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 2a0l_1_F DATA FIRST_RESID 1 DATA SEQUENCE DVQLQESGPG LVKPSQSLSL TcTVTGYSIT NNYAWNWIRQ FPGNKLEWMG DATA SEQUENCE YINYSGTTSY NPSLKSRISI TRDTSKNQFF LQLNSVTTED TATYFcVRGY DATA SEQUENCE DYFAMDYWGQ GTSVTV 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.239 176.300 -0.101 0.000 2.045 1 D CA 0.000 53.994 54.000 -0.010 0.000 0.868 1 D CB 0.000 40.813 40.800 0.022 0.000 0.688 2 V N 2.154 121.894 119.914 -0.291 0.000 2.694 2 V HA 0.228 4.350 4.120 0.003 0.000 0.306 2 V C 0.349 176.131 176.094 -0.520 0.000 1.054 2 V CA 0.805 62.797 62.300 -0.513 0.000 1.161 2 V CB 1.132 32.309 31.823 -1.077 0.000 0.916 2 V HN 0.141 nan 8.190 nan 0.000 0.490 3 Q N 3.748 123.418 119.800 -0.216 0.000 2.364 3 Q HA 0.390 4.732 4.340 0.003 0.000 0.251 3 Q C -2.135 173.904 176.000 0.066 0.000 0.927 3 Q CA -0.764 55.005 55.803 -0.055 0.000 0.924 3 Q CB 1.807 30.551 28.738 0.009 0.000 1.419 3 Q HN 0.610 nan 8.270 nan 0.000 0.427 4 L N 2.901 124.204 121.223 0.133 0.000 2.334 4 L HA 0.403 4.745 4.340 0.003 0.000 0.277 4 L C -0.087 176.886 176.870 0.173 0.000 1.075 4 L CA -0.052 54.906 54.840 0.197 0.000 0.804 4 L CB 1.217 43.427 42.059 0.251 0.000 1.174 4 L HN 0.553 nan 8.230 nan 0.000 0.438 5 Q N 2.405 122.291 119.800 0.143 0.000 2.674 5 Q HA 0.275 4.617 4.340 0.003 0.000 0.249 5 Q C -0.970 175.095 176.000 0.108 0.000 1.011 5 Q CA -0.466 55.408 55.803 0.119 0.000 0.734 5 Q CB 0.773 29.560 28.738 0.082 0.000 1.201 5 Q HN 0.629 nan 8.270 nan 0.000 0.498 6 E N 1.056 121.352 120.200 0.159 0.000 2.366 6 E HA 0.608 4.960 4.350 0.003 0.000 0.266 6 E C -0.652 176.020 176.600 0.120 0.000 1.051 6 E CA -0.457 56.049 56.400 0.177 0.000 0.884 6 E CB 1.007 30.881 29.700 0.290 0.000 1.006 6 E HN 0.482 nan 8.360 nan 0.000 0.417 7 S N 0.702 116.461 115.700 0.097 0.000 2.588 7 S HA 0.846 5.318 4.470 0.003 0.000 0.269 7 S C -0.186 174.425 174.600 0.018 0.000 1.157 7 S CA -0.407 57.823 58.200 0.051 0.000 0.824 7 S CB 1.643 64.869 63.200 0.043 0.000 1.126 7 S HN 1.154 nan 8.310 nan 0.000 0.464 8 G N 0.519 109.314 108.800 -0.009 0.000 2.323 8 G HA2 0.568 4.531 3.960 0.003 0.000 0.291 8 G HA3 0.568 4.531 3.960 0.003 0.000 0.291 8 G C -2.610 172.262 174.900 -0.047 0.000 1.278 8 G CA -0.038 45.033 45.100 -0.047 0.000 0.860 8 G HN 0.792 nan 8.290 nan 0.000 0.504 9 P HA 0.416 nan 4.420 nan 0.000 0.208 9 P C 1.020 178.297 177.300 -0.038 0.000 1.100 9 P CA 1.783 64.850 63.100 -0.054 0.000 0.673 9 P CB 0.040 31.697 31.700 -0.072 0.000 0.690 10 G N -0.662 108.116 108.800 -0.037 0.000 2.244 10 G HA2 0.194 4.156 3.960 0.003 0.000 0.163 10 G HA3 0.194 4.156 3.960 0.003 0.000 0.163 10 G C -0.609 174.288 174.900 -0.006 0.000 1.064 10 G CA -0.120 44.974 45.100 -0.011 0.000 0.757 10 G HN 0.618 nan 8.290 nan 0.000 0.484 11 L N -0.572 120.643 121.223 -0.014 0.000 4.183 11 L HA 0.492 4.834 4.340 0.003 0.000 0.258 11 L C -0.892 175.966 176.870 -0.020 0.000 1.023 11 L CA -0.747 54.087 54.840 -0.010 0.000 1.100 11 L CB 1.307 43.361 42.059 -0.008 0.000 1.868 11 L HN 0.972 nan 8.230 nan 0.000 0.511 12 V N 0.467 120.371 119.914 -0.016 0.000 3.258 12 V HA 0.584 4.706 4.120 0.003 0.000 0.299 12 V C -1.203 174.882 176.094 -0.015 0.000 1.376 12 V CA -1.127 61.159 62.300 -0.023 0.000 1.063 12 V CB 2.189 33.991 31.823 -0.036 0.000 1.103 12 V HN 0.703 nan 8.190 nan 0.000 0.451 13 K N 1.354 121.743 120.400 -0.018 0.000 2.143 13 K HA 0.581 4.903 4.320 0.003 0.000 0.272 13 K C -2.669 173.922 176.600 -0.014 0.000 1.001 13 K CA -1.737 54.541 56.287 -0.014 0.000 0.915 13 K CB 1.551 34.042 32.500 -0.014 0.000 1.047 13 K HN 0.521 nan 8.250 nan 0.000 0.458 14 P HA -0.090 nan 4.420 nan 0.000 0.267 14 P C -0.194 177.098 177.300 -0.014 0.000 1.195 14 P CA 0.690 63.785 63.100 -0.008 0.000 0.773 14 P CB 0.472 32.169 31.700 -0.004 0.000 0.837 15 S N -2.058 113.633 115.700 -0.015 0.000 2.361 15 S HA -0.167 4.305 4.470 0.003 0.000 0.247 15 S C 0.362 174.946 174.600 -0.027 0.000 1.218 15 S CA 1.099 59.288 58.200 -0.019 0.000 