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 2otw_1_D DATA FIRST_RESID 1 DATA SEQUENCE QVQLQESGGG LVQPGGSLKL ScAASGFTFR DYYMYWVRQT PEKRLEWVAF DATA SEQUENCE ISNGGGSTYY PDTVKGRFTI SRDNAKNTLY LQMSRLKSED TAMYYcARGR DATA SEQUENCE GYVWFAYWGQ GTTVTVSS 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.975 176.000 -0.042 0.000 1.003 1 Q CA 0.000 55.794 55.803 -0.015 0.000 1.022 1 Q CB 0.000 28.744 28.738 0.011 0.000 1.108 2 V N 3.809 123.631 119.914 -0.154 0.000 2.470 2 V HA 0.199 4.319 4.120 -0.000 0.000 0.276 2 V C -0.098 175.964 176.094 -0.054 0.000 1.040 2 V CA 0.372 62.538 62.300 -0.222 0.000 1.008 2 V CB 1.187 32.464 31.823 -0.909 0.000 0.990 2 V HN 0.677 nan 8.190 nan 0.000 0.477 3 Q N 4.569 124.408 119.800 0.065 0.000 2.321 3 Q HA 0.703 5.043 4.340 -0.000 0.000 0.270 3 Q C -1.486 174.580 176.000 0.109 0.000 1.032 3 Q CA -0.569 55.278 55.803 0.074 0.000 0.784 3 Q CB 2.208 30.971 28.738 0.042 0.000 1.264 3 Q HN 0.670 nan 8.270 nan 0.000 0.448 4 L N 2.508 123.793 121.223 0.104 0.000 2.409 4 L HA 0.521 4.860 4.340 -0.000 0.000 0.272 4 L C -0.900 176.022 176.870 0.086 0.000 0.980 4 L CA -0.535 54.361 54.840 0.093 0.000 0.826 4 L CB 2.217 44.344 42.059 0.113 0.000 1.268 4 L HN 0.499 nan 8.230 nan 0.000 0.407 5 Q N 2.336 122.166 119.800 0.051 0.000 2.290 5 Q HA 0.397 4.736 4.340 -0.000 0.000 0.269 5 Q C -1.229 174.815 176.000 0.073 0.000 1.016 5 Q CA -0.667 55.178 55.803 0.069 0.000 0.754 5 Q CB 2.300 31.066 28.738 0.047 0.000 1.247 5 Q HN 0.542 nan 8.270 nan 0.000 0.451 6 E N 0.880 121.155 120.200 0.125 0.000 2.314 6 E HA 0.600 4.949 4.350 -0.000 0.000 0.262 6 E C -0.751 175.929 176.600 0.132 0.000 1.093 6 E CA -0.234 56.272 56.400 0.177 0.000 0.908 6 E CB 1.491 31.362 29.700 0.285 0.000 1.091 6 E HN 0.607 nan 8.360 nan 0.000 0.425 7 S N -1.255 114.527 115.700 0.137 0.000 2.615 7 S HA 0.660 5.130 4.470 -0.000 0.000 0.268 7 S C 0.487 175.125 174.600 0.063 0.000 1.146 7 S CA -0.462 57.788 58.200 0.082 0.000 0.818 7 S CB 1.247 64.484 63.200 0.062 0.000 1.111 7 S HN 1.055 nan 8.310 nan 0.000 0.465 8 G N -0.434 108.381 108.800 0.025 0.000 2.218 8 G HA2 0.075 4.035 3.960 -0.000 0.000 0.216 8 G HA3 0.075 4.035 3.960 -0.000 0.000 0.216 8 G C 0.746 175.615 174.900 -0.051 0.000 0.994 8 G CA 0.185 45.279 45.100 -0.012 0.000 0.637 8 G HN 1.677 nan 8.290 nan 0.000 0.505 9 G N -0.157 108.619 108.800 -0.040 0.000 2.667 9 G HA2 0.720 4.679 3.960 -0.000 0.000 0.250 9 G HA3 0.720 4.679 3.960 -0.000 0.000 0.250 9 G C 0.600 175.478 174.900 -0.037 0.000 1.212 9 G CA 0.981 46.048 45.100 -0.056 0.000 0.874 9 G HN 1.714 nan 8.290 nan 0.000 0.561 10 G N -1.329 107.449 108.800 -0.037 0.000 2.323 10 G HA2 0.379 4.338 3.960 -0.000 0.000 0.291 10 G HA3 0.379 4.338 3.960 -0.000 0.000 0.291 10 G C -1.130 173.757 174.900 -0.021 0.000 1.278 10 G CA -1.048 44.038 45.100 -0.023 0.000 0.860 10 G HN 0.742 nan 8.290 nan 0.000 0.504 11 L N 0.727 121.941 121.223 -0.016 0.000 2.326 11 L HA 0.687 5.027 4.340 -0.000 0.000 0.278 11 L C 0.425 177.283 176.870 -0.020 0.000 1.092 11 L CA -0.889 53.945 54.840 -0.011 0.000 0.810 11 L CB 0.950 43.005 42.059 -0.006 0.000 1.153 11 L HN 0.675 nan 8.230 nan 0.000 0.439 12 V N 0.381 120.285 119.914 -0.017 0.000 3.114 12 V HA 0.540 4.660 4.120 -0.000 0.000 0.308 12 V C -0.879 175.209 176.094 -0.010 0.000 1.168 12 V CA -1.036 61.251 62.300 -0.021 0.000 1.015 12 V CB 1.832 33.633 31.823 -0.037 0.000 1.050 12 V HN 0.803 nan 8.190 nan 0.000 0.433 13 Q N 1.152 120.945 119.800 -0.011 0.000 2.215 13 Q HA 0.586 4.926 4.340 -0.000 0.000 0.256 13 Q C -2.730 173.269 176.000 -0.001 0.000 0.972 13 Q CA -2.010 53.791 55.803 -0.004 0.000 0.889 13 Q CB 1.401 30.135 28.738 -0.006 0.000 1.281 13 Q HN 0.547 nan 8.270 nan 0.000 0.456 14 P HA -0.016 nan 4.420 nan 0.000 0.266 14 P C 0.467 177.768 177.300 0.002 0.000 1.195 14 P CA 1.016 64.121 63.100 0.007 0.000 0.768 14 P CB 0.435 32.139 31.700 0.008 0.000 0.838 15 G N 1.180 109.982 108.800 0.003 0.000 2.234 15 G HA2 -0.181 3.778 3.960 -0.000 0.000 0.260 15 G HA3 -0.181 3.778 3.960 -0.000 0.000 0.260 15 G C 0.673 175.569 174.900 -0.008 0.000 