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 1oaz_1_H DATA FIRST_RESID 1 DATA SEQUENCE EVQLQQSGAE LVKPGASVKL ScKASGYTFT SYWMHWVKQR PGRGLEWIGR DATA SEQUENCE IDPNGGGTKY NEKFKSKATL TVDKPSSTAY MQLSSLTSED SAVYYcARMW DATA SEQUENCE YYGTYYFDYW GQGTTLTVSS AA 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.588 176.600 -0.020 0.000 1.382 1 E CA 0.000 56.412 56.400 0.020 0.000 0.976 1 E CB 0.000 29.712 29.700 0.021 0.000 0.812 2 V N 2.799 122.618 119.914 -0.159 0.000 2.529 2 V HA 0.140 4.260 4.120 0.000 0.000 0.292 2 V C 0.007 175.991 176.094 -0.182 0.000 1.028 2 V CA 1.134 63.231 62.300 -0.338 0.000 1.074 2 V CB 1.022 32.207 31.823 -1.062 0.000 0.958 2 V HN 0.202 nan 8.190 nan 0.000 0.481 3 Q N 3.978 123.767 119.800 -0.019 0.000 2.340 3 Q HA 0.629 4.969 4.340 0.000 0.000 0.276 3 Q C -1.654 174.412 176.000 0.109 0.000 1.048 3 Q CA -0.711 55.141 55.803 0.082 0.000 0.832 3 Q CB 2.592 31.377 28.738 0.079 0.000 1.373 3 Q HN 0.648 nan 8.270 nan 0.000 0.409 4 L N 2.490 123.787 121.223 0.124 0.000 2.372 4 L HA 0.478 4.818 4.340 0.000 0.000 0.273 4 L C -0.754 176.165 176.870 0.082 0.000 0.989 4 L CA -0.498 54.401 54.840 0.099 0.000 0.841 4 L CB 1.700 43.812 42.059 0.089 0.000 1.225 4 L HN 0.403 nan 8.230 nan 0.000 0.414 5 Q N 3.244 123.078 119.800 0.056 0.000 2.331 5 Q HA 0.474 4.815 4.340 0.000 0.000 0.267 5 Q C -1.131 174.893 176.000 0.039 0.000 1.006 5 Q CA -0.506 55.329 55.803 0.054 0.000 0.818 5 Q CB 3.277 32.043 28.738 0.048 0.000 1.276 5 Q HN 0.605 nan 8.270 nan 0.000 0.450 6 Q N 0.193 120.026 119.800 0.054 0.000 2.252 6 Q HA 0.429 4.769 4.340 0.000 0.000 0.256 6 Q C -0.000 176.044 176.000 0.074 0.000 1.020 6 Q CA -0.646 55.199 55.803 0.070 0.000 0.913 6 Q CB 1.423 30.217 28.738 0.093 0.000 1.286 6 Q HN 0.727 nan 8.270 nan 0.000 0.480 7 S N -0.629 115.126 115.700 0.091 0.000 2.596 7 S HA 0.390 4.860 4.470 0.000 0.000 0.260 7 S C 0.551 175.192 174.600 0.069 0.000 1.336 7 S CA -0.471 57.775 58.200 0.077 0.000 0.993 7 S CB 0.307 63.559 63.200 0.087 0.000 0.923 7 S HN 0.690 nan 8.310 nan 0.000 0.567 8 G N -0.473 108.361 108.800 0.057 0.000 2.653 8 G HA2 0.500 4.460 3.960 0.000 0.000 0.265 8 G HA3 0.500 4.460 3.960 0.000 0.000 0.265 8 G C 0.075 175.005 174.900 0.050 0.000 1.237 8 G CA -0.578 44.551 45.100 0.049 0.000 0.946 8 G HN 1.295 nan 8.290 nan 0.000 0.522 9 A N 0.381 123.227 122.820 0.043 0.000 2.473 9 A HA 0.378 4.698 4.320 0.000 0.000 0.282 9 A C 0.609 178.218 177.584 0.041 0.000 1.163 9 A CA 0.019 52.081 52.037 0.042 0.000 0.827 9 A CB -0.098 18.922 19.000 0.034 0.000 1.098 9 A HN 0.528 nan 8.150 nan 0.000 0.515 10 E N 1.201 121.431 120.200 0.049 0.000 2.314 10 E HA 0.440 4.790 4.350 0.000 0.000 0.262 10 E C -0.847 175.776 176.600 0.039 0.000 1.093 10 E CA -0.385 56.041 56.400 0.043 0.000 0.908 10 E CB 1.775 31.504 29.700 0.048 0.000 1.091 10 E HN 0.619 nan 8.360 nan 0.000 0.425 11 L N 2.063 123.305 121.223 0.031 0.000 2.482 11 L HA 0.340 4.680 4.340 0.000 0.000 0.269 11 L C -1.138 175.745 176.870 0.022 0.000 0.967 11 L CA -0.717 54.139 54.840 0.027 0.000 0.851 11 L CB 1.552 43.625 42.059 0.023 0.000 1.242 11 L HN 0.317 nan 8.230 nan 0.000 0.404 12 V N 1.185 121.112 119.914 0.023 0.000 2.962 12 V HA 0.595 4.715 4.120 0.000 0.000 0.313 12 V C -0.561 175.541 176.094 0.014 0.000 1.099 12 V CA -1.101 61.208 62.300 0.015 0.000 0.971 12 V CB 2.106 33.938 31.823 0.014 0.000 1.028 12 V HN 0.662 nan 8.190 nan 0.000 0.430 13 K N 2.580 122.985 120.400 0.007 0.000 2.154 13 K HA 0.563 4.883 4.320 0.000 0.000 0.264 13 K C -2.662 173.940 176.600 0.004 0.000 1.008 13 K CA -1.627 54.663 56.287 0.005 0.000 0.937 13 K CB 0.754 33.255 32.500 0.001 0.000 1.002 13 K HN 0.569 nan 8.250 nan 0.000 0.469 14 P HA 0.066 nan 4.420 nan 0.000 0.271 14 P C 0.397 177.694 177.300 -0.005 0.000 1.216 14 P CA 0.364 63.465 63.100 0.002 0.000 0.771 14 P CB 0.906 32.608 31.700 0.003 0.000 0.864 15 G N 1.198 109.992 108.800 -0.009 0.000 2.234 15 G HA2 -0.138 3.822 3.960 0.000 0.000 0.235 15 G HA3 -0.138 3.822 3.960 0.000 0.000 0.235 15 G C 0.454 175.343 174.900 -0.019 0.000 0.997 15 G CA 0.105 45.196 45.100 -0.015 0.000 0.623 15 G HN 0.847 nan 8.290 nan 0.000 0.514 16 A N -0.217 122.593 122.820 -0.017 0.000 