1.502 15 S CB -1.225 61.965 63.200 -0.016 0.000 1.893 15 S HN 0.610 nan 8.310 nan 0.000 0.610 16 Q N 1.588 121.370 119.800 -0.030 0.000 2.259 16 Q HA 0.533 4.875 4.340 0.003 0.000 0.249 16 Q C 0.107 176.076 176.000 -0.051 0.000 0.914 16 Q CA 0.091 55.871 55.803 -0.039 0.000 0.904 16 Q CB 1.229 29.945 28.738 -0.037 0.000 1.213 16 Q HN 0.404 nan 8.270 nan 0.000 0.428 17 S N 1.575 117.238 115.700 -0.062 0.000 2.580 17 S HA 0.317 4.789 4.470 0.003 0.000 0.274 17 S C 0.075 174.613 174.600 -0.104 0.000 1.329 17 S CA -0.577 57.574 58.200 -0.082 0.000 1.036 17 S CB 0.493 63.643 63.200 -0.083 0.000 0.919 17 S HN 0.432 nan 8.310 nan 0.000 0.515 18 L N 2.636 123.777 121.223 -0.136 0.000 2.282 18 L HA 0.492 4.834 4.340 0.003 0.000 0.288 18 L C -0.192 176.547 176.870 -0.218 0.000 1.033 18 L CA -0.230 54.499 54.840 -0.185 0.000 0.807 18 L CB 1.463 43.379 42.059 -0.238 0.000 1.209 18 L HN 0.611 nan 8.230 nan 0.000 0.423 19 S N 5.207 120.783 115.700 -0.206 0.000 2.667 19 S HA 0.506 4.978 4.470 0.003 0.000 0.304 19 S C -0.769 173.709 174.600 -0.204 0.000 1.135 19 S CA -0.608 57.477 58.200 -0.192 0.000 1.125 19 S CB 0.602 63.706 63.200 -0.160 0.000 0.996 19 S HN 0.452 nan 8.310 nan 0.000 0.474 20 L N 4.183 125.249 121.223 -0.261 0.000 2.334 20 L HA 0.675 5.017 4.340 0.003 0.000 0.275 20 L C 0.078 176.963 176.870 0.026 0.000 1.036 20 L CA 0.246 54.920 54.840 -0.277 0.000 0.807 20 L CB 1.961 43.575 42.059 -0.742 0.000 1.231 20 L HN 0.615 nan 8.230 nan 0.000 0.438 21 T N 1.575 116.178 114.554 0.082 0.000 2.937 21 T HA 0.342 4.694 4.350 0.003 0.000 0.297 21 T C -1.295 173.431 174.700 0.043 0.000 0.991 21 T CA -0.381 61.826 62.100 0.178 0.000 0.990 21 T CB 1.040 70.049 68.868 0.234 0.000 0.991 21 T HN 0.635 nan 8.240 nan 0.000 0.440 22 c N 4.889 123.348 118.600 -0.234 0.000 2.364 22 c HA 0.813 5.385 4.570 0.003 0.000 0.324 22 c C 0.771 174.609 174.090 -0.421 0.000 1.234 22 c CA -0.315 55.804 56.329 -0.349 0.000 1.417 22 c CB -0.399 41.716 42.510 -0.657 0.000 2.101 22 c HN 1.068 nan 8.230 nan 0.000 0.466 23 T N 3.045 117.521 114.554 -0.131 0.000 2.902 23 T HA 0.766 5.118 4.350 0.003 0.000 0.280 23 T C -0.526 174.194 174.700 0.033 0.000 0.992 23 T CA -0.480 61.581 62.100 -0.065 0.000 1.015 23 T CB 1.292 70.150 68.868 -0.017 0.000 1.044 23 T HN 0.724 nan 8.240 nan 0.000 0.520 24 V N 1.370 121.301 119.914 0.028 0.000 2.760 24 V HA 0.651 4.773 4.120 0.003 0.000 0.309 24 V C -0.220 175.906 176.094 0.054 0.000 1.077 24 V CA -0.841 61.506 62.300 0.078 0.000 0.910 24 V CB 2.147 33.985 31.823 0.025 0.000 1.008 24 V HN 1.223 nan 8.190 nan 0.000 0.424 25 T N 1.473 116.074 114.554 0.079 0.000 2.900 25 T HA 0.668 5.020 4.350 0.003 0.000 0.295 25 T C 0.762 175.510 174.700 0.081 0.000 1.044 25 T CA 0.199 62.336 62.100 0.062 0.000 0.995 25 T CB 1.623 70.518 68.868 0.045 0.000 1.072 25 T HN 1.594 nan 8.240 nan 0.000 0.473 26 G N 0.509 109.359 108.800 0.084 0.000 2.148 26 G HA2 -0.229 3.733 3.960 0.003 0.000 0.254 26 G HA3 -0.229 3.733 3.960 0.003 0.000 0.254 26 G C -0.344 174.692 174.900 0.225 0.000 0.981 26 G CA 0.869 46.032 45.100 0.104 0.000 0.670 26 G HN 0.832 nan 8.290 nan 0.000 0.528 27 Y N -0.561 119.767 120.300 0.046 0.000 2.982 27 Y HA 0.690 5.242 4.550 0.003 0.000 0.312 27 Y C -0.557 175.379 175.900 0.060 0.000 1.601 27 Y CA -0.294 57.863 58.100 0.095 0.000 1.092 27 Y CB 0.979 39.554 38.460 0.192 0.000 1.918 27 Y HN 0.650 nan 8.280 nan 0.000 0.425 28 S N 0.143 115.501 115.700 -0.570 0.000 2.564 28 S HA 0.522 4.994 4.470 0.003 0.000 0.274 28 S C -0.259 174.119 174.600 -0.371 0.000 1.124 28 S CA -0.617 57.327 58.200 -0.427 0.000 0.869 28 S CB 0.765 63.718 63.200 -0.413 0.000 1.105 28 S HN 0.516 nan 8.310 nan 0.000 0.472 29 I N 2.761 123.068 120.570 -0.439 0.000 3.735 29 I HA 0.108 4.280 4.170 0.003 0.000 0.310 29 I C 1.526 177.529 176.117 -0.191 0.000 1.270 29 I CA 0.435 61.335 61.300 -0.666 0.000 1.207 29 I CB -0.618 36.870 38.000 -0.854 0.000 1.013 29 I HN 0.750 nan 8.210 nan 0.000 0.452 30 T N -4.656 109.837 