0.987 15 G CA 0.005 45.104 45.100 -0.002 0.000 0.625 15 G HN 0.889 nan 8.290 nan 0.000 0.532 16 G N -0.414 108.380 108.800 -0.011 0.000 2.525 16 G HA2 0.761 4.721 3.960 -0.000 0.000 0.287 16 G HA3 0.761 4.721 3.960 -0.000 0.000 0.287 16 G C 0.197 175.078 174.900 -0.033 0.000 1.350 16 G CA 0.871 45.957 45.100 -0.023 0.000 1.039 16 G HN 1.829 nan 8.290 nan 0.000 0.513 17 S N -1.446 114.222 115.700 -0.053 0.000 2.537 17 S HA 0.707 5.176 4.470 -0.000 0.000 0.270 17 S C -0.848 173.687 174.600 -0.108 0.000 1.142 17 S CA -0.629 57.523 58.200 -0.081 0.000 0.870 17 S CB 1.463 64.620 63.200 -0.072 0.000 1.112 17 S HN 1.535 nan 8.310 nan 0.000 0.466 18 L N -0.901 120.225 121.223 -0.161 0.000 2.491 18 L HA 0.804 5.144 4.340 -0.000 0.000 0.254 18 L C -1.470 175.265 176.870 -0.225 0.000 1.048 18 L CA -1.043 53.695 54.840 -0.171 0.000 0.855 18 L CB 2.116 44.071 42.059 -0.173 0.000 1.466 18 L HN 0.852 nan 8.230 nan 0.000 0.409 19 K N 1.978 122.265 120.400 -0.189 0.000 2.502 19 K HA 0.608 4.927 4.320 -0.000 0.000 0.254 19 K C -1.398 175.115 176.600 -0.145 0.000 0.947 19 K CA -0.635 55.538 56.287 -0.190 0.000 0.834 19 K CB 1.629 34.042 32.500 -0.144 0.000 1.112 19 K HN 0.706 nan 8.250 nan 0.000 0.427 20 L N 1.958 123.046 121.223 -0.225 0.000 2.439 20 L HA 0.385 4.725 4.340 -0.000 0.000 0.261 20 L C 0.130 177.092 176.870 0.153 0.000 1.153 20 L CA -0.504 54.246 54.840 -0.149 0.000 0.808 20 L CB 1.679 43.446 42.059 -0.487 0.000 1.126 20 L HN 0.622 nan 8.230 nan 0.000 0.460 21 S N 0.115 115.964 115.700 0.248 0.000 2.570 21 S HA 0.505 4.975 4.470 -0.000 0.000 0.286 21 S C -1.341 173.414 174.600 0.259 0.000 1.099 21 S CA -0.527 57.839 58.200 0.277 0.000 0.913 21 S CB 2.106 65.428 63.200 0.204 0.000 1.085 21 S HN 0.704 nan 8.310 nan 0.000 0.480 22 c N 3.125 121.765 118.600 0.067 0.000 2.522 22 c HA 0.803 5.373 4.570 -0.000 0.000 0.344 22 c C -0.132 173.849 174.090 -0.181 0.000 1.104 22 c CA -0.439 55.872 56.329 -0.030 0.000 1.317 22 c CB -0.782 41.629 42.510 -0.165 0.000 1.896 22 c HN 0.971 nan 8.230 nan 0.000 0.443 23 A N 4.706 127.442 122.820 -0.141 0.000 2.276 23 A HA 0.788 5.108 4.320 -0.000 0.000 0.300 23 A C 0.319 177.775 177.584 -0.213 0.000 1.235 23 A CA 0.247 52.156 52.037 -0.214 0.000 0.867 23 A CB 0.512 19.433 19.000 -0.132 0.000 1.137 23 A HN 1.814 nan 8.150 nan 0.000 0.527 24 A N 2.404 124.997 122.820 -0.378 0.000 2.306 24 A HA 0.895 5.215 4.320 -0.000 0.000 0.330 24 A C 0.222 177.595 177.584 -0.351 0.000 1.146 24 A CA 0.146 52.000 52.037 -0.305 0.000 0.827 24 A CB 0.836 19.563 19.000 -0.455 0.000 1.178 24 A HN 2.263 nan 8.150 nan 0.000 0.490 25 S N -0.564 114.995 115.700 -0.236 0.000 2.567 25 S HA 0.643 5.113 4.470 -0.000 0.000 0.270 25 S C 0.227 174.776 174.600 -0.086 0.000 1.152 25 S CA 0.290 58.356 58.200 -0.223 0.000 0.835 25 S CB 0.881 64.006 63.200 -0.125 0.000 1.115 25 S HN 2.681 nan 8.310 nan 0.000 0.459 26 G N 0.383 109.132 108.800 -0.084 0.000 2.176 26 G HA2 -0.013 3.947 3.960 -0.000 0.000 0.232 26 G HA3 -0.013 3.947 3.960 -0.000 0.000 0.232 26 G C -0.168 174.819 174.900 0.144 0.000 0.986 26 G CA 0.537 45.659 45.100 0.038 0.000 0.643 26 G HN 2.095 nan 8.290 nan 0.000 0.522 27 F N -2.346 117.554 119.950 -0.082 0.000 2.773 27 F HA 0.707 5.234 4.527 0.000 0.000 0.314 27 F C -0.243 175.576 175.800 0.032 0.000 1.160 27 F CA -0.849 57.114 58.000 -0.061 0.000 0.920 27 F CB 0.574 39.453 39.000 -0.202 0.000 1.323 27 F HN -0.014 nan 8.300 nan 0.000 0.457 28 T N 3.202 117.863 114.554 0.179 0.000 2.863 28 T HA 0.118 4.468 4.350 -0.000 0.000 0.299 28 T C 0.645 175.470 174.700 0.208 0.000 0.973 28 T CA -0.070 62.093 62.100 0.105 0.000 0.994 28 T CB -0.257 68.700 68.868 0.149 0.000 0.961 28 T HN 0.575 nan 8.240 nan 0.000 0.552 29 F N 4.481 124.253 119.950 -0.296 0.000 2.063 29 F HA -0.258 4.268 4.527 -0.001 0.000 0.298 29 F C 2.434 178.290 175.800 0.093 0.000 1.105 29 F CA 1.700 59.596 58.000 -0.173 0.000 1.215 29 F CB -0.092 38.722 39.000 -0.310 0.000 0.972 29 F HN 0.536 nan 8.300 nan 0.000 0.483 30 R N -0.293 120.221 120.500 0.023 0.000 2.341 30 R HA -0.110 4.229 4.340 -0.000 0.000 