2.257 16 A HA 0.904 5.224 4.320 0.000 0.000 0.290 16 A C 0.605 178.172 177.584 -0.029 0.000 1.201 16 A CA 0.831 52.856 52.037 -0.021 0.000 0.863 16 A CB 0.893 19.884 19.000 -0.016 0.000 1.256 16 A HN 1.023 nan 8.150 nan 0.000 0.506 17 S N -2.215 113.464 115.700 -0.035 0.000 2.638 17 S HA 0.689 5.159 4.470 0.000 0.000 0.302 17 S C -1.164 173.408 174.600 -0.047 0.000 1.096 17 S CA -0.437 57.735 58.200 -0.048 0.000 0.953 17 S CB 1.695 64.861 63.200 -0.058 0.000 1.107 17 S HN 1.281 nan 8.310 nan 0.000 0.503 18 V N 1.808 121.684 119.914 -0.064 0.000 2.932 18 V HA 0.592 4.712 4.120 0.000 0.000 0.307 18 V C -1.592 174.451 176.094 -0.086 0.000 1.147 18 V CA -0.651 61.613 62.300 -0.060 0.000 0.951 18 V CB 2.018 33.812 31.823 -0.047 0.000 1.031 18 V HN 0.806 nan 8.190 nan 0.000 0.426 19 K N 6.474 126.840 120.400 -0.056 0.000 2.394 19 K HA 0.611 4.931 4.320 0.000 0.000 0.260 19 K C -1.504 175.106 176.600 0.018 0.000 0.967 19 K CA -0.618 55.644 56.287 -0.043 0.000 0.855 19 K CB 1.214 33.693 32.500 -0.034 0.000 1.101 19 K HN 0.714 nan 8.250 nan 0.000 0.433 20 L N 3.586 124.795 121.223 -0.024 0.000 2.282 20 L HA 0.336 4.676 4.340 0.000 0.000 0.288 20 L C 0.420 177.392 176.870 0.171 0.000 1.033 20 L CA -0.699 54.174 54.840 0.054 0.000 0.807 20 L CB 1.605 43.665 42.059 0.001 0.000 1.209 20 L HN 0.680 nan 8.230 nan 0.000 0.423 21 S N 0.993 116.812 115.700 0.197 0.000 2.713 21 S HA 0.567 5.038 4.470 0.000 0.000 0.283 21 S C -0.362 174.323 174.600 0.142 0.000 1.161 21 S CA -0.769 57.465 58.200 0.057 0.000 0.999 21 S CB 1.989 65.188 63.200 -0.001 0.000 1.039 21 S HN 0.737 nan 8.310 nan 0.000 0.548 22 c N 1.890 120.479 118.600 -0.020 0.000 3.384 22 c HA 0.525 5.095 4.570 0.000 0.000 0.294 22 c C -0.482 173.561 174.090 -0.078 0.000 1.062 22 c CA -0.691 55.632 56.329 -0.011 0.000 1.325 22 c CB -0.963 41.519 42.510 -0.046 0.000 1.793 22 c HN 1.079 nan 8.230 nan 0.000 0.563 23 K N 3.255 123.608 120.400 -0.079 0.000 2.472 23 K HA 0.481 4.801 4.320 0.000 0.000 0.280 23 K C 0.085 176.658 176.600 -0.044 0.000 1.028 23 K CA 0.743 56.969 56.287 -0.101 0.000 1.045 23 K CB 0.473 32.937 32.500 -0.060 0.000 0.902 23 K HN 0.819 nan 8.250 nan 0.000 0.478 24 A N 3.886 126.653 122.820 -0.088 0.000 2.318 24 A HA 0.637 4.957 4.320 0.000 0.000 0.324 24 A C -0.926 176.632 177.584 -0.043 0.000 1.170 24 A CA -0.368 51.700 52.037 0.052 0.000 0.810 24 A CB 0.886 20.020 19.000 0.223 0.000 1.198 24 A HN 0.870 nan 8.150 nan 0.000 0.484 25 S N 0.500 116.240 115.700 0.067 0.000 2.607 25 S HA 0.769 5.239 4.470 0.000 0.000 0.273 25 S C 0.481 175.162 174.600 0.135 0.000 1.148 25 S CA 0.011 58.224 58.200 0.023 0.000 0.833 25 S CB 1.200 64.408 63.200 0.013 0.000 1.130 25 S HN 2.564 nan 8.310 nan 0.000 0.470 26 G N -0.107 108.745 108.800 0.087 0.000 2.179 26 G HA2 -0.116 3.844 3.960 0.000 0.000 0.260 26 G HA3 -0.116 3.844 3.960 0.000 0.000 0.260 26 G C -0.277 174.753 174.900 0.218 0.000 0.977 26 G CA 1.045 46.215 45.100 0.117 0.000 0.641 26 G HN 2.169 nan 8.290 nan 0.000 0.533 27 Y N -2.394 117.924 120.300 0.031 0.000 2.677 27 Y HA 0.676 5.226 4.550 0.000 0.000 0.334 27 Y C -0.096 175.925 175.900 0.202 0.000 1.196 27 Y CA -0.973 57.189 58.100 0.103 0.000 1.059 27 Y CB 0.240 38.719 38.460 0.032 0.000 1.315 27 Y HN 0.195 nan 8.280 nan 0.000 0.455 28 T N 3.789 118.478 114.554 0.224 0.000 2.761 28 T HA 0.039 4.390 4.350 0.000 0.000 0.287 28 T C 0.561 175.307 174.700 0.076 0.000 0.931 28 T CA 0.109 62.280 62.100 0.117 0.000 1.164 28 T CB -0.148 68.811 68.868 0.151 0.000 0.876 28 T HN 0.621 nan 8.240 nan 0.000 0.534 29 F N 3.911 123.721 119.950 -0.233 0.000 2.202 29 F HA -0.118 4.409 4.527 0.000 0.000 0.301 29 F C 2.383 178.253 175.800 0.117 0.000 1.082 29 F CA 1.609 59.500 58.000 -0.181 0.000 1.313 29 F CB -0.454 38.462 39.000 -0.141 0.000 1.024 29 F HN 0.588 nan 8.300 nan 0.000 0.495 30 T N -3.277 111.279 114.554 0.004 0.000 3.278 30 T HA 0.147 4.497 4.350 0.000 0.000 0.251 30 T C 1.177 175.872 174.700 -0.008 0.000 1.039 30 T CA 0.547 62.611 62.100 -0.060 0.000 0.935 30 T CB -0.405 68.480 68.868 0.027 0.000 1.034 30 T HN 0.140 nan 8.240 nan 0.000 0.575 31 S N 0.068 115.750 115.700 -0.031 0.000 2.559 31 S HA 0.360 4.830 4.470 0.000 0.000 