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 2bjy_1_D DATA FIRST_RESID 7 DATA SEQUENCE VDTKEFLNHQ VANLNVFTVK IHQIGWYMRG HNFFTLGEKM DDLYSEFGEQ DATA SEQUENCE MDEVAERLLA IGGSPFSTLK EFLENASVEE APYTKPKTMD QLMEDLVGTL DATA SEQUENCE ELLRDEYKQG IELTDKEGDD VTNDMLIAFK ASIDKHIWMF KAFLGKAPLE 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 7 V HA 0.000 nan 4.120 nan 0.000 0.244 7 V C 0.000 176.120 176.094 0.044 0.000 1.182 7 V CA 0.000 62.331 62.300 0.052 0.000 1.235 7 V CB 0.000 31.870 31.823 0.078 0.000 1.184 8 D N 0.703 121.138 120.400 0.059 0.000 2.553 8 D HA 0.571 5.218 4.640 0.012 0.000 0.249 8 D C 0.941 177.291 176.300 0.084 0.000 1.062 8 D CA 0.179 54.207 54.000 0.047 0.000 1.085 8 D CB 1.243 42.060 40.800 0.029 0.000 1.350 8 D HN 0.490 nan 8.370 nan 0.000 0.575 9 T N -0.258 114.332 114.554 0.060 0.000 2.720 9 T HA -0.158 4.199 4.350 0.012 0.000 0.268 9 T C 1.548 176.319 174.700 0.119 0.000 1.037 9 T CA 1.525 63.679 62.100 0.090 0.000 1.144 9 T CB -0.204 68.685 68.868 0.035 0.000 0.864 9 T HN 0.386 nan 8.240 nan 0.000 0.444 10 K N 0.939 121.375 120.400 0.060 0.000 2.032 10 K HA -0.137 4.191 4.320 0.012 0.000 0.209 10 K C 2.482 179.095 176.600 0.022 0.000 1.048 10 K CA 1.520 57.821 56.287 0.022 0.000 0.927 10 K CB -0.181 32.316 32.500 -0.006 0.000 0.712 10 K HN 0.478 nan 8.250 nan 0.000 0.441 11 E N 0.038 120.275 120.200 0.062 0.000 2.077 11 E HA -0.186 4.171 4.350 0.012 0.000 0.193 11 E C 1.844 178.525 176.600 0.135 0.000 0.989 11 E CA 1.035 57.487 56.400 0.088 0.000 0.800 11 E CB -0.158 29.605 29.700 0.104 0.000 0.746 11 E HN 0.205 nan 8.360 nan 0.000 0.452 12 F N 1.211 121.188 119.950 0.045 0.000 2.075 12 F HA -0.224 4.309 4.527 0.010 0.000 0.297 12 F C 1.939 177.800 175.800 0.102 0.000 1.113 12 F CA 1.030 59.066 58.000 0.061 0.000 1.218 12 F CB -0.207 38.800 39.000 0.012 0.000 0.984 12 F HN -0.035 nan 8.300 nan 0.000 0.472 13 L N 0.972 122.220 121.223 0.043 0.000 2.013 13 L HA -0.291 4.056 4.340 0.012 0.000 0.212 13 L C 2.265 179.086 176.870 -0.083 0.000 1.073 13 L CA 1.754 56.570 54.840 -0.040 0.000 0.753 13 L CB -1.793 40.291 42.059 0.042 0.000 0.890 13 L HN 0.231 nan 8.230 nan 0.000 0.432 14 N N -1.464 117.192 118.700 -0.074 0.000 2.166 14 N HA -0.229 4.518 4.740 0.012 0.000 0.186 14 N C 2.028 177.636 175.510 0.163 0.000 1.019 14 N CA 1.065 54.036 53.050 -0.132 0.000 0.856 14 N CB -0.215 37.961 38.487 -0.518 0.000 0.993 14 N HN 0.475 nan 8.380 nan 0.000 0.426 15 H N 0.225 119.330 119.070 0.059 0.000 2.387 15 H HA -0.026 4.537 4.556 0.012 0.000 0.299 15 H C 1.079 176.379 175.328 -0.046 0.000 1.090 15 H CA 1.231 57.323 56.048 0.074 0.000 1.332 15 H CB 0.454 30.185 29.762 -0.052 0.000 1.386 15 H HN 0.249 nan 8.280 nan 0.000 0.516 16 Q N 0.337 120.061 119.800 -0.126 0.000 2.230 16 Q HA -0.045 4.302 4.340 0.012 0.000 0.202 16 Q C 2.721 178.690 176.000 -0.053 0.000 0.963 16 Q CA 0.582 56.331 55.803 -0.091 0.000 0.866 16 Q CB -0.367 28.316 28.738 -0.092 0.000 0.931 16 Q HN 0.353 nan 8.270 nan 0.000 0.452 17 V N 1.410 121.306 119.914 -0.030 0.000 2.343 17 V HA -0.268 3.859 4.120 0.012 0.000 0.247 17 V C 2.385 178.343 176.094 -0.226 0.000 1.051 17 V CA 1.888 64.151 62.300 -0.062 0.000 1.036 17 V CB -1.137 30.726 31.823 0.067 0.000 0.654 17 V HN 0.325 nan 8.190 nan 0.000 0.451 18 A N 0.281 123.085 122.820 -0.026 0.000 1.858 18 A HA -0.221 4.107 4.320 0.012 0.000 0.216 18 A C 2.106 179.568 177.584 -0.203 0.000 1.190 18 A CA 2.036 54.034 52.037 -0.065 0.000 0.617 18 A CB -0.733 18.302 19.000 0.058 0.000 0.827 18 A HN 0.561 nan 8.150 nan 0.000 0.443 19 N N 0.203 118.784 118.700 -0.199 0.000 2.036 19 N HA -0.137 4.610 4.740 0.012 0.000 0.195 19 N C 1.551 177.001 175.510 -0.099 0.000 1.037 19 N CA 1.411 54.364 53.050 -0.161 0.000 0.855 19 N CB -0.519 37.886 38.487 -0.137 0.000 1.033 19 N HN 0.269 nan 8.380 nan 0.000 0.423 20 L N 1.714 122.892 121.223 -0.076 0.000 2.042 20 L HA -0.104 4.243 4.340 0.012 0.000 0.210 20 L C 1.850 178.650 176.870 -0.117 0.000 1.076 20 L CA 1.386 56.217 54.840 -0.015 0.000 0.749 20 L CB -1.501 40.564 42.059 0.011 0.000 0.893 20 L HN 0.285 nan 8.230 nan 0.000 0.432 21 N N -0.405 118.113 118.700 -0.304 0.000 2.244 21 N HA -0.119 4.628 4.740 0.012 0.000 0.183 21 N C 1.904 177.325 175.510 -0.147 0.000 1.016 21 N CA 1.078 53.913 53.050 -0.357 0.000 0.866 21 N CB 0.204 38.148 38.487 -0.906 0.000 0.980 21 N HN 0.181 nan 8.380 nan 0.000 0.430 22 V N 0.962 120.821 119.914 -0.092 0.000 2.379 22 V HA -0.170 3.957 4.120 0.012 0.000 0.245 22 V C 2.049 178.164 176.094 0.036 0.000 1.044 22 V CA 1.082 63.380 62.300 -0.004 0.000 1.036 22 V CB -0.633 31.186 31.823 -0.007 0.000 0.664 22 V HN 0.138 nan 8.190 nan 0.000 0.453 23 F N 1.281 121.123 119.950 -0.180 0.000 2.102 23 F HA -0.200 4.333 4.527 0.010 0.000 0.298 23 F C 2.582 178.245 175.800 -0.229 0.000 1.105 23 F CA 2.233 60.094 58.000 -0.232 0.000 1.239 23 F CB -0.928 37.886 39.000 -0.310 0.000 0.991 23 F HN 0.095 nan 8.300 nan 0.000 0.474 24 T N -0.296 114.108 114.554 -0.251 0.000 2.720 24 T HA -0.142 4.215 4.350 0.012 0.000 0.268 24 T C 2.182 176.799 174.700 -0.138 0.000 1.037 24 T CA 1.705 63.601 62.100 -0.340 0.000 1.144 24 T CB -0.470 68.150 68.868 -0.414 0.000 0.864 24 T HN 0.089 nan 8.240 nan 0.000 0.444 