.974 62.300 -0.154 0.000 0.850 130 V CB 1.614 33.310 31.823 -0.212 0.000 0.987 130 V HN 0.816 nan 8.190 nan 0.000 0.436 131 A N 4.773 127.526 122.820 -0.113 0.000 2.340 131 A HA 1.043 5.363 4.320 -0.000 0.000 0.331 131 A C 0.136 177.668 177.584 -0.086 0.000 1.140 131 A CA 0.050 52.043 52.037 -0.074 0.000 0.801 131 A CB 1.669 20.640 19.000 -0.047 0.000 1.234 131 A HN 1.924 nan 8.150 nan 0.000 0.469 132 G N 0.344 109.109 108.800 -0.059 0.000 2.404 132 G HA2 0.351 4.311 3.960 -0.000 0.000 0.298 132 G HA3 0.351 4.311 3.960 -0.000 0.000 0.298 132 G C -0.351 174.531 174.900 -0.030 0.000 1.577 132 G CA -0.597 44.472 45.100 -0.052 0.000 0.847 132 G HN 0.441 nan 8.290 nan 0.000 0.598 133 N N -0.298 118.389 118.700 -0.021 0.000 2.270 133 N HA -0.014 4.726 4.740 -0.000 0.000 0.181 133 N C 0.075 175.580 175.510 -0.008 0.000 1.016 133 N CA 0.928 53.971 53.050 -0.012 0.000 0.870 133 N CB 0.238 38.720 38.487 -0.008 0.000 0.979 133 N HN 0.632 nan 8.380 nan 0.000 0.431 134 D N 0.396 120.792 120.400 -0.007 0.000 2.329 134 D HA 0.135 4.775 4.640 -0.000 0.000 0.232 134 D C 0.187 176.490 176.300 0.004 0.000 1.088 134 D CA -0.405 53.595 54.000 0.000 0.000 0.835 134 D CB 0.892 41.694 40.800 0.004 0.000 1.078 134 D HN -0.146 nan 8.370 nan 0.000 0.495 135 D N 1.358 121.762 120.400 0.007 0.000 2.144 135 D HA -0.124 4.516 4.640 -0.000 0.000 0.200 135 D C 1.688 178.002 176.300 0.023 0.000 0.978 135 D CA 0.834 54.842 54.000 0.012 0.000 0.833 135 D CB 0.102 40.908 40.800 0.010 0.000 0.961 135 D HN 0.295 nan 8.370 nan 0.000 0.470 136 S N 0.380 116.092 115.700 0.022 0.000 2.382 136 S HA -0.140 4.330 4.470 -0.000 0.000 0.228 136 S C 2.080 176.705 174.600 0.041 0.000 1.027 136 S CA 1.079 59.296 58.200 0.028 0.000 0.991 136 S CB -0.191 63.022 63.200 0.023 0.000 0.823 136 S HN 0.376 nan 8.310 nan 0.000 0.469 137 A N 1.818 124.659 122.820 0.036 0.000 1.898 137 A HA -0.107 4.213 4.320 -0.000 0.000 0.216 137 A C 2.046 179.678 177.584 0.079 0.000 1.181 137 A CA 1.382 53.448 52.037 0.049 0.000 0.620 137 A CB -0.420 18.595 19.000 0.025 0.000 0.819 137 A HN 0.432 nan 8.150 nan 0.000 0.442 138 K N -0.641 119.791 120.400 0.053 0.000 2.097 138 K HA -0.146 4.174 4.320 -0.000 0.000 0.206 138 K C 2.433 179.122 176.600 0.147 0.000 1.049 138 K CA 1.588 57.924 56.287 0.081 0.000 0.933 138 K CB -0.215 32.302 32.500 0.028 0.000 0.717 138 K HN 0.490 nan 8.250 nan 0.000 0.442 139 Q N 0.281 120.139 119.800 0.096 0.000 2.119 139 Q HA -0.127 4.213 