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 1m9x_1_G DATA FIRST_RESID 1 DATA SEQUENCE PIVQNLQGQM VHQAISPRTL NAWVKVVEEK AFSPEVIPMF SALSEGATPQ DATA SEQUENCE DLNTMLNTVG GHQAAMQMLK ETINEEAAEW DRLHPVAMAP IAPGQMREPR DATA SEQUENCE GSDIAGTTST LQEQIGWMTH NPPIPVGEIY KRWIILGLNK IVRMYS 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.226 177.300 -0.123 0.000 1.155 1 P CA 0.000 63.040 63.100 -0.100 0.000 0.800 1 P CB 0.000 31.635 31.700 -0.109 0.000 0.726 2 I N 0.671 121.219 120.570 -0.037 0.000 2.412 2 I HA 0.662 4.832 4.170 0.000 0.000 0.296 2 I C 0.023 176.118 176.117 -0.038 0.000 0.987 2 I CA -0.567 60.724 61.300 -0.015 0.000 1.180 2 I CB 1.895 39.917 38.000 0.036 0.000 1.340 2 I HN 0.348 nan 8.210 nan 0.000 0.455 3 V N 2.983 122.874 119.914 -0.040 0.000 3.114 3 V HA 0.620 4.740 4.120 0.000 0.000 0.308 3 V C -0.763 175.316 176.094 -0.024 0.000 1.168 3 V CA -1.017 61.260 62.300 -0.038 0.000 1.015 3 V CB 1.554 33.346 31.823 -0.052 0.000 1.050 3 V HN 0.807 nan 8.190 nan 0.000 0.433 4 Q N 2.135 121.923 119.800 -0.020 0.000 2.368 4 Q HA 0.500 4.840 4.340 0.000 0.000 0.237 4 Q C -0.325 175.666 176.000 -0.016 0.000 0.987 4 Q CA -0.485 55.309 55.803 -0.014 0.000 0.896 4 Q CB 0.723 29.453 28.738 -0.012 0.000 1.241 4 Q HN 0.952 nan 8.270 nan 0.000 0.485 5 N N 1.019 119.712 118.700 -0.012 0.000 2.867 5 N HA 0.172 4.912 4.740 0.000 0.000 0.326 5 N C 0.328 175.831 175.510 -0.011 0.000 1.355 5 N CA -0.699 52.344 53.050 -0.012 0.000 0.830 5 N CB -0.065 38.416 38.487 -0.010 0.000 1.152 5 N HN 0.567 nan 8.380 nan 0.000 0.569 6 L N -1.370 119.847 121.223 -0.010 0.000 2.313 6 L HA 0.115 4.455 4.340 0.000 0.000 0.214 6 L C 1.363 178.228 176.870 -0.008 0.000 1.119 6 L CA 1.172 56.007 54.840 -0.009 0.000 0.809 6 L CB -0.571 41.483 42.059 -0.009 0.000 0.933 6 L HN 0.501 nan 8.230 nan 0.000 0.449 7 Q N -0.548 119.248 119.800 -0.008 0.000 2.220 7 Q HA 0.354 4.694 4.340 0.000 0.000 0.205 7 Q C 1.432 177.427 176.000 -0.008 0.000 0.865 7 Q CA 0.583 56.381 55.803 -0.007 0.000 0.960 7 Q CB 0.800 29.534 28.738 -0.007 0.000 1.097 7 Q HN 0.327 nan 8.270 nan 0.000 0.493 8 G N 0.787 109.582 108.800 -0.008 0.000 2.176 8 G HA2 -0.332 3.628 3.960 0.000 0.000 0.253 8 G HA3 -0.332 3.628 3.960 0.000 0.000 0.253 8 G C 0.010 174.905 174.900 -0.008 0.000 0.979 8 G CA 0.302 45.397 45.100 -0.009 0.000 0.641 8 G HN 0.461 nan 8.290 nan 0.000 0.530 9 Q N 0.508 120.304 119.800 -0.007 0.000 2.256 9 Q HA 0.715 5.055 4.340 0.000 0.000 0.254 9 Q C 0.276 176.274 176.000 -0.003 0.000 0.916 9 Q CA -1.113 54.686 55.803 -0.006 0.000 0.932 9 Q CB 1.059 29.794 28.738 -0.005 0.000 1.207 9 Q HN 0.121 nan 8.270 nan 0.000 0.426 10 M N 3.624 123.224 119.600 -0.000 0.000 2.474 10 M HA 0.072 4.552 4.480 0.000 0.000 0.352 10 M C -0.376 175.932 176.300 0.014 0.000 1.690 10 M CA 0.171 55.474 55.300 0.005 0.000 1.112 10 M CB -0.693 31.914 32.600 0.011 0.000 2.062 10 M HN 0.627 nan 8.290 nan 0.000 0.461 11 V N 0.802 120.723 119.914 0.011 0.000 3.001 11 V HA 0.538 4.658 4.120 0.000 0.000 0.314 11 V C 0.001 176.115 176.094 0.033 0.000 1.099 11 V CA -1.083 61.234 62.300 0.029 0.000 0.989 11 V CB 2.109 33.944 31.823 0.019 0.000 1.040 11 V HN 0.803 nan 8.190 nan 0.000 0.434 12 H N 2.500 121.561 119.070 -0.015 0.000 2.683 12 H HA 0.438 4.994 4.556 0.000 0.000 0.339 12 H C -0.707 174.611 175.328 -0.016 0.000 1.081 12 H CA 0.248 56.287 56.048 -0.016 0.000 1.432 12 H CB 1.354 31.106 29.762 -0.017 0.000 1.462 12 H HN 0.911 nan 8.280 nan 0.000 0.557 13 Q N 3.525 122.814 119.800 -0.852 0.000 2.359 13 Q HA 0.538 4.878 4.340 0.000 0.000 0.274 13 Q C -1.592 174.010 176.000 -0.663 0.000 1.074 13 Q CA -0.981 54.489 55.803 -0.555 0.000 0.810 13 Q CB 2.018 30.600 28.738 -0.260 0.000 1.342 13 Q HN 0.765 nan 8.270 nan 0.000 0.427 14 A N 3.395 126.050 122.820 -0.276 0.000 2.425 14 A HA 0.288 4.608 4.320 0.000 0.000 0.242 14 A C -0.026 177.500 177.584 -0.096 0.000 1.077 14 A CA -0.414 51.569 52.037 -0.089 0.000 0.781 14 A CB 0.140 19.150 19.000 0.016 0.000 1.020 14 A HN 0.860 nan 8.150 nan 0.000 0.494 15 I N 1.187 121.733 120.570 -0.039 0.000 2.754 15 I HA 0.125 4.295 4.170 0.000 0.000 0.285 15 I C 1.003 177.103 176.117 -0.028 0.000 1.166 15 I CA 0.274 61.549 61.300 -0.042 0.000 1.417 15 I CB 0.929 38.917 38.000 -0.020 0.000 1.382 15 I HN 0.658 nan 8.210 nan 0.000 0.588 16 S N 7.940 123.619 115.700 -0.035 0.000 2.531 16 S HA 0.298 4.768 4.470 0.000 0.000 0.279 16 S C -1.445 173.156 174.600 0.002 0.000 1.305 16 S CA -1.216 56.972 58.200 -0.019 0.000 1.058 16 S CB 0.970 64.155 63.200 -0.025 0.000 0.899 16 S HN 0.506 nan 8.310 nan 0.000 0.493 17 P HA -0.054 nan 4.420 nan 0.000 0.220 17 P C 1.130 178.447 177.300 0.028 0.000 1.148 17 P CA 0.924 64.039 63.100 0.025 0.000 0.803 17 P CB 0.088 31.800 31.700 0.021 0.000 0.782 18 R N -0.666 119.843 120.500 0.016 0.000 2.075 18 R HA -0.034 4.306 4.340 0.000 0.000 0.232 18 R C 2.221 178.537 176.300 0.027 0.000 1.126 18 R CA 1.737 57.847 56.100 0.017 0.000 0.963 18 R CB -1.275 29.029 