25 V N 1.289 121.167 119.914 -0.060 0.000 2.453 25 V HA -0.067 4.061 4.120 0.012 0.000 0.247 25 V C 2.460 178.480 176.094 -0.123 0.000 1.048 25 V CA 1.670 63.956 62.300 -0.023 0.000 1.049 25 V CB -0.496 31.363 31.823 0.060 0.000 0.672 25 V HN 0.464 nan 8.190 nan 0.000 0.457 26 K N 0.325 120.660 120.400 -0.109 0.000 2.057 26 K HA -0.172 4.156 4.320 0.012 0.000 0.207 26 K C 2.114 178.566 176.600 -0.246 0.000 1.049 26 K CA 1.737 57.959 56.287 -0.109 0.000 0.931 26 K CB -0.256 32.238 32.500 -0.010 0.000 0.714 26 K HN 0.419 nan 8.250 nan 0.000 0.440 27 I N 0.361 120.684 120.570 -0.413 0.000 2.208 27 I HA -0.316 3.861 4.170 0.012 0.000 0.245 27 I C 2.152 177.971 176.117 -0.498 0.000 1.097 27 I CA 1.696 62.691 61.300 -0.509 0.000 1.363 27 I CB -0.398 37.209 38.000 -0.654 0.000 1.051 27 I HN 0.348 nan 8.210 nan 0.000 0.413 28 H N -0.286 118.408 119.070 -0.626 0.000 2.387 28 H HA -0.220 4.343 4.556 0.012 0.000 0.299 28 H C 2.347 176.926 175.328 -1.247 0.000 1.090 28 H CA 1.355 56.649 56.048 -1.257 0.000 1.332 28 H CB 0.086 28.791 29.762 -1.761 0.000 1.386 28 H HN 0.375 nan 8.280 nan 0.000 0.516 29 Q N 1.035 120.545 119.800 -0.484 0.000 2.045 29 Q HA -0.191 4.157 4.340 0.012 0.000 0.206 29 Q C 2.158 178.158 176.000 0.000 0.000 0.991 29 Q CA 2.025 57.808 55.803 -0.034 0.000 0.851 29 Q CB -0.113 28.682 28.738 0.096 0.000 0.911 29 Q HN 0.512 nan 8.270 nan 0.000 0.418 30 I N 0.531 121.024 120.570 -0.128 0.000 2.163 30 I HA -0.235 3.943 4.170 0.012 0.000 0.243 30 I C 2.423 178.450 176.117 -0.149 0.000 1.085 30 I CA 1.265 62.495 61.300 -0.117 0.000 1.347 30 I CB -0.716 37.169 38.000 -0.190 0.000 1.044 30 I HN 0.436 nan 8.210 nan 0.000 0.408 31 G N 0.178 108.819 108.800 -0.266 0.000 2.418 31 G HA2 -0.225 3.743 3.960 0.012 0.000 0.217 31 G HA3 -0.225 3.743 3.960 0.012 0.000 0.217 31 G C 1.269 176.120 174.900 -0.083 0.000 1.158 31 G CA 0.389 45.337 45.100 -0.253 0.000 0.771 31 G HN 0.292 nan 8.290 nan 0.000 0.545 32 W N -0.106 121.064 121.300 -0.217 0.000 2.409 32 W HA 0.153 4.820 4.660 0.012 0.000 0.299 32 W C 2.055 178.290 176.519 -0.474 0.000 1.203 32 W CA 0.336 57.448 57.345 -0.389 0.000 1.298 32 W CB -1.041 28.065 29.460 -0.589 0.000 1.127 32 W HN 0.331 nan 8.180 nan 0.000 0.528 33 Y N -0.040 120.247 120.300 -0.022 0.000 2.478 33 Y HA 0.097 4.654 4.550 0.012 0.000 0.261 33 Y C 1.573 177.396 175.900 -0.128 0.000 1.127 33 Y CA -0.269 57.659 58.100 -0.287 0.000 1.288 33 Y CB -0.356 37.522 38.460 -0.970 0.000 1.084 33 Y HN -0.265 nan 8.280 nan 0.000 0.530 34 M N 0.645 120.322 119.600 0.128 0.000 2.249 34 M HA 0.271 4.758 4.480 0.012 0.000 0.340 34 M C -0.461 176.008 176.300 0.283 0.000 1.166 34 M CA 0.886 56.291 55.300 0.174 0.000 1.115 34 M CB 0.747 33.403 32.600 0.092 0.000 1.606 34 M HN 0.017 nan 8.290 nan 0.000 0.448 35 R N 1.321 121.949 120.500 0.213 0.000 2.836 35 R HA 0.887 5.234 4.340 0.012 0.000 0.269 35 R C -0.487 175.916 176.300 0.171 0.000 1.010 35 R CA -0.268 55.922 56.100 0.149 0.000 0.930 35 R CB 2.381 32.737 30.300 0.092 0.000 1.218 35 R HN 1.133 nan 8.270 nan 0.000 0.473 36 G N -0.246 108.644 108.800 0.151 0.000 2.525 36 G HA2 -0.178 3.790 3.960 0.012 0.000 0.685 36 G HA3 -0.178 3.790 3.960 0.012 0.000 0.685 36 G C 0.137 175.221 174.900 0.306 0.000 1.290 36 G CA -0.573 44.660 45.100 0.221 0.000 0.915 36 G HN 0.837 nan 8.290 nan 0.000 0.548 37 H N 0.122 119.272 119.070 0.133 0.000 2.518 37 H HA -0.077 4.486 4.556 0.012 0.000 0.292 37 H C 2.229 177.688 175.328 0.219 0.000 1.068 37 H CA 1.544 57.691 56.048 0.166 0.000 1.275 37 H CB 0.237 30.077 29.762 0.129 0.000 1.375 37 H HN 0.458 nan 8.280 nan 0.000 0.563 38 N N 0.145 119.048 118.700 0.338 0.000 2.336 38 N HA -0.032 4.715 4.740 0.012 0.000 0.189 38 N C 1.229 176.852 175.510 0.188 0.000 1.113 38 N CA -0.222 53.010 53.050 0.303 0.000 0.858 38 N CB 0.033 38.761 38.487 0.403 0.000 0.970 38 N HN 0.178 nan 8.380 nan 0.000 0.471 39 F N 1.055 121.000 119.950 -0.009 0.000 2.087 39 F HA -0.295 4.241 4.527 0.014 0.000 0.299 39 F C 1.293 176.941 175.800 -0.253 0.000 1.100 39 F CA 1.749 59.624 58.000 -0.208 0.000 1.226 39 F CB -0.211 38.539 39.000 -0.417 0.000 0.983 39 F HN -0.023 nan 8.300 nan 0.000 0.479 40 F N -0.564 119.441 119.950 0.091 0.000 2.098 40 F HA -0.137 4.396 4.527 0.011 0.000 0.294 40 F C 2.881 178.628 175.800 -0.089 0.000 1.107 40 F CA 1.722 59.710 58.000 -0.020 0.000 1.234 40 F CB -1.427 37.636 39.000 0.105 0.000 1.002 40 F HN -0.010 nan 8.300 nan 0.000 0.472 41 T N 0.089 114.742 114.554 0.165 0.000 2.684 41 T HA -0.173 4.184 4.350 0.012 0.000 0.267 41 T C 1.959 176.637 174.700 -0.037 0.000 1.036 41 T CA 1.457 63.603 62.100 0.076 0.000 1.148 41 T CB -0.388 68.550 68.868 0.116 0.000 0.863 41 T HN -0.001 nan 8.240 nan 0.000 0.436 42 L N 1.112 122.276 121.223 -0.099 0.000 2.141 42 L HA 0.250 4.598 4.340 0.012 0.000 0.209 42 L C 2.862 179.591 176.870 -0.235 0.000 1.094 42 L CA 1.669 56.400 54.840 -0.181 0.000 0.763 42 L CB -1.345 40.581 42.059 -0.220 0.000 0.908 42 L HN 0.460 nan 8.230 nan 0.000 0.437 43 G N -1.055 107.530 108.800 -0.359 0.000 2.418 43 G HA2 -0.235 3.733 3.960 0.012 0.000 0.217 43 G HA3 -0.235 3.733 3.960 0.012 0.000 0.217 43 G C 1.514 176.279 174.900 -0.224 0.000 1.158 43 G CA 0.604 45.446 45.100 -0.431 