0.226 31 S C -0.839 173.445 174.600 -0.527 0.000 1.000 31 S CA -0.568 57.462 58.200 -0.283 0.000 0.948 31 S CB 0.070 62.945 63.200 -0.541 0.000 0.870 31 S HN 0.680 nan 8.310 nan 0.000 0.497 32 Y N -0.545 119.912 120.300 0.261 0.000 2.504 32 Y HA 0.480 5.030 4.550 0.000 0.000 0.344 32 Y C -0.488 175.595 175.900 0.305 0.000 1.023 32 Y CA -1.838 56.414 58.100 0.254 0.000 1.020 32 Y CB 0.456 39.049 38.460 0.221 0.000 1.282 32 Y HN 0.065 nan 8.280 nan 0.000 0.454 33 W N 2.624 124.086 121.300 0.271 0.000 2.034 33 W HA 0.377 5.037 4.660 0.000 0.000 0.357 33 W C -0.060 176.549 176.519 0.150 0.000 1.326 33 W CA -1.056 56.333 57.345 0.074 0.000 1.318 33 W CB 0.282 29.750 29.460 0.012 0.000 1.193 33 W HN 0.419 nan 8.180 nan 0.000 0.620 34 M N 1.485 121.276 119.600 0.318 0.000 2.134 34 M HA 0.206 4.686 4.480 0.000 0.000 0.249 34 M C -1.235 175.177 176.300 0.186 0.000 0.955 34 M CA -0.253 55.190 55.300 0.239 0.000 1.037 34 M CB 0.229 32.942 32.600 0.189 0.000 2.110 34 M HN 0.330 nan 8.290 nan 0.000 0.449 35 H N 1.607 120.743 119.070 0.109 0.000 2.581 35 H HA 0.640 5.196 4.556 0.000 0.000 0.369 35 H C -1.369 173.920 175.328 -0.065 0.000 1.351 35 H CA 0.635 56.798 56.048 0.191 0.000 1.434 35 H CB 0.673 30.678 29.762 0.406 0.000 1.558 35 H HN 0.676 nan 8.280 nan 0.000 0.608 36 W N -0.092 121.279 121.300 0.117 0.000 2.957 36 W HA 0.542 5.202 4.660 0.000 0.000 0.336 36 W C -1.370 175.164 176.519 0.026 0.000 1.087 36 W CA -0.478 56.881 57.345 0.023 0.000 1.235 36 W CB 1.401 30.829 29.460 -0.054 0.000 1.399 36 W HN 0.252 nan 8.180 nan 0.000 0.480 37 V N 2.531 122.623 119.914 0.296 0.000 2.960 37 V HA 0.561 4.681 4.120 0.000 0.000 0.315 37 V C -0.580 175.699 176.094 0.308 0.000 1.087 37 V CA -1.605 60.862 62.300 0.278 0.000 0.982 37 V CB 2.080 34.090 31.823 0.312 0.000 1.039 37 V HN 0.375 nan 8.190 nan 0.000 0.437 38 K N 2.455 122.959 120.400 0.173 0.000 2.413 38 K HA 0.525 4.845 4.320 0.000 0.000 0.257 38 K C -0.996 175.637 176.600 0.056 0.000 0.946 38 K CA -0.512 55.781 56.287 0.009 0.000 0.823 38 K CB 1.659 34.157 32.500 -0.003 0.000 1.109 38 K HN 0.819 nan 8.250 nan 0.000 0.427 39 Q N 4.734 124.542 119.800 0.013 0.000 2.381 39 Q HA 0.298 4.638 4.340 0.000 0.000 0.263 39 Q C -1.288 174.711 176.000 -0.001 0.000 1.030 39 Q CA -0.685 55.170 55.803 0.088 0.000 0.772 39 Q CB 1.139 30.041 28.738 0.272 0.000 1.232 39 Q HN 0.481 nan 8.270 nan 0.000 0.476 40 R N 3.427 123.936 120.500 0.015 0.000 2.668 40 R HA 0.514 4.854 4.340 0.000 0.000 0.279 40 R C -2.436 173.879 176.300 0.025 0.000 0.976 40 R CA -2.049 54.055 56.100 0.008 0.000 0.978 40 R CB 1.218 31.530 30.300 0.020 0.000 1.133 40 R HN 0.498 nan 8.270 nan 0.000 0.484 41 P HA 0.044 nan 4.420 nan 0.000 0.262 41 P C 0.151 177.465 177.300 0.023 0.000 1.199 41 P CA 0.827 63.939 63.100 0.020 0.000 0.763 41 P CB 0.629 32.339 31.700 0.016 0.000 0.790 42 G N 3.152 111.965 108.800 0.022 0.000 2.148 42 G HA2 -0.311 3.650 3.960 0.000 0.000 0.254 42 G HA3 -0.311 3.650 3.960 0.000 0.000 0.254 42 G C 0.943 175.861 174.900 0.030 0.000 0.981 42 G CA 0.045 45.158 45.100 0.022 0.000 0.670 42 G HN 0.505 nan 8.290 nan 0.000 0.528 43 R N -0.706 119.817 120.500 0.037 0.000 2.509 43 R HA 0.495 4.835 4.340 0.000 0.000 0.297 43 R C 1.949 178.284 176.300 0.058 0.000 0.951 43 R CA 1.478 57.608 56.100 0.051 0.000 1.103 43 R CB 0.293 30.630 30.300 0.063 0.000 1.283 43 R HN 1.461 nan 8.270 nan 0.000 0.534 44 G N 0.810 109.636 108.800 0.044 0.000 2.565 44 G HA2 -0.333 3.627 3.960 0.000 0.000 0.295 44 G HA3 -0.333 3.627 3.960 0.000 0.000 0.295 44 G C -0.443 174.494 174.900 0.062 0.000 1.165 44 G CA 0.220 45.343 45.100 0.039 0.000 0.977 44 G HN 0.130 nan 8.290 nan 0.000 0.546 45 L N 0.338 121.609 121.223 0.080 0.000 2.323 45 L HA 0.814 5.155 4.340 0.000 0.000 0.265 45 L C -0.122 176.843 176.870 0.160 0.000 1.012 45 L CA -0.681 54.234 54.840 0.125 0.000 0.820 45 L CB 2.238 44.370 42.059 0.122 0.000 1.334 45 L HN 0.625 nan 8.230 nan 0.000 0.427 46 E N 0.978 121.291 120.200 0.188 0.000 2.317 46 E HA 0.101 4.451 4.350 0.000 0.000 0.270 46 E C -1.867 174.848 176.600 0.192 0.000 0.899 46 E CA -0.596 55.933 56.400 0.214 0.000 0.814 46 E CB 1.917 31.752 29.700 0.225 0.000 1.296 46 E HN 