0.213 30 R C 0.753 177.005 176.300 -0.081 0.000 1.082 30 R CA 1.579 57.627 56.100 -0.088 0.000 1.017 30 R CB -0.776 29.517 30.300 -0.011 0.000 0.860 30 R HN 0.231 nan 8.270 nan 0.000 0.473 31 D N -0.603 119.800 120.400 0.005 0.000 2.339 31 D HA 0.076 4.716 4.640 -0.000 0.000 0.217 31 D C -0.643 175.450 176.300 -0.345 0.000 1.050 31 D CA 0.535 54.453 54.000 -0.137 0.000 0.856 31 D CB 0.178 40.906 40.800 -0.121 0.000 0.922 31 D HN 0.181 nan 8.370 nan 0.000 0.518 32 Y N -0.573 119.638 120.300 -0.149 0.000 2.524 32 Y HA 0.315 4.864 4.550 -0.001 0.000 0.344 32 Y C -0.111 175.668 175.900 -0.202 0.000 1.012 32 Y CA -1.272 56.718 58.100 -0.183 0.000 1.068 32 Y CB 0.877 39.308 38.460 -0.048 0.000 1.249 32 Y HN -0.214 nan 8.280 nan 0.000 0.468 33 Y N 2.422 122.681 120.300 -0.070 0.000 2.346 33 Y HA 0.293 4.843 4.550 -0.000 0.000 0.330 33 Y C 0.125 175.795 175.900 -0.385 0.000 1.178 33 Y CA -0.938 56.964 58.100 -0.330 0.000 1.331 33 Y CB 0.405 38.758 38.460 -0.178 0.000 1.253 33 Y HN 0.305 nan 8.280 nan 0.000 0.529 34 M N 3.379 122.672 119.600 -0.511 0.000 2.535 34 M HA 0.415 4.895 4.480 -0.000 0.000 0.314 34 M C -1.290 174.669 176.300 -0.568 0.000 1.153 34 M CA -1.165 53.914 55.300 -0.368 0.000 0.924 34 M CB 1.862 34.315 32.600 -0.245 0.000 1.710 34 M HN 0.606 nan 8.290 nan 0.000 0.451 35 Y N -0.955 119.372 120.300 0.045 0.000 2.634 35 Y HA 0.602 5.152 4.550 -0.000 0.000 0.340 35 Y C -1.208 174.704 175.900 0.020 0.000 1.058 35 Y CA -0.732 57.515 58.100 0.245 0.000 1.081 35 Y CB 1.879 40.694 38.460 0.592 0.000 1.295 35 Y HN 0.648 nan 8.280 nan 0.000 0.487 36 W N 0.860 122.422 121.300 0.436 0.000 2.839 36 W HA 0.750 5.410 4.660 0.000 0.000 0.334 36 W C -1.672 174.979 176.519 0.220 0.000 1.064 36 W CA -0.681 56.832 57.345 0.280 0.000 1.236 36 W CB 2.035 31.652 29.460 0.262 0.000 1.405 36 W HN 0.152 nan 8.180 nan 0.000 0.478 37 V N 3.923 124.078 119.914 0.400 0.000 2.876 37 V HA 0.642 4.762 4.120 -0.000 0.000 0.312 37 V C -0.318 175.937 176.094 0.268 0.000 1.085 37 V CA -1.302 61.122 62.300 0.207 0.000 0.945 37 V CB 1.972 33.710 31.823 -0.142 0.000 1.017 37 V HN 0.589 nan 8.190 nan 0.000 0.428 38 R N 2.564 123.124 120.500 0.100 0.000 2.854 38 R HA 0.821 5.161 4.340 -0.000 0.000 0.271 38 R C -1.161 175.150 176.300 0.018 0.000 0.994 38 R CA -0.913 55.103 56.100 -0.140 0.000 0.945 38 R CB 2.412 32.306 30.300 -0.678 0.000 1.194 38 R HN 0.671 nan 8.270 nan 0.000 0.476 39 Q N 1.730 121.526 119.800 -0.008 0.000 2.292 39 Q HA 0.244 4.584 4.340 -0.000 0.000 0.270 39 Q C -0.930 175.068 176.000 -0.003 0.000 1.024 39 Q CA -0.674 55.169 55.803 0.066 0.000 0.768 39 Q CB 2.145 30.999 28.738 0.194 0.000 1.250 39 Q HN 0.848 nan 8.270 nan 0.000 0.447 40 T N 0.860 115.417 114.554 0.006 0.000 2.766 40 T HA 0.275 4.625 4.350 -0.000 0.000 0.295 40 T C -1.862 172.851 174.700 0.022 0.000 1.024 40 T CA -1.211 60.894 62.100 0.008 0.000 1.018 40 T CB 0.545 69.423 68.868 0.017 0.000 1.002 40 T HN 0.418 nan 8.240 nan 0.000 0.532 41 P HA -0.065 nan 4.420 nan 0.000 0.216 41 P C 1.200 178.514 177.300 0.024 0.000 1.150 41 P CA 0.901 64.016 63.100 0.025 0.000 0.843 41 P CB 0.001 31.716 31.700 0.025 0.000 0.787 42 E N -0.616 119.597 120.200 0.022 0.000 2.515 42 E HA -0.071 4.278 4.350 -0.000 0.000 0.201 42 E C 0.395 177.008 176.600 0.021 0.000 1.071 42 E CA 0.412 56.824 56.400 0.020 0.000 0.880 42 E CB -0.726 28.985 29.700 0.019 0.000 0.828 42 E HN 0.204 nan 8.360 nan 0.000 0.540 43 K N -0.025 120.391 120.400 0.027 0.000 3.379 43 K HA -0.191 4.128 4.320 -0.000 0.000 0.300 43 K C -0.444 176.176 176.600 0.032 0.000 1.302 43 K CA 0.455 56.761 56.287 0.032 0.000 0.877 43 K CB -1.536 30.978 32.500 0.022 0.000 1.343 43 K HN 0.258 nan 8.250 nan 0.000 0.488 44 R N 1.123 121.644 120.500 0.035 0.000 2.308 44 R HA 0.420 4.760 4.340 -0.000 0.000 0.305 44 R C 0.022 176.358 176.300 0.059 0.000 1.053 44 R CA -0.689 55.435 56.100 0.040 0.000 0.957 44 R CB 0.744 31.065 30.300 0.036 0.000 1.022 44 R HN 0.024 nan 8.270 nan 0.000 0.461 45 L N 2.063 123.331 121.223 0.074 0.000 2.326 45 L HA 0.294 4.633 4.340 -0.000 0.000 0.278 45 L C 0.327 