4.340 -0.000 0.000 0.201 139 Q C 2.127 178.184 176.000 0.094 0.000 0.972 139 Q CA 1.528 57.382 55.803 0.085 0.000 0.847 139 Q CB -0.289 28.481 28.738 0.052 0.000 0.903 139 Q HN 0.415 nan 8.270 nan 0.000 0.433 140 R N -0.589 119.971 120.500 0.101 0.000 2.073 140 R HA -0.126 4.214 4.340 -0.000 0.000 0.234 140 R C 2.171 178.549 176.300 0.130 0.000 1.134 140 R CA 1.772 57.927 56.100 0.092 0.000 0.952 140 R CB -0.476 29.872 30.300 0.079 0.000 0.850 140 R HN 0.455 nan 8.270 nan 0.000 0.433 141 F N 1.333 121.308 119.950 0.041 0.000 2.095 141 F HA -0.218 4.309 4.527 -0.000 0.000 0.298 141 F C 2.025 177.877 175.800 0.088 0.000 1.104 141 F CA 2.286 60.337 58.000 0.085 0.000 1.232 141 F CB -0.584 38.456 39.000 0.068 0.000 0.987 141 F HN -0.013 nan 8.300 nan 0.000 0.475 142 T N 0.433 115.054 114.554 0.112 0.000 2.720 142 T HA -0.244 4.106 4.350 -0.000 0.000 0.268 142 T C 1.904 176.569 174.700 -0.057 0.000 1.037 142 T CA 1.719 63.816 62.100 -0.004 0.000 1.144 142 T CB -0.369 68.553 68.868 0.089 0.000 0.864 142 T HN 0.143 nan 8.240 nan 0.000 0.444 143 R N 1.927 122.426 120.500 -0.001 0.000 2.096 143 R HA 0.117 4.457 4.340 -0.000 0.000 0.235 143 R C 2.312 178.628 176.300 0.026 0.000 1.127 143 R CA 1.676 57.784 56.100 0.013 0.000 0.968 143 R CB -1.016 29.305 30.300 0.034 0.000 0.861 143 R HN 0.327 nan 8.270 nan 0.000 0.440 144 A N 0.148 122.964 122.820 -0.007 0.000 2.024 144 A HA -0.056 4.263 4.320 -0.000 0.000 0.220 144 A C 1.942 179.577 177.584 0.085 0.000 1.164 144 A CA 1.374 53.415 52.037 0.007 0.000 0.643 144 A CB -0.392 18.588 19.000 -0.034 0.000 0.806 144 A HN 0.376 nan 8.150 nan 0.000 0.451 145 L N -1.224 119.917 121.223 -0.136 0.000 2.607 145 L HA 0.154 4.494 4.340 -0.000 0.000 0.228 145 L C 2.558 179.364 176.870 -0.107 0.000 1.123 145 L CA 0.321 55.022 54.840 -0.232 0.000 0.890 145 L CB -0.139 41.671 42.059 -0.416 0.000 1.103 145 L HN 0.384 nan 8.230 nan 0.000 0.468 146 A N 0.250 123.049 122.820 -0.035 0.000 1.917 146 A HA -0.231 4.089 4.320 -0.000 0.000 0.219 146 A C 1.682 179.249 177.584 -0.029 0.000 1.182 146 A CA 1.991 54.014 52.037 -0.023 0.000 0.633 146 A CB -0.273 18.729 19.000 0.004 0.000 0.819 146 A HN 0.324 nan 8.150 nan 0.000 0.448 147 D N -0.301 120.082 120.400 -0.029 0.000 2.340 147 D HA 0.075 4.715 4.640 -0.000 0.000 0.220 147 D C 0.994 177.254 176.300 -0.067 0.000 1.039 147 D CA 0.772 54.743 54.000 -0.049 0.000 0.866 147 D CB -0.006 40.755 40.800 -0.066 0.000 0.913 147 D HN 0.532 nan 