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 3hux_1_N DATA FIRST_RESID 1 DATA SEQUENCE MKTYVPKQVE PRWVLIDAEG KTLGRLATKI ATLLRGKHRP DWTPNVAMGD DATA SEQUENCE FVVVVNADKI RVTGKKLEQK IYTRYSGYPG GLKKIPLEKM LATHPERVLE DATA SEQUENCE HAVKGMLPKG PLGRRLFKRL KVYAGPDHPH QAQRPEKLE 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.308 176.300 0.013 0.000 1.140 1 M CA 0.000 55.304 55.300 0.007 0.000 0.988 1 M CB 0.000 32.600 32.600 0.000 0.000 1.302 2 K N 2.551 122.964 120.400 0.021 0.000 2.249 2 K HA 0.818 5.138 4.320 0.000 0.000 0.280 2 K C -0.598 176.024 176.600 0.037 0.000 1.033 2 K CA -0.095 56.213 56.287 0.034 0.000 0.946 2 K CB 1.131 33.652 32.500 0.035 0.000 1.005 2 K HN 0.679 nan 8.250 nan 0.000 0.469 3 T N -0.575 114.012 114.554 0.055 0.000 3.874 3 T HA -0.026 4.324 4.350 0.000 0.000 0.430 3 T C -0.252 174.495 174.700 0.079 0.000 1.090 3 T CA -0.814 61.320 62.100 0.056 0.000 1.046 3 T CB -0.820 68.056 68.868 0.014 0.000 1.313 3 T HN 0.613 nan 8.240 nan 0.000 0.431 4 Y N 4.291 124.587 120.300 -0.007 0.000 2.347 4 Y HA 0.508 5.058 4.550 0.000 0.000 0.294 4 Y C 1.300 177.189 175.900 -0.017 0.000 1.117 4 Y CA 0.621 58.716 58.100 -0.008 0.000 1.184 4 Y CB 0.160 38.621 38.460 0.000 0.000 1.047 4 Y HN 1.065 nan 8.280 nan 0.000 0.546 5 V N 3.991 123.840 119.914 -0.108 0.000 4.254 5 V HA -0.185 3.935 4.120 0.000 0.000 0.486 5 V C -2.426 173.388 176.094 -0.467 0.000 0.683 5 V CA -0.191 61.985 62.300 -0.206 0.000 1.904 5 V CB -0.378 31.333 31.823 -0.187 0.000 2.271 5 V HN 0.483 nan 8.190 nan 0.000 0.503 6 P HA 0.221 nan 4.420 nan 0.000 0.271 6 P C -0.620 176.630 177.300 -0.084 0.000 1.218 6 P CA -0.225 62.859 63.100 -0.027 0.000 0.780 6 P CB 0.707 32.547 31.700 0.233 0.000 0.901 7 K N 2.030 122.398 120.400 -0.054 0.000 2.218 7 K HA 0.115 4.435 4.320 0.000 0.000 0.276 7 K C 0.435 177.041 176.600 0.010 0.000 1.022 7 K CA -0.335 55.930 56.287 -0.036 0.000 0.946 7 K CB 0.270 32.757 32.500 -0.023 0.000 1.000 7 K HN 0.425 nan 8.250 nan 0.000 0.468 8 Q N 1.464 121.267 119.800 0.005 0.000 3.551 8 Q HA -0.114 4.226 4.340 0.000 0.000 0.368 8 Q C -0.273 175.754 176.000 0.044 0.000 1.097 8 Q CA -0.002 55.816 55.803 0.025 0.000 1.274 8 Q CB -0.701 28.050 28.738 0.022 0.000 0.967 8 Q HN 0.227 nan 8.270 nan 0.000 0.437 9 V N 1.602 121.552 119.914 0.060 0.000 2.743 9 V HA 0.118 4.238 4.120 0.000 0.000 0.301 9 V C 0.485 176.626 176.094 0.078 0.000 1.057 9 V CA -0.843 61.499 62.300 0.070 0.000 1.006 9 V CB 1.592 33.463 31.823 0.080 0.000 1.024 9 V HN 0.530 nan 8.190 nan 0.000 0.473 10 E N 4.751 124.997 120.200 0.076 0.000 2.328 10 E HA 0.198 4.548 4.350 0.000 0.000 0.265 10 E C -2.051 174.617 176.600 0.113 0.000 1.057 10 E CA -1.555 54.898 56.400 0.088 0.000 0.916 10 E CB 0.159 29.903 29.700 0.073 0.000 0.993 10 E HN 0.493 nan 8.360 nan 0.000 0.446 11 P HA 0.070 nan 4.420 nan 0.000 0.268 11 P C -0.330 177.084 177.300 0.189 0.000 1.204 11 P CA -0.229 62.985 63.100 0.189 0.000 0.768 11 P CB 0.749 32.638 31.700 0.314 0.000 0.842 12 R N 2.272 122.875 120.500 0.172 0.000 2.531 12 R HA 0.377 4.717 4.340 0.000 0.000 0.273 12 R C -1.040 175.354 176.300 0.158 0.000 1.070 12 R CA -0.252 55.959 56.100 0.184 0.000 1.112 12 R CB 0.475 30.867 30.300 0.153 0.000 1.049 12 R HN 0.425 nan 8.270 nan 0.000 0.508 13 W N 2.733 124.080 121.300 0.078 0.000 2.606 13 W HA 0.534 5.195 4.660 0.000 0.000 0.332 13 W C -1.083 175.465 176.519 0.047 0.000 1.052 13 W CA -0.279 57.107 57.345 0.068 0.000 1.223 13 W CB 2.006 31.461 29.460 -0.008 0.000 1.383 13 W HN 0.181 nan 8.180 nan 0.000 0.524 14 V N 4.479 124.497 119.914 0.173 0.000 2.925 14 V HA 0.471 4.591 4.120 0.000 0.000 0.311 14 V C -1.397 174.735 176.094 0.064 0.000 1.104 14 V CA -1.115 61.242 62.300 0.095 0.000 0.954 14 V CB 1.977 33.817 31.823 0.029 0.000 1.022 14 V HN 0.245 nan 8.190 nan 0.000 0.427 15 L N 5.540 126.779 121.223 0.027 0.000 2.388 15 L HA 0.675 5.015 4.340 0.000 0.000 0.267 15 L C -0.877 175.988 176.870 -0.008 0.000 0.995 15 L CA 0.034 54.859 54.840 -0.024 0.000 0.864 15 L CB 0.942 42.931 42.059 -0.116 0.000 1.216 15 L HN 0.689 nan 8.230 nan 0.000 0.430 16 I N 3.355 123.924 120.570 -0.001 0.000 2.437 16 I HA 0.468 4.638 4.170 0.000 0.000 0.298 16 I C -0.817 175.312 176.117 0.019 0.000 0.984 16 I CA -0.237 61.066 61.300 0.005 0.000 1.214 16 I CB 1.346 39.342 38.000 -0.007 0.000 1.365 16 I HN 0.727 nan 8.210 nan 0.000 0.469 17 D N 4.978 125.392 120.400 0.024 0.000 2.198 17 D HA 0.548 5.188 4.640 0.000 0.000 0.247 17 D C -0.197 176.123 176.300 0.033 0.000 1.010 17 D CA -0.425 53.597 54.000 0.037 0.000 0.880 17 D CB 2.193 43.016 40.800 0.038 0.000 1.209 17 D HN 0.584 nan 8.370 nan 0.000 0.451 18 A N 2.764 125.608 122.820 0.041 0.000 2.538 18 A HA 0.165 