30.300 0.006 0.000 0.858 18 R HN 0.197 nan 8.270 nan 0.000 0.435 19 T N 1.801 116.368 114.554 0.020 0.000 2.812 19 T HA -0.022 4.328 4.350 0.000 0.000 0.264 19 T C 1.956 176.700 174.700 0.074 0.000 1.042 19 T CA 0.839 62.955 62.100 0.027 0.000 1.140 19 T CB -0.131 68.729 68.868 -0.013 0.000 0.870 19 T HN 0.104 nan 8.240 nan 0.000 0.445 20 L N 0.969 122.237 121.223 0.074 0.000 2.043 20 L HA -0.182 4.158 4.340 0.000 0.000 0.212 20 L C 2.384 179.353 176.870 0.165 0.000 1.075 20 L CA 1.511 56.436 54.840 0.142 0.000 0.752 20 L CB -0.658 41.467 42.059 0.109 0.000 0.891 20 L HN 0.324 nan 8.230 nan 0.000 0.432 21 N N -0.626 118.131 118.700 0.095 0.000 2.244 21 N HA -0.106 4.634 4.740 0.000 0.000 0.183 21 N C 1.889 177.434 175.510 0.059 0.000 1.016 21 N CA 0.906 53.993 53.050 0.062 0.000 0.866 21 N CB -0.061 38.448 38.487 0.037 0.000 0.980 21 N HN 0.310 nan 8.380 nan 0.000 0.430 22 A N 0.763 123.631 122.820 0.081 0.000 1.930 22 A HA -0.178 4.142 4.320 0.000 0.000 0.217 22 A C 1.894 179.553 177.584 0.125 0.000 1.175 22 A CA 0.857 52.940 52.037 0.077 0.000 0.627 22 A CB -0.967 18.077 19.000 0.074 0.000 0.815 22 A HN 0.650 nan 8.150 nan 0.000 0.443 23 W N 0.736 122.027 121.300 -0.015 0.000 2.381 23 W HA -0.148 4.512 4.660 0.000 0.000 0.301 23 W C 1.580 178.093 176.519 -0.010 0.000 1.205 23 W CA 1.812 59.155 57.345 -0.004 0.000 1.285 23 W CB -0.189 29.283 29.460 0.021 0.000 1.133 23 W HN 0.179 nan 8.180 nan 0.000 0.521 24 V N 2.022 121.850 119.914 -0.144 0.000 2.332 24 V HA -0.332 3.788 4.120 0.000 0.000 0.248 24 V C 2.617 178.554 176.094 -0.261 0.000 1.055 24 V CA 2.109 64.258 62.300 -0.251 0.000 1.038 24 V CB -0.798 30.984 31.823 -0.067 0.000 0.651 24 V HN 0.065 nan 8.190 nan 0.000 0.450 25 K N -0.455 119.851 120.400 -0.156 0.000 2.103 25 K HA -0.033 4.287 4.320 0.000 0.000 0.204 25 K C 2.111 178.605 176.600 -0.178 0.000 1.052 25 K CA 0.886 57.097 56.287 -0.126 0.000 0.945 25 K CB -0.440 32.022 32.500 -0.062 0.000 0.722 25 K HN 0.396 nan 8.250 nan 0.000 0.443 26 V N 1.329 121.116 119.914 -0.212 0.000 2.255 26 V HA -0.244 3.876 4.120 0.000 0.000 0.247 26 V C 2.491 178.331 176.094 -0.424 0.000 1.051 26 V CA 1.668 63.815 62.300 -0.254 0.000 1.018 26 V CB -0.474 31.247 31.823 -0.170 0.000 0.641 26 V HN -0.013 nan 8.190 nan 0.000 0.445 27 V N -0.441 119.061 119.914 -0.686 0.000 2.343 27 V HA -0.269 3.851 4.120 0.000 0.000 0.247 27 V C 2.365 178.208 176.094 -0.418 0.000 1.051 27 V CA 2.052 63.894 62.300 -0.764 0.000 1.036 27 V CB -0.730 30.493 31.823 -1.000 0.000 0.654 27 V HN 0.597 nan 8.190 nan 0.000 0.451 28 E N -0.196 119.837 120.200 -0.280 0.000 2.118 28 E HA -0.281 4.069 4.350 0.000 0.000 0.195 28 E C 2.229 178.766 176.600 -0.106 0.000 0.992 28 E CA 1.581 57.899 56.400 -0.136 0.000 0.804 28 E CB -0.007 29.631 29.700 -0.104 0.000 0.741 28 E HN 0.668 nan 8.360 nan 0.000 0.458 29 E N 0.724 120.843 120.200 -0.135 0.000 2.102 29 E HA -0.056 4.295 4.350 0.000 0.000 0.190 29 E C 1.083 177.628 176.600 -0.092 0.000 0.971 29 E CA 1.084 57.429 56.400 -0.092 0.000 0.821 29 E CB 0.297 29.945 29.700 -0.086 0.000 0.777 29 E HN -0.018 nan 8.360 nan 0.000 0.460 30 K N -0.300 120.006 120.400 -0.158 0.000 2.374 30 K HA 0.458 4.778 4.320 0.000 0.000 0.202 30 K C 0.605 177.061 176.600 -0.240 0.000 1.040 30 K CA 0.203 56.397 56.287 -0.155 0.000 1.085 30 K CB 0.953 33.359 32.500 -0.157 0.000 0.873 30 K HN 0.201 nan 8.250 nan 0.000 0.539 31 A N 1.686 124.302 122.820 -0.339 0.000 5.481 31 A HA -0.289 4.031 4.320 0.000 0.000 0.318 31 A C 0.136 177.069 177.584 -1.085 0.000 1.837 31 A CA 1.463 53.135 52.037 -0.608 0.000 0.717 31 A CB -1.336 17.595 19.000 -0.115 0.000 1.349 31 A HN 0.317 nan 8.150 nan 0.000 0.388 32 F N 1.431 120.756 119.950 -1.042 0.000 2.963 32 F HA 0.409 4.936 4.527 0.000 0.000 0.321 32 F C 1.400 176.900 175.800 -0.501 0.000 1.234 32 F CA 0.519 57.961 58.000 -0.931 0.000 1.296 32 F CB 0.296 38.555 39.000 -1.235 0.000 0.981 32 F HN 0.735 nan 8.300 nan 0.000 0.507 33 S N -0.486 115.108 115.700 -0.178 0.000 2.600 33 S HA 0.219 4.689 4.470 0.000 0.000 0.265 33 S C -1.526 173.080 174.600 0.010 0.000 1.325 33 S CA -1.004 57.197 58.200 0.003 0.000 1.002 33 S CB 1.055 64.262 63.200 0.013 0.000 0.921 33 S HN -0.004 nan 8.310 nan 0.000 0.554 34 P HA -0.134 nan 4.420 nan 0.000 0.217 34 P C 0.974 178.302 177.300 0.045 0.000 1.151 34 P CA 1.452 64.582 63.100 0.049 0.000 0.849 34 P CB -0.100 31.628 31.700 0.047 0.000 0.787 35 E N -0.988 119.229 120.200 0.029 0.000 2.333 35 E HA -0.098 4.252 4.350 0.000 0.000 0.198 35 E C 1.863 178.497 176.600 0.057 0.000 1.007 35 E CA 0.388 56.809 56.400 0.034 0.000 0.845 35 E CB -1.130 28.578 29.700 0.014 0.000 0.766 35 E HN 0.072 nan 8.360 nan 0.000 0.507 36 V N 0.193 120.137 119.914 0.050 0.000 2.809 36 V HA -0.143 3.977 4.120 0.000 0.000 0.256 36 V C 1.556 177.791 176.094 0.234 0.000 1.080 36 V CA 0.992 63.364 62.300 0.120 0.000 1.102 36 V CB -0.165 31.658 31.823 -0.001 0.000 0.705 36 V HN 0.257 nan 8.190 nan 0.000 0.475 37 