8.370 nan 0.000 0.523 148 S N 0.473 116.124 115.700 -0.082 0.000 2.669 148 S HA 0.348 4.818 4.470 -0.000 0.000 0.270 148 S C -1.717 172.847 174.600 -0.060 0.000 1.225 148 S CA -0.942 57.198 58.200 -0.099 0.000 0.991 148 S CB 2.041 65.152 63.200 -0.148 0.000 0.987 148 S HN -0.165 nan 8.310 nan 0.000 0.552 149 P HA 0.203 nan 4.420 nan 0.000 0.245 149 P C -0.148 177.151 177.300 -0.001 0.000 1.212 149 P CA 0.115 63.209 63.100 -0.010 0.000 0.774 149 P CB -0.132 31.576 31.700 0.012 0.000 0.999 150 L N 0.638 121.855 121.223 -0.011 0.000 2.380 150 L HA 0.190 4.530 4.340 -0.000 0.000 0.273 150 L C 1.020 177.888 176.870 -0.005 0.000 1.138 150 L CA -0.453 54.392 54.840 0.007 0.000 0.832 150 L CB 0.305 42.372 42.059 0.013 0.000 1.124 150 L HN -0.130 nan 8.230 nan 0.000 0.454 151 E N 2.453 122.659 120.200 0.010 0.000 2.343 151 E HA 0.395 4.745 4.350 -0.000 0.000 0.269 151 E C -0.768 175.835 176.600 0.005 0.000 1.047 151 E CA -0.317 56.086 56.400 0.006 0.000 0.874 151 E CB 2.222 31.929 29.700 0.013 0.000 1.033 151 E HN 0.213 nan 8.360 nan 0.000 0.409 152 V N 2.650 122.566 119.914 0.004 0.000 2.638 152 V HA 0.379 4.499 4.120 -0.000 0.000 0.306 152 V C -0.214 175.892 176.094 0.020 0.000 1.052 152 V CA -0.827 61.483 62.300 0.015 0.000 0.885 152 V CB 1.932 33.769 31.823 0.023 0.000 0.999 152 V HN 0.491 nan 8.190 nan 0.000 0.424 153 K N 1.720 122.131 120.400 0.018 0.000 2.375 153 K HA 0.463 4.783 4.320 -0.000 0.000 0.249 153 K C -1.288 175.317 176.600 0.008 0.000 0.942 153 K CA -0.950 55.344 56.287 0.012 0.000 0.806 153 K CB 2.391 34.894 32.500 0.005 0.000 1.227 153 K HN 0.698 nan 8.250 nan 0.000 0.430 154 D N 1.654 122.058 120.400 0.006 0.000 2.352 154 D HA 0.149 4.789 4.640 -0.000 0.000 0.245 154 D C 0.416 176.710 176.300 -0.010 0.000 1.224 154 D CA -0.066 53.933 54.000 -0.001 0.000 0.879 154 D CB 1.263 42.065 40.800 0.004 0.000 1.057 154 D HN 0.608 nan 8.370 nan 0.000 0.491 155 A N 3.062 125.870 122.820 -0.020 0.000 2.206 155 A HA 0.494 4.814 4.320 -0.000 0.000 0.211 155 A C 1.259 178.831 177.584 -0.020 0.000 1.158 155 A CA 0.864 52.888 52.037 -0.021 0.000 0.761 155 A CB -0.480 18.505 19.000 -0.026 0.000 0.801 155 A HN 0.907 nan 8.150 nan 0.000 0.473 156 G N -0.755 108.033 108.800 -0.020 0.000 2.396 156 G HA2 -0.009 3.950 3.960 -0.000 0.000 0.254 156 G HA3 -0.009 3.950 3.960 -0.000 0.000 0.254 156 G C -0.718 174.170 174.900 -0.020 0.000 1.248 156 G CA -0.495 44.595 45.100 -0.017 0.000 1.033 156 G HN 0.240 