114.554 -0.100 0.000 2.959 30 T HA 0.154 4.506 4.350 0.003 0.000 0.254 30 T C 1.513 176.278 174.700 0.108 0.000 1.003 30 T CA -0.258 61.843 62.100 0.002 0.000 0.950 30 T CB 0.037 68.859 68.868 -0.076 0.000 1.090 30 T HN 0.098 nan 8.240 nan 0.000 0.503 31 N N 2.780 121.456 118.700 -0.040 0.000 2.020 31 N HA -0.002 4.740 4.740 0.003 0.000 0.191 31 N C 0.591 176.079 175.510 -0.036 0.000 1.089 31 N CA 1.355 54.356 53.050 -0.082 0.000 0.879 31 N CB -0.303 37.997 38.487 -0.312 0.000 1.057 31 N HN 0.459 nan 8.380 nan 0.000 0.428 32 N N -1.876 116.722 118.700 -0.170 0.000 3.102 32 N HA 0.281 5.023 4.740 0.003 0.000 0.299 32 N C -1.351 173.872 175.510 -0.478 0.000 1.482 32 N CA -0.337 52.340 53.050 -0.622 0.000 0.785 32 N CB 0.488 38.387 38.487 -0.980 0.000 1.680 32 N HN 0.251 nan 8.380 nan 0.000 0.594 33 Y N -2.580 117.609 120.300 -0.184 0.000 2.498 33 Y HA 0.026 4.577 4.550 0.002 0.000 0.185 33 Y C -0.198 175.640 175.900 -0.103 0.000 1.692 33 Y CA -0.436 57.546 58.100 -0.197 0.000 1.425 33 Y CB -1.709 36.573 38.460 -0.296 0.000 2.071 33 Y HN 0.696 nan 8.280 nan 0.000 0.253 34 A N -1.071 121.733 122.820 -0.027 0.000 2.387 34 A HA 0.897 5.219 4.320 0.003 0.000 0.303 34 A C -1.946 175.289 177.584 -0.582 0.000 1.145 34 A CA -0.739 51.303 52.037 0.009 0.000 0.801 34 A CB 1.123 20.437 19.000 0.523 0.000 1.342 34 A HN 0.641 nan 8.150 nan 0.000 0.440 35 W N 1.226 122.526 121.300 -0.001 0.000 2.554 35 W HA 0.480 5.143 4.660 0.003 0.000 0.324 35 W C -0.290 176.076 176.519 -0.255 0.000 1.018 35 W CA -0.411 56.735 57.345 -0.332 0.000 1.243 35 W CB 1.337 30.332 29.460 -0.775 0.000 1.345 35 W HN 0.597 nan 8.180 nan 0.000 0.441 36 N N 1.027 119.653 118.700 -0.124 0.000 2.477 36 N HA 0.391 5.133 4.740 0.003 0.000 0.284 36 N C -1.217 174.280 175.510 -0.022 0.000 1.182 36 N CA -0.489 52.587 53.050 0.043 0.000 0.949 36 N CB 1.452 40.011 38.487 0.120 0.000 1.204 36 N HN 0.570 nan 8.380 nan 0.000 0.526 37 W N 1.344 122.754 121.300 0.183 0.000 2.237 37 W HA 0.460 5.123 4.660 0.005 0.000 0.289 37 W C -0.737 175.851 176.519 0.115 0.000 0.988 37 W CA -0.467 56.990 57.345 0.187 0.000 1.671 37 W CB 0.499 30.055 29.460 0.160 0.000 1.746 37 W HN 0.180 nan 8.180 nan 0.000 0.380 38 I N 3.793 124.644 120.570 0.468 0.000 2.312 38 I HA 0.367 4.539 4.170 0.003 0.000 0.290 38 I C 0.626 176.988 176.117 0.408 0.000 1.008 38 I CA -0.854 60.670 61.300 0.375 0.000 1.226 38 I CB 0.633 38.851 38.000 0.364 0.000 1.371 38 I HN 0.258 nan 8.210 nan 0.000 0.468 39 R N 5.278 125.885 120.500 0.179 0.000 2.532 39 R HA 0.490 4.833 4.340 0.003 0.000 0.272 39 R C -0.590 175.611 176.300 -0.164 0.000 1.032 39 R CA -0.836 55.198 56.100 -0.109 0.000 1.089 39 R CB 1.315 31.267 30.300 -0.580 0.000 1.098 39 R HN 0.611 nan 8.270 nan 0.000 0.526 40 Q N 2.381 122.060 119.800 -0.202 0.000 2.363 40 Q HA 0.236 4.578 4.340 0.003 0.000 0.265 40 Q C -1.329 174.553 176.000 -0.198 0.000 1.032 40 Q CA -0.734 55.020 55.803 -0.082 0.000 0.746 40 Q CB 0.804 29.660 28.738 0.196 0.000 1.237 40 Q HN 0.518 nan 8.270 nan 0.000 0.475 41 F N 3.858 123.801 119.950 -0.011 0.000 2.532 41 F HA 0.113 4.643 4.527 0.004 0.000 0.323 41 F C -1.164 174.626 175.800 -0.016 0.000 1.234 41 F CA -1.448 56.533 58.000 -0.033 0.000 1.323 41 F CB -0.094 38.901 39.000 -0.008 0.000 1.183 41 F HN 0.589 nan 8.300 nan 0.000 0.589 42 P HA -0.063 nan 4.420 nan 0.000 0.222 42 P C 1.110 178.470 177.300 0.100 0.000 1.147 42 P CA 1.418 64.584 63.100 0.111 0.000 0.790 42 P CB 0.047 31.798 31.700 0.085 0.000 0.780 43 G N -0.214 108.663 108.800 0.129 0.000 3.279 43 G HA2 -0.071 3.891 3.960 0.003 0.000 0.230 43 G HA3 -0.071 3.891 3.960 0.003 0.000 0.230 43 G C 0.305 175.266 174.900 0.101 0.000 1.230 43 G CA -0.192 44.961 45.100 0.089 0.000 0.891 43 G HN 0.149 nan 8.290 nan 0.000 0.518 44 N N -0.607 118.159 118.700 0.110 0.000 2.765 44 N HA -0.216 4.526 4.740 0.003 0.000 0.248 44 N C 0.667 176.241 175.510 0.108 0.000 1.063 44 N CA 1.640 54.744 53.050 0.091 0.000 0.862 44 N CB -0.910 37.609 38.487 0.053 