0.000 0.771 43 G HN 0.442 nan 8.290 nan 0.000 0.545 44 E N -0.038 120.081 120.200 -0.135 0.000 2.106 44 E HA -0.072 4.285 4.350 0.012 0.000 0.192 44 E C 2.412 178.984 176.600 -0.046 0.000 0.984 44 E CA 0.942 57.309 56.400 -0.056 0.000 0.806 44 E CB -0.023 29.674 29.700 -0.006 0.000 0.750 44 E HN 0.228 nan 8.360 nan 0.000 0.458 45 K N 0.161 120.531 120.400 -0.050 0.000 2.155 45 K HA -0.048 4.280 4.320 0.012 0.000 0.203 45 K C 1.872 178.461 176.600 -0.018 0.000 1.052 45 K CA 0.832 57.120 56.287 0.002 0.000 0.948 45 K CB 0.143 32.671 32.500 0.046 0.000 0.728 45 K HN 0.001 nan 8.250 nan 0.000 0.448 46 M N 0.603 120.134 119.600 -0.114 0.000 2.132 46 M HA -0.094 4.394 4.480 0.012 0.000 0.263 46 M C 1.284 177.492 176.300 -0.153 0.000 1.065 46 M CA 1.537 56.721 55.300 -0.193 0.000 1.122 46 M CB -0.928 31.508 32.600 -0.274 0.000 1.365 46 M HN 0.057 nan 8.290 nan 0.000 0.411 47 D N 0.981 121.316 120.400 -0.108 0.000 2.116 47 D HA -0.180 4.468 4.640 0.012 0.000 0.193 47 D C 1.556 177.860 176.300 0.007 0.000 0.998 47 D CA 1.416 55.388 54.000 -0.047 0.000 0.836 47 D CB -0.114 40.671 40.800 -0.024 0.000 0.951 47 D HN 0.315 nan 8.370 nan 0.000 0.449 48 D N -0.462 119.939 120.400 0.002 0.000 2.117 48 D HA -0.099 4.548 4.640 0.012 0.000 0.198 48 D C 2.110 178.423 176.300 0.021 0.000 0.982 48 D CA 0.409 54.424 54.000 0.025 0.000 0.828 48 D CB -0.259 40.567 40.800 0.044 0.000 0.967 48 D HN 0.153 nan 8.370 nan 0.000 0.464 49 L N 0.030 121.250 121.223 -0.005 0.000 2.046 49 L HA -0.152 4.195 4.340 0.012 0.000 0.208 49 L C 2.310 179.163 176.870 -0.028 0.000 1.077 49 L CA 1.184 56.021 54.840 -0.005 0.000 0.747 49 L CB -0.956 41.006 42.059 -0.162 0.000 0.896 49 L HN 0.084 nan 8.230 nan 0.000 0.432 50 Y N -0.355 119.793 120.300 -0.255 0.000 2.128 50 Y HA -0.312 4.247 4.550 0.015 0.000 0.284 50 Y C 2.745 178.532 175.900 -0.188 0.000 1.154 50 Y CA 2.018 59.919 58.100 -0.332 0.000 1.149 50 Y CB -0.117 38.034 38.460 -0.514 0.000 0.976 50 Y HN 0.118 nan 8.280 nan 0.000 0.505 51 S N -0.142 115.526 115.700 -0.053 0.000 2.348 51 S HA -0.259 4.218 4.470 0.012 0.000 0.221 51 S C 1.940 176.443 174.600 -0.163 0.000 1.033 51 S CA 1.531 59.680 58.200 -0.085 0.000 1.010 51 S CB -0.444 62.754 63.200 -0.004 0.000 0.891 51 S HN 0.615 nan 8.310 nan 0.000 0.442 52 E N -0.022 120.091 120.200 -0.146 0.000 2.058 52 E HA -0.163 4.194 4.350 0.012 0.000 0.194 52 E C 1.635 177.958 176.600 -0.462 0.000 0.997 52 E CA 1.293 57.534 56.400 -0.264 0.000 0.801 52 E CB -0.179 29.380 29.700 -0.234 0.000 0.746 52 E HN 0.530 nan 8.360 nan 0.000 0.450 53 F N 0.071 119.870 119.950 -0.251 0.000 2.325 53 F HA 0.067 4.605 4.527 0.018 0.000 0.299 53 F C 2.291 177.896 175.800 -0.326 0.000 1.090 53 F CA 0.966 58.804 58.000 -0.269 0.000 1.392 53 F CB -0.476 38.387 39.000 -0.230 0.000 1.053 53 F HN 0.149 nan 8.300 nan 0.000 0.521 54 G N -0.301 108.316 108.800 -0.306 0.000 2.418 54 G HA2 -0.212 3.755 3.960 0.012 0.000 0.217 54 G HA3 -0.212 3.755 3.960 0.012 0.000 0.217 54 G C 1.546 176.312 174.900 -0.223 0.000 1.158 54 G CA 0.730 45.627 45.100 -0.338 0.000 0.771 54 G HN 0.323 nan 8.290 nan 0.000 0.545 55 E N -0.007 120.063 120.200 -0.216 0.000 2.077 55 E HA -0.130 4.227 4.350 0.012 0.000 0.193 55 E C 2.674 179.152 176.600 -0.203 0.000 0.989 55 E CA 0.863 57.165 56.400 -0.164 0.000 0.800 55 E CB -0.100 29.521 29.700 -0.131 0.000 0.746 55 E HN 0.498 nan 8.360 nan 0.000 0.452 56 Q N -0.009 119.556 119.800 -0.391 0.000 2.061 56 Q HA -0.199 4.148 4.340 0.012 0.000 0.204 56 Q C 2.279 178.092 176.000 -0.312 0.000 0.984 56 Q CA 1.233 56.628 55.803 -0.679 0.000 0.846 56 Q CB -0.171 27.979 28.738 -0.979 0.000 0.902 56 Q HN 0.312 nan 8.270 nan 0.000 0.421 57 M N 1.010 120.497 119.600 -0.188 0.000 2.086 57 M HA -0.209 4.278 4.480 0.012 0.000 0.261 57 M C 1.401 177.665 176.300 -0.059 0.000 1.067 57 M CA 1.943 57.180 55.300 -0.104 0.000 1.116 57 M CB -0.568 31.951 32.600 -0.135 0.000 1.348 57 M HN 0.090 nan 8.290 nan 0.000 0.407 58 D N -0.015 120.348 120.400 -0.062 0.000 2.123 58 D HA -0.193 4.454 4.640 0.012 0.000 0.196 58 D C 1.759 178.072 176.300 0.022 0.000 0.992 58 D CA 1.851 55.840 54.000 -0.018 0.000 0.833 58 D CB -0.016 40.770 40.800 -0.023 0.000 0.954 58 D HN 0.542 nan 8.370 nan 0.000 0.455 59 E N -0.676 119.552 120.200 0.048 0.000 2.077 59 E HA -0.130 4.227 4.350 0.012 0.000 0.193 59 E C 2.296 178.986 176.600 0.151 0.000 0.989 59 E CA 0.823 57.303 56.400 0.133 0.000 0.800 59 E CB 0.093 29.954 29.700 0.268 0.000 0.746 59 E HN 0.144 nan 8.360 nan 0.000 0.452 60 V N 1.210 121.222 119.914 0.163 0.000 2.295 60 V HA -0.301 3.827 4.120 0.012 0.000 0.246 60 V C 2.288 178.419 176.094 0.062 0.000 1.049 60 V CA 1.931 64.314 62.300 0.139 0.000 1.024 60 V CB -0.731 31.165 31.823 0.123 0.000 0.648 60 V HN 0.351 nan 8.190 nan 0.000 0.447 61 A N -0.427 122.417 122.820 0.040 0.000 1.877 61 A HA -0.265 4.063 4.320 0.012 0.000 0.216 61 A C 2.162 179.761 177.584 0.025 0.000 1.186 61 A CA 2.025 54.077 52.037 0.026 0.000 0.620 61 A CB -0.537 18.482 19.000 0.032 0.000 0.822 61 A HN 0.632 nan 8.150 nan 0.000 0.443 62 E N -1.119 119.101 120.200 0.033 0.000 2.110 62 E HA -0.212 4.146 4.350 0.012 0.000 0.193 62 E C 2.289 178.903 176.600 0.023 0.000 0.988 62 E CA 1.172 57.589 