177.272 176.870 0.125 0.000 1.092 45 L CA -0.011 54.898 54.840 0.114 0.000 0.810 45 L CB 0.880 43.017 42.059 0.130 0.000 1.153 45 L HN 0.767 nan 8.230 nan 0.000 0.439 46 E N 3.162 123.447 120.200 0.141 0.000 2.294 46 E HA 0.087 4.437 4.350 -0.000 0.000 0.272 46 E C -1.479 175.249 176.600 0.213 0.000 0.896 46 E CA -0.802 55.695 56.400 0.163 0.000 0.802 46 E CB 1.094 30.856 29.700 0.103 0.000 1.267 46 E HN 0.479 nan 8.360 nan 0.000 0.406 47 W N 6.000 127.393 121.300 0.155 0.000 2.295 47 W HA 0.144 4.804 4.660 0.000 0.000 0.335 47 W C -0.499 176.209 176.519 0.314 0.000 1.351 47 W CA 0.191 57.684 57.345 0.248 0.000 1.273 47 W CB 0.943 30.639 29.460 0.393 0.000 1.214 47 W HN 0.399 nan 8.180 nan 0.000 0.563 48 V N 5.179 124.868 119.914 -0.375 0.000 3.484 48 V HA 0.461 4.581 4.120 -0.000 0.000 0.252 48 V C 0.668 176.547 176.094 -0.358 0.000 1.282 48 V CA 0.797 62.928 62.300 -0.282 0.000 1.104 48 V CB -0.406 31.544 31.823 0.212 0.000 0.868 48 V HN 0.759 nan 8.190 nan 0.000 0.457 49 A N -0.198 122.461 122.820 -0.270 0.000 2.608 49 A HA 0.749 5.069 4.320 -0.000 0.000 0.292 49 A C -1.991 175.990 177.584 0.662 0.000 1.066 49 A CA -0.348 51.762 52.037 0.122 0.000 0.676 49 A CB 1.735 20.961 19.000 0.377 0.000 1.277 49 A HN 0.199 nan 8.150 nan 0.000 0.413 50 F N 0.953 121.079 119.950 0.293 0.000 2.591 50 F HA 0.849 5.376 4.527 -0.001 0.000 0.309 50 F C -1.383 174.320 175.800 -0.161 0.000 1.098 50 F CA -0.779 57.292 58.000 0.119 0.000 0.937 50 F CB 1.461 40.605 39.000 0.239 0.000 1.250 50 F HN 0.724 nan 8.300 nan 0.000 0.447 51 I N 4.626 124.374 120.570 -1.369 0.000 2.644 51 I HA 0.420 4.590 4.170 -0.000 0.000 0.291 51 I C -0.720 174.573 176.117 -1.374 0.000 1.180 51 I CA -0.428 60.220 61.300 -1.087 0.000 1.040 51 I CB 2.151 39.884 38.000 -0.445 0.000 1.255 51 I HN 0.836 nan 8.210 nan 0.000 0.422 52 S N 4.107 119.239 115.700 -0.947 0.000 2.617 52 S HA 0.249 4.719 4.470 -0.000 0.000 0.259 52 S C 0.859 175.335 174.600 -0.207 0.000 1.301 52 S CA -0.166 57.764 58.200 -0.450 0.000 0.984 52 S CB 0.805 63.921 63.200 -0.139 0.000 0.954 52 S HN 0.772 nan 8.310 nan 0.000 0.572 53 N N 1.402 120.094 118.700 -0.013 0.000 2.036 53 N HA -0.069 4.670 4.740 -0.000 0.000 0.199 53 N C 1.653 177.091 175.510 -0.120 0.000 1.036 53 N CA 2.047 55.035 53.050 -0.103 0.000 0.870 53 N CB -0.856 37.584 38.487 -0.078 0.000 1.055 53 N HN 0.843 nan 8.380 nan 0.000 0.436 54 G N -2.293 106.464 108.800 -0.072 0.000 3.042 54 G HA2 0.370 4.330 3.960 -0.000 0.000 0.212 54 G HA3 0.370 4.330 3.960 -0.000 0.000 0.212 54 G C 0.904 175.771 174.900 -0.054 0.000 1.166 54 G CA 0.351 45.419 45.100 -0.053 0.000 0.767 54 G HN 0.590 nan 8.290 nan 0.000 0.546 55 G N -0.796 107.948 108.800 -0.092 0.000 2.176 55 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.253 55 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.253 55 G C 1.339 176.195 174.900 -0.074 0.000 0.979 55 G CA 0.520 45.567 45.100 -0.088 0.000 0.641 55 G HN 1.041 nan 8.290 nan 0.000 0.530 56 G N -0.438 108.326 108.800 -0.059 0.000 2.509 56 G HA2 0.327 4.287 3.960 -0.000 0.000 0.218 56 G HA3 0.327 4.287 3.960 -0.000 0.000 0.218 56 G C 0.616 175.476 174.900 -0.067 0.000 1.124 56 G CA 1.525 46.599 45.100 -0.043 0.000 0.776 56 G HN 1.028 nan 8.290 nan 0.000 0.547 57 S N -0.449 115.185 115.700 -0.110 0.000 2.557 57 S HA 0.605 5.075 4.470 -0.000 0.000 0.291 57 S C -0.443 173.992 174.600 -0.276 0.000 1.116 57 S CA -0.588 57.503 58.200 -0.182 0.000 0.992 57 S CB 2.053 65.219 63.200 -0.056 0.000 1.028 57 S HN 0.431 nan 8.310 nan 0.000 0.484 58 T N 0.728 115.025 114.554 -0.429 0.000 2.916 58 T HA 0.762 5.112 4.350 -0.000 0.000 0.298 58 T C -1.568 172.778 174.700 -0.591 0.000 1.031 58 T CA -0.569 61.304 62.100 -0.377 0.000 0.993 58 T CB 0.804 69.554 68.868 -0.197 0.000 1.045 58 T HN 0.379 nan 8.240 nan 0.000 0.454 59 Y N 0.865 121.144 120.300 -0.035 0.000 2.512 59 Y HA 0.737 5.287 4.550 -0.000 0.000 0.348 59 Y C -0.900 174.897 175.900 -0.171 0.000 0.990 59 Y CA -1.406 56.740 58.100 0.077 0.000 1.033 59 Y CB 2.066 40.709 38.460 0.304 0.000 1.259 59 Y HN 0.783 nan 8.280 nan 