4.485 4.320 0.000 0.000 0.269 18 A C 1.420 179.025 177.584 0.035 0.000 1.231 18 A CA 0.208 52.266 52.037 0.035 0.000 0.948 18 A CB -0.179 18.845 19.000 0.040 0.000 1.110 18 A HN 0.603 nan 8.150 nan 0.000 0.529 19 E N 0.859 121.081 120.200 0.036 0.000 2.257 19 E HA -0.243 4.107 4.350 0.000 0.000 0.229 19 E C 1.247 177.863 176.600 0.027 0.000 1.089 19 E CA 2.446 58.865 56.400 0.033 0.000 0.947 19 E CB -0.410 29.308 29.700 0.030 0.000 0.808 19 E HN 0.543 nan 8.360 nan 0.000 0.471 20 G N -0.796 108.017 108.800 0.023 0.000 5.021 20 G HA2 0.152 4.112 3.960 0.000 0.000 0.254 20 G HA3 0.152 4.112 3.960 0.000 0.000 0.254 20 G C -0.640 174.270 174.900 0.017 0.000 0.932 20 G CA -0.382 44.730 45.100 0.019 0.000 0.743 20 G HN 0.085 nan 8.290 nan 0.000 0.441 21 K N 1.069 121.480 120.400 0.019 0.000 2.172 21 K HA 0.475 4.795 4.320 0.000 0.000 0.276 21 K C 0.096 176.706 176.600 0.017 0.000 1.013 21 K CA -0.340 55.956 56.287 0.016 0.000 0.913 21 K CB 0.821 33.330 32.500 0.014 0.000 1.055 21 K HN 0.043 nan 8.250 nan 0.000 0.461 22 T N 4.448 119.010 114.554 0.014 0.000 2.908 22 T HA 0.029 4.379 4.350 0.000 0.000 0.301 22 T C 0.199 174.910 174.700 0.018 0.000 1.019 22 T CA -0.147 61.962 62.100 0.015 0.000 1.152 22 T CB -0.113 68.762 68.868 0.011 0.000 0.966 22 T HN 0.481 nan 8.240 nan 0.000 0.540 23 L N 2.218 123.457 121.223 0.025 0.000 2.397 23 L HA 0.634 4.974 4.340 0.000 0.000 0.271 23 L C 1.068 177.955 176.870 0.028 0.000 1.148 23 L CA 0.455 55.314 54.840 0.032 0.000 0.825 23 L CB 0.244 42.331 42.059 0.047 0.000 1.117 23 L HN 0.776 nan 8.230 nan 0.000 0.456 24 G N 3.154 111.969 108.800 0.025 0.000 3.211 24 G HA2 -0.264 3.696 3.960 0.000 0.000 0.206 24 G HA3 -0.264 3.696 3.960 0.000 0.000 0.206 24 G C 1.087 175.992 174.900 0.007 0.000 1.418 24 G CA 0.188 45.300 45.100 0.020 0.000 0.958 24 G HN 0.684 nan 8.290 nan 0.000 0.567 25 R N 0.363 120.866 120.500 0.006 0.000 2.280 25 R HA 0.253 4.593 4.340 0.000 0.000 0.207 25 R C 2.356 178.653 176.300 -0.004 0.000 1.043 25 R CA 1.365 57.465 56.100 -0.001 0.000 1.006 25 R CB -0.055 30.245 30.300 0.000 0.000 0.885 25 R HN 0.483 nan 8.270 nan 0.000 0.467 26 L N -0.406 120.817 121.223 0.001 0.000 2.388 26 L HA 0.305 4.646 4.340 0.000 0.000 0.209 26 L C 2.081 178.947 176.870 -0.007 0.000 1.061 26 L CA 1.081 55.920 54.840 -0.002 0.000 0.834 26 L CB -0.302 41.761 42.059 0.007 0.000 1.029 26 L HN -0.023 nan 8.230 nan 0.000 0.473 27 A N -0.864 121.958 122.820 0.003 0.000 1.858 27 A HA -0.236 4.084 4.320 0.000 0.000 0.216 27 A C 2.321 179.896 177.584 -0.016 0.000 1.190 27 A CA 2.381 54.420 52.037 0.003 0.000 0.617 27 A CB -1.483 17.529 19.000 0.020 0.000 0.827 27 A HN 0.454 nan 8.150 nan 0.000 0.443 28 T N -0.885 113.659 114.554 -0.017 0.000 2.792 28 T HA -0.191 4.159 4.350 0.000 0.000 0.268 28 T C 1.842 176.512 174.700 -0.050 0.000 1.059 28 T CA 1.986 64.067 62.100 -0.031 0.000 1.136 28 T CB -0.281 68.571 68.868 -0.026 0.000 0.846 28 T HN 0.406 nan 8.240 nan 0.000 0.489 29 K N 0.240 120.611 120.400 -0.049 0.000 2.166 29 K HA 0.253 4.573 4.320 0.000 0.000 0.201 29 K C 2.224 178.770 176.600 -0.090 0.000 1.052 29 K CA 0.500 56.746 56.287 -0.068 0.000 0.969 29 K CB -0.341 32.128 32.500 -0.051 0.000 0.761 29 K HN 0.429 nan 8.250 nan 0.000 0.459 30 I N 1.361 121.889 120.570 -0.070 0.000 2.226 30 I HA -0.250 3.920 4.170 0.000 0.000 0.245 30 I C 2.424 178.479 176.117 -0.103 0.000 1.100 30 I CA 1.200 62.449 61.300 -0.084 0.000 1.374 30 I CB -0.367 37.600 38.000 -0.055 0.000 1.057 30 I HN 0.024 nan 8.210 nan 0.000 0.413 31 A N 0.445 123.217 122.820 -0.079 0.000 1.898 31 A HA -0.167 4.153 4.320 0.000 0.000 0.216 31 A C 2.376 179.893 177.584 -0.112 0.000 1.181 31 A CA 2.213 54.204 52.037 -0.077 0.000 0.620 31 A CB -1.046 17.924 19.000 -0.049 0.000 0.819 31 A HN 0.357 nan 8.150 nan 0.000 0.442 32 T N 0.589 115.066 114.554 -0.129 0.000 2.607 32 T HA -0.189 4.161 4.350 0.000 0.000 0.267 32 T C 1.743 176.304 174.700 -0.233 0.000 1.049 32 T CA 1.805 63.805 62.100 -0.167 0.000 1.162 32 T CB -0.449 68.326 68.868 -0.155 0.000 0.863 32 T HN 0.215 nan 8.240 nan 0.000 0.424 33 L N 0.207 121.249 121.223 -0.302 0.000 2.079 33 L HA -0.051 4.289 4.340 0.000 0.000 0.210 33 L C 2.258 178.948 176.870 -0.299 0.000 1.081 33 L CA 1.164 55.714 54.840 -0.484 0.000 0.752 33 L CB -0.978 40.861 42.059 -0.367 0.000 0.896 33 L HN 0.174 nan 8.230 nan 0.000 0.433 34 L N -0.884 120.219 121.223 -0.199 0.000 1.970 34 L HA -0.149 4.191 4.340 0.000 0.000 0.212 34 L C 1.593 178.417 176.870 -0.076 0.000 1.071 34 L CA 1.454 56.200 54.840 -0.157 0.000 0.751 34 L CB -0.590 41.389 42.059 -0.133 0.000 0.889 34 L HN 0.251 nan 8.230 nan 0.000 0.432 35 R N -0.940 119.544 120.500 -0.026 0.000 2.649 35 R HA 0.398 