56.400 0.027 0.000 0.804 62 E CB -0.106 29.612 29.700 0.030 0.000 0.745 62 E HN 0.449 nan 8.360 nan 0.000 0.458 63 R N 1.204 121.722 120.500 0.031 0.000 2.066 63 R HA -0.130 4.218 4.340 0.012 0.000 0.232 63 R C 2.162 178.468 176.300 0.010 0.000 1.131 63 R CA 0.959 57.070 56.100 0.019 0.000 0.955 63 R CB -0.819 29.495 30.300 0.023 0.000 0.851 63 R HN 0.175 nan 8.270 nan 0.000 0.432 64 L N 0.040 121.269 121.223 0.010 0.000 2.012 64 L HA -0.150 4.198 4.340 0.012 0.000 0.210 64 L C 1.826 178.689 176.870 -0.012 0.000 1.073 64 L CA 1.770 56.606 54.840 -0.007 0.000 0.748 64 L CB -0.788 41.255 42.059 -0.025 0.000 0.891 64 L HN 0.230 nan 8.230 nan 0.000 0.431 65 L N -0.074 121.145 121.223 -0.006 0.000 2.013 65 L HA -0.206 4.141 4.340 0.012 0.000 0.212 65 L C 2.767 179.635 176.870 -0.003 0.000 1.073 65 L CA 2.176 57.013 54.840 -0.004 0.000 0.753 65 L CB -2.119 39.942 42.059 0.003 0.000 0.890 65 L HN 0.463 nan 8.230 nan 0.000 0.432 66 A N 0.171 122.991 122.820 0.000 0.000 2.024 66 A HA -0.177 4.151 4.320 0.012 0.000 0.220 66 A C 1.935 179.517 177.584 -0.004 0.000 1.164 66 A CA 1.670 53.706 52.037 -0.001 0.000 0.643 66 A CB -0.720 18.279 19.000 -0.000 0.000 0.806 66 A HN 0.613 nan 8.150 nan 0.000 0.451 67 I N -4.960 115.607 120.570 -0.005 0.000 3.861 67 I HA 0.498 4.676 4.170 0.012 0.000 0.329 67 I C 1.051 177.164 176.117 -0.008 0.000 1.321 67 I CA 0.563 61.859 61.300 -0.006 0.000 1.126 67 I CB -0.191 37.806 38.000 -0.005 0.000 1.018 67 I HN 0.317 nan 8.210 nan 0.000 0.407 68 G N 0.973 109.768 108.800 -0.009 0.000 2.141 68 G HA2 -0.198 3.769 3.960 0.012 0.000 0.242 68 G HA3 -0.198 3.769 3.960 0.012 0.000 0.242 68 G C 0.483 175.373 174.900 -0.017 0.000 0.982 68 G CA -0.183 44.911 45.100 -0.010 0.000 0.662 68 G HN 0.850 nan 8.290 nan 0.000 0.527 69 G N -0.738 108.048 108.800 -0.024 0.000 2.557 69 G HA2 0.586 4.553 3.960 0.012 0.000 0.292 69 G HA3 0.586 4.553 3.960 0.012 0.000 0.292 69 G C -0.051 174.818 174.900 -0.052 0.000 1.237 69 G CA 0.420 45.494 45.100 -0.044 0.000 0.978 69 G HN 0.885 nan 8.290 nan 0.000 0.498 70 S N 2.091 117.737 115.700 -0.089 0.000 2.653 70 S HA 0.403 4.880 4.470 0.012 0.000 0.272 70 S C -2.547 171.955 174.600 -0.163 0.000 1.221 70 S CA -0.676 57.471 58.200 -0.087 0.000 1.149 70 S CB 1.863 65.025 63.200 -0.063 0.000 1.029 70 S HN 0.553 nan 8.310 nan 0.000 0.481 71 P HA 0.118 nan 4.420 nan 0.000 0.268 71 P C -0.467 176.825 177.300 -0.013 0.000 1.204 71 P CA -0.225 62.813 63.100 -0.103 0.000 0.768 71 P CB 0.244 31.955 31.700 0.019 0.000 0.842 72 F N 1.508 121.546 119.950 0.147 0.000 2.607 72 F HA -0.002 4.533 4.527 0.014 0.000 0.374 72 F C 1.633 177.547 175.800 0.189 0.000 1.104 72 F CA 0.482 58.559 58.000 0.129 0.000 1.296 72 F CB 0.090 39.224 39.000 0.223 0.000 1.085 72 F HN 0.352 nan 8.300 nan 0.000 0.584 73 S N -0.363 115.395 115.700 0.098 0.000 3.073 73 S HA 0.256 4.733 4.470 0.012 0.000 0.252 73 S C -0.425 174.047 174.600 -0.213 0.000 0.953 73 S CA -0.274 57.953 58.200 0.046 0.000 1.105 73 S CB -0.063 63.190 63.200 0.088 0.000 1.070 73 S HN 0.681 nan 8.310 nan 0.000 0.574 74 T N -1.105 113.043 114.554 -0.677 0.000 2.923 74 T HA 0.626 4.983 4.350 0.012 0.000 0.311 74 T C 0.572 174.679 174.700 -0.989 0.000 1.183 74 T CA -0.840 60.917 62.100 -0.572 0.000 1.020 74 T CB 1.088 69.773 68.868 -0.306 0.000 1.165 74 T HN -0.071 nan 8.240 nan 0.000 0.482 75 L N 1.384 122.337 121.223 -0.450 0.000 2.043 75 L HA -0.001 4.346 4.340 0.012 0.000 0.212 75 L C 2.809 179.565 176.870 -0.189 0.000 1.075 75 L CA 1.806 56.538 54.840 -0.181 0.000 0.752 75 L CB -0.652 41.413 42.059 0.008 0.000 0.891 75 L HN 0.831 nan 8.230 nan 0.000 0.432 76 K N -0.146 120.132 120.400 -0.202 0.000 2.020 76 K HA -0.255 4.072 4.320 0.012 0.000 0.212 76 K C 2.076 178.543 176.600 -0.221 0.000 1.050 76 K CA 2.021 58.212 56.287 -0.160 0.000 0.929 76 K CB -0.103 32.319 32.500 -0.131 0.000 0.714 76 K HN 0.382 nan 8.250 nan 0.000 0.443 77 E N -0.483 119.510 120.200 -0.346 0.000 2.077 77 E HA -0.172 4.185 4.350 0.012 0.000 0.193 77 E C 1.961 178.310 176.600 -0.419 0.000 0.989 77 E CA 1.505 57.633 56.400 -0.453 0.000 0.800 77 E CB -0.172 29.280 29.700 -0.413 0.000 0.746 77 E HN 0.365 nan 8.360 nan 0.000 0.452 78 F N 0.767 120.600 119.950 -0.195 0.000 2.102 78 F HA -0.218 4.315 4.527 0.011 0.000 0.298 78 F C 2.322 178.020 175.800 -0.170 0.000 1.105 78 F CA 0.369 58.277 58.000 -0.154 0.000 1.239 78 F CB -0.304 38.667 39.000 -0.048 0.000 0.991 78 F HN -0.019 nan 8.300 nan 0.000 0.474 79 L N 0.104 121.351 121.223 0.039 0.000 2.042 79 L HA -0.226 4.122 4.340 0.012 0.000 0.210 79 L C 2.324 179.154 176.870 -0.067 0.000 1.076 79 L CA 1.468 56.301 54.840 -0.012 0.000 0.749 79 L CB -0.615 41.437 42.059 -0.012 0.000 0.893 79 L HN 0.163 nan 8.230 nan 0.000 0.432 80 E N -0.100 120.023 120.200 -0.129 0.000 2.150 80 E HA -0.183 4.175 4.350 0.012 0.000 0.193 80 E C 1.462 177.965 176.600 -0.162 0.000 0.985 80 E CA 1.361 57.672 56.400 -0.149 0.000 0.814 80 E CB 0.026 29.604 29.700 -0.202 0.000 0.752 80 E HN 0.566 nan 8.360 nan 0.000 0.466 81 N N -0.477 118.080 118.700 -0.238 0.000 2.294 81 N HA 0.122 4.870 4.740 0.012 0.000 0.186 81 N C -0.282 175.111 175.510 -0.196 0.000 1.107 81 N CA 0.110 53.037 53.050 -0.204 0.000 0.884 