0.000 0.461 60 Y N 1.224 121.789 120.300 0.442 0.000 2.597 60 Y HA 0.588 5.137 4.550 -0.000 0.000 0.340 60 Y C -2.544 173.382 175.900 0.043 0.000 1.097 60 Y CA -2.455 55.651 58.100 0.011 0.000 1.037 60 Y CB 1.675 40.147 38.460 0.019 0.000 1.305 60 Y HN 0.328 nan 8.280 nan 0.000 0.463 61 P HA 0.152 nan 4.420 nan 0.000 0.278 61 P C -0.302 177.055 177.300 0.096 0.000 1.258 61 P CA -0.239 62.951 63.100 0.151 0.000 0.811 61 P CB 1.414 33.168 31.700 0.089 0.000 1.063 62 D N 0.029 120.486 120.400 0.096 0.000 2.182 62 D HA -0.131 4.508 4.640 -0.000 0.000 0.201 62 D C 1.765 178.048 176.300 -0.028 0.000 0.986 62 D CA 1.995 56.020 54.000 0.042 0.000 0.847 62 D CB -0.737 40.091 40.800 0.047 0.000 0.942 62 D HN 0.533 nan 8.370 nan 0.000 0.467 63 T N -1.015 113.513 114.554 -0.044 0.000 2.849 63 T HA -0.129 4.221 4.350 -0.000 0.000 0.270 63 T C 1.926 176.483 174.700 -0.237 0.000 1.066 63 T CA 1.579 63.616 62.100 -0.106 0.000 1.130 63 T CB -0.322 68.497 68.868 -0.082 0.000 0.864 63 T HN 0.204 nan 8.240 nan 0.000 0.481 64 V N -3.342 116.393 119.914 -0.299 0.000 3.451 64 V HA 0.464 4.584 4.120 -0.000 0.000 0.288 64 V C 0.537 176.372 176.094 -0.432 0.000 1.502 64 V CA -0.898 61.055 62.300 -0.580 0.000 1.026 64 V CB -0.439 30.792 31.823 -0.987 0.000 0.840 64 V HN 0.249 nan 8.190 nan 0.000 0.437 65 K N 1.357 121.614 120.400 -0.238 0.000 2.489 65 K HA 0.375 4.695 4.320 -0.000 0.000 0.278 65 K C 1.386 177.858 176.600 -0.212 0.000 1.000 65 K CA 1.438 57.594 56.287 -0.219 0.000 1.012 65 K CB 0.242 32.733 32.500 -0.014 0.000 0.903 65 K HN 0.838 nan 8.250 nan 0.000 0.485 66 G N 3.542 112.199 108.800 -0.239 0.000 2.253 66 G HA2 -0.304 3.655 3.960 -0.000 0.000 0.251 66 G HA3 -0.304 3.655 3.960 -0.000 0.000 0.251 66 G C 0.911 175.732 174.900 -0.130 0.000 0.998 66 G CA 0.498 45.512 45.100 -0.144 0.000 0.621 66 G HN 0.714 nan 8.290 nan 0.000 0.524 67 R N -1.365 119.037 120.500 -0.163 0.000 2.194 67 R HA 0.375 4.715 4.340 -0.000 0.000 0.194 67 R C 0.366 176.754 176.300 0.147 0.000 0.985 67 R CA 0.130 56.206 56.100 -0.039 0.000 1.104 67 R CB 0.275 30.529 30.300 -0.078 0.000 1.092 67 R HN 0.239 nan 8.270 nan 0.000 0.555 68 F N 1.294 121.076 119.950 -0.279 0.000 2.379 68 F HA 0.380 4.907 4.527 -0.001 0.000 0.332 68 F C 0.282 175.889 175.800 -0.321 0.000 1.096 68 F CA -0.775 57.073 58.000 -0.253 0.000 1.105 68 F CB 1.719 40.613 39.000 -0.177 0.000 1.189 68 F HN -0.261 nan 8.300 nan 0.000 0.515 69 T N 4.212 118.802 114.554 0.062 0.000 2.949 69 T HA 0.419 4.769 4.350 -0.000 0.000 0.300 69 T C -0.613 174.225 174.700 0.230 0.000 0.988 69 T CA -0.396 61.794 62.100 0.150 0.000 0.993 69 T CB 1.349 70.254 68.868 0.061 0.000 0.984 69 T HN 0.475 nan 8.240 nan 0.000 0.442 70 I N 3.850 124.664 120.570 0.407 0.000 2.385 70 I HA 0.668 4.838 4.170 -0.000 0.000 0.294 70 I C 0.048 176.310 176.117 0.240 0.000 0.988 70 I CA 0.063 61.559 61.300 0.327 0.000 1.265 70 I CB 0.720 38.929 38.000 0.348 0.000 1.388 70 I HN 0.792 nan 8.210 nan 0.000 0.480 71 S N 7.170 123.038 115.700 0.279 0.000 2.685 71 S HA 0.788 5.258 4.470 -0.000 0.000 0.282 71 S C -0.951 173.840 174.600 0.319 0.000 1.159 71 S CA -1.011 57.334 58.200 0.241 0.000 0.833 71 S CB 2.192 65.521 63.200 0.215 0.000 1.151 71 S HN 0.861 nan 8.310 nan 0.000 0.485 72 R N -0.144 120.522 120.500 0.276 0.000 2.643 72 R HA 0.635 4.974 4.340 -0.000 0.000 0.269 72 R C -2.391 174.084 176.300 0.292 0.000 1.037 72 R CA -0.651 55.620 56.100 0.286 0.000 0.894 72 R CB 1.456 31.861 30.300 0.175 0.000 1.238 72 R HN 0.570 nan 8.270 nan 0.000 0.459 73 D N 1.362 121.944 120.400 0.304 0.000 2.464 73 D HA 0.255 4.895 4.640 -0.000 0.000 0.243 73 D C -0.200 176.231 176.300 0.219 0.000 1.104 73 D CA -0.528 53.617 54.000 0.241 0.000 0.883 73 D CB 1.000 41.963 40.800 0.272 0.000 1.050 73 D HN 0.707 nan 8.370 nan 0.000 0.524 74 N N 1.751 120.585 118.700 0.224 0.000 2.166 74 N HA -0.183 4.557 4.740 -0.000 0.000 0.186 74 N C 1.664 177.258 175.510 0.141 0.000 1.019 74 N CA 1.115 54.320 53.050 0.258 0.000 0.856 74 N CB 0.282 38.852 38.487 0.139 0.000 0.993 74 N HN 0.442 nan 8.380 nan 0.000 0.426 75 A N 