4.738 4.340 0.000 0.000 0.270 35 R C 0.447 176.849 176.300 0.171 0.000 1.105 35 R CA 0.112 56.286 56.100 0.122 0.000 1.193 35 R CB -0.318 30.047 30.300 0.108 0.000 1.120 35 R HN 0.236 nan 8.270 nan 0.000 0.561 36 G N 1.146 110.210 108.800 0.439 0.000 2.865 36 G HA2 0.078 4.038 3.960 0.000 0.000 0.292 36 G HA3 0.078 4.038 3.960 0.000 0.000 0.292 36 G C 0.236 175.344 174.900 0.346 0.000 0.800 36 G CA -0.178 45.198 45.100 0.460 0.000 1.838 36 G HN 0.389 nan 8.290 nan 0.000 0.535 37 K N 0.445 120.929 120.400 0.141 0.000 2.402 37 K HA 0.109 4.429 4.320 0.000 0.000 0.204 37 K C 1.378 178.010 176.600 0.053 0.000 1.056 37 K CA -0.031 56.169 56.287 -0.144 0.000 1.069 37 K CB 0.368 32.669 32.500 -0.331 0.000 0.888 37 K HN 0.608 nan 8.250 nan 0.000 0.546 38 H N -1.250 117.781 119.070 -0.065 0.000 2.893 38 H HA 0.303 4.859 4.556 0.000 0.000 0.270 38 H C -0.526 174.799 175.328 -0.005 0.000 1.095 38 H CA -0.530 55.492 56.048 -0.043 0.000 1.186 38 H CB -0.184 29.557 29.762 -0.035 0.000 1.562 38 H HN -0.044 nan 8.280 nan 0.000 0.536 39 R N 1.058 121.453 120.500 -0.176 0.000 2.637 39 R HA 0.478 4.818 4.340 0.000 0.000 0.291 39 R C -2.411 173.892 176.300 0.005 0.000 0.963 39 R CA -1.875 54.118 56.100 -0.178 0.000 0.901 39 R CB 1.304 31.475 30.300 -0.214 0.000 1.160 39 R HN -0.195 nan 8.270 nan 0.000 0.457 40 P HA 0.040 nan 4.420 nan 0.000 0.253 40 P C -0.767 176.576 177.300 0.072 0.000 1.281 40 P CA 0.317 63.439 63.100 0.036 0.000 0.792 40 P CB 0.220 31.909 31.700 -0.018 0.000 1.193 41 D N -1.624 118.837 120.400 0.102 0.000 2.354 41 D HA -0.045 4.595 4.640 0.000 0.000 0.209 41 D C 0.660 177.078 176.300 0.196 0.000 1.015 41 D CA -0.285 53.807 54.000 0.153 0.000 0.867 41 D CB -0.444 40.449 40.800 0.155 0.000 0.933 41 D HN 0.257 nan 8.370 nan 0.000 0.520 42 W N 2.953 124.278 121.300 0.042 0.000 2.560 42 W HA -0.167 4.493 4.660 0.000 0.000 0.338 42 W C -1.122 175.427 176.519 0.049 0.000 0.931 42 W CA 0.847 58.217 57.345 0.043 0.000 1.018 42 W CB 0.097 29.577 29.460 0.034 0.000 1.056 42 W HN -0.111 nan 8.180 nan 0.000 0.560 43 T N 8.775 122.921 114.554 -0.680 0.000 2.881 43 T HA 0.190 4.540 4.350 0.000 0.000 0.291 43 T C -1.287 172.709 174.700 -1.174 0.000 0.990 43 T CA -1.034 60.651 62.100 -0.692 0.000 0.976 43 T CB 2.158 70.836 68.868 -0.317 0.000 0.970 43 T HN 0.298 nan 8.240 nan 0.000 0.438 44 P HA -0.036 nan 4.420 nan 0.000 0.222 44 P C 0.816 177.858 177.300 -0.431 0.000 1.153 44 P CA 0.780 63.276 63.100 -1.008 0.000 0.798 44 P CB 0.233 31.651 31.700 -0.470 0.000 0.796 45 N N -0.338 118.175 118.700 -0.312 0.000 2.322 45 N HA 0.004 4.744 4.740 0.000 0.000 0.194 45 N C 1.160 176.582 175.510 -0.146 0.000 1.126 45 N CA -0.070 52.877 53.050 -0.171 0.000 0.845 45 N CB -0.477 37.932 38.487 -0.130 0.000 0.976 45 N HN 0.056 nan 8.380 nan 0.000 0.475 46 V N -0.473 119.328 119.914 -0.188 0.000 3.219 46 V HA 0.494 4.614 4.120 0.000 0.000 0.240 46 V C 0.053 176.103 176.094 -0.072 0.000 1.222 46 V CA 0.696 62.927 62.300 -0.117 0.000 1.181 46 V CB -0.480 31.273 31.823 -0.116 0.000 0.941 46 V HN 0.444 nan 8.190 nan 0.000 0.471 47 A N 0.852 123.626 122.820 -0.077 0.000 1.940 47 A HA -0.184 4.136 4.320 0.000 0.000 0.245 47 A C 0.106 177.709 177.584 0.032 0.000 1.356 47 A CA 1.092 53.135 52.037 0.010 0.000 0.699 47 A CB -1.905 17.093 19.000 -0.004 0.000 1.180 47 A HN 0.623 nan 8.150 nan 0.000 0.272 48 M N 1.803 121.454 119.600 0.084 0.000 2.560 48 M HA 0.364 4.844 4.480 0.000 0.000 0.297 48 M C 1.331 177.709 176.300 0.130 0.000 1.201 48 M CA 0.575 55.935 55.300 0.101 0.000 0.973 48 M CB 0.337 33.004 32.600 0.112 0.000 1.401 48 M HN 1.066 nan 8.290 nan 0.000 0.497 49 G N 0.598 109.455 108.800 0.094 0.000 2.680 49 G HA2 0.172 4.132 3.960 0.000 0.000 0.274 49 G HA3 0.172 4.132 3.960 0.000 0.000 0.274 49 G C -0.721 174.193 174.900 0.022 0.000 1.292 49 G CA -0.199 44.936 45.100 0.058 0.000 1.007 49 G HN 0.299 nan 8.290 nan 0.000 0.578 50 D N -1.606 118.767 120.400 -0.044 0.000 2.326 50 D HA 0.482 5.122 4.640 0.000 0.000 0.248 50 D C -0.702 175.436 176.300 -0.269 0.000 1.001 50 D CA -0.273 53.700 54.000 -0.044 0.000 0.961 50 D CB 1.171 41.976 40.800 0.008 0.000 1.183 50 D HN 0.099 nan 8.370 nan 0.000 0.502 51 F N 0.784 120.388 119.950 -0.576 0.000 2.390 51 F HA 0.298 4.825 4.527 0.000 0.000 0.361 51 F C 0.077 175.481 175.800 -0.659 0.000 1.124 51 F CA -0.625 56.839 58.000 -0.893 0.000 1.149 51 F CB 0.771 38.541 39.000 -2.050 0.000 1.160 51 F HN -0.103 nan 8.300 nan 0.000 0.501 52 V N 5.192 124.904 119.914 -0.337 0.000 2.407 52 V HA 0.322 4.442 4.120 0.000 0.000 0.278 52 V C -0.211 175.810 176.094 -0.121 0.000 1.037 52 V CA -0.679 61.509 62.300 -0.187 0.000 0.900 52 V CB 1.646 33.367 31.823 -0.170 0.000 0.983 52 V