81 N CB 0.754 39.002 38.487 -0.398 0.000 1.030 81 N HN -0.028 nan 8.380 nan 0.000 0.482 82 A N 0.592 123.296 122.820 -0.194 0.000 2.477 82 A HA 0.276 4.604 4.320 0.012 0.000 0.246 82 A C 1.204 178.707 177.584 -0.136 0.000 1.078 82 A CA -0.082 51.804 52.037 -0.252 0.000 0.770 82 A CB 0.197 19.119 19.000 -0.131 0.000 1.011 82 A HN 0.321 nan 8.150 nan 0.000 0.494 83 S N 1.411 117.039 115.700 -0.120 0.000 2.503 83 S HA 0.080 4.557 4.470 0.012 0.000 0.217 83 S C 0.424 175.018 174.600 -0.010 0.000 0.999 83 S CA 0.320 58.551 58.200 0.051 0.000 0.914 83 S CB -0.338 62.998 63.200 0.226 0.000 0.782 83 S HN 0.464 nan 8.310 nan 0.000 0.520 84 V N 3.232 123.107 119.914 -0.065 0.000 2.479 84 V HA 0.198 4.325 4.120 0.012 0.000 0.281 84 V C 0.317 176.383 176.094 -0.047 0.000 1.031 84 V CA -0.049 62.202 62.300 -0.083 0.000 1.038 84 V CB 0.444 32.191 31.823 -0.126 0.000 0.981 84 V HN 0.465 nan 8.190 nan 0.000 0.478 85 E N 4.313 124.491 120.200 -0.037 0.000 2.277 85 E HA 0.499 4.857 4.350 0.012 0.000 0.274 85 E C -0.375 176.221 176.600 -0.007 0.000 1.022 85 E CA -0.499 55.890 56.400 -0.018 0.000 0.853 85 E CB 1.416 31.107 29.700 -0.016 0.000 1.086 85 E HN 0.880 nan 8.360 nan 0.000 0.397 86 E N 0.105 120.307 120.200 0.005 0.000 2.340 86 E HA 0.732 5.089 4.350 0.012 0.000 0.273 86 E C -1.644 174.966 176.600 0.017 0.000 0.891 86 E CA -1.239 55.172 56.400 0.019 0.000 0.757 86 E CB 1.878 31.597 29.700 0.032 0.000 1.231 86 E HN 0.388 nan 8.360 nan 0.000 0.439 87 A N 3.004 125.837 122.820 0.022 0.000 2.398 87 A HA 0.612 4.939 4.320 0.012 0.000 0.301 87 A C -2.539 175.060 177.584 0.026 0.000 1.041 87 A CA -1.562 50.482 52.037 0.011 0.000 0.711 87 A CB 0.872 19.866 19.000 -0.011 0.000 1.240 87 A HN 0.604 nan 8.150 nan 0.000 0.420 88 P HA 0.022 nan 4.420 nan 0.000 0.269 88 P C -0.983 176.315 177.300 -0.004 0.000 1.209 88 P CA 0.216 63.340 63.100 0.039 0.000 0.776 88 P CB 0.304 32.022 31.700 0.030 0.000 0.876 89 Y N 2.276 122.476 120.300 -0.167 0.000 2.585 89 Y HA 0.100 4.658 4.550 0.013 0.000 0.354 89 Y C 1.477 177.208 175.900 -0.281 0.000 1.024 89 Y CA 0.646 58.536 58.100 -0.351 0.000 1.321 89 Y CB 0.204 38.132 38.460 -0.887 0.000 1.151 89 Y HN 0.473 nan 8.280 nan 0.000 0.525 90 T N 0.982 115.288 114.554 -0.414 0.000 3.286 90 T HA 0.264 4.622 4.350 0.012 0.000 0.237 90 T C 0.256 174.726 174.700 -0.384 0.000 0.969 90 T CA -0.246 61.689 62.100 -0.275 0.000 1.298 90 T CB -0.069 68.701 68.868 -0.163 0.000 1.053 90 T HN 0.287 nan 8.240 nan 0.000 0.402 91 K N 2.900 123.055 120.400 -0.408 0.000 2.326 91 K HA 0.393 4.720 4.320 0.012 0.000 0.275 91 K C -2.728 173.529 176.600 -0.571 0.000 1.018 91 K CA -1.821 54.256 56.287 -0.350 0.000 0.962 91 K CB 0.410 32.772 32.500 -0.231 0.000 0.953 91 K HN 0.228 nan 8.250 nan 0.000 0.475 92 P HA -0.011 nan 4.420 nan 0.000 0.265 92 P C -1.024 176.203 177.300 -0.121 0.000 1.193 92 P CA 0.247 63.252 63.100 -0.158 0.000 0.765 92 P CB 0.561 32.274 31.700 0.022 0.000 0.823 93 K N 1.593 122.018 120.400 0.043 0.000 2.318 93 K HA 0.445 4.772 4.320 0.012 0.000 0.249 93 K C -0.057 176.637 176.600 0.156 0.000 0.942 93 K CA -0.708 55.629 56.287 0.082 0.000 0.808 93 K CB 1.573 34.119 32.500 0.076 0.000 1.189 93 K HN 0.321 nan 8.250 nan 0.000 0.428 94 T N 1.986 116.600 114.554 0.100 0.000 2.813 94 T HA -0.024 4.333 4.350 0.012 0.000 0.297 94 T C 1.435 176.208 174.700 0.121 0.000 1.036 94 T CA -0.562 61.598 62.100 0.101 0.000 1.044 94 T CB 0.531 69.441 68.868 0.069 0.000 0.993 94 T HN 0.580 nan 8.240 nan 0.000 0.535 95 M N 0.993 120.672 119.600 0.131 0.000 2.108 95 M HA -0.153 4.334 4.480 0.012 0.000 0.261 95 M C 1.247 177.634 176.300 0.146 0.000 1.066 95 M CA 1.970 57.359 55.300 0.148 0.000 1.107 95 M CB -1.284 31.430 32.600 0.190 0.000 1.356 95 M HN 0.635 nan 8.290 nan 0.000 0.406 96 D N 0.335 120.816 120.400 0.135 0.000 2.106 96 D HA -0.217 4.430 4.640 0.012 0.000 0.191 96 D C 2.115 178.464 176.300 0.082 0.000 0.997 96 D CA 1.947 56.016 54.000 0.115 0.000 0.834 96 D CB -0.151 40.694 40.800 0.074 0.000 0.956 96 D HN 0.577 nan 8.370 nan 0.000 0.448 97 Q N -0.374 119.466 119.800 0.066 0.000 2.124 97 Q HA -0.094 4.254 4.340 0.012 0.000 0.202 97 Q C 2.415 178.439 176.000 0.041 0.000 0.977 97 Q CA 0.695 56.525 55.803 0.045 0.000 0.850 97 Q CB -0.064 28.696 28.738 0.037 0.000 0.901 97 Q HN 0.361 nan 8.270 nan 0.000 0.429 98 L N -0.254 121.003 121.223 0.057 0.000 2.017 98 L HA -0.179 4.168 4.340 0.012 0.000 0.208 98 L C 2.416 179.268 176.870 -0.030 0.000 1.073 98 L CA 0.688 55.547 54.840 0.031 0.000 0.745 98 L CB -0.323 41.768 42.059 0.053 0.000 0.894 98 L HN 0.335 nan 8.230 nan 0.000 0.432 99 M N -0.510 119.081 119.600 -0.014 0.000 2.175 99 M HA -0.179 4.309 4.480 0.012 0.000 0.264 99 M C 2.096 178.375 176.300 -0.035 0.000 1.063 99 M CA 1.571 56.836 55.300 -0.058 0.000 1.119 99 M CB -0.980 31.661 32.600 0.069 0.000 1.377 99 M HN 0.221 nan 8.290 nan 0.000 0.415 100 E N -0.002 120.208 120.200 0.015 0.000 2.110 100 E HA -0.225 4.133 4.350 0.012 0.000 0.193 100 E C 1.633 178.225 176.600 -0.014 0.000 0.988 100 E CA 1.387 57.797 56.400 0.016 0.000 0.804 100 E CB -0.075 29.641 29.700 0.026 0.000 0.745 100 E HN 0.446 nan 8.360 nan 0.000 0.458 101 D N 0.465 120.852 120.400 -0.023 0.000 2.117 101 D