1.604 124.470 122.820 0.077 0.000 1.902 75 A HA -0.122 4.198 4.320 -0.000 0.000 0.217 75 A C 1.797 179.375 177.584 -0.010 0.000 1.181 75 A CA 1.312 53.367 52.037 0.030 0.000 0.623 75 A CB -0.165 18.851 19.000 0.026 0.000 0.818 75 A HN 0.193 nan 8.150 nan 0.000 0.443 76 K N -0.491 119.901 120.400 -0.014 0.000 2.505 76 K HA 0.060 4.379 4.320 -0.000 0.000 0.192 76 K C -0.448 176.025 176.600 -0.211 0.000 1.025 76 K CA 0.333 56.576 56.287 -0.073 0.000 1.086 76 K CB -0.206 32.281 32.500 -0.021 0.000 0.840 76 K HN 0.599 nan 8.250 nan 0.000 0.514 77 N N 1.198 119.731 118.700 -0.278 0.000 2.714 77 N HA -0.151 4.589 4.740 -0.000 0.000 0.252 77 N C -1.375 173.490 175.510 -1.075 0.000 1.014 77 N CA 0.983 53.586 53.050 -0.744 0.000 0.735 77 N CB -0.935 37.218 38.487 -0.556 0.000 0.924 77 N HN 0.088 nan 8.380 nan 0.000 0.540 78 T N 0.184 114.251 114.554 -0.813 0.000 2.916 78 T HA 0.566 4.916 4.350 -0.000 0.000 0.298 78 T C -0.591 173.809 174.700 -0.499 0.000 1.031 78 T CA -0.640 61.049 62.100 -0.685 0.000 0.993 78 T CB 2.177 70.722 68.868 -0.538 0.000 1.045 78 T HN 0.155 nan 8.240 nan 0.000 0.454 79 L N 3.210 124.212 121.223 -0.368 0.000 2.331 79 L HA 0.756 5.096 4.340 -0.000 0.000 0.275 79 L C -1.684 175.106 176.870 -0.133 0.000 1.022 79 L CA -0.421 54.386 54.840 -0.056 0.000 0.812 79 L CB 0.768 42.860 42.059 0.055 0.000 1.257 79 L HN 0.636 nan 8.230 nan 0.000 0.435 80 Y N 3.897 124.463 120.300 0.443 0.000 2.576 80 Y HA 0.706 5.256 4.550 -0.000 0.000 0.346 80 Y C -1.048 175.043 175.900 0.318 0.000 1.018 80 Y CA -0.956 57.370 58.100 0.376 0.000 1.050 80 Y CB 1.878 40.430 38.460 0.153 0.000 1.280 80 Y HN 0.443 nan 8.280 nan 0.000 0.474 81 L N 2.545 123.788 121.223 0.033 0.000 2.504 81 L HA 0.473 4.813 4.340 -0.000 0.000 0.265 81 L C -1.218 175.397 176.870 -0.425 0.000 0.975 81 L CA -0.616 53.949 54.840 -0.458 0.000 0.864 81 L CB 1.498 42.687 42.059 -1.449 0.000 1.212 81 L HN 0.666 nan 8.230 nan 0.000 0.416 82 Q N 4.837 124.473 119.800 -0.274 0.000 2.322 82 Q HA 0.593 4.933 4.340 -0.000 0.000 0.256 82 Q C -1.338 174.434 176.000 -0.381 0.000 0.960 82 Q CA 0.309 55.953 55.803 -0.265 0.000 0.934 82 Q CB 1.053 29.709 28.738 -0.137 0.000 1.200 82 Q HN 0.673 nan 8.270 nan 0.000 0.435 83 M N 2.541 121.856 119.600 -0.473 0.000 2.149 83 M HA 0.466 4.946 4.480 -0.000 0.000 0.342 83 M C -0.642 175.568 176.300 -0.149 0.000 1.068 83 M CA -0.308 54.679 55.300 -0.522 0.000 0.991 83 M CB 1.991 34.105 32.600 -0.810 0.000 1.596 83 M HN 0.528 nan 8.290 nan 0.000 0.439 84 S N 1.292 117.015 115.700 0.039 0.000 2.638 84 S HA 0.584 5.054 4.470 -0.000 0.000 0.302 84 S C -0.191 174.448 174.600 0.064 0.000 1.096 84 S CA -0.970 57.244 58.200 0.024 0.000 0.953 84 S CB 1.701 64.904 63.200 0.004 0.000 1.107 84 S HN 0.786 nan 8.310 nan 0.000 0.503 85 R N 0.600 121.113 120.500 0.022 0.000 3.225 85 R HA -0.171 4.168 4.340 -0.000 0.000 0.245 85 R C -0.790 175.532 176.300 0.038 0.000 0.928 85 R CA 0.054 56.164 56.100 0.017 0.000 0.632 85 R CB -1.826 28.476 30.300 0.003 0.000 1.038 85 R HN 0.453 nan 8.270 nan 0.000 0.461 86 L N 0.982 122.234 121.223 0.048 0.000 2.578 86 L HA -0.049 4.291 4.340 -0.000 0.000 0.279 86 L C 0.979 177.878 176.870 0.048 0.000 1.227 86 L CA 1.004 55.886 54.840 0.070 0.000 0.900 86 L CB 0.171 42.253 42.059 0.038 0.000 1.144 86 L HN 0.161 nan 8.230 nan 0.000 0.496 87 K N 1.479 121.914 120.400 0.059 0.000 2.221 87 K HA 0.318 4.638 4.320 -0.000 0.000 0.243 87 K C 0.749 177.379 176.600 0.049 0.000 0.968 87 K CA -0.743 55.566 56.287 0.036 0.000 0.846 87 K CB 1.824 34.333 32.500 0.016 0.000 1.141 87 K HN 0.428 nan 8.250 nan 0.000 0.434 88 S N 1.261 116.982 115.700 0.035 0.000 2.442 88 S HA -0.110 4.359 4.470 -0.000 0.000 0.236 88 S C 1.097 175.726 174.600 0.048 0.000 1.007 88 S CA 1.283 59.506 58.200 0.039 0.000 0.965 88 S CB -0.131 63.085 63.200 0.026 0.000 0.773 88 S HN 0.500 nan 8.310 nan 0.000 0.504 89 E N 1.314 121.539 120.200 0.043 0.000 2.347 89 E HA -0.038 4.312 4.350 -0.000 0.000 0.196 89 E C 1.048 177.693 176.600 0.075 0.000 1.008 89 E CA 0.575 57.001 56.400 0.043 0.000 0.852 89 E CB -0.129 