I N 1.352 122.019 120.570 0.162 0.000 2.193 37 I HA -0.052 4.119 4.170 0.000 0.000 0.240 37 I C 0.017 176.234 176.117 0.166 0.000 1.084 37 I CA 1.360 62.760 61.300 0.167 0.000 1.365 37 I CB -1.691 36.371 38.000 0.104 0.000 1.064 37 I HN 0.333 nan 8.210 nan 0.000 0.410 38 P HA -0.152 nan 4.420 nan 0.000 0.220 38 P C 1.750 179.102 177.300 0.087 0.000 1.148 38 P CA 1.541 64.691 63.100 0.083 0.000 0.803 38 P CB -0.106 31.628 31.700 0.056 0.000 0.782 39 M N -1.743 117.938 119.600 0.135 0.000 2.123 39 M HA -0.066 4.414 4.480 0.000 0.000 0.263 39 M C 2.192 178.560 176.300 0.113 0.000 1.069 39 M CA 1.276 56.660 55.300 0.140 0.000 1.133 39 M CB -1.773 30.958 32.600 0.218 0.000 1.356 39 M HN -0.108 nan 8.290 nan 0.000 0.415 40 F N 1.166 121.134 119.950 0.030 0.000 2.087 40 F HA -0.290 4.237 4.527 0.000 0.000 0.299 40 F C 2.881 178.544 175.800 -0.228 0.000 1.100 40 F CA 2.208 60.036 58.000 -0.286 0.000 1.226 40 F CB -0.534 38.259 39.000 -0.345 0.000 0.983 40 F HN 0.159 nan 8.300 nan 0.000 0.479 41 S N -0.387 115.278 115.700 -0.058 0.000 2.382 41 S HA -0.167 4.303 4.470 0.000 0.000 0.228 41 S C 2.144 176.630 174.600 -0.190 0.000 1.027 41 S CA 1.222 59.349 58.200 -0.121 0.000 0.991 41 S CB -0.700 62.506 63.200 0.010 0.000 0.823 41 S HN 0.515 nan 8.310 nan 0.000 0.469 42 A N 0.654 123.395 122.820 -0.131 0.000 2.021 42 A HA 0.305 4.625 4.320 0.000 0.000 0.216 42 A C 1.905 179.397 177.584 -0.153 0.000 1.163 42 A CA 0.556 52.527 52.037 -0.109 0.000 0.676 42 A CB -0.405 18.567 19.000 -0.048 0.000 0.818 42 A HN 0.555 nan 8.150 nan 0.000 0.453 43 L N 0.531 121.624 121.223 -0.217 0.000 2.610 43 L HA 0.010 4.350 4.340 0.000 0.000 0.232 43 L C 1.438 178.101 176.870 -0.345 0.000 1.149 43 L CA 0.949 55.647 54.840 -0.238 0.000 0.872 43 L CB 0.013 41.952 42.059 -0.199 0.000 0.992 43 L HN 0.498 nan 8.230 nan 0.000 0.447 44 S N -2.597 112.842 115.700 -0.436 0.000 2.741 44 S HA 0.198 4.669 4.470 0.000 0.000 0.247 44 S C 0.215 174.646 174.600 -0.282 0.000 1.050 44 S CA -0.720 57.209 58.200 -0.453 0.000 1.025 44 S CB 0.007 62.736 63.200 -0.786 0.000 0.897 44 S HN 0.094 nan 8.310 nan 0.000 0.508 45 E N 1.665 121.744 120.200 -0.202 0.000 2.417 45 E HA 0.296 4.647 4.350 0.000 0.000 0.261 45 E C 1.185 177.718 176.600 -0.113 0.000 1.000 45 E CA 0.927 57.246 56.400 -0.136 0.000 0.919 45 E CB 0.556 30.195 29.700 -0.102 0.000 0.955 45 E HN 0.692 nan 8.360 nan 0.000 0.455 46 G N 2.478 111.225 108.800 -0.090 0.000 2.168 46 G HA2 -0.334 3.626 3.960 0.000 0.000 0.263 46 G HA3 -0.334 3.626 3.960 0.000 0.000 0.263 46 G C 0.539 175.402 174.900 -0.060 0.000 0.977 46 G CA 0.248 45.309 45.100 -0.065 0.000 0.659 46 G HN 0.806 nan 8.290 nan 0.000 0.533 47 A N 0.531 123.298 122.820 -0.089 0.000 2.498 47 A HA 0.605 4.925 4.320 0.000 0.000 0.239 47 A C 1.129 178.703 177.584 -0.016 0.000 1.068 47 A CA 1.240 53.234 52.037 -0.073 0.000 0.766 47 A CB 0.121 19.037 19.000 -0.140 0.000 1.003 47 A HN 1.762 nan 8.150 nan 0.000 0.497 48 T N 0.618 115.193 114.554 0.036 0.000 2.849 48 T HA 0.436 4.786 4.350 0.000 0.000 0.284 48 T C -1.972 172.779 174.700 0.085 0.000 1.004 48 T CA -1.442 60.698 62.100 0.068 0.000 1.021 48 T CB 0.791 69.719 68.868 0.099 0.000 1.013 48 T HN 0.329 nan 8.240 nan 0.000 0.527 49 P HA -0.174 nan 4.420 nan 0.000 0.216 49 P C 1.752 179.163 177.300 0.185 0.000 1.150 49 P CA 1.117 64.347 63.100 0.216 0.000 0.843 49 P CB 0.027 31.750 31.700 0.039 0.000 0.787 50 Q N -0.215 119.647 119.800 0.103 0.000 2.096 50 Q HA -0.223 4.117 4.340 0.000 0.000 0.204 50 Q C 1.483 177.539 176.000 0.095 0.000 0.982 50 Q CA 1.815 57.671 55.803 0.088 0.000 0.850 50 Q CB -0.476 28.291 28.738 0.049 0.000 0.901 50 Q HN 0.202 nan 8.270 nan 0.000 0.422 51 D N 0.519 120.969 120.400 0.084 0.000 2.117 51 D HA -0.159 4.482 4.640 0.000 0.000 0.197 51 D C 2.109 178.425 176.300 0.026 0.000 0.987 51 D CA 1.023 55.051 54.000 0.047 0.000 0.829 51 D CB -0.295 40.510 40.800 0.008 0.000 0.961 51 D HN 0.309 nan 8.370 nan 0.000 0.460 52 L N 0.941 122.186 121.223 0.036 0.000 2.012 52 L HA -0.196 4.144 4.340 0.000 0.000 0.210 52 L C 2.151 179.077 176.870 0.093 0.000 1.073 52 L CA 1.011 55.866 54.840 0.025 0.000 0.748 52 L CB -0.501 41.535 42.059 -0.038 0.000 0.891 52 L HN -0.018 nan 8.230 nan 0.000 0.431 53 N N -0.663 118.137 118.700 0.167 0.000 2.166 53 N HA -0.138 4.602 4.740 0.000 0.000 0.186 53 N C 1.856 177.448 175.510 0.136 0.000 1.019 53 N CA 1.763 54.917 53.050 0.173 0.000 0.856 53 N CB -0.512 38.091 38.487 0.192 0.000 0.993 53 N HN 0.298 nan 8.380 nan 0.000 0.426 54 T N 1.773 116.393 114.554 0.112 0.000 2.720 54 T HA -0.090 4.260 4.350 0.000 0.000 0.268 54 T C 2.066 176.848 174.700 0.137 0.000 1.037 54 T CA 1.164 63.328 62.100 0.107 0.000 1.144 54 T CB -0.130 68.787 68.868 0.081 0.000 0.864 54 T HN 0.246 nan 8.240 nan 0.000 0.444 55 M N 0.408 120.076 119.600 0.114 0.000 2.117 55 M HA 0.012 4.492 4.480 0.000 0.000 0.262 55 M C 2.191 178.702 176.300 0.352 0.000 1.065 55 M CA 1.569 56.963 55.300 0.157 0.000 1.114 