0.428 nan 8.360 nan 0.000 0.404 47 W N 6.001 127.349 121.300 0.080 0.000 2.251 47 W HA 0.139 4.799 4.660 0.000 0.000 0.327 47 W C 0.084 176.551 176.519 -0.087 0.000 1.361 47 W CA 0.279 57.661 57.345 0.062 0.000 1.234 47 W CB 0.366 29.910 29.460 0.139 0.000 1.212 47 W HN 0.646 nan 8.180 nan 0.000 0.557 48 I N 4.265 124.363 120.570 -0.786 0.000 2.947 48 I HA 0.369 4.539 4.170 0.000 0.000 0.263 48 I C 1.358 176.798 176.117 -1.129 0.000 1.130 48 I CA 0.751 61.479 61.300 -0.953 0.000 1.448 48 I CB -0.246 37.366 38.000 -0.646 0.000 1.222 48 I HN 0.549 nan 8.210 nan 0.000 0.453 49 G N 0.862 108.801 108.800 -1.435 0.000 2.316 49 G HA2 0.461 4.421 3.960 0.000 0.000 0.296 49 G HA3 0.461 4.421 3.960 0.000 0.000 0.296 49 G C -1.607 173.060 174.900 -0.388 0.000 1.399 49 G CA -0.910 43.475 45.100 -1.191 0.000 0.833 49 G HN 0.217 nan 8.290 nan 0.000 0.565 50 R N -1.192 119.125 120.500 -0.305 0.000 2.867 50 R HA 0.900 5.240 4.340 0.000 0.000 0.268 50 R C -1.158 174.879 176.300 -0.438 0.000 1.014 50 R CA -1.047 54.819 56.100 -0.389 0.000 0.946 50 R CB 2.283 32.119 30.300 -0.774 0.000 1.208 50 R HN 0.884 nan 8.270 nan 0.000 0.477 51 I N 0.842 121.198 120.570 -0.356 0.000 2.644 51 I HA 0.282 4.452 4.170 0.000 0.000 0.291 51 I C -1.595 174.318 176.117 -0.339 0.000 1.180 51 I CA -0.793 60.313 61.300 -0.324 0.000 1.040 51 I CB 2.361 40.295 38.000 -0.111 0.000 1.255 51 I HN 0.771 nan 8.210 nan 0.000 0.422 52 D N 9.043 129.177 120.400 -0.442 0.000 2.339 52 D HA 0.340 4.980 4.640 0.000 0.000 0.241 52 D C -1.904 174.327 176.300 -0.116 0.000 1.183 52 D CA -2.253 51.593 54.000 -0.257 0.000 0.859 52 D CB 1.771 42.383 40.800 -0.312 0.000 1.067 52 D HN 0.246 nan 8.370 nan 0.000 0.484 53 P HA -0.058 nan 4.420 nan 0.000 0.226 53 P C -0.164 177.109 177.300 -0.046 0.000 1.153 53 P CA 0.496 63.509 63.100 -0.144 0.000 0.777 53 P CB 0.114 31.469 31.700 -0.574 0.000 0.794 54 N N 0.114 118.802 118.700 -0.020 0.000 2.602 54 N HA 0.352 5.092 4.740 0.000 0.000 0.238 54 N C 1.046 176.558 175.510 0.004 0.000 1.084 54 N CA 0.542 53.601 53.050 0.015 0.000 0.952 54 N CB -0.629 37.886 38.487 0.046 0.000 1.244 54 N HN 0.084 nan 8.380 nan 0.000 0.512 55 G N 1.852 110.655 108.800 0.006 0.000 2.278 55 G HA2 -0.157 3.803 3.960 0.000 0.000 0.210 55 G HA3 -0.157 3.803 3.960 0.000 0.000 0.210 55 G C 0.717 175.608 174.900 -0.015 0.000 1.000 55 G CA -0.048 45.050 45.100 -0.004 0.000 0.635 55 G HN 1.437 nan 8.290 nan 0.000 0.495 56 G N 0.015 108.799 108.800 -0.027 0.000 2.198 56 G HA2 0.266 4.226 3.960 0.000 0.000 0.257 56 G HA3 0.266 4.226 3.960 0.000 0.000 0.257 56 G C 1.098 175.955 174.900 -0.071 0.000 1.042 56 G CA 0.943 46.025 45.100 -0.030 0.000 0.791 56 G HN 2.041 nan 8.290 nan 0.000 0.502 57 G N -0.073 108.653 108.800 -0.123 0.000 2.403 57 G HA2 0.697 4.657 3.960 0.000 0.000 0.259 57 G HA3 0.697 4.657 3.960 0.000 0.000 0.259 57 G C 0.326 175.073 174.900 -0.254 0.000 1.244 57 G CA 0.773 45.775 45.100 -0.165 0.000 0.849 57 G HN 1.398 nan 8.290 nan 0.000 0.532 58 T N -0.530 113.887 114.554 -0.228 0.000 2.893 58 T HA 0.737 5.087 4.350 0.000 0.000 0.291 58 T C -0.780 173.697 174.700 -0.373 0.000 1.028 58 T CA -1.133 60.750 62.100 -0.362 0.000 0.995 58 T CB 2.648 71.338 68.868 -0.296 0.000 1.051 58 T HN 0.322 nan 8.240 nan 0.000 0.470 59 K N 1.810 121.885 120.400 -0.542 0.000 2.427 59 K HA 0.524 4.844 4.320 0.000 0.000 0.252 59 K C -1.649 174.668 176.600 -0.472 0.000 0.931 59 K CA -0.576 55.532 56.287 -0.298 0.000 0.793 59 K CB 2.340 34.765 32.500 -0.125 0.000 1.211 59 K HN 0.776 nan 8.250 nan 0.000 0.426 60 Y N -0.038 120.245 120.300 -0.029 0.000 2.536 60 Y HA 0.288 4.838 4.550 0.000 0.000 0.347 60 Y C 0.712 176.565 175.900 -0.078 0.000 1.000 60 Y CA -1.023 56.936 58.100 -0.235 0.000 1.051 60 Y CB 1.420 39.793 38.460 -0.145 0.000 1.259 60 Y HN 0.492 nan 8.280 nan 0.000 0.468 61 N N 1.419 120.047 118.700 -0.120 0.000 2.479 61 N HA -0.060 4.680 4.740 0.000 0.000 0.257 61 N C 0.950 176.605 175.510 0.242 0.000 1.232 61 N CA 0.350 53.557 53.050 0.262 0.000 0.920 61 N CB 1.032 39.705 38.487 0.309 0.000 1.105 61 N HN 0.904 nan 8.380 nan 0.000 0.444 62 E N 2.340 122.672 120.200 0.219 0.000 2.153 62 E HA -0.203 4.147 4.350 0.000 0.000 0.194 