HN 0.376 nan 8.190 nan 0.000 0.459 53 V N 6.478 126.383 119.914 -0.016 0.000 2.284 53 V HA 0.278 4.398 4.120 0.000 0.000 0.274 53 V C 0.013 176.153 176.094 0.077 0.000 1.023 53 V CA -0.420 61.931 62.300 0.085 0.000 0.808 53 V CB 1.556 33.462 31.823 0.138 0.000 1.035 53 V HN 0.631 nan 8.190 nan 0.000 0.445 54 V N 5.765 125.723 119.914 0.073 0.000 2.530 54 V HA 0.424 4.544 4.120 0.000 0.000 0.282 54 V C 0.251 176.437 176.094 0.153 0.000 1.048 54 V CA 0.051 62.393 62.300 0.070 0.000 0.997 54 V CB 1.708 33.552 31.823 0.034 0.000 0.987 54 V HN 0.523 nan 8.190 nan 0.000 0.477 55 V N 4.604 124.601 119.914 0.138 0.000 3.158 55 V HA 0.516 4.637 4.120 0.000 0.000 0.315 55 V C 0.637 176.814 176.094 0.138 0.000 1.148 55 V CA -0.591 61.824 62.300 0.192 0.000 1.042 55 V CB 1.830 33.757 31.823 0.173 0.000 1.101 55 V HN 1.073 nan 8.190 nan 0.000 0.448 56 N N 0.913 119.700 118.700 0.145 0.000 2.705 56 N HA -0.194 4.546 4.740 0.000 0.000 0.255 56 N C 0.408 175.972 175.510 0.089 0.000 1.008 56 N CA 0.290 53.402 53.050 0.104 0.000 0.742 56 N CB -0.343 38.192 38.487 0.080 0.000 0.906 56 N HN 0.998 nan 8.380 nan 0.000 0.541 57 A N 1.333 124.213 122.820 0.100 0.000 2.394 57 A HA 0.119 4.439 4.320 0.000 0.000 0.256 57 A C 0.835 178.459 177.584 0.066 0.000 1.700 57 A CA 1.061 53.145 52.037 0.079 0.000 0.887 57 A CB -0.184 18.864 19.000 0.080 0.000 1.487 57 A HN 0.783 nan 8.150 nan 0.000 0.641 58 D N -1.867 118.569 120.400 0.061 0.000 4.093 58 D HA -0.303 4.337 4.640 0.000 0.000 0.284 58 D C -0.168 176.156 176.300 0.041 0.000 2.268 58 D CA 1.353 55.381 54.000 0.047 0.000 1.057 58 D CB -0.825 40.001 40.800 0.044 0.000 1.026 58 D HN 0.804 nan 8.370 nan 0.000 1.196 59 K N -1.204 119.215 120.400 0.031 0.000 2.905 59 K HA -0.229 4.091 4.320 0.000 0.000 0.256 59 K C 0.045 176.662 176.600 0.028 0.000 1.008 59 K CA 1.250 57.554 56.287 0.028 0.000 0.752 59 K CB -1.711 30.808 32.500 0.031 0.000 1.216 59 K HN 0.364 nan 8.250 nan 0.000 0.479 60 I N 1.209 121.797 120.570 0.030 0.000 2.385 60 I HA 0.220 4.390 4.170 0.000 0.000 0.294 60 I C 0.997 177.127 176.117 0.022 0.000 0.988 60 I CA -0.819 60.499 61.300 0.030 0.000 1.265 60 I CB 1.041 39.064 38.000 0.038 0.000 1.388 60 I HN -0.013 nan 8.210 nan 0.000 0.480 61 R N 3.566 124.078 120.500 0.019 0.000 2.553 61 R HA 0.701 5.041 4.340 0.000 0.000 0.263 61 R C -0.787 175.522 176.300 0.014 0.000 1.066 61 R CA -0.807 55.301 56.100 0.014 0.000 1.135 61 R CB 2.088 32.395 30.300 0.012 0.000 1.148 61 R HN 0.478 nan 8.270 nan 0.000 0.558 62 V N 1.479 121.399 119.914 0.010 0.000 3.055 62 V HA 0.012 4.132 4.120 0.000 0.000 0.249 62 V C -0.099 175.997 176.094 0.004 0.000 1.006 62 V CA -0.368 61.938 62.300 0.009 0.000 0.960 62 V CB 1.163 32.993 31.823 0.012 0.000 1.030 62 V HN 1.032 nan 8.190 nan 0.000 0.508 63 T N 3.102 117.659 114.554 0.004 0.000 2.689 63 T HA 0.414 4.764 4.350 0.000 0.000 0.362 63 T C 1.248 175.947 174.700 -0.001 0.000 1.078 63 T CA 1.194 63.295 62.100 0.002 0.000 1.103 63 T CB 0.172 69.042 68.868 0.003 0.000 1.022 63 T HN 2.615 nan 8.240 nan 0.000 0.545 64 G N 1.151 109.950 108.800 -0.002 0.000 2.633 64 G HA2 -0.282 3.678 3.960 0.000 0.000 0.263 64 G HA3 -0.282 3.678 3.960 0.000 0.000 0.263 64 G C 0.026 174.921 174.900 -0.008 0.000 1.310 64 G CA 0.394 45.491 45.100 -0.005 0.000 0.914 64 G HN 0.982 nan 8.290 nan 0.000 0.569 65 K N 0.279 120.672 120.400 -0.010 0.000 2.745 65 K HA 0.236 4.556 4.320 0.000 0.000 0.223 65 K C 1.855 178.442 176.600 -0.022 0.000 1.057 65 K CA 0.239 56.517 56.287 -0.016 0.000 1.217 65 K CB 0.215 32.706 32.500 -0.015 0.000 0.993 65 K HN 0.450 nan 8.250 nan 0.000 0.478 66 K N 0.232 120.619 120.400 -0.021 0.000 2.360 66 K HA -0.066 4.254 4.320 0.000 0.000 0.201 66 K C 0.096 176.664 176.600 -0.053 0.000 1.046 66 K CA 0.731 57.000 56.287 -0.030 0.000 0.945 66 K CB -0.040 32.450 32.500 -0.017 0.000 0.750 66 K HN 0.163 nan 8.250 nan 0.000 0.464 67 L N 1.579 122.774 121.223 -0.046 0.000 2.437 67 L HA 0.049 4.389 4.340 0.000 0.000 0.243 67 L C 0.689 177.523 176.870 -0.060 0.000 1.346 67 L CA 0.351 55.156 54.840 -0.058 0.000 1.233 67 L CB -0.084 41.950 42.059 -0.040 0.000 1.436 67 L HN 0.146 nan 8.230 nan 0.000 0.416 68 E N -0.813 119.343 120.200 -0.074 0.000 1.416 68 E HA -0.139 4.211 4.350 0.000 0.000 0.227 68 E C 1.196 177.760 176.600 -0.062 0.000 1.060 68 E CA 0.341 56.703 56.400 -0.063 0.000 1.299 68 E CB -0.323 29.352 29.700 -0.042 0.000 4.485 68 E HN 0.550 nan 8.360 nan 0.000 0.757 69 Q N 0.937 120.707 119.800 -0.049 0.000 2.269 69 Q HA 0.017 4.357 4.340 0.000 0.000 0.201 69 Q C 0.832 176.806 176.000 -0.044 0.000 0.946 69 Q CA 0.735 56.516 55.803 -0.038 0.000 0.877 69 Q CB 0.117 28.840 28.738 -0.024 0.000 0.963 69 Q HN -0.182 nan 