55 M CB -0.607 31.912 32.600 -0.136 0.000 1.361 55 M HN 0.178 nan 8.290 nan 0.000 0.408 56 L N -0.078 121.304 121.223 0.266 0.000 2.156 56 L HA -0.146 4.194 4.340 0.000 0.000 0.208 56 L C 1.937 178.959 176.870 0.254 0.000 1.095 56 L CA 0.565 55.579 54.840 0.290 0.000 0.770 56 L CB -0.790 41.364 42.059 0.159 0.000 0.914 56 L HN 0.330 nan 8.230 nan 0.000 0.439 57 N N -0.310 118.511 118.700 0.202 0.000 2.381 57 N HA -0.125 4.615 4.740 0.000 0.000 0.182 57 N C 1.910 177.518 175.510 0.163 0.000 1.025 57 N CA 1.688 54.834 53.050 0.160 0.000 0.888 57 N CB -0.278 38.284 38.487 0.126 0.000 0.965 57 N HN 0.431 nan 8.380 nan 0.000 0.438 58 T N -2.397 112.283 114.554 0.210 0.000 3.085 58 T HA 0.081 4.431 4.350 0.000 0.000 0.263 58 T C 0.846 175.632 174.700 0.142 0.000 1.127 58 T CA -0.047 62.158 62.100 0.175 0.000 1.103 58 T CB -0.323 68.671 68.868 0.211 0.000 0.921 58 T HN -0.211 nan 8.240 nan 0.000 0.510 59 V N 2.200 122.224 119.914 0.183 0.000 2.521 59 V HA 0.533 4.653 4.120 0.000 0.000 0.286 59 V C 1.162 177.334 176.094 0.131 0.000 1.034 59 V CA -0.439 61.943 62.300 0.136 0.000 1.045 59 V CB 0.402 32.370 31.823 0.241 0.000 0.974 59 V HN 0.567 nan 8.190 nan 0.000 0.480 60 G N 2.922 111.781 108.800 0.099 0.000 2.367 60 G HA2 0.633 4.593 3.960 0.000 0.000 0.314 60 G HA3 0.633 4.593 3.960 0.000 0.000 0.314 60 G C 0.328 175.292 174.900 0.107 0.000 1.130 60 G CA 0.307 45.458 45.100 0.085 0.000 0.864 60 G HN 1.426 nan 8.290 nan 0.000 0.486 61 G N 1.136 109.975 108.800 0.064 0.000 2.593 61 G HA2 -0.112 3.848 3.960 0.000 0.000 0.237 61 G HA3 -0.112 3.848 3.960 0.000 0.000 0.237 61 G C 0.336 175.305 174.900 0.116 0.000 1.312 61 G CA 0.094 45.193 45.100 -0.001 0.000 0.896 61 G HN 1.818 nan 8.290 nan 0.000 0.574 62 H N -1.007 118.149 119.070 0.143 0.000 2.626 62 H HA -0.178 4.378 4.556 0.000 0.000 0.317 62 H C 1.937 177.338 175.328 0.122 0.000 1.140 62 H CA 1.543 57.715 56.048 0.205 0.000 1.134 62 H CB -1.270 28.704 29.762 0.353 0.000 1.486 62 H HN 0.634 nan 8.280 nan 0.000 0.417 63 Q N 0.124 120.007 119.800 0.138 0.000 2.170 63 Q HA -0.010 4.330 4.340 0.000 0.000 0.203 63 Q C 2.516 178.559 176.000 0.072 0.000 0.976 63 Q CA 1.806 57.663 55.803 0.089 0.000 0.858 63 Q CB 0.119 28.888 28.738 0.052 0.000 0.907 63 Q HN 0.648 nan 8.270 nan 0.000 0.433 64 A N 0.218 123.084 122.820 0.078 0.000 1.897 64 A HA 0.025 4.345 4.320 0.000 0.000 0.215 64 A C 2.216 179.824 177.584 0.041 0.000 1.181 64 A CA 1.343 53.410 52.037 0.050 0.000 0.620 64 A CB -0.848 18.178 19.000 0.043 0.000 0.821 64 A HN 0.372 nan 8.150 nan 0.000 0.443 65 A N -0.703 122.161 122.820 0.073 0.000 1.902 65 A HA -0.111 4.209 4.320 0.000 0.000 0.217 65 A C 2.132 179.649 177.584 -0.112 0.000 1.181 65 A CA 1.989 54.011 52.037 -0.024 0.000 0.623 65 A CB -0.487 18.474 19.000 -0.064 0.000 0.818 65 A HN 0.398 nan 8.150 nan 0.000 0.443 66 M N -0.339 119.229 119.600 -0.054 0.000 2.159 66 M HA -0.133 4.347 4.480 0.000 0.000 0.263 66 M C 2.197 178.486 176.300 -0.017 0.000 1.063 66 M CA 1.182 56.458 55.300 -0.039 0.000 1.110 66 M CB -1.405 31.218 32.600 0.038 0.000 1.374 66 M HN 0.445 nan 8.290 nan 0.000 0.411 67 Q N -0.640 119.160 119.800 0.000 0.000 2.046 67 Q HA -0.136 4.204 4.340 0.000 0.000 0.200 67 Q C 2.131 178.125 176.000 -0.010 0.000 0.975 67 Q CA 1.404 57.209 55.803 0.004 0.000 0.836 67 Q CB -0.494 28.250 28.738 0.010 0.000 0.896 67 Q HN 0.558 nan 8.270 nan 0.000 0.428 68 M N 0.300 119.887 119.600 -0.021 0.000 2.108 68 M HA -0.204 4.276 4.480 0.000 0.000 0.261 68 M C 2.045 178.320 176.300 -0.043 0.000 1.066 68 M CA 1.147 56.430 55.300 -0.029 0.000 1.107 68 M CB -0.089 32.493 32.600 -0.031 0.000 1.356 68 M HN 0.207 nan 8.290 nan 0.000 0.406 69 L N 0.776 121.956 121.223 -0.072 0.000 1.989 69 L HA -0.230 4.110 4.340 0.000 0.000 0.211 69 L C 2.292 179.149 176.870 -0.023 0.000 1.071 69 L CA 2.129 56.922 54.840 -0.079 0.000 0.749 69 L CB -0.945 41.032 42.059 -0.138 0.000 0.890 69 L HN 0.337 nan 8.230 nan 0.000 0.431 70 K N -0.719 119.680 120.400 -0.002 0.000 2.063 70 K HA -0.284 4.036 4.320 0.000 0.000 0.208 70 K C 2.110 178.722 176.600 0.021 0.000 1.048 70 K CA 1.704 58.011 56.287 0.032 0.000 0.928 70 K CB -0.185 32.337 32.500 0.036 0.000 0.713 70 K HN 0.400 nan 8.250 nan 0.000 0.442 71 E N 0.355 120.555 120.200 0.002 0.000 2.049 71 E HA -0.183 4.167 4.350 0.000 0.000 0.198 71 E C 1.670 178.258 176.600 -0.020 0.000 1.007 71 E CA 2.518 58.912 56.400 -0.009 0.000 0.809 71 E CB -0.571 29.122 29.700 -0.012 0.000 0.749 71 E HN 0.323 nan 8.360 nan 0.000 0.450 72 T N 0.679 115.221 114.554 -0.021 0.000 2.720 72 T HA -0.132 4.218 4.350 0.000 0.000 0.268 72 T C 1.936 176.614 174.700 -0.037 0.000 1.037 72 T CA 1.554 63.636 62.100 -0.031 0.000 1.144 72 T CB -0.323 68.531 68.868 -0.024 0.000 0.864 72 T HN 0.175 nan 8.240 nan 0.000 0.444 73 I N 1.385 121.968 120.570 0.021 0.000 2.179 73 I HA -0.209 3.961 4.170 0.000 0.000 0.242 73 I C 2.333 178.432 176.117 -0.031 0.000 1.088 73 I CA 1.405 62.766 61.300 0.100 0.000 