62 E C 1.317 177.952 176.600 0.057 0.000 0.988 62 E CA 1.247 57.719 56.400 0.121 0.000 0.811 62 E CB 0.122 29.883 29.700 0.103 0.000 0.746 62 E HN 0.623 nan 8.360 nan 0.000 0.466 63 K N -0.827 119.616 120.400 0.072 0.000 2.217 63 K HA -0.075 4.245 4.320 0.000 0.000 0.202 63 K C 0.277 176.680 176.600 -0.329 0.000 1.051 63 K CA 0.889 57.099 56.287 -0.127 0.000 0.952 63 K CB 0.072 32.482 32.500 -0.150 0.000 0.736 63 K HN 0.119 nan 8.250 nan 0.000 0.453 64 F N 0.857 120.794 119.950 -0.021 0.000 2.772 64 F HA 0.216 4.744 4.527 0.000 0.000 0.302 64 F C 1.114 176.829 175.800 -0.142 0.000 1.136 64 F CA -0.541 57.422 58.000 -0.063 0.000 1.322 64 F CB 0.693 39.660 39.000 -0.056 0.000 0.967 64 F HN -0.022 nan 8.300 nan 0.000 0.513 65 K N -1.360 119.002 120.400 -0.064 0.000 2.098 65 K HA 0.032 4.352 4.320 0.000 0.000 0.203 65 K C 1.558 177.977 176.600 -0.302 0.000 1.051 65 K CA 1.370 57.495 56.287 -0.269 0.000 0.957 65 K CB -0.349 32.049 32.500 -0.171 0.000 0.738 65 K HN -0.002 nan 8.250 nan 0.000 0.447 66 S N 0.395 115.984 115.700 -0.186 0.000 2.528 66 S HA 0.035 4.505 4.470 0.000 0.000 0.219 66 S C 1.528 176.043 174.600 -0.141 0.000 0.985 66 S CA 0.619 58.721 58.200 -0.162 0.000 0.914 66 S CB 0.129 63.255 63.200 -0.124 0.000 0.776 66 S HN 0.271 nan 8.310 nan 0.000 0.526 67 K N 2.275 122.604 120.400 -0.118 0.000 2.121 67 K HA 0.350 4.670 4.320 0.000 0.000 0.203 67 K C 0.534 177.095 176.600 -0.064 0.000 1.041 67 K CA 0.737 56.987 56.287 -0.062 0.000 0.969 67 K CB -0.295 32.207 32.500 0.003 0.000 0.799 67 K HN 0.182 nan 8.250 nan 0.000 0.456 68 A N -0.375 122.411 122.820 -0.058 0.000 2.282 68 A HA 0.628 4.948 4.320 0.000 0.000 0.319 68 A C -0.948 176.557 177.584 -0.132 0.000 1.121 68 A CA -0.388 51.598 52.037 -0.085 0.000 0.836 68 A CB 1.131 20.120 19.000 -0.017 0.000 1.146 68 A HN 0.222 nan 8.150 nan 0.000 0.494 69 T N 2.213 116.712 114.554 -0.092 0.000 3.176 69 T HA 0.344 4.695 4.350 0.000 0.000 0.337 69 T C -0.725 173.964 174.700 -0.020 0.000 0.957 69 T CA -0.161 61.917 62.100 -0.037 0.000 1.092 69 T CB -0.067 68.747 68.868 -0.091 0.000 1.018 69 T HN 0.473 nan 8.240 nan 0.000 0.473 70 L N 4.101 125.368 121.223 0.074 0.000 2.313 70 L HA 0.581 4.921 4.340 0.000 0.000 0.282 70 L C 0.958 177.852 176.870 0.039 0.000 1.092 70 L CA -0.275 54.551 54.840 -0.023 0.000 0.831 70 L CB 0.474 42.477 42.059 -0.093 0.000 1.159 70 L HN 0.653 nan 8.230 nan 0.000 0.442 71 T N 0.295 114.903 114.554 0.090 0.000 2.865 71 T HA 0.770 5.120 4.350 0.000 0.000 0.294 71 T C -0.389 174.480 174.700 0.282 0.000 1.119 71 T CA -0.787 61.394 62.100 0.134 0.000 1.007 71 T CB 2.184 71.094 68.868 0.071 0.000 1.225 71 T HN 0.403 nan 8.240 nan 0.000 0.515 72 V N -1.602 118.481 119.914 0.282 0.000 3.141 72 V HA 0.907 5.027 4.120 0.000 0.000 0.312 72 V C -1.949 174.358 176.094 0.354 0.000 1.157 72 V CA -0.953 61.591 62.300 0.407 0.000 1.041 72 V CB 2.046 34.136 31.823 0.445 0.000 1.071 72 V HN 1.101 nan 8.190 nan 0.000 0.441 73 D N 0.487 121.097 120.400 0.350 0.000 2.402 73 D HA 0.442 5.082 4.640 0.000 0.000 0.252 73 D C 0.557 176.937 176.300 0.133 0.000 1.294 73 D CA -0.428 53.704 54.000 0.219 0.000 0.948 73 D CB 1.967 42.914 40.800 0.246 0.000 1.202 73 D HN 0.619 nan 8.370 nan 0.000 0.561 74 K N 2.540 123.054 120.400 0.191 0.000 2.057 74 K HA -0.046 4.274 4.320 0.000 0.000 0.207 74 K C -0.897 175.747 176.600 0.073 0.000 1.049 74 K CA 1.312 57.727 56.287 0.214 0.000 0.931 74 K CB -0.539 32.077 32.500 0.193 0.000 0.714 74 K HN 0.378 nan 8.250 nan 0.000 0.440 75 P HA -0.183 nan 4.420 nan 0.000 0.214 75 P C 1.211 178.485 177.300 -0.044 0.000 1.163 75 P CA 1.667 64.771 63.100 0.006 0.000 0.883 75 P CB 0.011 31.721 31.700 0.016 0.000 0.788 76 S N -2.609 113.049 115.700 -0.071 0.000 2.593 76 S HA 0.101 4.571 4.470 0.000 0.000 0.217 76 S C 0.913 175.348 174.600 -0.275 0.000 0.966 76 S CA 0.369 58.500 58.200 -0.116 0.000 0.914 76 S CB -0.965 62.203 63.200 -0.054 0.000 0.776 76 S HN 0.024 nan 8.310 nan 0.000 0.523 77 S N 0.479 115.900 115.700 -0.465 0.000 3.445 77 S HA -0.137 4.333 4.470 0.000 0.000 0.319 77 S C 0.068 173.865 174.600 -1.339 0.000 1.209 77 S CA 1.129 58.644 58.200 -1.142 0.000 0.934 77 S CB -2.478 60.326 63.200 -0.660 0.000 0.999 77 S HN 0.769 nan 8.310 nan 0.000 0.582 78 T N 2.108 116.210 114.554 -0.754 0.000 2.733 78 T HA 0.640 4.990 4.350 0.000 0.000 0.294 78 T C 0.441 174.878 174.700 -0.438 0.000 0.956 78 T CA 0.238 62.015 62.100 -0.537 0.000 0.987 78 T CB 1.424 70.039 68.868 -0.422 0.000 0.920 78 T HN 0.570 nan 8.240 nan 0.000 0.470 79 A N 3.635 126.359 122.820 -0.160 0.000 2.304 79 A HA 0.741 5.061 4.320 0.000 0.000 0.271 79 A C -1.019 176.505 177.584 -0.100 0.000 1.091 79 A CA -0.298 51.843 52.037 0.173 0.000 0.812 79 A CB 0.283 19.555 19.000 0.454 0.000 1.056 79 A HN 0.791 nan 8.150 nan 0.000 0.489 80 Y N -1.053 119.439 120.300 0.319 0.000 2.615 80 Y HA 0.691 5.241 4.550 0.000 0.000 0.341 80 Y C -0.135 175.554 175.900 -0.351 0.000 1.089 80 Y CA -0.717 57.410 58.100 0.045 0.000 1.049 80 Y CB 2.333 40.791 38.460 -0.004 0.000 1.296 80 Y HN 0.699 nan 8.280 nan 0.000 0.470 81 M N 2.660 122.005 119.600 -0.426 0.000 2.310 81 M HA 0.249 4.729 4.480 0.000 0.000 0.242 81 M C -2.106 173.924 176.300 -0.451 0.000 1.000 81 M CA -0.343 54.526 55.300 -0.719 0.000 0.970 81 M CB 1.536 33.152 32.600 -1.640 0.000 2.191 81 M HN 0.837 nan 8.290 nan 0.000 0.470 82 Q N 5.486 125.115 119.800 -0.286 0.000 2.398 82 Q HA 0.548 4.888 4.340 0.000 0.000 0.251 82 Q C -1.743 174.137 176.000 -0.201 0.000 0.999 82 Q CA -0.502 55.176 55.803 -0.209 0.000 0.874 82 Q CB 1.001 29.649 28.738 -0.150 0.000 1.215 82 Q HN 0.796 nan 8.270 nan 0.000 0.470 83 L N 3.586 124.683 121.223 -0.210 0.000 2.281 83 L HA 0.403 4.743 4.340 0.000 0.000 0.285 83 L C 0.048 176.857 176.870 -0.102 0.000 1.074 83 L CA -0.484 54.262 54.840 -0.157 0.000 0.817 83 L CB 1.014 42.960 42.059 -0.188 0.000 1.168 83 L HN 0.674 nan 8.230 nan 0.000 0.434 84 S N 0.501 116.152 115.700 -0.081 0.000 2.621 84 S HA 0.542 5.012 4.470 0.000 0.000 0.302 84 S C 0.108 174.677 174.600 -0.052 0.000 1.093 84 S CA -0.724 57.435 58.200 -0.068 0.000 1.017 84 S CB 1.793 64.947 63.200 -0.076 0.000 1.077 84 S HN 0.582 nan 8.310 nan 0.000 0.517 85 S N 0.465 116.139 115.700 -0.044 0.000 3.572 85 S HA -0.124 4.346 4.470 0.000 0.000 0.394 85 S C 0.011 174.597 174.600 -0.024 0.000 0.923 85 S CA 0.119 58.298 58.200 -0.035 0.000 1.291 85 S CB -1.972 61.203 63.200 -0.042 0.000 0.914 85 S HN 0.684 nan 8.310 nan 0.000 0.545 86 L N 1.781 122.995 121.223 -0.015 0.000 2.453 86 L HA 0.383 4.723 4.340 0.000 0.000 0.272 86 L C 1.264 178.139 176.870 0.008 0.000 1.182 86 L CA 0.323 55.165 54.840 0.003 0.000 0.858 86 L CB 0.556 42.620 42.059 0.008 0.000 1.120 86 L HN 0.624 nan 8.230 nan 0.000 0.474 87 T N -2.515 112.051 114.554 0.020 0.000 2.773 87 T HA 0.251 4.601 4.350 0.000 0.000 0.278 87 T C 0.957 175.676 174.700 0.033 0.000 1.011 87 T CA -0.089 62.021 62.100 0.018 0.000 1.014 87 T CB 1.372 70.244 68.868 0.007 0.000 1.293 87 T HN 0.522 nan 8.240 nan 0.000 0.554 88 S N -0.639 115.077 115.700 0.026 0.000 2.453 88 S HA -0.054 4.417 4.470 0.000 0.000 0.231 88 S C 1.439 176.064 174.600 0.042 0.000 1.005 88 S CA 0.564 58.783 58.200 0.032 0.000 0.949 88 S CB -0.684 62.529 63.200 0.022 0.000 0.774 88 S HN 0.696 nan 8.310 nan 0.000 0.510 89 E N 1.125 121.350 120.200 0.042 0.000 2.274 89 E HA -0.081 4.269 4.350 0.000 0.000 0.194 89 E C 0.713 177.371 176.600 0.096 0.000 0.996 89 E CA 0.851 57.283 56.400 0.054 0.000 0.840 89 E CB -0.159 29.561 29.700 0.033 0.000 0.772 89 E HN 0.594 nan 8.360 nan 0.000 0.491 90 D N 0.617 121.088 120.400 0.118 0.000 2.349 90 D HA -0.007 4.634 4.640 0.000 0.000 0.224 90 D C 0.001 176.430 176.300 0.215 0.000 1.029 90 D CA 0.284 54.412 54.000 0.212 0.000 0.879 90 D CB 0.138 41.051 40.800 0.189 0.000 0.906 90 D HN -0.135 nan 8.370 nan 0.000 0.528 91 S N 0.897 116.667 115.700 0.116 0.000 2.519 91 S HA 0.441 4.911 4.470 0.000 0.000 0.320 91 S C 0.233 174.837 174.600 0.007 0.000 1.179 91 S CA -0.353 57.893 58.200 0.078 0.000 1.173 91 S CB 0.430 63.660 63.200 0.050 0.000 1.224 91 S HN 0.281 nan 8.310 nan 0.000 0.542 92 A N 2.864 125.640 122.820 -0.072 0.000 2.608 92 A HA 0.604 4.925 4.320 0.000 0.000 0.292 92 A C -0.881 176.449 177.584 -0.424 0.000 1.066 92 A CA -0.751 51.112 52.037 -0.290 0.000 0.676 92 A CB 0.917 19.647 19.000 -0.450 0.000 1.277 92 A HN 0.417 nan 8.150 nan 