HA -0.130 4.517 4.640 0.012 0.000 0.198 101 D C 1.873 178.140 176.300 -0.055 0.000 0.982 101 D CA 0.595 54.576 54.000 -0.032 0.000 0.828 101 D CB -0.023 40.768 40.800 -0.016 0.000 0.967 101 D HN 0.086 nan 8.370 nan 0.000 0.464 102 L N -0.089 121.082 121.223 -0.087 0.000 1.994 102 L HA -0.158 4.189 4.340 0.012 0.000 0.208 102 L C 2.289 179.087 176.870 -0.120 0.000 1.071 102 L CA 1.160 55.928 54.840 -0.119 0.000 0.745 102 L CB -0.422 41.436 42.059 -0.335 0.000 0.892 102 L HN 0.016 nan 8.230 nan 0.000 0.431 103 V N 0.411 120.265 119.914 -0.101 0.000 2.287 103 V HA -0.266 3.861 4.120 0.012 0.000 0.248 103 V C 2.725 178.788 176.094 -0.051 0.000 1.053 103 V CA 1.979 64.264 62.300 -0.025 0.000 1.027 103 V CB -1.435 30.415 31.823 0.045 0.000 0.646 103 V HN 0.689 nan 8.190 nan 0.000 0.447 104 G N -0.396 108.371 108.800 -0.055 0.000 2.476 104 G HA2 -0.304 3.664 3.960 0.012 0.000 0.218 104 G HA3 -0.304 3.664 3.960 0.012 0.000 0.218 104 G C 1.680 176.502 174.900 -0.129 0.000 1.164 104 G CA 1.782 46.843 45.100 -0.065 0.000 0.768 104 G HN 0.495 nan 8.290 nan 0.000 0.560 105 T N 1.266 115.705 114.554 -0.192 0.000 2.746 105 T HA -0.019 4.338 4.350 0.012 0.000 0.267 105 T C 2.437 176.807 174.700 -0.550 0.000 1.039 105 T CA 0.971 62.846 62.100 -0.375 0.000 1.142 105 T CB -0.212 68.407 68.868 -0.415 0.000 0.866 105 T HN 0.151 nan 8.240 nan 0.000 0.444 106 L N 0.619 121.573 121.223 -0.449 0.000 2.083 106 L HA -0.110 4.238 4.340 0.012 0.000 0.209 106 L C 2.786 179.528 176.870 -0.213 0.000 1.083 106 L CA 1.402 56.023 54.840 -0.366 0.000 0.752 106 L CB -0.516 41.477 42.059 -0.110 0.000 0.899 106 L HN 0.327 nan 8.230 nan 0.000 0.433 107 E N 0.019 120.141 120.200 -0.130 0.000 2.077 107 E HA -0.275 4.082 4.350 0.012 0.000 0.193 107 E C 2.248 178.798 176.600 -0.083 0.000 0.989 107 E CA 1.241 57.602 56.400 -0.066 0.000 0.800 107 E CB -0.162 29.521 29.700 -0.030 0.000 0.746 107 E HN 0.413 nan 8.360 nan 0.000 0.452 108 L N 0.880 122.027 121.223 -0.127 0.000 2.017 108 L HA -0.208 4.139 4.340 0.012 0.000 0.208 108 L C 2.255 179.061 176.870 -0.107 0.000 1.073 108 L CA 1.112 55.892 54.840 -0.100 0.000 0.745 108 L CB -0.082 41.904 42.059 -0.122 0.000 0.894 108 L HN 0.161 nan 8.230 nan 0.000 0.432 109 L N -0.521 120.551 121.223 -0.251 0.000 2.046 109 L HA -0.245 4.103 4.340 0.012 0.000 0.208 109 L C 2.852 179.538 176.870 -0.306 0.000 1.077 109 L CA 1.500 56.132 54.840 -0.348 0.000 0.747 109 L CB -0.668 41.031 42.059 -0.600 0.000 0.896 109 L HN 0.341 nan 8.230 nan 0.000 0.432 110 R N 0.374 120.761 120.500 -0.188 0.000 2.083 110 R HA -0.204 4.143 4.340 0.012 0.000 0.237 110 R C 1.821 178.163 176.300 0.071 0.000 1.137 110 R CA 2.209 58.286 56.100 -0.038 0.000 0.951 110 R CB -0.251 30.053 30.300 0.007 0.000 0.851 110 R HN 0.335 nan 8.270 nan 0.000 0.434 111 D N 0.298 120.729 120.400 0.053 0.000 2.144 111 D HA -0.133 4.515 4.640 0.012 0.000 0.200 111 D C 1.790 178.178 176.300 0.146 0.000 0.978 111 D CA 1.248 55.297 54.000 0.082 0.000 0.833 111 D CB -0.151 40.679 40.800 0.050 0.000 0.961 111 D HN 0.459 nan 8.370 nan 0.000 0.470 112 E N -0.542 119.785 120.200 0.212 0.000 2.107 112 E HA -0.142 4.216 4.350 0.012 0.000 0.191 112 E C 1.940 178.907 176.600 0.611 0.000 0.982 112 E CA 0.474 57.106 56.400 0.387 0.000 0.809 112 E CB -0.048 29.892 29.700 0.400 0.000 0.756 112 E HN 0.294 nan 8.360 nan 0.000 0.459 113 Y N 1.356 121.855 120.300 0.331 0.000 2.181 113 Y HA -0.196 4.362 4.550 0.012 0.000 0.288 113 Y C 2.361 178.307 175.900 0.077 0.000 1.146 113 Y CA 1.039 59.325 58.100 0.310 0.000 1.164 113 Y CB -0.500 38.127 38.460 0.279 0.000 0.982 113 Y HN -0.089 nan 8.280 nan 0.000 0.515 114 K N 0.823 121.359 120.400 0.227 0.000 2.032 114 K HA -0.218 4.109 4.320 0.012 0.000 0.209 114 K C 1.903 178.494 176.600 -0.016 0.000 1.048 114 K CA 1.869 58.206 56.287 0.084 0.000 0.927 114 K CB -0.459 32.087 32.500 0.077 0.000 0.712 114 K HN 0.423 nan 8.250 nan 0.000 0.441 115 Q N -1.143 118.644 119.800 -0.021 0.000 2.124 115 Q HA -0.067 4.280 4.340 0.012 0.000 0.202 115 Q C 2.121 177.898 176.000 -0.371 0.000 0.977 115 Q CA 1.466 57.200 55.803 -0.115 0.000 0.850 115 Q CB -0.324 28.399 28.738 -0.025 0.000 0.901 115 Q HN 0.547 nan 8.270 nan 0.000 0.429 116 G N 0.804 109.164 108.800 -0.734 0.000 2.408 116 G HA2 -0.193 3.774 3.960 0.012 0.000 0.217 116 G HA3 -0.193 3.774 3.960 0.012 0.000 0.217 116 G C 1.402 175.936 174.900 -0.609 0.000 1.150 116 G CA 0.415 44.650 45.100 -1.441 0.000 0.776 116 G HN 0.203 nan 8.290 nan 0.000 0.542 117 I N 0.609 120.992 120.570 -0.312 0.000 2.252 117 I HA -0.132 4.046 4.170 0.012 0.000 0.245 117 I C 2.773 178.799 176.117 -0.151 0.000 1.102 117 I CA 1.095 62.294 61.300 -0.169 0.000 1.385 117 I CB -0.138 37.819 38.000 -0.071 0.000 1.064 117 I HN 0.222 nan 8.210 nan 0.000 0.414 118 E N 0.502 120.614 120.200 -0.147 0.000 2.051 118 E HA -0.259 4.098 4.350 0.012 0.000 0.192 118 E C 2.180 178.707 176.600 -0.123 0.000 0.991 118 E CA 1.267 57.600 56.400 -0.110 0.000 0.799 118 E CB -0.340 29.309 29.700 -0.085 0.000 0.748 118 E HN 0.343 nan 8.360 nan 0.000 0.449 119 L N 1.054 122.171 121.223 -0.176 0.000 2.017 119 L HA -0.134 4.213 4.340 0.012 0.000 0.208 119 L C 2.494 179.286 176.870 -0.129 0.000 1.073 119 L CA 1.972 