1.357 73 I CB -0.461 37.684 38.000 0.241 0.000 1.051 73 I HN 0.345 nan 8.210 nan 0.000 0.409 74 N N 0.266 118.952 118.700 -0.023 0.000 2.188 74 N HA -0.187 4.553 4.740 0.000 0.000 0.184 74 N C 1.674 177.111 175.510 -0.121 0.000 1.018 74 N CA 0.964 53.982 53.050 -0.054 0.000 0.858 74 N CB -0.030 38.446 38.487 -0.019 0.000 0.989 74 N HN 0.401 nan 8.380 nan 0.000 0.426 75 E N 0.949 121.075 120.200 -0.123 0.000 2.077 75 E HA -0.171 4.179 4.350 0.000 0.000 0.193 75 E C 1.628 178.079 176.600 -0.248 0.000 0.989 75 E CA 0.817 57.133 56.400 -0.141 0.000 0.800 75 E CB 0.060 29.698 29.700 -0.104 0.000 0.746 75 E HN 0.354 nan 8.360 nan 0.000 0.452 76 E N 0.545 120.499 120.200 -0.410 0.000 2.106 76 E HA -0.152 4.198 4.350 0.000 0.000 0.192 76 E C 2.111 178.099 176.600 -1.020 0.000 0.984 76 E CA 0.956 56.880 56.400 -0.794 0.000 0.806 76 E CB -0.200 28.685 29.700 -1.358 0.000 0.750 76 E HN 0.247 nan 8.360 nan 0.000 0.458 77 A N 1.624 123.916 122.820 -0.880 0.000 1.902 77 A HA -0.071 4.249 4.320 0.000 0.000 0.217 77 A C 2.422 179.928 177.584 -0.131 0.000 1.181 77 A CA 1.949 53.685 52.037 -0.502 0.000 0.623 77 A CB -0.487 18.404 19.000 -0.183 0.000 0.818 77 A HN 0.266 nan 8.150 nan 0.000 0.443 78 A N -0.864 121.877 122.820 -0.133 0.000 1.930 78 A HA -0.087 4.233 4.320 0.000 0.000 0.217 78 A C 1.997 179.568 177.584 -0.021 0.000 1.175 78 A CA 1.567 53.578 52.037 -0.043 0.000 0.627 78 A CB -0.346 18.623 19.000 -0.052 0.000 0.815 78 A HN 0.416 nan 8.150 nan 0.000 0.443 79 E N -0.749 119.410 120.200 -0.069 0.000 2.047 79 E HA -0.180 4.170 4.350 0.000 0.000 0.191 79 E C 1.825 178.459 176.600 0.056 0.000 0.987 79 E CA 0.802 57.179 56.400 -0.038 0.000 0.799 79 E CB -0.457 29.199 29.700 -0.074 0.000 0.752 79 E HN 0.835 nan 8.360 nan 0.000 0.449 80 W N 2.134 123.406 121.300 -0.046 0.000 2.318 80 W HA -0.254 4.406 4.660 0.000 0.000 0.313 80 W C 1.165 177.817 176.519 0.222 0.000 1.221 80 W CA 1.922 59.376 57.345 0.182 0.000 1.266 80 W CB -0.232 29.373 29.460 0.240 0.000 1.150 80 W HN 0.048 nan 8.180 nan 0.000 0.496 81 D N -0.370 120.219 120.400 0.316 0.000 2.144 81 D HA -0.176 4.464 4.640 0.000 0.000 0.199 81 D C 2.233 178.547 176.300 0.024 0.000 0.984 81 D CA 1.420 55.528 54.000 0.179 0.000 0.834 81 D CB -0.503 40.388 40.800 0.153 0.000 0.955 81 D HN 0.186 nan 8.370 nan 0.000 0.465 82 R N -0.000 120.493 120.500 -0.011 0.000 2.120 82 R HA -0.018 4.322 4.340 0.000 0.000 0.234 82 R C 1.695 177.911 176.300 -0.140 0.000 1.123 82 R CA 0.835 56.898 56.100 -0.062 0.000 0.975 82 R CB -0.023 30.241 30.300 -0.059 0.000 0.866 82 R HN 0.208 nan 8.270 nan 0.000 0.446 83 L N -1.044 120.029 121.223 -0.251 0.000 2.640 83 L HA 0.147 4.487 4.340 0.000 0.000 0.230 83 L C -0.182 176.227 176.870 -0.769 0.000 1.123 83 L CA 0.003 54.560 54.840 -0.472 0.000 0.900 83 L CB 0.379 42.090 42.059 -0.580 0.000 1.146 83 L HN 0.155 nan 8.230 nan 0.000 0.484 84 H N 0.610 119.476 119.070 -0.340 0.000 2.716 84 H HA 0.243 4.799 4.556 0.000 0.000 0.260 84 H C -2.244 172.990 175.328 -0.156 0.000 1.280 84 H CA -1.713 54.141 56.048 -0.324 0.000 1.506 84 H CB 0.571 29.990 29.762 -0.572 0.000 1.514 84 H HN -0.067 nan 8.280 nan 0.000 0.502 85 P HA -0.056 nan 4.420 nan 0.000 0.266 85 P C 0.166 177.479 177.300 0.022 0.000 1.195 85 P CA -0.121 62.974 63.100 -0.009 0.000 0.768 85 P CB 1.249 32.933 31.700 -0.027 0.000 0.838 86 V N 2.450 122.382 119.914 0.029 0.000 2.572 86 V HA 0.275 4.395 4.120 0.000 0.000 0.291 86 V C 0.924 177.034 176.094 0.028 0.000 1.039 86 V CA 0.168 62.491 62.300 0.039 0.000 1.055 86 V CB 0.298 32.145 31.823 0.041 0.000 0.969 86 V HN 0.788 nan 8.190 nan 0.000 0.482 87 A N 6.541 129.380 122.820 0.031 0.000 2.325 87 A HA 0.804 5.124 4.320 0.000 0.000 0.333 87 A C -0.211 177.391 177.584 0.029 0.000 1.155 87 A CA -0.811 51.242 52.037 0.026 0.000 0.814 87 A CB 0.781 19.796 19.000 0.024 0.000 1.206 87 A HN 0.813 nan 8.150 nan 0.000 0.482 88 M N 2.060 121.674 119.600 0.024 0.000 2.238 88 M HA 0.375 4.855 4.480 0.000 0.000 0.347 88 M C 0.845 177.161 176.300 0.026 0.000 1.173 88 M CA 0.054 55.368 55.300 0.024 0.000 1.147 88 M CB 0.967 33.578 32.600 0.019 0.000 1.547 88 M HN 0.837 nan 8.290 nan 0.000 0.455 89 A N 4.791 127.627 122.820 0.028 0.000 2.366 89 A HA 0.528 4.848 4.320 0.000 0.000 0.250 89 A C -2.172 175.424 177.584 0.020 0.000 1.099 89 A CA -0.972 51.081 52.037 0.026 0.000 0.794 89 A CB -0.714 18.302 19.000 0.027 0.000 1.056 89 A HN 0.608 nan 8.150 nan 0.000 0.499 90 P HA 0.373 nan 4.420 nan 0.000 0.276 90 P C -0.879 176.432 177.300 0.018 0.000 1.244 90 P CA -0.371 62.738 63.100 0.016 0.000 0.801 90 P CB 0.752 32.460 31.700 0.012 0.000 1.006 91 I N 1.285 121.864 120.570 0.015 0.000 2.365 91 I HA 0.416 4.586 4.170 0.000 0.000 0.291 91 I C 0.003 176.127 176.117 0.011 0.000 1.004 91 I CA -1.036 60.272 61.300 0.014 0.000 1.311 91 I CB 0.460 38.465 38.000 0.008 0.000 1.401 91 I HN 0.473 nan 8.210 nan 0.000 0.491 92 A N 8.737 131.566 122.820 0.016 0.000 2.351 92 A HA 0.647 4.967 4.320 0.000 