nan 8.290 nan 0.000 0.502 157 K N -0.523 119.867 120.400 -0.016 0.000 2.132 157 K HA 0.402 4.722 4.320 -0.000 0.000 0.240 157 K C 1.601 178.190 176.600 -0.018 0.000 1.036 157 K CA -0.586 55.691 56.287 -0.016 0.000 0.888 157 K CB 0.608 33.102 32.500 -0.011 0.000 1.071 157 K HN 0.489 nan 8.250 nan 0.000 0.502 158 L N 1.912 123.125 121.223 -0.017 0.000 2.265 158 L HA -0.139 4.201 4.340 -0.000 0.000 0.215 158 L C 2.255 179.119 176.870 -0.011 0.000 1.117 158 L CA 1.738 56.568 54.840 -0.017 0.000 0.782 158 L CB -0.399 41.652 42.059 -0.013 0.000 0.914 158 L HN 0.611 nan 8.230 nan 0.000 0.441 159 K N -0.861 119.534 120.400 -0.009 0.000 2.113 159 K HA -0.212 4.108 4.320 -0.000 0.000 0.208 159 K C 1.899 178.495 176.600 -0.007 0.000 1.047 159 K CA 1.180 57.464 56.287 -0.006 0.000 0.928 159 K CB 0.008 32.504 32.500 -0.006 0.000 0.716 159 K HN 0.201 nan 8.250 nan 0.000 0.446 160 R N -0.130 120.364 120.500 -0.009 0.000 2.316 160 R HA -0.010 4.330 4.340 -0.000 0.000 0.202 160 R C 1.938 178.235 176.300 -0.006 0.000 1.029 160 R CA 0.816 56.910 56.100 -0.009 0.000 1.018 160 R CB -0.456 29.836 30.300 -0.013 0.000 0.888 160 R HN 0.287 nan 8.270 nan 0.000 0.471 161 A N 1.234 124.050 122.820 -0.006 0.000 2.024 161 A HA -0.194 4.126 4.320 -0.000 0.000 0.220 161 A C 2.258 179.846 177.584 0.007 0.000 1.164 161 A CA 1.318 53.355 52.037 0.000 0.000 0.643 161 A CB -0.473 18.527 19.000 0.000 0.000 0.806 161 A HN 0.252 nan 8.150 nan 0.000 0.451 162 R N -0.200 120.301 120.500 0.003 0.000 2.083 162 R HA -0.214 4.126 4.340 -0.000 0.000 0.237 162 R C 1.801 178.111 176.300 0.017 0.000 1.137 162 R CA 2.066 58.169 56.100 0.005 0.000 0.951 162 R CB -0.236 30.065 30.300 0.002 0.000 0.851 162 R HN 0.494 nan 8.270 nan 0.000 0.434 163 E N 0.541 120.748 120.200 0.012 0.000 2.107 163 E HA -0.092 4.258 4.350 -0.000 0.000 0.191 163 E C 1.966 178.584 176.600 0.029 0.000 0.982 163 E CA 0.936 57.345 56.400 0.015 0.000 0.809 163 E CB -0.101 29.598 29.700 -0.000 0.000 0.756 163 E HN 0.338 nan 8.360 nan 0.000 0.459 164 L N 0.650 121.890 121.223 0.027 0.000 2.046 164 L HA -0.206 4.134 4.340 -0.000 0.000 0.208 164 L C 2.211 179.126 176.870 0.074 0.000 1.077 164 L CA 1.387 56.254 54.840 0.045 0.000 0.747 164 L CB -0.349 41.729 42.059 0.031 0.000 0.896 164 L HN 0.181 nan 8.230 nan 0.000 0.432 165 E N 0.200 120.436 120.200 0.061 0.000 2.106 165 E HA -0.086 4.264 4.350 -0.000 0.000 0.192 165 E C 1.221 177.900 176.600 0.130 0.000 0.984 165 E CA 0.555 