0.000 1.145 44 N HN 0.627 nan 8.380 nan 0.000 0.581 45 K N 0.870 121.373 120.400 0.170 0.000 2.149 45 K HA 0.429 4.751 4.320 0.003 0.000 0.245 45 K C -0.145 176.576 176.600 0.202 0.000 1.024 45 K CA -0.206 56.200 56.287 0.198 0.000 0.899 45 K CB 0.502 33.163 32.500 0.269 0.000 1.038 45 K HN 0.131 nan 8.250 nan 0.000 0.496 46 L N 2.304 123.641 121.223 0.190 0.000 2.381 46 L HA 0.393 4.735 4.340 0.003 0.000 0.274 46 L C -0.726 176.267 176.870 0.204 0.000 0.988 46 L CA -0.599 54.341 54.840 0.167 0.000 0.824 46 L CB 1.867 44.028 42.059 0.171 0.000 1.263 46 L HN 0.745 nan 8.230 nan 0.000 0.410 47 E N 2.530 122.813 120.200 0.139 0.000 2.216 47 E HA 0.177 4.529 4.350 0.003 0.000 0.260 47 E C -1.592 175.139 176.600 0.218 0.000 0.880 47 E CA -0.741 55.784 56.400 0.208 0.000 0.765 47 E CB 1.703 31.552 29.700 0.249 0.000 1.174 47 E HN 0.490 nan 8.360 nan 0.000 0.417 48 W N 7.104 128.464 121.300 0.100 0.000 2.304 48 W HA 0.184 4.847 4.660 0.004 0.000 0.313 48 W C 0.103 176.695 176.519 0.122 0.000 1.323 48 W CA -0.115 57.284 57.345 0.090 0.000 1.223 48 W CB 0.658 30.122 29.460 0.007 0.000 1.237 48 W HN 0.699 nan 8.180 nan 0.000 0.535 49 M N 4.617 123.880 119.600 -0.561 0.000 2.398 49 M HA 0.321 4.803 4.480 0.003 0.000 0.261 49 M C 1.144 176.807 176.300 -1.061 0.000 1.125 49 M CA 1.482 56.451 55.300 -0.551 0.000 1.183 49 M CB -0.203 32.308 32.600 -0.149 0.000 1.322 49 M HN 0.593 nan 8.290 nan 0.000 0.467 50 G N -0.938 107.210 108.800 -1.086 0.000 2.427 50 G HA2 0.467 4.429 3.960 0.003 0.000 0.306 50 G HA3 0.467 4.429 3.960 0.003 0.000 0.306 50 G C -2.180 172.863 174.900 0.238 0.000 1.280 50 G CA -0.767 44.004 45.100 -0.549 0.000 0.837 50 G HN 0.442 nan 8.290 nan 0.000 0.482 51 Y N -1.459 118.960 120.300 0.198 0.000 2.565 51 Y HA 0.685 5.236 4.550 0.003 0.000 0.330 51 Y C -0.887 175.098 175.900 0.141 0.000 1.150 51 Y CA -1.737 56.484 58.100 0.203 0.000 1.055 51 Y CB 1.252 39.862 38.460 0.250 0.000 1.337 51 Y HN 0.929 nan 8.280 nan 0.000 0.457 52 I N 0.757 121.372 120.570 0.075 0.000 3.100 52 I HA 0.795 4.967 4.170 0.003 0.000 0.312 52 I C -1.040 175.073 176.117 -0.007 0.000 1.063 52 I CA -0.928 60.343 61.300 -0.049 0.000 1.031 52 I CB 1.922 39.944 38.000 0.036 0.000 1.243 52 I HN 0.866 nan 8.210 nan 0.000 0.483 53 N N -0.399 118.301 118.700 0.000 0.000 3.102 53 N HA 0.316 5.058 4.740 0.003 0.000 0.299 53 N C 0.480 176.118 175.510 0.214 0.000 1.482 53 N CA -0.416 52.762 53.050 0.214 0.000 0.785 53 N CB -0.055 38.506 38.487 0.123 0.000 1.680 53 N HN 0.763 nan 8.380 nan 0.000 0.594 54 Y N -1.352 119.068 120.300 0.199 0.000 2.181 54 Y HA -0.157 4.396 4.550 0.005 0.000 0.284 54 Y C 2.063 177.963 175.900 0.001 0.000 1.179 54 Y CA 1.827 59.998 58.100 0.117 0.000 1.179 54 Y CB -1.481 37.018 38.460 0.065 0.000 0.973 54 Y HN 0.563 nan 8.280 nan 0.000 0.519 55 S N -1.040 114.003 115.700 -1.095 0.000 2.371 55 S HA 0.384 4.856 4.470 0.003 0.000 0.221 55 S C 1.928 176.305 174.600 -0.371 0.000 1.036 55 S CA 1.042 58.760 58.200 -0.804 0.000 0.965 55 S CB -0.222 62.404 63.200 -0.958 0.000 0.845 55 S HN 0.982 nan 8.310 nan 0.000 0.475 56 G N 0.331 108.956 108.800 -0.293 0.000 3.876 56 G HA2 -0.075 3.887 3.960 0.003 0.000 0.203 56 G HA3 -0.075 3.887 3.960 0.003 0.000 0.203 56 G C 0.316 175.130 174.900 -0.144 0.000 1.162 56 G CA 0.088 45.087 45.100 -0.168 0.000 0.903 56 G HN 0.865 nan 8.290 nan 0.000 0.390 57 T N 1.755 116.208 114.554 -0.168 0.000 2.898 57 T HA 0.436 4.789 4.350 0.003 0.000 0.331 57 T C 0.587 175.164 174.700 -0.206 0.000 1.085 57 T CA 2.229 64.240 62.100 -0.148 0.000 1.129 57 T CB 0.357 69.146 68.868 -0.133 0.000 1.054 57 T HN 1.721 nan 8.240 nan 0.000 0.540 58 T N 0.246 114.676 114.554 -0.206 0.000 2.843 58 T HA 0.653 5.005 4.350 0.003 0.000 0.302 58 T C -0.793 173.722 174.700 -0.307 0.000 1.232 58 T CA -0.745 61.171 62.100 -0.307 0.000 1.009 58 T CB 1.847 70.576 68.868 -0.231 0.000 1.254 58 T HN 0.778 nan 8.240 nan 0.000 0.504 59 S N 0.240 115.817 115.700 -0.206 0.000 2.536 59 S HA 0.740 