0.000 0.257 92 A C -2.432 175.161 177.584 0.014 0.000 1.087 92 A CA -1.276 50.771 52.037 0.017 0.000 0.798 92 A CB -0.630 18.386 19.000 0.026 0.000 1.033 92 A HN 0.616 nan 8.150 nan 0.000 0.488 93 P HA 0.271 nan 4.420 nan 0.000 0.267 93 P C 0.929 178.241 177.300 0.019 0.000 1.205 93 P CA 1.700 64.805 63.100 0.009 0.000 0.765 93 P CB 0.681 32.386 31.700 0.008 0.000 0.828 94 G N 1.404 110.214 108.800 0.017 0.000 2.199 94 G HA2 -0.229 3.731 3.960 0.000 0.000 0.254 94 G HA3 -0.229 3.731 3.960 0.000 0.000 0.254 94 G C 0.160 175.104 174.900 0.073 0.000 0.982 94 G CA -0.179 44.943 45.100 0.037 0.000 0.632 94 G HN 0.572 nan 8.290 nan 0.000 0.529 95 Q N -0.559 119.269 119.800 0.046 0.000 2.286 95 Q HA 0.807 5.147 4.340 0.000 0.000 0.250 95 Q C 0.113 176.089 176.000 -0.040 0.000 1.021 95 Q CA -0.800 55.021 55.803 0.030 0.000 0.930 95 Q CB 1.012 29.769 28.738 0.031 0.000 1.266 95 Q HN 0.275 nan 8.270 nan 0.000 0.491 96 M N 1.166 120.715 119.600 -0.085 0.000 2.535 96 M HA 0.385 4.865 4.480 0.000 0.000 0.314 96 M C -0.413 175.920 176.300 0.056 0.000 1.153 96 M CA -0.712 54.541 55.300 -0.079 0.000 0.924 96 M CB 1.825 34.334 32.600 -0.151 0.000 1.710 96 M HN 0.630 nan 8.290 nan 0.000 0.451 97 R N 0.953 121.518 120.500 0.108 0.000 2.698 97 R HA 0.154 4.494 4.340 0.000 0.000 0.266 97 R C -0.569 175.934 176.300 0.339 0.000 1.026 97 R CA -0.157 56.057 56.100 0.191 0.000 1.102 97 R CB 0.506 30.909 30.300 0.170 0.000 0.978 97 R HN 0.423 nan 8.270 nan 0.000 0.436 98 E N 3.406 123.719 120.200 0.189 0.000 2.344 98 E HA 0.152 4.502 4.350 0.000 0.000 0.270 98 E C -1.884 174.737 176.600 0.036 0.000 1.021 98 E CA -1.936 54.525 56.400 0.103 0.000 0.887 98 E CB 0.743 30.480 29.700 0.062 0.000 0.997 98 E HN 0.524 nan 8.360 nan 0.000 0.429 99 P HA 0.168 nan 4.420 nan 0.000 0.275 99 P C -0.080 177.148 177.300 -0.121 0.000 1.228 99 P CA -0.329 62.486 63.100 -0.476 0.000 0.786 99 P CB 1.089 32.002 31.700 -1.312 0.000 0.927 100 R N 1.113 121.575 120.500 -0.063 0.000 2.549 100 R HA 0.323 4.663 4.340 0.000 0.000 0.259 100 R C 1.956 178.224 176.300 -0.053 0.000 1.095 100 R CA -0.351 55.803 56.100 0.091 0.000 1.148 100 R CB -0.429 29.921 30.300 0.083 0.000 1.181 100 R HN 0.599 nan 8.270 nan 0.000 0.571 101 G N 0.276 109.148 108.800 0.119 0.000 2.469 101 G HA2 -0.311 3.649 3.960 0.000 0.000 0.219 101 G HA3 -0.311 3.649 3.960 0.000 0.000 0.219 101 G C 1.327 176.228 174.900 0.002 0.000 1.150 101 G CA 1.363 46.496 45.100 0.055 0.000 0.763 101 G HN 0.617 nan 8.290 nan 0.000 0.561 102 S N 0.403 116.100 115.700 -0.004 0.000 2.447 102 S HA -0.062 4.408 4.470 0.000 0.000 0.233 102 S C 1.665 176.219 174.600 -0.077 0.000 1.006 102 S CA 1.508 59.692 58.200 -0.028 0.000 0.957 102 S CB -0.092 63.108 63.200 0.000 0.000 0.773 102 S HN 0.332 nan 8.310 nan 0.000 0.507 103 D N 1.752 122.089 120.400 -0.105 0.000 2.162 103 D HA 0.134 4.774 4.640 0.000 0.000 0.203 103 D C 1.895 178.044 176.300 -0.252 0.000 0.967 103 D CA 0.824 54.761 54.000 -0.105 0.000 0.840 103 D CB -0.242 40.491 40.800 -0.112 0.000 0.972 103 D HN 0.439 nan 8.370 nan 0.000 0.482 104 I N 1.377 121.684 120.570 -0.439 0.000 2.252 104 I HA -0.197 3.973 4.170 0.000 0.000 0.245 104 I C 2.286 177.988 176.117 -0.692 0.000 1.102 104 I CA 0.922 61.855 61.300 -0.612 0.000 1.385 104 I CB -0.137 37.317 38.000 -0.909 0.000 1.064 104 I HN -0.106 nan 8.210 nan 0.000 0.414 105 A N 0.157 122.591 122.820 -0.643 0.000 2.235 105 A HA 0.230 4.550 4.320 0.000 0.000 0.208 105 A C 1.961 179.161 177.584 -0.639 0.000 1.172 105 A CA 0.923 52.302 52.037 -1.097 0.000 0.786 105 A CB -0.728 18.015 19.000 -0.429 0.000 0.804 105 A HN 0.606 nan 8.150 nan 0.000 0.479 106 G N -2.068 106.540 108.800 -0.320 0.000 2.199 106 G HA2 -0.332 3.628 3.960 0.000 0.000 0.254 106 G HA3 -0.332 3.628 3.960 0.000 0.000 0.254 106 G C 1.068 175.936 174.900 -0.054 0.000 0.982 106 G CA 1.082 46.111 45.100 -0.119 0.000 0.632 106 G HN 0.488 nan 8.290 nan 0.000 0.529 107 T N 0.674 115.190 114.554 -0.063 0.000 2.746 107 T HA -0.009 4.341 4.350 0.000 0.000 0.267 107 T C 2.364 177.064 174.700 0.000 0.000 1.039 107 T CA 2.615 64.705 62.100 -0.017 0.000 1.142 107 T CB -0.321 68.539 68.868 -0.013 0.000 0.866 107 T HN 1.144 nan 8.240 nan 0.000 0.444 108 T N -0.394 114.163 114.554 0.006 0.000 3.129 108 T HA 0.347 4.697 4.350 0.000 0.000 0.267 108 T C 0.453 175.187 174.700 0.055 0.000 1.018 108 T CA -0.453 61.664 62.100 0.028 0.000 0.903 108 T CB 0.024 68.912 68.868 0.034 0.000 1.067 108 T HN 0.337 nan 8.240 nan 0.000 0.549 109 S N 1.321 117.057 115.700 0.059 0.000 2.536 109 S HA 0.681 5.151 4.470 0.000 0.000 0.298 109 S C 0.039 174.650 174.600 0.020 0.000 1.083 109 S CA -0.667 57.587 58.200 0.091 0.000 0.995 109 S CB 1.618 64.978 63.200 0.267 0.000 1.058 109 S HN 0.464 nan 8.310 nan 0.000 0.488 110 T N 0.120 114.655 114.554 -0.032 0.000 2.847 110 T HA 0.378 4.729 4.350 0.000 0.000 0.279 110 T C 1.150 175.798 174.700 -0.086 0.000 0.984 110 T CA -0.710 61.352 62.100 -0.063 0.000 0.988 110 T