0.000 0.413 93 V N 2.206 121.916 119.914 -0.340 0.000 2.387 93 V HA 0.226 4.346 4.120 0.000 0.000 0.260 93 V C -0.979 174.804 176.094 -0.518 0.000 1.054 93 V CA 0.283 62.376 62.300 -0.346 0.000 0.967 93 V CB -0.828 30.826 31.823 -0.281 0.000 1.036 93 V HN 0.613 nan 8.190 nan 0.000 0.481 94 Y N 5.006 125.197 120.300 -0.181 0.000 2.350 94 Y HA 0.522 5.072 4.550 0.000 0.000 0.340 94 Y C 0.117 175.928 175.900 -0.147 0.000 1.006 94 Y CA -0.341 57.742 58.100 -0.027 0.000 1.166 94 Y CB 0.564 39.132 38.460 0.179 0.000 1.168 94 Y HN 0.522 nan 8.280 nan 0.000 0.502 95 Y N 1.296 121.751 120.300 0.259 0.000 2.519 95 Y HA 0.586 5.136 4.550 0.000 0.000 0.324 95 Y C 0.106 175.832 175.900 -0.289 0.000 1.214 95 Y CA -1.449 56.689 58.100 0.063 0.000 1.260 95 Y CB 1.221 39.794 38.460 0.189 0.000 1.311 95 Y HN 0.624 nan 8.280 nan 0.000 0.505 96 c N 0.357 118.740 118.600 -0.363 0.000 2.383 96 c HA 0.952 5.522 4.570 0.000 0.000 0.330 96 c C -0.111 173.641 174.090 -0.564 0.000 1.168 96 c CA -0.992 54.846 56.329 -0.819 0.000 1.374 96 c CB -0.494 41.277 42.510 -1.231 0.000 2.014 96 c HN 0.956 nan 8.230 nan 0.000 0.439 97 A N 3.882 126.290 122.820 -0.687 0.000 2.269 97 A HA 0.895 5.216 4.320 0.000 0.000 0.319 97 A C -0.122 177.365 177.584 -0.162 0.000 1.110 97 A CA -0.682 50.895 52.037 -0.768 0.000 0.847 97 A CB 0.840 18.950 19.000 -1.484 0.000 1.161 97 A HN 0.999 nan 8.150 nan 0.000 0.497 98 R N 0.333 120.830 120.500 -0.006 0.000 2.664 98 R HA 0.676 5.016 4.340 0.000 0.000 0.286 98 R C -1.055 175.344 176.300 0.166 0.000 0.967 98 R CA -0.467 55.707 56.100 0.124 0.000 0.933 98 R CB 1.311 31.617 30.300 0.011 0.000 1.146 98 R HN 0.833 nan 8.270 nan 0.000 0.468 99 M N 4.220 123.926 119.600 0.176 0.000 2.327 99 M HA 0.309 4.789 4.480 0.000 0.000 0.298 99 M C -1.706 174.605 176.300 0.019 0.000 1.065 99 M CA -0.636 54.659 55.300 -0.008 0.000 0.916 99 M CB 1.643 34.229 32.600 -0.023 0.000 1.630 99 M HN 0.670 nan 8.290 nan 0.000 0.442 100 W N 7.236 128.252 121.300 -0.474 0.000 2.358 100 W HA 0.222 4.882 4.660 0.000 0.000 0.307 100 W C -1.168 174.947 176.519 -0.673 0.000 1.203 100 W CA -0.345 56.638 57.345 -0.604 0.000 1.279 100 W CB 0.453 29.303 29.460 -1.017 0.000 1.264 100 W HN 0.944 nan 8.180 nan 0.000 0.474 101 Y N 3.696 123.324 120.300 -1.121 0.000 2.442 101 Y HA 0.270 4.820 4.550 0.000 0.000 0.250 101 Y C -0.067 175.181 175.900 -1.086 0.000 1.113 101 Y CA -0.548 56.856 58.100 -1.159 0.000 1.273 101 Y CB -0.893 36.425 38.460 -1.904 0.000 1.138 101 Y HN 0.147 nan 8.280 nan 0.000 0.522 102 Y N 2.685 122.131 120.300 -1.424 0.000 2.680 102 Y HA 0.447 4.997 4.550 0.000 0.000 0.356 102 Y C 1.433 177.078 175.900 -0.425 0.000 1.122 102 Y CA 0.401 57.905 58.100 -0.993 0.000 1.509 102 Y CB 0.393 38.080 38.460 -1.287 0.000 1.245 102 Y HN 0.501 nan 8.280 nan 0.000 0.513 103 G N 1.349 110.039 108.800 -0.183 0.000 2.336 103 G HA2 -0.286 3.674 3.960 0.000 0.000 0.233 103 G HA3 -0.286 3.674 3.960 0.000 0.000 0.233 103 G C 0.320 175.142 174.900 -0.130 0.000 1.053 103 G CA 0.296 45.357 45.100 -0.065 0.000 0.625 103 G HN 0.813 nan 8.290 nan 0.000 0.511 104 T N -1.081 113.376 114.554 -0.161 0.000 2.769 104 T HA 0.604 4.954 4.350 0.000 0.000 0.306 104 T C -1.976 172.534 174.700 -0.317 0.000 1.400 104 T CA -0.465 61.506 62.100 -0.216 0.000 1.007 104 T CB 1.228 70.141 68.868 0.075 0.000 1.392 104 T HN 0.503 nan 8.240 nan 0.000 0.500 105 Y N 2.925 123.266 120.300 0.068 0.000 2.402 105 Y HA 0.598 5.149 4.550 0.000 0.000 0.332 105 Y C -0.572 175.332 175.900 0.008 0.000 0.960 105 Y CA -0.948 57.126 58.100 -0.043 0.000 1.228 105 Y CB 0.938 39.369 38.460 -0.048 0.000 1.120 105 Y HN 0.616 nan 8.280 nan 0.000 0.491 106 Y N 0.559 120.898 120.300 0.065 0.000 2.504 106 Y HA 0.720 5.270 4.550 0.000 0.000 0.344 106 Y C -1.618 174.240 175.900 -0.069 0.000 1.023 106 Y CA -2.715 55.384 58.100 -0.002 0.000 1.020 106 Y CB 0.676 39.146 38.460 0.017 0.000 1.282 106 Y HN 0.302 nan 8.280 nan 0.000 0.454 107 F N 2.408 122.547 119.950 0.315 0.000 2.378 107 F HA 0.372 4.899 4.527 0.000 0.000 0.319 107 F C 0.510 176.540 175.800 0.383 0.000 1.155 107 F CA 0.509 58.672 58.000 0.273 0.000 1.157 107 F CB 1.059 40.264 39.000 0.341 0.000 1.252 107 F HN 0.769 