5.212 4.470 0.003 0.000 0.271 59 S C -1.931 172.624 174.600 -0.076 0.000 1.134 59 S CA -0.707 57.467 58.200 -0.042 0.000 0.897 59 S CB 0.823 64.317 63.200 0.489 0.000 1.094 59 S HN 0.670 nan 8.310 nan 0.000 0.473 60 Y N 1.471 121.905 120.300 0.224 0.000 2.730 60 Y HA 0.525 5.077 4.550 0.004 0.000 0.325 60 Y C 0.689 176.551 175.900 -0.065 0.000 1.132 60 Y CA -1.356 56.709 58.100 -0.058 0.000 1.206 60 Y CB 0.454 38.891 38.460 -0.039 0.000 1.390 60 Y HN 0.652 nan 8.280 nan 0.000 0.555 61 N N 3.740 122.391 118.700 -0.080 0.000 2.452 61 N HA 0.050 4.792 4.740 0.003 0.000 0.266 61 N C -1.800 173.814 175.510 0.174 0.000 1.175 61 N CA -1.388 51.718 53.050 0.095 0.000 0.945 61 N CB 1.001 39.490 38.487 0.004 0.000 1.063 61 N HN 0.341 nan 8.380 nan 0.000 0.472 62 P HA -0.197 nan 4.420 nan 0.000 0.220 62 P C 0.936 178.311 177.300 0.125 0.000 1.142 62 P CA 1.308 64.509 63.100 0.168 0.000 0.801 62 P CB 0.285 32.081 31.700 0.160 0.000 0.764 63 S N -1.115 114.655 115.700 0.115 0.000 2.412 63 S HA 0.007 4.479 4.470 0.003 0.000 0.223 63 S C 1.895 176.534 174.600 0.065 0.000 1.048 63 S CA 0.230 58.482 58.200 0.087 0.000 0.954 63 S CB -1.213 62.041 63.200 0.090 0.000 0.840 63 S HN -0.033 nan 8.310 nan 0.000 0.503 64 L N 2.193 123.449 121.223 0.056 0.000 2.217 64 L HA 0.202 4.544 4.340 0.003 0.000 0.211 64 L C 2.364 179.222 176.870 -0.020 0.000 1.107 64 L CA 1.180 56.027 54.840 0.012 0.000 0.783 64 L CB -0.796 41.254 42.059 -0.015 0.000 0.919 64 L HN 0.264 nan 8.230 nan 0.000 0.442 65 K N -0.051 120.367 120.400 0.030 0.000 2.071 65 K HA -0.297 4.025 4.320 0.003 0.000 0.217 65 K C 2.131 178.731 176.600 0.001 0.000 1.054 65 K CA 2.142 58.457 56.287 0.046 0.000 0.937 65 K CB -0.679 31.922 32.500 0.168 0.000 0.719 65 K HN 0.506 nan 8.250 nan 0.000 0.454 66 S N 0.964 116.677 115.700 0.022 0.000 2.488 66 S HA -0.175 4.297 4.470 0.003 0.000 0.246 66 S C 1.325 175.915 174.600 -0.016 0.000 0.992 66 S CA 1.412 59.619 58.200 0.013 0.000 0.963 66 S CB -0.363 62.850 63.200 0.021 0.000 0.754 66 S HN 0.432 nan 8.310 nan 0.000 0.519 67 R N 0.486 120.960 120.500 -0.044 0.000 2.590 67 R HA 0.609 4.951 4.340 0.003 0.000 0.410 67 R C 0.160 176.391 176.300 -0.116 0.000 1.010 67 R CA -0.242 55.821 56.100 -0.062 0.000 1.155 67 R CB -0.320 29.956 30.300 -0.039 0.000 1.455 67 R HN 0.626 nan 8.270 nan 0.000 0.567 68 I N -3.117 117.339 120.570 -0.191 0.000 3.458 68 I HA 0.835 5.007 4.170 0.003 0.000 0.316 68 I C -1.280 174.554 176.117 -0.472 0.000 1.202 68 I CA -1.121 59.994 61.300 -0.308 0.000 0.929 68 I CB 2.538 40.318 38.000 -0.367 0.000 1.340 68 I HN 0.095 nan 8.210 nan 0.000 0.481 69 S N 0.637 116.022 115.700 -0.526 0.000 2.622 69 S HA 0.707 5.180 4.470 0.003 0.000 0.275 69 S C -1.366 173.193 174.600 -0.067 0.000 1.112 69 S CA -0.880 57.071 58.200 -0.414 0.000 0.837 69 S CB 1.032 64.182 63.200 -0.084 0.000 1.082 69 S HN 0.792 nan 8.310 nan 0.000 0.456 70 I N 1.140 121.881 120.570 0.286 0.000 2.994 70 I HA 0.756 4.928 4.170 0.003 0.000 0.306 70 I C -0.081 176.233 176.117 0.328 0.000 1.195 70 I CA -0.676 60.848 61.300 0.373 0.000 1.001 70 I CB 2.727 41.059 38.000 0.553 0.000 1.244 70 I HN 1.112 nan 8.210 nan 0.000 0.437 71 T N 0.593 115.351 114.554 0.340 0.000 2.618 71 T HA 0.789 5.142 4.350 0.003 0.000 0.293 71 T C -0.948 173.891 174.700 0.231 0.000 1.093 71 T CA -1.032 61.235 62.100 0.278 0.000 1.061 71 T CB 2.268 71.317 68.868 0.302 0.000 1.498 71 T HN 0.882 nan 8.240 nan 0.000 0.494 72 R N -0.685 119.911 120.500 0.161 0.000 2.690 72 R HA 0.531 4.873 4.340 0.003 0.000 0.269 72 R C -2.095 174.205 176.300 -0.001 0.000 1.037 72 R CA -0.814 55.258 56.100 -0.047 0.000 0.877 72 R CB 1.153 31.410 30.300 -0.072 0.000 1.255 72 R HN 0.583 nan 8.270 nan 0.000 0.467 73 D N 2.270 122.589 120.400 -0.135 0.000 2.557 73 D HA 0.042 4.684 4.640 0.003 0.000 0.236 73 D C 0.899 177.166 176.300 -0.055 0.000 1.154 73 D CA 0.064 54.069 54.000 0.009 0.000 0.985 73 D CB 1.095 41.923 40.800 0.047 0.000 1.010 73 D HN 0.692 nan 8.370 nan 0.000 0.516 