56.718 54.840 -0.157 0.000 0.745 119 L CB -0.764 41.163 42.059 -0.219 0.000 0.894 119 L HN 0.025 nan 8.230 nan 0.000 0.432 120 T N -1.509 112.947 114.554 -0.163 0.000 2.915 120 T HA -0.184 4.173 4.350 0.012 0.000 0.269 120 T C 1.491 176.139 174.700 -0.086 0.000 1.071 120 T CA 1.561 63.590 62.100 -0.117 0.000 1.132 120 T CB -0.266 68.519 68.868 -0.138 0.000 0.878 120 T HN 0.560 nan 8.240 nan 0.000 0.479 121 D N 0.131 120.478 120.400 -0.088 0.000 2.123 121 D HA 0.014 4.662 4.640 0.012 0.000 0.200 121 D C 2.314 178.582 176.300 -0.053 0.000 0.976 121 D CA 0.922 54.883 54.000 -0.065 0.000 0.831 121 D CB 0.100 40.863 40.800 -0.062 0.000 0.974 121 D HN 0.235 nan 8.370 nan 0.000 0.469 122 K N 0.164 120.530 120.400 -0.056 0.000 2.097 122 K HA -0.131 4.196 4.320 0.012 0.000 0.206 122 K C 1.843 178.421 176.600 -0.037 0.000 1.049 122 K CA 1.031 57.292 56.287 -0.043 0.000 0.933 122 K CB -0.017 32.457 32.500 -0.043 0.000 0.717 122 K HN 0.293 nan 8.250 nan 0.000 0.442 123 E N -0.660 119.515 120.200 -0.042 0.000 2.427 123 E HA -0.035 4.323 4.350 0.012 0.000 0.196 123 E C 0.700 177.282 176.600 -0.030 0.000 1.028 123 E CA 0.337 56.718 56.400 -0.032 0.000 0.864 123 E CB 0.215 29.897 29.700 -0.031 0.000 0.813 123 E HN 0.496 nan 8.360 nan 0.000 0.514 124 G N 2.670 111.449 108.800 -0.034 0.000 2.160 124 G HA2 -0.260 3.708 3.960 0.012 0.000 0.251 124 G HA3 -0.260 3.708 3.960 0.012 0.000 0.251 124 G C -0.090 174.790 174.900 -0.032 0.000 1.008 124 G CA 0.420 45.501 45.100 -0.031 0.000 0.724 124 G HN 0.269 nan 8.290 nan 0.000 0.514 125 D N 0.398 120.775 120.400 -0.038 0.000 2.563 125 D HA 0.397 5.045 4.640 0.012 0.000 0.222 125 D C 1.284 177.555 176.300 -0.048 0.000 1.145 125 D CA -0.350 53.627 54.000 -0.038 0.000 1.001 125 D CB -0.178 40.601 40.800 -0.035 0.000 1.049 125 D HN 0.369 nan 8.370 nan 0.000 0.515 126 D N 0.897 121.271 120.400 -0.044 0.000 2.149 126 D HA -0.152 4.495 4.640 0.012 0.000 0.198 126 D C 2.092 178.357 176.300 -0.059 0.000 0.990 126 D CA 0.761 54.731 54.000 -0.049 0.000 0.839 126 D CB 0.465 41.240 40.800 -0.040 0.000 0.948 126 D HN 0.226 nan 8.370 nan 0.000 0.460 127 V N 0.576 120.457 119.914 -0.055 0.000 2.307 127 V HA -0.235 3.893 4.120 0.012 0.000 0.245 127 V C 2.399 178.440 176.094 -0.087 0.000 1.045 127 V CA 1.969 64.231 62.300 -0.064 0.000 1.024 127 V CB -0.746 31.048 31.823 -0.048 0.000 0.651 127 V HN 0.281 nan 8.190 nan 0.000 0.449 128 T N 0.204 114.713 114.554 -0.076 0.000 2.788 128 T HA -0.215 4.142 4.350 0.012 0.000 0.268 128 T C 1.911 176.537 174.700 -0.124 0.000 1.044 128 T CA 1.634 63.681 62.100 -0.088 0.000 1.139 128 T CB -0.505 68.335 68.868 -0.045 0.000 0.867 128 T HN 0.537 nan 8.240 nan 0.000 0.454 129 N N 1.253 119.889 118.700 -0.107 0.000 2.018 129 N HA -0.191 4.557 4.740 0.012 0.000 0.196 129 N C 1.359 176.793 175.510 -0.126 0.000 1.043 129 N CA 1.820 54.803 53.050 -0.112 0.000 0.856 129 N CB -0.237 38.198 38.487 -0.087 0.000 1.042 129 N HN 0.215 nan 8.380 nan 0.000 0.423 130 D N 0.689 121.016 120.400 -0.121 0.000 2.178 130 D HA -0.141 4.507 4.640 0.012 0.000 0.201 130 D C 1.923 178.095 176.300 -0.213 0.000 0.980 130 D CA 0.506 54.428 54.000 -0.130 0.000 0.842 130 D CB -0.269 40.472 40.800 -0.097 0.000 0.948 130 D HN 0.425 nan 8.370 nan 0.000 0.472 131 M N -0.136 119.292 119.600 -0.287 0.000 2.086 131 M HA -0.181 4.307 4.480 0.012 0.000 0.261 131 M C 1.495 177.290 176.300 -0.843 0.000 1.067 131 M CA 1.102 56.074 55.300 -0.546 0.000 1.116 131 M CB 0.062 32.403 32.600 -0.433 0.000 1.348 131 M HN -0.026 nan 8.290 nan 0.000 0.407 132 L N 0.664 121.606 121.223 -0.468 0.000 2.093 132 L HA -0.128 4.220 4.340 0.012 0.000 0.208 132 L C 2.224 179.057 176.870 -0.062 0.000 1.085 132 L CA 1.657 56.324 54.840 -0.288 0.000 0.755 132 L CB -1.074 40.870 42.059 -0.192 0.000 0.904 132 L HN 0.370 nan 8.230 nan 0.000 0.435 133 I N -0.876 119.639 120.570 -0.091 0.000 2.202 133 I HA -0.268 3.909 4.170 0.012 0.000 0.242 133 I C 2.558 178.689 176.117 0.023 0.000 1.091 133 I CA 1.125 62.422 61.300 -0.005 0.000 1.368 133 I CB -0.453 37.527 38.000 -0.033 0.000 1.058 133 I HN 0.186 nan 8.210 nan 0.000 0.410 134 A N 0.751 123.527 122.820 -0.073 0.000 1.933 134 A HA -0.191 4.137 4.320 0.012 0.000 0.218 134 A C 2.236 179.930 177.584 0.185 0.000 1.175 134 A CA 1.494 53.525 52.037 -0.011 0.000 0.628 134 A CB -1.051 17.889 19.000 -0.099 0.000 0.814 134 A HN 0.414 nan 8.150 nan 0.000 0.444 135 F N -0.475 119.556 119.950 0.134 0.000 2.163 135 F HA -0.105 4.422 4.527 0.000 0.000 0.297 135 F C 2.443 178.409 175.800 0.278 0.000 1.094 135 F CA 1.211 59.345 58.000 0.224 0.000 1.290 135 F CB -0.078 39.177 39.000 0.425 0.000 1.017 135 F HN 0.158 nan 8.300 nan 0.000 0.483 136 K N 1.068 121.764 120.400 0.494 0.000 2.147 136 K HA -0.153 4.175 4.320 0.012 0.000 0.205 136 K C 2.215 178.948 176.600 0.221 0.000 1.049 136 K CA 0.964 57.456 56.287 0.341 0.000 0.936 136 K CB -0.217 32.459 32.500 0.294 0.000 0.722 136 K HN 0.190 nan 8.250 nan 0.000 0.446 137 A N 0.527 123.456 122.820 0.181 0.000 1.892 137 A HA -0.218 4.110 4.320 0.012 0.000 0.218 137 A C 2.175 179.828 177.584 0.115 0.000 1.188 137 A CA 2.340 54.447 52.037 0.116 0.000 0.631 137 A CB -0.913 18.136 19.000 0.081 0.000 0.822 137 A HN 0.424 nan 8.150 