56.998 56.400 0.070 0.000 0.806 165 E CB -0.041 29.668 29.700 0.015 0.000 0.750 165 E HN 0.487 nan 8.360 nan 0.000 0.458 174 L N 1.829 123.042 121.223 -0.018 0.000 2.083 174 L HA 0.222 4.562 4.340 -0.000 0.000 0.209 174 L C 3.254 180.022 176.870 -0.170 0.000 1.083 174 L CA 1.801 56.597 54.840 -0.074 0.000 0.752 174 L CB -0.613 41.405 42.059 -0.069 0.000 0.899 174 L HN 0.568 nan 8.230 nan 0.000 0.433 175 A N -0.058 122.561 122.820 -0.335 0.000 1.897 175 A HA -0.081 4.239 4.320 -0.000 0.000 0.215 175 A C 2.509 179.841 177.584 -0.421 0.000 1.181 175 A CA 1.454 53.053 52.037 -0.731 0.000 0.620 175 A CB -0.605 17.235 19.000 -1.934 0.000 0.821 175 A HN 0.372 nan 8.150 nan 0.000 0.443 176 A N 0.239 122.971 122.820 -0.147 0.000 1.969 176 A HA -0.034 4.286 4.320 -0.000 0.000 0.218 176 A C 2.242 179.795 177.584 -0.052 0.000 1.169 176 A CA 1.992 54.038 52.037 0.015 0.000 0.635 176 A CB -0.685 18.240 19.000 -0.126 0.000 0.810 176 A HN 1.007 nan 8.150 nan 0.000 0.445 177 S N -1.166 114.501 115.700 -0.055 0.000 2.605 177 S HA 0.214 4.684 4.470 -0.000 0.000 0.217 177 S C 0.258 174.832 174.600 -0.043 0.000 0.958 177 S CA 0.570 58.745 58.200 -0.043 0.000 0.919 177 S CB -0.401 62.782 63.200 -0.029 0.000 0.780 177 S HN 0.574 nan 8.310 nan 0.000 0.507 178 E N 0.150 120.316 120.200 -0.058 0.000 2.791 178 E HA -0.270 4.080 4.350 -0.000 0.000 0.271 178 E C 0.603 177.174 176.600 -0.049 0.000 1.044 178 E CA 0.881 57.251 56.400 -0.049 0.000 0.814 178 E CB -1.876 27.815 29.700 -0.015 0.000 1.400 178 E HN 0.741 nan 8.360 nan 0.000 0.423 179 Q N -0.371 119.392 119.800 -0.062 0.000 2.398 179 Q HA 0.143 4.483 4.340 -0.000 0.000 0.204 179 Q C 1.267 177.238 176.000 -0.048 0.000 0.932 179 Q CA 1.049 56.827 55.803 -0.042 0.000 0.916 179 Q CB 0.294 29.014 28.738 -0.029 0.000 1.024 179 Q HN 0.572 nan 8.270 nan 0.000 0.504 180 I N -4.858 115.658 120.570 -0.089 0.000 3.174 180 I HA 0.735 4.905 4.170 -0.000 0.000 0.313 180 I C -0.226 175.809 176.117 -0.136 0.000 1.155 180 I CA -1.528 59.718 61.300 -0.090 0.000 0.977 180 I CB 1.645 39.581 38.000 -0.107 0.000 1.248 180 I HN -0.192 nan 8.210 nan 0.000 0.453 181 G N 0.609 109.364 108.800 -0.076 0.000 2.488 181 G HA2 0.365 4.325 3.960 -0.000 0.000 0.318 181 G HA3 0.365 4.325 3.960 -0.000 0.000 0.318 181 G C -0.941 173.921 174.900 -0.062 0.000 1.188 181 G CA -0.630 44.436 45.100 -0.057 0.000 0.944 181 G HN 0.861 nan 8.290 nan 0.000 0.495 182 W N -0.540 120.738 121.300 -0.036 0.000 3.077 