29.584 29.700 0.021 0.000 0.783 89 E HN 0.360 nan 8.360 nan 0.000 0.505 90 D N -0.044 120.426 120.400 0.117 0.000 2.355 90 D HA -0.018 4.621 4.640 -0.000 0.000 0.218 90 D C -0.047 176.410 176.300 0.263 0.000 1.004 90 D CA 0.425 54.565 54.000 0.233 0.000 0.880 90 D CB -0.041 40.940 40.800 0.302 0.000 0.911 90 D HN 0.018 nan 8.370 nan 0.000 0.528 91 T N 1.417 116.065 114.554 0.157 0.000 2.867 91 T HA 0.435 4.785 4.350 -0.000 0.000 0.297 91 T C 0.275 175.047 174.700 0.119 0.000 0.989 91 T CA 0.154 62.338 62.100 0.140 0.000 1.159 91 T CB 0.785 69.701 68.868 0.081 0.000 0.928 91 T HN 0.203 nan 8.240 nan 0.000 0.538 92 A N 3.831 126.738 122.820 0.145 0.000 2.343 92 A HA 0.589 4.908 4.320 -0.000 0.000 0.296 92 A C -1.389 176.199 177.584 0.007 0.000 1.020 92 A CA -0.975 51.070 52.037 0.013 0.000 0.579 92 A CB 0.587 19.505 19.000 -0.136 0.000 1.441 92 A HN 0.666 nan 8.150 nan 0.000 0.552 93 M N 0.964 120.499 119.600 -0.108 0.000 2.108 93 M HA 0.671 5.151 4.480 -0.000 0.000 0.354 93 M C -1.825 174.284 176.300 -0.320 0.000 1.229 93 M CA -0.028 55.180 55.300 -0.154 0.000 1.081 93 M CB -0.053 32.429 32.600 -0.196 0.000 1.606 93 M HN 0.460 nan 8.290 nan 0.000 0.467 94 Y N 4.998 125.203 120.300 -0.158 0.000 2.328 94 Y HA 0.488 5.038 4.550 -0.000 0.000 0.337 94 Y C -1.216 174.716 175.900 0.054 0.000 1.008 94 Y CA -0.078 58.033 58.100 0.019 0.000 1.129 94 Y CB 0.841 39.307 38.460 0.010 0.000 1.185 94 Y HN 0.567 nan 8.280 nan 0.000 0.476 95 Y N 1.574 122.173 120.300 0.499 0.000 2.429 95 Y HA 0.530 5.080 4.550 0.000 0.000 0.342 95 Y C 0.050 176.079 175.900 0.216 0.000 1.004 95 Y CA -1.312 57.018 58.100 0.384 0.000 1.075 95 Y CB 1.280 39.964 38.460 0.372 0.000 1.214 95 Y HN 0.637 nan 8.280 nan 0.000 0.455 96 c N 0.874 119.494 118.600 0.033 0.000 2.398 96 c HA 0.996 5.565 4.570 -0.000 0.000 0.364 96 c C 0.176 174.162 174.090 -0.174 0.000 1.219 96 c CA -0.804 55.241 56.329 -0.475 0.000 2.312 96 c CB 0.167 42.242 42.510 -0.725 0.000 2.428 96 c HN 0.965 nan 8.230 nan 0.000 0.564 97 A N 1.931 124.656 122.820 -0.158 0.000 2.572 97 A HA 0.897 5.217 4.320 -0.000 0.000 0.295 97 A C -0.874 176.797 177.584 0.146 0.000 1.072 97 A CA -0.616 51.342 52.037 -0.131 0.000 0.691 97 A CB 1.459 20.159 19.000 -0.499 0.000 1.291 97 A HN 0.993 nan 8.150 nan 0.000 0.404 98 R N 0.444 121.014 120.500 0.117 0.000 2.795 98 R HA 0.647 4.987 4.340 -0.000 0.000 0.275 98 R C 0.030 176.437 176.300 0.178 0.000 0.981 98 R CA -0.073 56.126 56.100 0.166 0.000 0.917 98 R CB 2.186 32.393 30.300 -0.155 0.000 1.202 98 R HN 1.085 nan 8.270 nan 0.000 0.469 99 G N 1.121 110.068 108.800 0.246 0.000 2.613 99 G HA2 0.543 4.503 3.960 -0.000 0.000 0.303 99 G HA3 0.543 4.503 3.960 -0.000 0.000 0.303 99 G C -1.196 173.805 174.900 0.168 0.000 1.312 99 G CA -0.544 44.649 45.100 0.154 0.000 1.036 99 G HN 0.505 nan 8.290 nan 0.000 0.513 100 R N -1.244 119.320 120.500 0.108 0.000 2.535 100 R HA 0.499 4.839 4.340 -0.000 0.000 0.274 100 R C 0.607 176.941 176.300 0.057 0.000 1.090 100 R CA 0.523 56.694 56.100 0.119 0.000 0.930 100 R CB 1.270 31.618 30.300 0.081 0.000 1.223 100 R HN 1.541 nan 8.270 nan 0.000 0.441 101 G N 2.647 111.454 108.800 0.011 0.000 2.574 101 G HA2 -0.402 3.558 3.960 -0.000 0.000 0.301 101 G HA3 -0.402 3.558 3.960 -0.000 0.000 0.301 101 G C -0.035 174.742 174.900 -0.205 0.000 1.166 101 G CA 0.926 45.989 45.100 -0.062 0.000 0.971 101 G HN 0.630 nan 8.290 nan 0.000 0.542 102 Y N 0.409 120.735 120.300 0.043 0.000 2.481 102 Y HA 0.511 5.060 4.550 -0.001 0.000 0.247 102 Y C 1.324 177.283 175.900 0.098 0.000 1.151 102 Y CA 0.108 58.248 58.100 0.066 0.000 1.238 102 Y CB 0.807 39.293 38.460 0.042 0.000 1.179 102 Y HN 0.310 nan 8.280 nan 0.000 0.524 103 V N 0.398 120.408 119.914 0.160 0.000 2.488 103 V HA -0.076 4.044 4.120 -0.000 0.000 0.277 103 V C 0.456 176.582 176.094 0.052 0.000 1.046 103 V CA -0.561 61.784 62.300 0.076 0.000 0.986 103 V CB 0.718 32.550 31.823 0.016 0.000 0.989 103 V HN 0.405 nan 8.190 nan 0.000 0.475 104 W N 3.355 124.329 121.300 -0.543 0.000 2.378 104 W HA 0.077 4.737 4.660 -0.001 0.000 0.313 104 W C 1.053 177.018 