CB 0.558 69.371 68.868 -0.092 0.000 1.040 110 T HN 0.585 nan 8.240 nan 0.000 0.528 111 L N 0.710 121.874 121.223 -0.097 0.000 2.012 111 L HA -0.102 4.238 4.340 0.000 0.000 0.210 111 L C 2.662 179.422 176.870 -0.184 0.000 1.073 111 L CA 1.820 56.574 54.840 -0.143 0.000 0.748 111 L CB -1.047 40.900 42.059 -0.187 0.000 0.891 111 L HN 0.645 nan 8.230 nan 0.000 0.431 112 Q N -0.052 119.638 119.800 -0.182 0.000 2.124 112 Q HA -0.224 4.116 4.340 0.000 0.000 0.202 112 Q C 2.208 178.051 176.000 -0.262 0.000 0.977 112 Q CA 1.948 57.635 55.803 -0.193 0.000 0.850 112 Q CB -0.289 28.353 28.738 -0.159 0.000 0.901 112 Q HN 0.684 nan 8.270 nan 0.000 0.429 113 E N 0.440 120.437 120.200 -0.338 0.000 2.077 113 E HA -0.193 4.157 4.350 0.000 0.000 0.193 113 E C 2.143 178.347 176.600 -0.660 0.000 0.989 113 E CA 0.849 56.849 56.400 -0.666 0.000 0.800 113 E CB 0.001 29.231 29.700 -0.784 0.000 0.746 113 E HN 0.409 nan 8.360 nan 0.000 0.452 114 Q N 0.340 119.996 119.800 -0.240 0.000 2.061 114 Q HA -0.174 4.166 4.340 0.000 0.000 0.204 114 Q C 2.258 178.276 176.000 0.030 0.000 0.984 114 Q CA 1.248 57.092 55.803 0.069 0.000 0.846 114 Q CB -0.115 28.660 28.738 0.062 0.000 0.902 114 Q HN 0.346 nan 8.270 nan 0.000 0.421 115 I N 0.038 120.568 120.570 -0.067 0.000 2.226 115 I HA -0.207 3.963 4.170 0.000 0.000 0.245 115 I C 2.301 178.403 176.117 -0.025 0.000 1.100 115 I CA 1.129 62.413 61.300 -0.026 0.000 1.374 115 I CB -0.584 37.380 38.000 -0.060 0.000 1.057 115 I HN 0.297 nan 8.210 nan 0.000 0.413 116 G N 0.269 108.989 108.800 -0.134 0.000 2.422 116 G HA2 -0.213 3.747 3.960 0.000 0.000 0.218 116 G HA3 -0.213 3.747 3.960 0.000 0.000 0.218 116 G C 1.369 176.247 174.900 -0.036 0.000 1.146 116 G CA 0.195 45.213 45.100 -0.136 0.000 0.769 116 G HN 0.313 nan 8.290 nan 0.000 0.547 117 W N 0.518 121.809 121.300 -0.016 0.000 2.381 117 W HA 0.121 4.781 4.660 0.000 0.000 0.301 117 W C 2.649 179.177 176.519 0.016 0.000 1.205 117 W CA 0.598 57.930 57.345 -0.021 0.000 1.285 117 W CB -0.676 28.746 29.460 -0.063 0.000 1.133 117 W HN 0.235 nan 8.180 nan 0.000 0.521 118 M N -0.224 119.516 119.600 0.232 0.000 2.394 118 M HA -0.089 4.391 4.480 0.000 0.000 0.264 118 M C 1.528 177.895 176.300 0.113 0.000 1.073 118 M CA 1.897 57.280 55.300 0.139 0.000 1.111 118 M CB -0.454 32.204 32.600 0.097 0.000 1.401 118 M HN -0.127 nan 8.290 nan 0.000 0.448 119 T N -3.637 110.986 114.554 0.115 0.000 3.215 119 T HA 0.150 4.500 4.350 0.000 0.000 0.271 119 T C 0.258 175.021 174.700 0.104 0.000 1.012 119 T CA -0.501 61.649 62.100 0.083 0.000 0.899 119 T CB -0.274 68.624 68.868 0.049 0.000 1.089 119 T HN 0.280 nan 8.240 nan 0.000 0.552 120 H N 1.637 120.739 119.070 0.054 0.000 2.505 120 H HA 0.441 4.997 4.556 0.000 0.000 0.358 120 H C -0.662 174.694 175.328 0.046 0.000 1.304 120 H CA -0.395 55.684 56.048 0.052 0.000 1.393 120 H CB 1.004 30.818 29.762 0.087 0.000 1.591 120 H HN 0.102 nan 8.280 nan 0.000 0.595 121 N N 2.869 121.296 118.700 -0.456 0.000 2.569 121 N HA 0.248 4.988 4.740 0.000 0.000 0.254 121 N C -2.463 173.021 175.510 -0.044 0.000 1.004 121 N CA -1.292 51.634 53.050 -0.207 0.000 0.904 121 N CB 1.521 39.859 38.487 -0.247 0.000 1.165 121 N HN 0.426 nan 8.380 nan 0.000 0.513 122 P HA 0.428 nan 4.420 nan 0.000 0.278 122 P C -2.698 174.730 177.300 0.214 0.000 1.258 122 P CA -1.328 61.842 63.100 0.115 0.000 0.811 122 P CB 0.276 32.035 31.700 0.098 0.000 1.063 123 P HA 0.267 nan 4.420 nan 0.000 0.276 123 P C -0.790 176.591 177.300 0.135 0.000 1.244 123 P CA -0.147 63.056 63.100 0.172 0.000 0.801 123 P CB 0.622 32.388 31.700 0.110 0.000 1.006 124 I N 3.772 124.420 120.570 0.129 0.000 2.359 124 I HA 0.247 4.417 4.170 0.000 0.000 0.284 124 I C -1.928 174.190 176.117 0.001 0.000 1.018 124 I CA -2.456 58.863 61.300 0.032 0.000 1.173 124 I CB 1.427 39.383 38.000 -0.074 0.000 1.326 124 I HN 0.142 nan 8.210 nan 0.000 0.462 125 P HA 0.048 nan 4.420 nan 0.000 0.231 125 P C 0.999 178.220 177.300 -0.132 0.000 1.811 125 P CA -0.091 62.987 63.100 -0.038 0.000 1.051 125 P CB 0.352 32.040 31.700 -0.020 0.000 1.951 126 V N 0.472 120.296 119.914 -0.150 0.000 2.667 126 V HA 0.023 4.143 4.120 0.000 0.000 0.252 126 V C 2.233 178.201 176.094 -0.210 0.000 1.065 126 V CA 1.833 63.960 62.300 -0.288 0.000 1.083 126 V CB -1.714 29.934 31.823 -0.292 0.000 0.692 126 V HN 0.274 nan 8.190 nan 0.000 0.468 127 G N 0.021 108.766 108.800 -0.092 0.000 2.404 127 G HA2 -0.160 3.800 3.960 0.000 0.000 0.215 127 G HA3 -0.160 3.800 3.960 0.000 0.000 0.215 127 G C 1.486 176.323 174.900 -0.105 0.000 1.174 127 G CA 0.788 45.853 45.100 -0.058 0.000 0.780 127 G HN 0.485 nan 8.290 nan 0.000 0.537 128 E N 0.512 120.645 120.200 -0.112 0.000 2.110 128 E HA -0.042 4.308 4.350 0.000 0.000 0.193 128 E C 2.571 179.062 176.600 -0.181 0.000 0.988 128 E CA 0.433 56.765 56.400 -0.113 0.000 0.804 128 E CB -0.232 29.426 29.700 -0.071 0.000 0.745 128 E HN 0.536 nan 8.360 nan 0.000 0.458 129 I N 0.048 120.448 120.570 -0.285 0.000 2.202 129 I HA -0.281 3.889 