8.270 nan 0.000 0.472 70 K N 1.865 122.225 120.400 -0.067 0.000 2.338 70 K HA 0.172 4.492 4.320 0.000 0.000 0.290 70 K C -1.023 175.483 176.600 -0.157 0.000 1.069 70 K CA 0.249 56.492 56.287 -0.074 0.000 0.941 70 K CB 0.082 32.534 32.500 -0.080 0.000 1.023 70 K HN -0.029 nan 8.250 nan 0.000 0.477 71 I N 5.725 126.256 120.570 -0.064 0.000 2.474 71 I HA 0.262 4.432 4.170 0.000 0.000 0.294 71 I C -0.277 175.935 176.117 0.159 0.000 1.005 71 I CA -1.084 60.182 61.300 -0.057 0.000 1.113 71 I CB 1.257 39.252 38.000 -0.008 0.000 1.289 71 I HN 0.599 nan 8.210 nan 0.000 0.436 72 Y N 3.170 123.446 120.300 -0.040 0.000 2.374 72 Y HA 0.430 4.981 4.550 0.000 0.000 0.322 72 Y C 0.235 176.137 175.900 0.002 0.000 1.275 72 Y CA -0.852 57.221 58.100 -0.045 0.000 1.307 72 Y CB 2.058 40.479 38.460 -0.065 0.000 1.282 72 Y HN 0.374 nan 8.280 nan 0.000 0.509 73 T N 2.705 117.367 114.554 0.179 0.000 3.031 73 T HA 0.348 4.698 4.350 0.000 0.000 0.305 73 T C -0.577 174.195 174.700 0.121 0.000 0.985 73 T CA -0.895 61.282 62.100 0.129 0.000 1.008 73 T CB 0.693 69.621 68.868 0.100 0.000 1.005 73 T HN 0.459 nan 8.240 nan 0.000 0.444 74 R N 2.525 123.097 120.500 0.121 0.000 2.335 74 R HA 0.211 4.551 4.340 0.000 0.000 0.302 74 R C -1.117 175.264 176.300 0.136 0.000 1.147 74 R CA -0.800 55.365 56.100 0.108 0.000 1.111 74 R CB 0.838 31.181 30.300 0.072 0.000 1.122 74 R HN 0.609 nan 8.270 nan 0.000 0.557 75 Y N 2.899 123.220 120.300 0.036 0.000 2.587 75 Y HA -0.007 4.543 4.550 0.000 0.000 0.344 75 Y C 0.166 176.097 175.900 0.052 0.000 1.061 75 Y CA -0.735 57.390 58.100 0.041 0.000 1.370 75 Y CB 0.529 39.008 38.460 0.032 0.000 1.163 75 Y HN 0.382 nan 8.280 nan 0.000 0.527 76 S N 4.996 120.483 115.700 -0.355 0.000 2.464 76 S HA 0.370 4.840 4.470 0.000 0.000 0.313 76 S C 1.424 175.720 174.600 -0.507 0.000 1.078 76 S CA -0.358 57.647 58.200 -0.326 0.000 1.096 76 S CB 0.440 63.570 63.200 -0.117 0.000 1.032 76 S HN 1.196 nan 8.310 nan 0.000 0.498 77 G N 2.967 111.317 108.800 -0.750 0.000 3.278 77 G HA2 -0.374 3.586 3.960 0.000 0.000 0.339 77 G HA3 -0.374 3.586 3.960 0.000 0.000 0.339 77 G C 0.256 174.996 174.900 -0.267 0.000 1.849 77 G CA 1.547 46.309 45.100 -0.564 0.000 2.013 77 G HN 0.778 nan 8.290 nan 0.000 0.883 78 Y N 1.989 122.171 120.300 -0.197 0.000 2.683 78 Y HA 0.368 4.918 4.550 0.000 0.000 0.340 78 Y C -1.534 174.402 175.900 0.060 0.000 1.245 78 Y CA -2.020 56.056 58.100 -0.040 0.000 1.485 78 Y CB -0.452 37.983 38.460 -0.040 0.000 1.328 78 Y HN 0.045 nan 8.280 nan 0.000 0.603 79 P HA 0.001 nan 4.420 nan 0.000 0.260 79 P C 0.733 178.138 177.300 0.174 0.000 1.172 79 P CA 2.016 65.226 63.100 0.182 0.000 0.760 79 P CB 0.201 31.973 31.700 0.119 0.000 0.773 80 G N 2.968 111.873 108.800 0.174 0.000 2.184 80 G HA2 -0.247 3.713 3.960 0.000 0.000 0.264 80 G HA3 -0.247 3.713 3.960 0.000 0.000 0.264 80 G C 0.826 175.822 174.900 0.160 0.000 0.975 80 G CA -0.006 45.175 45.100 0.134 0.000 0.642 80 G HN 0.854 nan 8.290 nan 0.000 0.536 81 G N -0.125 108.811 108.800 0.227 0.000 3.180 81 G HA2 0.444 4.404 3.960 0.000 0.000 0.252 81 G HA3 0.444 4.404 3.960 0.000 0.000 0.252 81 G C 0.004 175.065 174.900 0.269 0.000 0.871 81 G CA 0.219 45.427 45.100 0.179 0.000 1.979 81 G HN 0.960 nan 8.290 nan 0.000 0.624 82 L N 1.167 122.517 121.223 0.211 0.000 2.356 82 L HA 0.413 4.753 4.340 0.000 0.000 0.264 82 L C -0.161 176.779 176.870 0.115 0.000 1.029 82 L CA -0.812 54.144 54.840 0.193 0.000 0.897 82 L CB 0.719 42.859 42.059 0.136 0.000 1.256 82 L HN -0.046 nan 8.230 nan 0.000 0.444 83 K N 4.201 124.664 120.400 0.104 0.000 2.298 83 K HA 0.293 4.613 4.320 0.000 0.000 0.280 83 K C -0.554 176.094 176.600 0.080 0.000 1.032 83 K CA -0.197 56.136 56.287 0.076 0.000 0.958 83 K CB 1.126 33.666 32.500 0.067 0.000 0.978 83 K HN 0.437 nan 8.250 nan 0.000 0.472 84 K N 3.826 124.263 120.400 0.062 0.000 2.527 84 K HA 0.366 4.686 4.320 0.000 0.000 0.240 84 K C -0.347 176.275 176.600 0.037 0.000 0.989 84 K CA -0.320 56.000 56.287 0.056 0.000 0.985 84 K CB 0.697 33.221 32.500 0.040 0.000 1.221 84 K HN 0.446 nan 8.250 nan 0.000 0.458 85 I N 4.418 125.016 120.570 0.047 0.000 2.428 85 I HA 0.354 4.524 4.170 0.000 0.000 0.296 85 I C -2.052 174.006 176.117 -0.099 0.000 0.985 85 I CA -2.359 58.941 61.300 0.000 0.000 1.260 85 I CB 1.391 39.415 38.000 0.040 0.000 1.389 85 I HN 0.302 nan 8.210 nan 0.000 0.484 86 P HA 0.167 nan 4.420 nan 0.000 0.287 86 P C 0.736 177.842 177.300 -0.323 0.000 1.270 86 P CA -0.598 62.379 63.100 -0.205 0.000 0.844 86 P CB 2.044 33.673 31.700 -0.118 0.000 1.068 87 L N 1.646 122.620 121.223 -0.414 0.000 1.997 87 L HA -0.265 4.075 4.340 0.000 0.000 0.216 87 L C 2.341 179.082 176.870 -0.215 0.000 1.074 87 L CA 2.041 56.630 54.840 -0.418 