182 W HA 0.119 4.779 4.660 -0.000 0.000 0.245 182 W C 2.331 178.857 176.519 0.010 0.000 1.316 182 W CA 0.860 58.074 57.345 -0.218 0.000 1.537 182 W CB 0.374 29.636 29.460 -0.329 0.000 1.131 182 W HN 0.598 nan 8.180 nan 0.000 0.695 183 T N -3.993 110.718 114.554 0.263 0.000 3.054 183 T HA 0.417 4.767 4.350 -0.000 0.000 0.255 183 T C 1.013 175.841 174.700 0.213 0.000 1.035 183 T CA 0.331 62.571 62.100 0.233 0.000 0.941 183 T CB 0.047 69.000 68.868 0.142 0.000 1.026 183 T HN -0.023 nan 8.240 nan 0.000 0.533 184 G N 0.125 109.056 108.800 0.219 0.000 3.134 184 G HA2 0.725 4.685 3.960 -0.000 0.000 0.158 184 G HA3 0.725 4.685 3.960 -0.000 0.000 0.158 184 G C 0.397 175.305 174.900 0.013 0.000 1.334 184 G CA -0.298 44.864 45.100 0.103 0.000 1.001 184 G HN 1.083 nan 8.290 nan 0.000 0.600 185 G N -1.754 106.956 108.800 -0.150 0.000 2.306 185 G HA2 0.251 4.211 3.960 -0.000 0.000 0.262 185 G HA3 0.251 4.211 3.960 -0.000 0.000 0.262 185 G C -1.117 173.599 174.900 -0.306 0.000 1.263 185 G CA -0.567 44.235 45.100 -0.497 0.000 1.088 185 G HN 0.714 nan 8.290 nan 0.000 0.489 186 F N 2.181 122.023 119.950 -0.180 0.000 2.413 186 F HA 0.670 5.197 4.527 -0.000 0.000 0.359 186 F C 1.113 176.868 175.800 -0.075 0.000 1.122 186 F CA -0.440 57.495 58.000 -0.107 0.000 1.160 186 F CB 0.916 39.855 39.000 -0.102 0.000 1.146 186 F HN 0.802 nan 8.300 nan 0.000 0.514 187 A N 3.298 126.195 122.820 0.129 0.000 2.331 187 A HA 0.619 4.939 4.320 -0.000 0.000 0.283 187 A C -0.423 177.198 177.584 0.062 0.000 1.142 187 A CA -0.600 51.480 52.037 0.072 0.000 0.812 187 A CB 0.456 19.486 19.000 0.051 0.000 1.074 187 A HN 0.510 nan 8.150 nan 0.000 0.497 188 V N 4.050 123.990 119.914 0.044 0.000 2.334 188 V HA 0.258 4.378 4.120 -0.000 0.000 0.267 188 V C -0.126 175.977 176.094 0.016 0.000 1.040 188 V CA -0.305 62.010 62.300 0.024 0.000 0.866 188 V CB 0.675 32.511 31.823 0.022 0.000 1.019 188 V HN 0.565 nan 8.190 nan 0.000 0.468 189 V N 5.960 125.879 119.914 0.009 0.000 2.398 189 V HA 0.360 4.480 4.120 -0.000 0.000 0.286 189 V C 0.572 176.666 176.094 0.000 0.000 1.026 189 V CA -0.941 61.363 62.300 0.007 0.000 0.868 189 V CB 1.375 33.202 31.823 0.007 0.000 0.982 189 V HN 0.790 nan 8.190 nan 0.000 0.443 190 K N 0.000 120.401 120.400 0.002 0.000 2.780 190 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 190 K CA 0.000 56.286 56.287 -0.001 0.000 0.838 190 K CB 0.000 32.501 32.500 0.001 0.000 1.064 190 K HN 0.000 nan 8.250 nan 0.000 0.543