176.519 -0.924 0.000 1.197 104 W CA 0.368 57.103 57.345 -1.016 0.000 1.304 104 W CB -0.402 27.885 29.460 -1.956 0.000 1.148 104 W HN 0.493 nan 8.180 nan 0.000 0.494 105 F N -0.422 119.468 119.950 -0.099 0.000 2.319 105 F HA 0.541 5.067 4.527 -0.001 0.000 0.356 105 F C 1.021 176.814 175.800 -0.011 0.000 1.100 105 F CA -0.426 57.446 58.000 -0.214 0.000 1.220 105 F CB -0.018 38.790 39.000 -0.321 0.000 1.506 105 F HN -0.165 nan 8.300 nan 0.000 0.512 106 A N 1.314 124.143 122.820 0.014 0.000 1.997 106 A HA 0.184 4.504 4.320 -0.000 0.000 0.212 106 A C -0.213 177.116 177.584 -0.424 0.000 1.178 106 A CA 0.786 52.691 52.037 -0.220 0.000 0.698 106 A CB 0.013 18.771 19.000 -0.403 0.000 0.842 106 A HN 0.528 nan 8.150 nan 0.000 0.458 107 Y N -2.401 117.974 120.300 0.125 0.000 2.425 107 Y HA 0.538 5.088 4.550 -0.001 0.000 0.344 107 Y C -0.994 174.995 175.900 0.148 0.000 0.969 107 Y CA -1.186 57.003 58.100 0.148 0.000 1.052 107 Y CB 1.199 39.629 38.460 -0.050 0.000 1.215 107 Y HN 0.268 nan 8.280 nan 0.000 0.451 108 W N 0.717 122.088 121.300 0.119 0.000 2.864 108 W HA 0.727 5.387 4.660 -0.001 0.000 0.343 108 W C 0.347 176.929 176.519 0.106 0.000 1.109 108 W CA -1.308 56.073 57.345 0.061 0.000 1.192 108 W CB 1.420 30.818 29.460 -0.103 0.000 1.426 108 W HN 0.697 nan 8.180 nan 0.000 0.529 109 G N 0.488 109.522 108.800 0.390 0.000 2.535 109 G HA2 0.189 4.149 3.960 -0.000 0.000 0.282 109 G HA3 0.189 4.149 3.960 -0.000 0.000 0.282 109 G C 0.339 175.494 174.900 0.426 0.000 1.350 109 G CA -0.260 45.038 45.100 0.330 0.000 1.039 109 G HN 0.410 nan 8.290 nan 0.000 0.509 110 Q N -0.537 119.460 119.800 0.328 0.000 2.331 110 Q HA 0.199 4.539 4.340 -0.000 0.000 0.203 110 Q C 1.249 177.458 176.000 0.349 0.000 0.944 110 Q CA 0.917 56.907 55.803 0.313 0.000 0.892 110 Q CB 0.162 29.010 28.738 0.183 0.000 0.983 110 Q HN 1.155 nan 8.270 nan 0.000 0.482 111 G N 0.619 109.568 108.800 0.249 0.000 2.719 111 G HA2 -0.160 3.799 3.960 -0.000 0.000 0.686 111 G HA3 -0.160 3.799 3.960 -0.000 0.000 0.686 111 G C -0.802 174.086 174.900 -0.020 0.000 1.201 111 G CA -0.089 44.937 45.100 -0.122 0.000 0.768 111 G HN 0.101 nan 8.290 nan 0.000 0.629 112 T N 0.886 115.439 114.554 -0.002 0.000 2.881 112 T HA 0.708 5.058 4.350 -0.000 0.000 0.290 112 T C 0.315 175.048 174.700 0.055 0.000 1.000 112 T CA 0.343 62.470 62.100 0.045 0.000 0.978 112 T CB 1.220 70.137 68.868 0.081 0.000 0.997 112 T HN 0.939 nan 8.240 nan 0.000 0.443 113 T N 3.819 118.397 114.554 0.041 0.000 2.817 113 T HA 0.509 4.859 4.350 -0.000 0.000 0.293 113 T C -0.290 174.449 174.700 0.066 0.000 0.964 113 T CA -0.404 61.736 62.100 0.067 0.000 1.085 113 T CB 0.934 69.825 68.868 0.038 0.000 0.921 113 T HN 0.432 nan 8.240 nan 0.000 0.502 114 V N 4.253 124.244 119.914 0.128 0.000 2.384 114 V HA 0.407 4.526 4.120 -0.000 0.000 0.287 114 V C 0.158 176.302 176.094 0.083 0.000 1.020 114 V CA -0.679 61.651 62.300 0.051 0.000 0.850 114 V CB 1.772 33.563 31.823 -0.052 0.000 0.987 114 V HN 0.983 nan 8.190 nan 0.000 0.436 115 T N 4.664 119.240 114.554 0.037 0.000 2.772 115 T HA 0.488 4.838 4.350 -0.000 0.000 0.288 115 T C -0.312 174.403 174.700 0.026 0.000 0.994 115 T CA -0.382 61.741 62.100 0.039 0.000 0.951 115 T CB 1.458 70.342 68.868 0.026 0.000 0.933 115 T HN 0.298 nan 8.240 nan 0.000 0.447 116 V N 4.391 124.327 119.914 0.037 0.000 2.333 116 V HA 0.323 4.442 4.120 -0.000 0.000 0.274 116 V C 1.016 177.124 176.094 0.022 0.000 1.028 116 V CA -0.816 61.500 62.300 0.028 0.000 0.851 116 V CB 0.743 32.591 31.823 0.042 0.000 1.000 116 V HN 1.122 nan 8.190 nan 0.000 0.456 117 S N 4.309 120.017 115.700 0.014 0.000 2.680 117 S HA 0.381 4.851 4.470 -0.000 0.000 0.249 117 S C 0.509 175.116 174.600 0.012 0.000 1.358 117 S CA 0.449 58.656 58.200 0.011 0.000 0.963 117 S CB 0.615 63.818 63.200 0.006 0.000 0.984 117 S HN 1.714 nan 8.310 nan 0.000 0.584 118 S N 0.000 115.706 115.700 0.009 0.000 2.498 118 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 118 S CA 0.000 58.205 58.200 0.009 0.000 1.107 118 S CB 0.000 63.205 63.200 0.008 0.000 0.593 118 S HN 0.000 nan 8.310 nan 0.000 0.517