0.000 0.763 87 L CB -0.502 41.390 42.059 -0.277 0.000 0.890 87 L HN 0.477 nan 8.230 nan 0.000 0.434 88 E N -0.388 119.725 120.200 -0.145 0.000 2.082 88 E HA -0.322 4.028 4.350 0.000 0.000 0.215 88 E C 2.152 178.703 176.600 -0.082 0.000 1.048 88 E CA 1.773 58.120 56.400 -0.090 0.000 0.869 88 E CB -0.181 29.477 29.700 -0.070 0.000 0.773 88 E HN 0.374 nan 8.360 nan 0.000 0.466 89 K N 0.177 120.524 120.400 -0.088 0.000 2.020 89 K HA -0.156 4.164 4.320 0.000 0.000 0.212 89 K C 2.077 178.644 176.600 -0.055 0.000 1.050 89 K CA 1.172 57.420 56.287 -0.065 0.000 0.929 89 K CB -0.385 32.082 32.500 -0.055 0.000 0.714 89 K HN 0.202 nan 8.250 nan 0.000 0.443 90 M N 0.627 120.188 119.600 -0.064 0.000 2.202 90 M HA -0.126 4.354 4.480 0.000 0.000 0.262 90 M C 2.193 178.499 176.300 0.009 0.000 1.063 90 M CA 1.223 56.529 55.300 0.010 0.000 1.097 90 M CB -0.713 31.906 32.600 0.032 0.000 1.382 90 M HN 0.115 nan 8.290 nan 0.000 0.413 91 L N -0.837 120.373 121.223 -0.021 0.000 2.141 91 L HA -0.090 4.250 4.340 0.000 0.000 0.209 91 L C 1.684 178.539 176.870 -0.025 0.000 1.094 91 L CA 0.721 55.556 54.840 -0.008 0.000 0.763 91 L CB -0.616 41.434 42.059 -0.014 0.000 0.908 91 L HN 0.181 nan 8.230 nan 0.000 0.437 92 A N -0.453 122.339 122.820 -0.046 0.000 2.648 92 A HA 0.294 4.614 4.320 0.000 0.000 0.269 92 A C 0.339 177.856 177.584 -0.111 0.000 1.392 92 A CA 0.443 52.445 52.037 -0.059 0.000 1.019 92 A CB -0.341 18.629 19.000 -0.050 0.000 1.009 92 A HN 0.300 nan 8.150 nan 0.000 0.565 93 T N -0.342 114.120 114.554 -0.153 0.000 3.633 93 T HA 0.219 4.569 4.350 0.000 0.000 0.441 93 T C -0.649 173.818 174.700 -0.388 0.000 1.224 93 T CA -0.369 61.497 62.100 -0.390 0.000 1.054 93 T CB -0.565 68.001 68.868 -0.504 0.000 1.388 93 T HN 0.900 nan 8.240 nan 0.000 0.430 94 H N 2.880 121.979 119.070 0.049 0.000 2.604 94 H HA -0.095 4.461 4.556 0.000 0.000 0.321 94 H C -2.113 173.256 175.328 0.069 0.000 1.132 94 H CA 0.929 57.013 56.048 0.060 0.000 1.129 94 H CB -1.435 28.368 29.762 0.069 0.000 1.526 94 H HN 0.594 nan 8.280 nan 0.000 0.415 95 P HA -0.114 nan 4.420 nan 0.000 0.237 95 P C 1.328 178.693 177.300 0.108 0.000 1.178 95 P CA 1.296 64.450 63.100 0.090 0.000 0.766 95 P CB 0.424 32.154 31.700 0.050 0.000 0.876 96 E N 0.570 120.838 120.200 0.115 0.000 2.447 96 E HA -0.104 4.246 4.350 0.000 0.000 0.195 96 E C 1.907 178.573 176.600 0.111 0.000 1.028 96 E CA 0.225 56.678 56.400 0.089 0.000 0.876 96 E CB -0.801 28.926 29.700 0.044 0.000 0.885 96 E HN 0.209 nan 8.360 nan 0.000 0.500 97 R N 1.083 121.677 120.500 0.157 0.000 2.316 97 R HA 0.035 4.375 4.340 0.000 0.000 0.202 97 R C 1.467 177.893 176.300 0.211 0.000 1.029 97 R CA 0.474 56.679 56.100 0.175 0.000 1.018 97 R CB 0.130 30.546 30.300 0.193 0.000 0.888 97 R HN 0.041 nan 8.270 nan 0.000 0.471 98 V N 0.803 120.840 119.914 0.205 0.000 2.300 98 V HA -0.183 3.937 4.120 0.000 0.000 0.241 98 V C 2.229 178.426 176.094 0.171 0.000 1.034 98 V CA 1.164 63.599 62.300 0.226 0.000 1.021 98 V CB -0.412 31.534 31.823 0.204 0.000 0.662 98 V HN 0.361 nan 8.190 nan 0.000 0.458 99 L N 0.491 121.792 121.223 0.130 0.000 2.027 99 L HA -0.158 4.182 4.340 0.000 0.000 0.206 99 L C 2.417 179.358 176.870 0.119 0.000 1.074 99 L CA 2.237 57.139 54.840 0.103 0.000 0.745 99 L CB -0.838 41.264 42.059 0.072 0.000 0.898 99 L HN 0.501 nan 8.230 nan 0.000 0.433 100 E N -1.305 118.972 120.200 0.127 0.000 2.267 100 E HA -0.292 4.058 4.350 0.000 0.000 0.197 100 E C 2.034 178.772 176.600 0.230 0.000 0.998 100 E CA 0.896 57.399 56.400 0.172 0.000 0.830 100 E CB -0.013 29.781 29.700 0.157 0.000 0.751 100 E HN 0.567 nan 8.360 nan 0.000 0.491 101 H N -0.206 118.894 119.070 0.050 0.000 2.306 101 H HA 0.085 4.641 4.556 0.000 0.000 0.307 101 H C 1.891 177.177 175.328 -0.069 0.000 1.061 101 H CA 1.569 57.580 56.048 -0.061 0.000 1.359 101 H CB -0.249 29.408 29.762 -0.175 0.000 1.407 101 H HN 0.191 nan 8.280 nan 0.000 0.517 102 A N 0.927 123.900 122.820 0.255 0.000 1.958 102 A HA -0.159 4.161 4.320 0.000 0.000 0.221 102 A C 2.868 180.499 177.584 0.078 0.000 1.178 102 A CA 2.092 54.226 52.037 0.162 0.000 0.642 102 A CB -1.045 18.017 19.000 0.103 0.000 0.816 102 A HN 0.304 nan 8.150 nan 0.000 0.453 103 V N 0.618 120.580 119.914 0.079 0.000 2.237 103 V HA -0.277 3.843 4.120 0.000 0.000 0.245 103 V C 2.531 178.650 176.094 0.042 0.000 1.046 103 V CA 2.262 64.600 62.300 0.064 0.000 1.007 103 V CB -0.707 31.171 31.823 0.092 0.000 0.638 103 V HN 0.732 nan 8.190 nan 0.000 0.445 104 K N 0.741 121.155 120.400 0.024 0.000 2.362 104 K HA -0.173 4.147 4.320 0.000 0.000 0.202 104 K C 1.642 178.124 176.600 -0.198 0.000 1.045 104 K CA 1.582 57.765 56.287 -0.173 0.000 0.936 104 K CB -0.394 31.716 32.500 -0.649 0.000 0.747 104 