4.170 0.000 0.000 0.242 129 I C 2.402 178.012 176.117 -0.846 0.000 1.091 129 I CA 1.000 62.002 61.300 -0.497 0.000 1.368 129 I CB -0.314 37.305 38.000 -0.634 0.000 1.058 129 I HN 0.051 nan 8.210 nan 0.000 0.410 130 Y N 1.987 121.757 120.300 -0.883 0.000 2.181 130 Y HA -0.272 4.278 4.550 0.000 0.000 0.288 130 Y C 2.530 178.227 175.900 -0.339 0.000 1.146 130 Y CA 1.592 59.224 58.100 -0.780 0.000 1.164 130 Y CB -0.424 37.744 38.460 -0.487 0.000 0.982 130 Y HN 0.038 nan 8.280 nan 0.000 0.515 131 K N 0.143 120.405 120.400 -0.230 0.000 2.032 131 K HA -0.224 4.096 4.320 0.000 0.000 0.209 131 K C 2.300 178.864 176.600 -0.060 0.000 1.048 131 K CA 1.693 57.898 56.287 -0.137 0.000 0.927 131 K CB -0.185 32.262 32.500 -0.089 0.000 0.712 131 K HN 0.258 nan 8.250 nan 0.000 0.441 132 R N -0.449 120.014 120.500 -0.063 0.000 2.103 132 R HA -0.176 4.164 4.340 0.000 0.000 0.242 132 R C 2.168 178.581 176.300 0.189 0.000 1.142 132 R CA 1.968 58.099 56.100 0.052 0.000 0.960 132 R CB -0.347 30.000 30.300 0.077 0.000 0.858 132 R HN 0.390 nan 8.270 nan 0.000 0.439 133 W N 0.698 122.008 121.300 0.016 0.000 2.358 133 W HA -0.054 4.606 4.660 0.000 0.000 0.303 133 W C 1.998 178.486 176.519 -0.053 0.000 1.208 133 W CA 0.326 57.684 57.345 0.021 0.000 1.274 133 W CB -0.910 28.609 29.460 0.100 0.000 1.138 133 W HN 0.077 nan 8.180 nan 0.000 0.515 134 I N -0.194 120.410 120.570 0.056 0.000 2.226 134 I HA -0.294 3.876 4.170 0.000 0.000 0.245 134 I C 2.253 178.288 176.117 -0.136 0.000 1.100 134 I CA 1.323 62.540 61.300 -0.138 0.000 1.374 134 I CB -0.639 37.151 38.000 -0.349 0.000 1.057 134 I HN -0.175 nan 8.210 nan 0.000 0.413 135 I N 0.408 120.950 120.570 -0.047 0.000 2.315 135 I HA -0.279 3.891 4.170 0.000 0.000 0.248 135 I C 2.424 178.544 176.117 0.006 0.000 1.117 135 I CA 1.300 62.590 61.300 -0.015 0.000 1.404 135 I CB -0.162 37.868 38.000 0.050 0.000 1.071 135 I HN 0.206 nan 8.210 nan 0.000 0.419 136 L N 0.173 121.423 121.223 0.044 0.000 2.046 136 L HA -0.145 4.195 4.340 0.000 0.000 0.208 136 L C 2.666 179.539 176.870 0.006 0.000 1.077 136 L CA 1.601 56.467 54.840 0.043 0.000 0.747 136 L CB -1.091 41.014 42.059 0.076 0.000 0.896 136 L HN 0.312 nan 8.230 nan 0.000 0.432 137 G N 0.039 108.833 108.800 -0.011 0.000 2.446 137 G HA2 -0.232 3.728 3.960 0.000 0.000 0.217 137 G HA3 -0.232 3.728 3.960 0.000 0.000 0.217 137 G C 1.615 176.464 174.900 -0.085 0.000 1.168 137 G CA 0.607 45.677 45.100 -0.050 0.000 0.771 137 G HN 0.230 nan 8.290 nan 0.000 0.551 138 L N 0.433 121.591 121.223 -0.108 0.000 2.079 138 L HA -0.140 4.200 4.340 0.000 0.000 0.210 138 L C 2.790 179.640 176.870 -0.033 0.000 1.081 138 L CA 0.983 55.764 54.840 -0.099 0.000 0.752 138 L CB -0.472 41.532 42.059 -0.091 0.000 0.896 138 L HN 0.221 nan 8.230 nan 0.000 0.433 139 N N 0.266 118.960 118.700 -0.010 0.000 2.069 139 N HA -0.248 4.493 4.740 0.000 0.000 0.191 139 N C 1.871 177.389 175.510 0.013 0.000 1.031 139 N CA 1.537 54.595 53.050 0.014 0.000 0.852 139 N CB -0.078 38.422 38.487 0.021 0.000 1.018 139 N HN 0.352 nan 8.380 nan 0.000 0.423 140 K N 1.434 121.833 120.400 -0.003 0.000 2.025 140 K HA -0.073 4.247 4.320 0.000 0.000 0.207 140 K C 2.242 178.846 176.600 0.008 0.000 1.049 140 K CA 1.005 57.292 56.287 0.000 0.000 0.933 140 K CB -0.094 32.398 32.500 -0.013 0.000 0.714 140 K HN 0.264 nan 8.250 nan 0.000 0.438 141 I N -0.851 119.704 120.570 -0.026 0.000 2.617 141 I HA -0.108 4.062 4.170 0.000 0.000 0.256 141 I C 1.894 178.077 176.117 0.111 0.000 1.167 141 I CA 0.837 62.129 61.300 -0.013 0.000 1.469 141 I CB -0.461 37.438 38.000 -0.167 0.000 1.098 141 I HN -0.021 nan 8.210 nan 0.000 0.436 142 V N 0.581 120.542 119.914 0.077 0.000 2.720 142 V HA -0.176 3.944 4.120 0.000 0.000 0.256 142 V C 2.540 178.751 176.094 0.196 0.000 1.082 142 V CA 1.535 63.931 62.300 0.159 0.000 1.101 142 V CB -1.328 30.555 31.823 0.100 0.000 0.693 142 V HN 0.450 nan 8.190 nan 0.000 0.479 143 R N -0.013 120.563 120.500 0.127 0.000 2.193 143 R HA 0.056 4.397 4.340 0.000 0.000 0.229 143 R C 2.181 178.542 176.300 0.103 0.000 1.110 143 R CA 1.818 57.976 56.100 0.097 0.000 0.988 143 R CB -0.538 29.796 30.300 0.056 0.000 0.871 143 R HN 0.473 nan 8.270 nan 0.000 0.458 144 M N -0.581 119.108 119.600 0.148 0.000 2.562 144 M HA 0.007 4.487 4.480 0.000 0.000 0.257 144 M C -0.211 176.028 176.300 -0.102 0.000 1.099 144 M CA 1.049 56.359 55.300 0.017 0.000 1.099 144 M CB 0.306 32.874 32.600 -0.054 0.000 1.427 144 M HN -0.002 nan 8.290 nan 0.000 0.489 145 Y N -1.540 118.795 120.300 0.058 0.000 2.686 145 Y HA 0.583 5.133 4.550 0.000 0.000 0.330 145 Y C 0.406 176.333 175.900 0.046 0.000 1.082 145 Y CA -1.382 56.756 58.100 0.064 0.000 1.158 145 Y CB 1.119 39.633 38.460 0.090 0.000 1.333 145 Y HN -0.073 nan 8.280 nan 0.000 0.519 146 S N 0.000 115.835 115.700 0.225 0.000 2.498 146 S HA 0.000 4.470 4.470 0.000 0.000 0.327 146 S CA 0.000 58.275 58.200 0.125 0.000 1.107 146 S CB 0.000 63.248 63.200 0.080 0.000 0.593 146 S HN 0.000 nan 8.310 nan 0.000 0.517