74 T N -0.636 113.889 114.554 -0.048 0.000 2.718 74 T HA -0.319 4.033 4.350 0.003 0.000 0.266 74 T C 1.805 176.465 174.700 -0.067 0.000 1.033 74 T CA 2.125 64.181 62.100 -0.073 0.000 1.151 74 T CB -0.270 68.566 68.868 -0.054 0.000 0.853 74 T HN 0.287 nan 8.240 nan 0.000 0.466 75 S N 1.700 117.378 115.700 -0.037 0.000 2.356 75 S HA 0.102 4.575 4.470 0.003 0.000 0.219 75 S C 2.027 176.606 174.600 -0.034 0.000 1.036 75 S CA 0.346 58.528 58.200 -0.031 0.000 0.965 75 S CB -0.326 62.867 63.200 -0.011 0.000 0.864 75 S HN 0.561 nan 8.310 nan 0.000 0.471 76 K N 1.125 121.512 120.400 -0.022 0.000 2.432 76 K HA 0.133 4.455 4.320 0.003 0.000 0.196 76 K C -0.065 176.502 176.600 -0.056 0.000 1.038 76 K CA 0.443 56.716 56.287 -0.022 0.000 0.986 76 K CB -0.312 32.195 32.500 0.011 0.000 0.782 76 K HN 0.492 nan 8.250 nan 0.000 0.485 77 N N 1.663 120.307 118.700 -0.095 0.000 2.681 77 N HA -0.155 4.587 4.740 0.003 0.000 0.265 77 N C -1.671 173.741 175.510 -0.163 0.000 1.157 77 N CA 0.568 53.532 53.050 -0.144 0.000 0.674 77 N CB -0.751 37.666 38.487 -0.118 0.000 0.887 77 N HN 0.259 nan 8.380 nan 0.000 0.557 78 Q N 0.224 119.893 119.800 -0.220 0.000 2.575 78 Q HA 0.655 4.997 4.340 0.003 0.000 0.290 78 Q C -1.104 174.648 176.000 -0.413 0.000 0.963 78 Q CA -0.900 54.715 55.803 -0.313 0.000 0.783 78 Q CB 1.216 29.706 28.738 -0.412 0.000 1.467 78 Q HN 0.254 nan 8.270 nan 0.000 0.402 79 F N -1.208 118.341 119.950 -0.669 0.000 2.611 79 F HA 0.842 5.371 4.527 0.004 0.000 0.324 79 F C -1.216 174.248 175.800 -0.561 0.000 1.061 79 F CA -1.459 56.198 58.000 -0.571 0.000 0.954 79 F CB 1.018 39.841 39.000 -0.295 0.000 1.301 79 F HN 0.375 nan 8.300 nan 0.000 0.482 80 F N 2.036 122.180 119.950 0.323 0.000 2.518 80 F HA 0.553 5.082 4.527 0.004 0.000 0.323 80 F C -0.800 175.202 175.800 0.337 0.000 1.129 80 F CA -1.120 57.030 58.000 0.249 0.000 0.920 80 F CB 2.097 41.155 39.000 0.097 0.000 1.160 80 F HN 0.481 nan 8.300 nan 0.000 0.440 81 L N 3.515 124.958 121.223 0.366 0.000 2.289 81 L HA 0.547 4.889 4.340 0.003 0.000 0.285 81 L C -0.821 175.964 176.870 -0.142 0.000 1.049 81 L CA -0.327 54.469 54.840 -0.074 0.000 0.804 81 L CB 1.298 42.721 42.059 -1.059 0.000 1.195 81 L HN 0.685 nan 8.230 nan 0.000 0.428 82 Q N 4.438 124.164 119.800 -0.123 0.000 2.294 82 Q HA 0.524 4.866 4.340 0.003 0.000 0.264 82 Q C -2.082 173.812 176.000 -0.178 0.000 0.992 82 Q CA -0.105 55.613 55.803 -0.140 0.000 0.747 82 Q CB 1.489 30.184 28.738 -0.073 0.000 1.262 82 Q HN 0.810 nan 8.270 nan 0.000 0.452 83 L N 4.018 125.128 121.223 -0.189 0.000 2.341 83 L HA 0.649 4.991 4.340 0.003 0.000 0.278 83 L C -1.108 175.692 176.870 -0.117 0.000 1.005 83 L CA -0.709 54.035 54.840 -0.160 0.000 0.818 83 L CB 1.398 43.359 42.059 -0.163 0.000 1.259 83 L HN 0.706 nan 8.230 nan 0.000 0.418 84 N N 2.438 121.081 118.700 -0.094 0.000 2.430 84 N HA 0.212 4.954 4.740 0.003 0.000 0.292 84 N C -0.226 175.255 175.510 -0.049 0.000 1.051 84 N CA 0.059 53.068 53.050 -0.069 0.000 0.917 84 N CB 1.695 40.145 38.487 -0.061 0.000 1.164 84 N HN 0.655 nan 8.380 nan 0.000 0.484 85 S N -1.170 114.505 115.700 -0.041 0.000 3.578 85 S HA -0.152 4.320 4.470 0.003 0.000 0.449 85 S C -0.315 174.274 174.600 -0.019 0.000 0.853 85 S CA -0.357 57.827 58.200 -0.027 0.000 1.348 85 S CB -2.231 60.957 63.200 -0.020 0.000 0.907 85 S HN 0.336 nan 8.310 nan 0.000 0.627 86 V N 4.075 123.977 119.914 -0.021 0.000 2.397 86 V HA 0.444 4.566 4.120 0.003 0.000 0.262 86 V C 1.649 177.748 176.094 0.008 0.000 1.047 86 V CA 0.364 62.661 62.300 -0.005 0.000 1.003 86 V CB 0.122 31.938 31.823 -0.012 0.000 1.037 86 V HN 1.021 nan 8.190 nan 0.000 0.480 87 T N 1.856 116.421 114.554 0.019 0.000 2.865 87 T HA 0.143 4.495 4.350 0.003 0.000 0.302 87 T C 1.363 176.082 174.700 0.031 0.000 1.078 87 T CA 0.320 62.432 62.100 0.019 0.000 0.942 87 T CB 0.746 69.624 68.868 0.017 0.000 1.387 87 T HN 0.485 nan 8.240 nan 0.000 0.557 88 T N 0.642 115.211 114.554 0.025 0.000 2.770 88 T HA -0.038 4.314 4.350 0.003 0.000 0.263 88 