nan 8.300 nan 0.000 0.550 108 D N -1.633 119.088 120.400 0.536 0.000 2.574 108 D HA 0.053 4.693 4.640 0.000 0.000 0.166 108 D C -1.014 175.396 176.300 0.184 0.000 1.445 108 D CA 0.063 54.264 54.000 0.336 0.000 1.453 108 D CB -0.123 40.916 40.800 0.398 0.000 1.814 108 D HN 0.322 nan 8.370 nan 0.000 0.327 109 Y N -0.180 120.251 120.300 0.217 0.000 2.335 109 Y HA 0.516 5.066 4.550 0.000 0.000 0.338 109 Y C -0.681 175.348 175.900 0.215 0.000 0.977 109 Y CA -0.937 57.266 58.100 0.171 0.000 1.114 109 Y CB 1.362 39.822 38.460 0.001 0.000 1.182 109 Y HN -0.076 nan 8.280 nan 0.000 0.463 110 W N 1.240 122.578 121.300 0.063 0.000 2.655 110 W HA 0.697 5.357 4.660 0.000 0.000 0.358 110 W C 0.331 176.887 176.519 0.060 0.000 1.100 110 W CA -1.070 56.286 57.345 0.018 0.000 1.195 110 W CB 1.250 30.645 29.460 -0.108 0.000 1.403 110 W HN 0.609 nan 8.180 nan 0.000 0.589 111 G N 0.651 109.626 108.800 0.291 0.000 2.522 111 G HA2 0.280 4.240 3.960 0.000 0.000 0.304 111 G HA3 0.280 4.240 3.960 0.000 0.000 0.304 111 G C 0.479 175.591 174.900 0.354 0.000 1.210 111 G CA -0.391 44.857 45.100 0.247 0.000 0.960 111 G HN 0.467 nan 8.290 nan 0.000 0.497 112 Q N -0.121 119.835 119.800 0.259 0.000 2.378 112 Q HA 0.232 4.572 4.340 0.000 0.000 0.205 112 Q C 0.863 177.048 176.000 0.308 0.000 0.954 112 Q CA 1.208 57.169 55.803 0.263 0.000 0.901 112 Q CB -0.381 28.449 28.738 0.153 0.000 0.981 112 Q HN 1.840 nan 8.270 nan 0.000 0.483 113 G N -0.239 108.674 108.800 0.187 0.000 2.663 113 G HA2 -0.126 3.834 3.960 0.000 0.000 0.686 113 G HA3 -0.126 3.834 3.960 0.000 0.000 0.686 113 G C -1.004 173.843 174.900 -0.088 0.000 1.288 113 G CA -0.291 44.687 45.100 -0.202 0.000 0.836 113 G HN 0.223 nan 8.290 nan 0.000 0.584 114 T N 1.370 115.860 114.554 -0.106 0.000 2.965 114 T HA 0.560 4.910 4.350 0.000 0.000 0.306 114 T C 0.177 174.894 174.700 0.029 0.000 0.991 114 T CA -0.056 62.057 62.100 0.022 0.000 1.001 114 T CB 1.335 70.272 68.868 0.114 0.000 0.984 114 T HN 0.819 nan 8.240 nan 0.000 0.446 115 T N 4.314 118.876 114.554 0.014 0.000 2.751 115 T HA 0.294 4.644 4.350 0.000 0.000 0.290 115 T C -0.030 174.709 174.700 0.065 0.000 0.919 115 T CA -0.229 61.882 62.100 0.018 0.000 1.136 115 T CB -0.119 68.756 68.868 0.012 0.000 0.875 115 T HN 0.302 nan 8.240 nan 0.000 0.532 116 L N 4.625 125.910 121.223 0.104 0.000 2.307 116 L HA 0.539 4.880 4.340 0.000 0.000 0.284 116 L C -0.140 176.787 176.870 0.095 0.000 1.023 116 L CA 0.075 54.995 54.840 0.135 0.000 0.810 116 L CB 1.653 43.869 42.059 0.263 0.000 1.231 116 L HN 0.490 nan 8.230 nan 0.000 0.423 117 T N 4.579 119.176 114.554 0.071 0.000 2.864 117 T HA 0.347 4.697 4.350 0.000 0.000 0.299 117 T C -0.573 174.157 174.700 0.049 0.000 1.011 117 T CA -0.339 61.792 62.100 0.053 0.000 0.975 117 T CB 1.139 70.030 68.868 0.037 0.000 0.962 117 T HN 0.286 nan 8.240 nan 0.000 0.448 118 V N 3.737 123.681 119.914 0.051 0.000 2.313 118 V HA 0.317 4.437 4.120 0.000 0.000 0.252 118 V C 0.551 176.662 176.094 0.029 0.000 1.112 118 V CA -0.115 62.209 62.300 0.040 0.000 0.984 118 V CB 0.263 32.114 31.823 0.046 0.000 1.157 118 V HN 0.838 nan 8.190 nan 0.000 0.493 119 S N 3.206 118.920 115.700 0.024 0.000 2.472 119 S HA 0.573 5.043 4.470 0.000 0.000 0.303 119 S C 0.259 174.867 174.600 0.013 0.000 1.099 119 S CA -0.592 57.618 58.200 0.018 0.000 1.077 119 S CB 1.434 64.645 63.200 0.017 0.000 1.031 119 S HN 0.862 nan 8.310 nan 0.000 0.487 120 S N 3.294 119.000 115.700 0.011 0.000 2.565 120 S HA 0.665 5.135 4.470 0.000 0.000 0.274 120 S C 0.116 174.720 174.600 0.007 0.000 1.309 120 S CA -0.771 57.434 58.200 0.007 0.000 1.043 120 S CB 1.159 64.363 63.200 0.006 0.000 0.939 120 S HN 0.922 nan 8.310 nan 0.000 0.504 121 A N 2.480 125.303 122.820 0.005 0.000 2.438 121 A HA 0.611 4.931 4.320 0.000 0.000 0.280 121 A C 0.863 178.449 177.584 0.004 0.000 1.160 121 A CA -0.244 51.796 52.037 0.004 0.000 0.821 121 A CB -0.907 18.095 19.000 0.003 0.000 1.101 121 A HN 1.408 nan 8.150 nan 0.000 0.515 122 A N 0.000 122.823 122.820 0.004 0.000 2.254 122 A HA 0.000 4.320 4.320 0.000 0.000 0.244 122 A CA 0.000 52.039 52.037 0.004 0.000 0.836 122 A CB 0.000 19.000 19.000 0.000 0.000 0.831 122 A HN 0.000 nan 8.150 nan 0.000 0.486