K HN 0.553 nan 8.250 nan 0.000 0.467 105 G N 0.188 108.907 108.800 -0.135 0.000 3.141 105 G HA2 0.085 4.045 3.960 0.000 0.000 0.218 105 G HA3 0.085 4.045 3.960 0.000 0.000 0.218 105 G C 0.734 175.606 174.900 -0.047 0.000 1.170 105 G CA -0.308 44.733 45.100 -0.098 0.000 0.769 105 G HN 0.234 nan 8.290 nan 0.000 0.546 106 M N 0.654 120.233 119.600 -0.035 0.000 2.705 106 M HA 0.431 4.911 4.480 0.000 0.000 0.387 106 M C -0.649 175.638 176.300 -0.021 0.000 1.204 106 M CA 0.138 55.425 55.300 -0.023 0.000 0.905 106 M CB 1.024 33.615 32.600 -0.015 0.000 1.394 106 M HN -0.092 nan 8.290 nan 0.000 0.515 107 L N 0.230 121.438 121.223 -0.025 0.000 2.341 107 L HA 0.657 4.997 4.340 0.000 0.000 0.267 107 L C -2.255 174.607 176.870 -0.013 0.000 1.009 107 L CA -1.981 52.853 54.840 -0.009 0.000 0.819 107 L CB 1.944 44.009 42.059 0.010 0.000 1.323 107 L HN -0.099 nan 8.230 nan 0.000 0.425 108 P HA 0.068 nan 4.420 nan 0.000 0.269 108 P C -0.411 176.884 177.300 -0.008 0.000 1.217 108 P CA -0.099 63.007 63.100 0.011 0.000 0.783 108 P CB 0.677 32.403 31.700 0.042 0.000 0.898 109 K N 0.340 120.732 120.400 -0.014 0.000 2.393 109 K HA 0.175 4.495 4.320 0.000 0.000 0.193 109 K C 1.306 177.893 176.600 -0.021 0.000 1.026 109 K CA 0.042 56.312 56.287 -0.028 0.000 1.064 109 K CB -0.083 32.397 32.500 -0.033 0.000 0.833 109 K HN 0.572 nan 8.250 nan 0.000 0.521 110 G N 1.169 109.964 108.800 -0.009 0.000 2.525 110 G HA2 0.023 3.983 3.960 0.000 0.000 0.276 110 G HA3 0.023 3.983 3.960 0.000 0.000 0.276 110 G C -1.773 173.122 174.900 -0.008 0.000 1.388 110 G CA -0.901 44.194 45.100 -0.008 0.000 1.050 110 G HN -0.108 nan 8.290 nan 0.000 0.520 111 P HA -0.027 nan 4.420 nan 0.000 0.225 111 P C 1.742 179.042 177.300 0.000 0.000 1.148 111 P CA 0.201 63.299 63.100 -0.004 0.000 0.779 111 P CB 0.174 31.871 31.700 -0.004 0.000 0.780 112 L N -0.708 120.515 121.223 0.000 0.000 2.145 112 L HA 0.199 4.539 4.340 0.000 0.000 0.201 112 L C 2.294 179.171 176.870 0.011 0.000 1.075 112 L CA 1.816 56.657 54.840 0.003 0.000 0.773 112 L CB -1.654 40.407 42.059 0.003 0.000 0.936 112 L HN -0.064 nan 8.230 nan 0.000 0.451 113 G N -0.861 107.948 108.800 0.015 0.000 2.479 113 G HA2 -0.241 3.719 3.960 0.000 0.000 0.220 113 G HA3 -0.241 3.719 3.960 0.000 0.000 0.220 113 G C 1.706 176.624 174.900 0.031 0.000 1.115 113 G CA 0.635 45.747 45.100 0.020 0.000 0.757 113 G HN 0.358 nan 8.290 nan 0.000 0.560 114 R N -0.635 119.878 120.500 0.021 0.000 2.161 114 R HA 0.186 4.526 4.340 0.000 0.000 0.213 114 R C 2.638 178.987 176.300 0.082 0.000 1.055 114 R CA 0.353 56.478 56.100 0.042 0.000 0.996 114 R CB -0.077 30.229 30.300 0.010 0.000 0.901 114 R HN 0.219 nan 8.270 nan 0.000 0.456 115 R N 0.439 120.959 120.500 0.033 0.000 2.080 115 R HA 0.077 4.417 4.340 0.000 0.000 0.222 115 R C 2.209 178.476 176.300 -0.055 0.000 1.107 115 R CA 0.756 56.856 56.100 -0.000 0.000 0.980 115 R CB -0.144 30.148 30.300 -0.013 0.000 0.879 115 R HN 0.119 nan 8.270 nan 0.000 0.439 116 L N -0.131 121.064 121.223 -0.046 0.000 2.079 116 L HA -0.228 4.112 4.340 0.000 0.000 0.210 116 L C 2.267 179.068 176.870 -0.115 0.000 1.081 116 L CA 1.289 56.065 54.840 -0.106 0.000 0.752 116 L CB -0.463 41.571 42.059 -0.043 0.000 0.896 116 L HN 0.168 nan 8.230 nan 0.000 0.433 117 F N 1.212 121.082 119.950 -0.133 0.000 2.134 117 F HA -0.210 4.317 4.527 0.000 0.000 0.299 117 F C 2.358 178.078 175.800 -0.132 0.000 1.097 117 F CA 1.556 59.480 58.000 -0.127 0.000 1.264 117 F CB -0.214 38.725 39.000 -0.103 0.000 1.001 117 F HN -0.124 nan 8.300 nan 0.000 0.479 118 K N -0.179 120.125 120.400 -0.160 0.000 2.442 118 K HA -0.123 4.197 4.320 0.000 0.000 0.198 118 K C 1.925 178.341 176.600 -0.306 0.000 1.044 118 K CA 0.595 56.757 56.287 -0.208 0.000 0.948 118 K CB -0.114 32.364 32.500 -0.037 0.000 0.762 118 K HN 0.202 nan 8.250 nan 0.000 0.472 119 R N 0.612 120.851 120.500 -0.436 0.000 2.153 119 R HA 0.057 4.397 4.340 0.000 0.000 0.218 119 R C 0.974 176.921 176.300 -0.588 0.000 1.072 119 R CA 0.300 55.976 56.100 -0.707 0.000 0.990 119 R CB -0.274 29.493 30.300 -0.888 0.000 0.889 119 R HN 0.185 nan 8.270 nan 0.000 0.452 120 L N 2.085 123.003 121.223 -0.509 0.000 2.305 120 L HA 0.315 4.655 4.340 0.000 0.000 0.281 120 L C -1.089 175.574 176.870 -0.345 0.000 1.085 120 L CA -0.141 54.456 54.840 -0.406 0.000 0.813 120 L CB 0.999 42.828 42.059 -0.383 0.000 1.157 120 L HN -0.174 nan 8.230 nan 0.000 0.436 121 K N 4.223 124.513 120.400 -0.184 0.000 2.425 121 K HA 0.508 4.828 4.320 0.000 0.000 0.259 121 K C -0.888 175.641 176.600 -0.119 0.000 0.978 121 K CA -0.313 55.916 56.287 -0.096 0.000 0.883 121 K CB 1.894 34.512 32.500 0.196 0.000 1.110 121 K HN 0.461 nan 8.250 nan 0.000 0.436 122 V N 4.249 123.977 119.914 -0.311 0.000 2.532 122 V HA 0.536 4.656 4.120 0.000 0.000 0.295 122 V C -0.623 175.152 176.094 -0.532 0.000 1.041 122 V CA -0.706 61.454 62.300 -0.233 0.000 0.926 122 V CB 0.693 32.439 31.823 -0.128 0.000 0.992 122 V HN 0.609 nan 8.190 nan 0.000 0.457 123 Y N 0.827 121.189 120.300 0.104 0.000 2.715 123 Y HA 0.791 5.341 4.550 0.000 0.000 0.331 123 Y C 0.019 175.973 175.900 0.090 0.000 1.197 123 Y CA -0.948 57.218 58.100 0.110 0.000 1.079 123 Y CB 2.195 40.739 38.460 0.141 0.000 1.298 123 Y HN 0.684 nan 8.280 nan 0.000 0.477 124 A N 0.008 122.995 122.820 0.279 0.000 2.375 124 A HA 0.738 5.058 4.320 0.000 0.000 0.295 124 A C 0.067 177.740 177.584 0.148 0.000 1.066 124 A CA 0.286 52.424 52.037 0.168 0.000 0.722 124 A CB 0.717 19.790 19.000 0.122 0.000 1.206 124 A HN 1.142 nan 8.150 nan 0.000 0.435 125 G N 2.629 111.499 108.800 0.116 0.000 4.328 125 G HA2 0.254 4.214 3.960 0.000 0.000 0.133 125 G HA3 0.254 4.214 3.960 0.000 0.000 0.133 125 G C -1.239 173.700 174.900 0.065 0.000 1.397 125 G CA 0.722 45.872 45.100 0.084 0.000 1.001 125 G HN 0.670 nan 8.290 nan 0.000 0.325 126 P HA 0.253 nan 4.420 nan 0.000 0.262 126 P C -0.838 176.514 177.300 0.087 0.000 1.339 126 P CA 1.156 64.316 63.100 0.101 0.000 0.706 126 P CB -0.240 31.521 31.700 0.102 0.000 1.424 127 D N -0.940 119.517 120.400 0.094 0.000 4.847 127 D HA -0.100 4.540 4.640 0.000 0.000 0.237 127 D C -0.133 176.104 176.300 -0.104 0.000 1.164 127 D CA 0.633 54.635 54.000 0.003 0.000 1.196 127 D CB -1.468 39.296 40.800 -0.060 0.000 0.717 127 D HN 0.532 nan 8.370 nan 0.000 0.348 128 H N 2.115 121.081 119.070 -0.173 0.000 2.467 128 H HA 0.457 5.013 4.556 0.000 0.000 0.326 128 H C -1.982 173.163 175.328 -0.305 0.000 1.094 128 H CA -2.183 53.668 56.048 -0.329 0.000 1.253 128 H CB 1.195 30.979 29.762 0.037 0.000 1.439 128 H HN 0.107 nan 8.280 nan 0.000 0.479 129 P HA -0.192 nan 4.420 nan 0.000 0.211 129 P C -0.210 176.826 177.300 -0.439 0.000 1.179 129 P CA 1.174 63.944 63.100 -0.549 0.000 0.910 129 P CB -0.329 31.007 31.700 -0.606 0.000 0.785 130 H N 0.481 119.479 119.070 -0.120 0.000 3.237 130 H HA 0.130 4.686 4.556 0.000 0.000 0.270 130 H C 0.606 175.846 175.328 -0.147 0.000 0.900 130 H CA 0.265 56.227 56.048 -0.143 0.000 1.415 130 H CB -0.749 28.902 29.762 -0.185 0.000 1.484 130 H HN 0.121 nan 8.280 nan 0.000 0.540 131 Q N 2.403 122.138 119.800 -0.108 0.000 2.189 131 Q HA 0.344 4.684 4.340 0.000 0.000 0.221 131 Q C 0.500 176.410 176.000 -0.150 0.000 0.848 131 Q CA -0.002 55.741 55.803 -0.100 0.000 1.007 131 Q CB 0.449 29.114 28.738 -0.121 0.000 1.116 131 Q HN 0.813 nan 8.270 nan 0.000 0.481 132 A N 1.249 123.901 122.820 -0.280 0.000 3.051 132 A HA 0.266 4.586 4.320 0.000 0.000 0.257 132 A C 0.212 177.523 177.584 -0.455 0.000 1.785 132 A CA 0.055 51.841 52.037 -0.418 0.000 1.420 132 A CB -0.863 17.736 19.000 -0.668 0.000 1.063 132 A HN 0.467 nan 8.150 nan 0.000 0.630 133 Q N -0.018 119.660 119.800 -0.204 0.000 0.749 133 Q HA -0.221 4.119 4.340 0.000 0.000 0.182 133 Q C -0.783 175.196 176.000 -0.035 0.000 1.126 133 Q CA 1.628 57.378 55.803 -0.088 0.000 0.197 133 Q CB 0.048 28.750 28.738 -0.061 0.000 5.540 133 Q HN 1.284 nan 8.270 nan 0.000 0.300 134 R N -0.913 119.629 120.500 0.070 0.000 2.335 134 R HA 0.315 4.655 4.340 0.000 0.000 0.198 134 R C -3.089 173.265 176.300 0.090 0.000 1.084 134 R CA -0.693 55.483 56.100 0.128 0.000 0.749 134 R CB -1.420 28.923 30.300 0.071 0.000 1.436 134 R HN 0.423 nan 8.270 nan 0.000 0.314 135 P HA -0.000 nan 4.420 nan 0.000 0.273 135 P C -0.502 176.828 177.300 0.051 0.000 1.237 135 P CA 0.222 63.365 63.100 0.072 0.000 0.813 135 P CB 0.572 32.321 31.700 0.081 0.000 0.930 136 E N 1.332 121.556 120.200 0.040 0.000 2.191 136 E HA 0.252 4.602 4.350 0.000 0.000 0.263 136 E C -0.703 175.914 176.600 0.027 0.000 0.881 136 E CA -0.409 56.008 56.400 0.028 0.000 0.757 136 E CB 1.028 30.745 29.700 0.028 0.000 1.147 136 E HN 0.263 nan 8.360 nan 0.000 0.414 137 K N 2.668 123.080 120.400 0.021 0.000 2.258 137 K HA 0.595 4.916 4.320 0.000 0.000 0.236 137 K C -0.385 176.223 176.600 0.013 0.000 1.008 137 K CA -0.961 55.337 56.287 0.018 0.000 0.869 137 K CB 1.352 33.861 32.500 0.015 0.000 1.171 137 K HN 0.332 nan 8.250 nan 0.000 0.447 138 L N 1.286 122.515 121.223 0.010 0.000 2.298 138 L HA 0.625 4.965 4.340 0.000 0.000 0.284 138 L C 0.014 176.886 176.870 0.003 0.000 1.013 138 L CA -0.258 54.587 54.840 0.008 0.000 0.824 138 L CB 1.317 43.382 42.059 0.010 0.000 1.221 138 L HN 0.913 nan 8.230 nan 0.000 0.418 139 E N 0.000 120.202 120.200 0.003 0.000 2.725 139 E HA 0.000 4.350 4.350 0.000 0.000 0.291 139 E CA 0.000 nan 56.400 nan 0.000 0.976 139 E CB 0.000 nan 29.700 nan 0.000 0.812 139 E HN 0.000 nan 8.360 nan 0.000 0.440