T C 1.944 176.671 174.700 0.046 0.000 1.039 88 T CA 0.969 63.086 62.100 0.029 0.000 1.142 88 T CB -0.421 68.455 68.868 0.014 0.000 0.868 88 T HN 0.585 nan 8.240 nan 0.000 0.435 89 E N 1.798 122.019 120.200 0.036 0.000 2.147 89 E HA -0.188 4.164 4.350 0.003 0.000 0.199 89 E C 1.769 178.465 176.600 0.160 0.000 1.005 89 E CA 1.110 57.532 56.400 0.036 0.000 0.810 89 E CB -0.426 29.273 29.700 -0.003 0.000 0.736 89 E HN 0.549 nan 8.360 nan 0.000 0.460 90 D N 0.643 121.144 120.400 0.170 0.000 2.351 90 D HA -0.068 4.574 4.640 0.003 0.000 0.216 90 D C 0.194 176.611 176.300 0.195 0.000 0.968 90 D CA 0.516 54.654 54.000 0.229 0.000 0.899 90 D CB -0.316 40.580 40.800 0.160 0.000 0.907 90 D HN 0.048 nan 8.370 nan 0.000 0.514 91 T N 1.497 116.142 114.554 0.151 0.000 2.792 91 T HA 0.358 4.710 4.350 0.003 0.000 0.286 91 T C 0.394 175.152 174.700 0.097 0.000 0.970 91 T CA 0.199 62.361 62.100 0.103 0.000 1.187 91 T CB 0.606 69.520 68.868 0.077 0.000 0.915 91 T HN 0.213 nan 8.240 nan 0.000 0.529 92 A N 3.710 126.505 122.820 -0.041 0.000 2.775 92 A HA 0.699 5.022 4.320 0.003 0.000 0.305 92 A C -0.453 176.923 177.584 -0.345 0.000 1.082 92 A CA -0.980 50.948 52.037 -0.183 0.000 0.591 92 A CB 0.631 19.419 19.000 -0.354 0.000 1.472 92 A HN 0.551 nan 8.150 nan 0.000 0.636 93 T N 0.267 114.560 114.554 -0.436 0.000 2.925 93 T HA 0.689 5.041 4.350 0.003 0.000 0.285 93 T C -1.363 172.919 174.700 -0.696 0.000 1.021 93 T CA 0.173 62.023 62.100 -0.416 0.000 1.042 93 T CB 0.726 69.462 68.868 -0.220 0.000 1.037 93 T HN 0.384 nan 8.240 nan 0.000 0.481 94 Y N 0.439 120.539 120.300 -0.332 0.000 2.485 94 Y HA 0.704 5.256 4.550 0.003 0.000 0.345 94 Y C -0.721 174.980 175.900 -0.332 0.000 0.998 94 Y CA -1.097 56.868 58.100 -0.225 0.000 1.059 94 Y CB 1.624 39.951 38.460 -0.222 0.000 1.234 94 Y HN 0.524 nan 8.280 nan 0.000 0.461 95 F N 0.866 121.143 119.950 0.544 0.000 2.591 95 F HA 0.547 5.077 4.527 0.004 0.000 0.309 95 F C -0.889 175.240 175.800 0.548 0.000 1.098 95 F CA -1.392 56.924 58.000 0.527 0.000 0.937 95 F CB 1.522 40.824 39.000 0.504 0.000 1.250 95 F HN 0.522 nan 8.300 nan 0.000 0.447 96 c N 1.920 120.826 118.600 0.509 0.000 2.351 96 c HA 0.986 5.558 4.570 0.003 0.000 0.326 96 c C -0.384 173.685 174.090 -0.035 0.000 1.272 96 c CA -1.199 55.142 56.329 0.020 0.000 1.650 96 c CB 0.162 42.540 42.510 -0.219 0.000 2.257 96 c HN 0.727 nan 8.230 nan 0.000 0.505 97 V N 0.365 120.132 119.914 -0.245 0.000 2.841 97 V HA 0.603 4.726 4.120 0.003 0.000 0.310 97 V C -0.235 175.626 176.094 -0.389 0.000 1.090 97 V CA -0.921 61.121 62.300 -0.429 0.000 0.930 97 V CB 1.532 32.735 31.823 -1.034 0.000 1.014 97 V HN 1.049 nan 8.190 nan 0.000 0.425 98 R N 2.303 122.581 120.500 -0.370 0.000 2.343 98 R HA 0.369 4.711 4.340 0.003 0.000 0.326 98 R C 0.569 176.616 176.300 -0.422 0.000 1.055 98 R CA 0.411 56.169 56.100 -0.570 0.000 0.961 98 R CB 0.497 30.556 30.300 -0.401 0.000 0.978 98 R HN 1.189 nan 8.270 nan 0.000 0.443 99 G N 4.813 113.369 108.800 -0.407 0.000 2.621 99 G HA2 -0.020 3.942 3.960 0.003 0.000 0.306 99 G HA3 -0.020 3.942 3.960 0.003 0.000 0.306 99 G C -0.563 174.303 174.900 -0.056 0.000 0.893 99 G CA -0.308 44.712 45.100 -0.133 0.000 1.486 99 G HN 0.617 nan 8.290 nan 0.000 0.477 100 Y N 2.048 122.205 120.300 -0.239 0.000 2.240 100 Y HA 0.119 4.669 4.550 0.001 0.000 0.341 100 Y C 1.042 176.909 175.900 -0.054 0.000 1.326 100 Y CA -0.412 57.515 58.100 -0.290 0.000 1.569 100 Y CB 0.567 38.831 38.460 -0.326 0.000 1.426 100 Y HN 0.487 nan 8.280 nan 0.000 0.587 101 D N 0.819 121.017 120.400 -0.336 0.000 2.694 101 D HA -0.231 4.411 4.640 0.003 0.000 0.223 101 D C 0.012 176.349 176.300 0.061 0.000 1.158 101 D CA 1.484 55.360 54.000 -0.207 0.000 0.859 101 D CB -0.200 40.559 40.800 -0.069 0.000 1.210 101 D HN 0.631 nan 8.370 nan 0.000 0.506 102 Y N -0.469 119.721 120.300 -0.183 0.000 4.047 102 Y HA -0.311 4.239 4.550 0.001 0.000 0.213 102 Y C 0.620 176.474 175.900 -0.076 0.000 1.112 102 Y CA 0.569 58.557 58.100 -0.187 0.000 1.644 102 