nan 0.000 0.447 138 S N -0.571 115.217 115.700 0.147 0.000 2.345 138 S HA -0.098 4.379 4.470 0.012 0.000 0.220 138 S C 1.944 176.663 174.600 0.198 0.000 1.031 138 S CA 1.291 59.553 58.200 0.102 0.000 0.996 138 S CB -0.541 62.731 63.200 0.122 0.000 0.882 138 S HN 0.464 nan 8.310 nan 0.000 0.445 139 I N 1.890 122.665 120.570 0.342 0.000 2.151 139 I HA -0.223 3.955 4.170 0.012 0.000 0.243 139 I C 2.191 178.476 176.117 0.280 0.000 1.080 139 I CA 1.665 63.202 61.300 0.394 0.000 1.339 139 I CB -0.511 37.639 38.000 0.250 0.000 1.039 139 I HN 0.311 nan 8.210 nan 0.000 0.409 140 D N 0.706 121.226 120.400 0.200 0.000 2.149 140 D HA -0.212 4.435 4.640 0.012 0.000 0.198 140 D C 2.083 178.512 176.300 0.215 0.000 0.990 140 D CA 1.239 55.343 54.000 0.174 0.000 0.839 140 D CB -0.196 40.678 40.800 0.123 0.000 0.948 140 D HN 0.326 nan 8.370 nan 0.000 0.460 141 K N -0.045 120.459 120.400 0.173 0.000 2.026 141 K HA -0.157 4.171 4.320 0.012 0.000 0.208 141 K C 2.131 178.843 176.600 0.187 0.000 1.048 141 K CA 1.051 57.470 56.287 0.221 0.000 0.929 141 K CB 0.051 32.592 32.500 0.069 0.000 0.713 141 K HN 0.199 nan 8.250 nan 0.000 0.439 142 H N 0.506 119.706 119.070 0.218 0.000 2.353 142 H HA -0.116 4.446 4.556 0.010 0.000 0.300 142 H C 2.271 177.737 175.328 0.230 0.000 1.090 142 H CA 1.620 57.774 56.048 0.177 0.000 1.327 142 H CB -0.255 29.740 29.762 0.389 0.000 1.383 142 H HN 0.232 nan 8.280 nan 0.000 0.508 143 I N -0.086 120.706 120.570 0.370 0.000 2.127 143 I HA -0.309 3.868 4.170 0.012 0.000 0.241 143 I C 2.712 178.994 176.117 0.275 0.000 1.075 143 I CA 1.523 63.000 61.300 0.294 0.000 1.334 143 I CB -0.341 37.790 38.000 0.217 0.000 1.040 143 I HN 0.284 nan 8.210 nan 0.000 0.405 144 W N 1.726 123.084 121.300 0.098 0.000 2.317 144 W HA -0.277 4.389 4.660 0.010 0.000 0.318 144 W C 2.384 178.932 176.519 0.048 0.000 1.227 144 W CA 1.710 59.091 57.345 0.059 0.000 1.269 144 W CB -0.546 28.929 29.460 0.025 0.000 1.155 144 W HN 0.004 nan 8.180 nan 0.000 0.484 145 M N -0.671 118.611 119.600 -0.529 0.000 2.067 145 M HA -0.181 4.306 4.480 0.012 0.000 0.260 145 M C 2.252 178.274 176.300 -0.464 0.000 1.069 145 M CA 2.077 56.866 55.300 -0.851 0.000 1.117 145 M CB -1.141 30.962 32.600 -0.829 0.000 1.334 145 M HN 0.005 nan 8.290 nan 0.000 0.407 146 F N 0.367 120.282 119.950 -0.058 0.000 2.186 146 F HA -0.143 4.390 4.527 0.010 0.000 0.299 146 F C 2.477 178.338 175.800 0.101 0.000 1.090 146 F CA 1.027 59.042 58.000 0.025 0.000 1.307 146 F CB -0.326 38.676 39.000 0.003 0.000 1.019 146 F HN 0.050 nan 8.300 nan 0.000 0.489 147 K N 0.302 120.831 120.400 0.216 0.000 2.097 147 K HA -0.094 4.234 4.320 0.012 0.000 0.205 147 K C 2.353 179.023 176.600 0.117 0.000 1.050 147 K CA 0.983 57.372 56.287 0.170 0.000 0.938 147 K CB -0.424 32.172 32.500 0.160 0.000 0.718 147 K HN 0.220 nan 8.250 nan 0.000 0.442 148 A N 1.324 124.162 122.820 0.030 0.000 1.883 148 A HA -0.213 4.114 4.320 0.012 0.000 0.217 148 A C 1.988 179.587 177.584 0.024 0.000 1.186 148 A CA 1.391 53.418 52.037 -0.017 0.000 0.624 148 A CB -0.819 18.053 19.000 -0.213 0.000 0.822 148 A HN 0.379 nan 8.150 nan 0.000 0.444 149 F N 0.411 120.318 119.950 -0.072 0.000 2.161 149 F HA -0.113 4.422 4.527 0.014 0.000 0.300 149 F C 1.563 177.382 175.800 0.032 0.000 1.089 149 F CA 1.663 59.656 58.000 -0.012 0.000 1.282 149 F CB -0.117 38.907 39.000 0.040 0.000 1.010 149 F HN 0.121 nan 8.300 nan 0.000 0.485 150 L N -0.068 121.228 121.223 0.122 0.000 2.627 150 L HA 0.217 4.564 4.340 0.012 0.000 0.233 150 L C 1.607 178.465 176.870 -0.019 0.000 1.144 150 L CA 0.560 55.423 54.840 0.038 0.000 0.892 150 L CB -0.932 41.221 42.059 0.156 0.000 1.039 150 L HN 0.426 nan 8.230 nan 0.000 0.442 151 G N 0.489 109.269 108.800 -0.034 0.000 2.143 151 G HA2 -0.280 3.687 3.960 0.012 0.000 0.248 151 G HA3 -0.280 3.687 3.960 0.012 0.000 0.248 151 G C 0.177 175.090 174.900 0.021 0.000 0.991 151 G CA 0.131 45.219 45.100 -0.020 0.000 0.689 151 G HN 0.394 nan 8.290 nan 0.000 0.522 152 K N -0.127 120.303 120.400 0.050 0.000 2.267 152 K HA 0.772 5.099 4.320 0.012 0.000 0.246 152 K C 0.554 177.213 176.600 0.098 0.000 0.954 152 K CA -0.256 56.072 56.287 0.068 0.000 0.824 152 K CB 1.875 34.419 32.500 0.073 0.000 1.167 152 K HN 0.454 nan 8.250 nan 0.000 0.431 153 A N 2.259 125.137 122.820 0.098 0.000 2.386 153 A HA 0.241 4.568 4.320 0.012 0.000 0.248 153 A C -1.809 175.861 177.584 0.142 0.000 1.082 153 A CA -1.144 50.968 52.037 0.124 0.000 0.789 153 A CB -0.139 18.915 19.000 0.089 0.000 1.025 153 A HN 0.491 nan 8.150 nan 0.000 0.490 154 P HA -0.144 nan 4.420 nan 0.000 0.216 154 P C 0.749 178.125 177.300 0.127 0.000 1.153 154 P CA 1.313 64.528 63.100 0.191 0.000 0.858 154 P CB 0.043 31.865 31.700 0.204 0.000 0.789 155 L N -1.359 119.920 121.223 0.094 0.000 2.653 155 L HA 0.172 4.519 4.340 0.012 0.000 0.231 155 L C 1.366 178.271 176.870 0.058 0.000 1.153 155 L CA -0.357 54.524 54.840 0.069 0.000 0.933 155 L CB -0.694 41.396 42.059 0.052 0.000 1.175 155 L HN 0.143 nan 8.230 nan 0.000 0.473 156 E N 0.000 120.238 120.200 0.064 0.000 2.725 156 E HA 0.000 4.357 4.350 0.012 0.000 0.291 156 E CA 0.000 56.431 56.400 0.052 0.000 0.976 156 E CB 0.000 29.730 29.700 0.050 0.000 0.812 156 E HN 0.000 nan 8.360 nan 0.000 0.440