Y CB -2.366 36.042 38.460 -0.087 0.000 1.519 102 Y HN 0.446 nan 8.280 nan 0.000 0.624 103 F N -2.137 117.822 119.950 0.016 0.000 2.145 103 F HA -0.058 4.471 4.527 0.004 0.000 0.458 103 F C 0.324 176.114 175.800 -0.017 0.000 1.218 103 F CA 0.127 58.095 58.000 -0.053 0.000 1.489 103 F CB -0.978 37.941 39.000 -0.134 0.000 2.341 103 F HN 0.390 nan 8.300 nan 0.000 0.736 104 A N 5.918 128.851 122.820 0.189 0.000 2.517 104 A HA 0.518 4.840 4.320 0.003 0.000 0.300 104 A C -0.251 177.372 177.584 0.066 0.000 1.225 104 A CA -0.931 51.175 52.037 0.116 0.000 0.883 104 A CB 0.360 19.433 19.000 0.122 0.000 1.459 104 A HN 0.425 nan 8.150 nan 0.000 0.437 105 M N 2.602 122.215 119.600 0.022 0.000 2.736 105 M HA 0.021 4.503 4.480 0.003 0.000 0.396 105 M C 0.467 176.778 176.300 0.018 0.000 1.788 105 M CA 0.634 55.875 55.300 -0.098 0.000 1.138 105 M CB -1.221 31.166 32.600 -0.355 0.000 2.138 105 M HN 0.688 nan 8.290 nan 0.000 0.479 106 D N 1.520 121.850 120.400 -0.116 0.000 2.358 106 D HA 0.080 4.722 4.640 0.003 0.000 0.224 106 D C -0.879 175.155 176.300 -0.443 0.000 1.123 106 D CA -0.038 53.794 54.000 -0.281 0.000 0.833 106 D CB -0.153 40.327 40.800 -0.533 0.000 0.946 106 D HN 0.498 nan 8.370 nan 0.000 0.505 107 Y N -0.722 119.555 120.300 -0.038 0.000 2.282 107 Y HA 0.307 4.859 4.550 0.002 0.000 0.317 107 Y C -1.395 174.512 175.900 0.012 0.000 1.236 107 Y CA -1.299 56.813 58.100 0.019 0.000 1.134 107 Y CB 0.564 38.983 38.460 -0.068 0.000 1.267 107 Y HN -0.185 nan 8.280 nan 0.000 0.410 108 W N 1.776 123.151 121.300 0.125 0.000 2.639 108 W HA 0.744 5.405 4.660 0.002 0.000 0.347 108 W C 0.506 177.144 176.519 0.197 0.000 1.067 108 W CA -1.022 56.387 57.345 0.105 0.000 1.218 108 W CB 1.722 31.144 29.460 -0.064 0.000 1.393 108 W HN 0.692 nan 8.180 nan 0.000 0.557 109 G N 0.721 109.819 108.800 0.497 0.000 2.448 109 G HA2 0.268 4.230 3.960 0.003 0.000 0.285 109 G HA3 0.268 4.230 3.960 0.003 0.000 0.285 109 G C 0.608 175.860 174.900 0.587 0.000 1.176 109 G CA -0.445 44.934 45.100 0.465 0.000 0.852 109 G HN 0.657 nan 8.290 nan 0.000 0.530 110 Q N 0.812 120.856 119.800 0.406 0.000 2.014 110 Q HA 0.188 4.530 4.340 0.003 0.000 0.207 110 Q C 1.040 177.339 176.000 0.499 0.000 0.993 110 Q CA 1.018 57.050 55.803 0.382 0.000 0.850 110 Q CB -0.293 28.580 28.738 0.226 0.000 0.916 110 Q HN 1.304 nan 8.270 nan 0.000 0.417 111 G N -0.890 108.053 108.800 0.238 0.000 2.321 111 G HA2 0.235 4.197 3.960 0.003 0.000 0.339 111 G HA3 0.235 4.197 3.960 0.003 0.000 0.339 111 G C -1.556 173.269 174.900 -0.124 0.000 1.518 111 G CA -0.259 44.726 45.100 -0.191 0.000 0.994 111 G HN 0.239 nan 8.290 nan 0.000 0.668 112 T N -0.826 113.597 114.554 -0.217 0.000 2.991 112 T HA 0.647 4.999 4.350 0.003 0.000 0.303 112 T C -0.366 174.298 174.700 -0.059 0.000 1.015 112 T CA 0.368 62.426 62.100 -0.070 0.000 1.007 112 T CB 1.520 70.382 68.868 -0.009 0.000 1.034 112 T HN 1.549 nan 8.240 nan 0.000 0.446 113 S N 4.093 119.778 115.700 -0.025 0.000 2.411 113 S HA 0.595 5.067 4.470 0.003 0.000 0.294 113 S C -0.380 174.235 174.600 0.025 0.000 1.115 113 S CA -0.494 57.698 58.200 -0.014 0.000 1.071 113 S CB -0.024 63.170 63.200 -0.009 0.000 0.967 113 S HN 0.604 nan 8.310 nan 0.000 0.488 114 V N 5.798 125.749 119.914 0.061 0.000 2.398 114 V HA 0.484 4.606 4.120 0.003 0.000 0.286 114 V C 0.230 176.362 176.094 0.062 0.000 1.026 114 V CA -0.495 61.864 62.300 0.098 0.000 0.868 114 V CB 1.874 33.861 31.823 0.274 0.000 0.982 114 V HN 0.913 nan 8.190 nan 0.000 0.443 115 T N 4.426 119.005 114.554 0.041 0.000 2.856 115 T HA 0.766 5.118 4.350 0.003 0.000 0.283 115 T C -0.354 174.363 174.700 0.029 0.000 1.008 115 T CA -0.375 61.744 62.100 0.031 0.000 0.997 115 T CB 1.912 70.791 68.868 0.019 0.000 0.992 115 T HN 0.372 nan 8.240 nan 0.000 0.454 116 V N 0.000 119.933 119.914 0.032 0.000 2.409 116 V HA 0.000 4.122 4.120 0.003 0.000 0.244 116 V CA 0.000 62.315 62.300 0.025 0.000 1.235 116 V CB 0.000 31.845 31.823 0.037 0.000 1.184 116 V HN 0.000 nan 8.190 nan 0.000 0.556