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 1wps_1_A DATA FIRST_RESID 6 DATA SEQUENCE ERRIGRLSVL LLLNEAEEST QVEELERDGW KVCLGKVGSM DAHKVIAAIE DATA SEQUENCE TASKKSGVIQ SEGYRESHAL YHATMEALHG VTRGEMLLGS LLRTVGLRFA DATA SEQUENCE VLRGNPYESE AEGDWIAVSL YGTIGAPIKG LEHETFGVGI NHI 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 6 E HA 0.000 nan 4.350 nan 0.000 0.291 6 E C 0.000 176.631 176.600 0.052 0.000 1.382 6 E CA 0.000 56.413 56.400 0.023 0.000 0.976 6 E CB 0.000 29.701 29.700 0.001 0.000 0.812 7 R N 1.374 121.908 120.500 0.056 0.000 2.831 7 R HA 0.250 4.590 4.340 -0.000 0.000 0.337 7 R C -0.068 176.256 176.300 0.040 0.000 1.200 7 R CA -0.282 55.887 56.100 0.115 0.000 1.088 7 R CB 0.130 30.474 30.300 0.075 0.000 1.397 7 R HN 0.275 nan 8.270 nan 0.000 0.581 8 R N 1.263 121.754 120.500 -0.016 0.000 2.308 8 R HA 0.085 4.425 4.340 -0.000 0.000 0.325 8 R C 1.019 177.265 176.300 -0.090 0.000 1.161 8 R CA -0.185 55.870 56.100 -0.074 0.000 1.022 8 R CB 0.054 30.308 30.300 -0.075 0.000 1.091 8 R HN 0.424 nan 8.270 nan 0.000 0.497 9 I N 1.486 122.023 120.570 -0.055 0.000 2.850 9 I HA -0.172 3.998 4.170 -0.000 0.000 0.266 9 I C 1.354 177.418 176.117 -0.088 0.000 1.257 9 I CA 1.354 62.615 61.300 -0.066 0.000 1.465 9 I CB 0.224 38.294 38.000 0.117 0.000 1.091 9 I HN 0.584 nan 8.210 nan 0.000 0.467 10 G N 0.326 109.078 108.800 -0.079 0.000 2.471 10 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.211 10 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.211 10 G C 1.696 176.553 174.900 -0.071 0.000 1.194 10 G CA 0.291 45.360 45.100 -0.052 0.000 0.816 10 G HN 0.287 nan 8.290 nan 0.000 0.545 11 R N -0.105 120.344 120.500 -0.084 0.000 2.083 11 R HA 0.024 4.364 4.340 -0.000 0.000 0.237 11 R C 2.577 178.806 176.300 -0.117 0.000 1.137 11 R CA 1.103 57.148 56.100 -0.091 0.000 0.951 11 R CB -0.420 29.830 30.300 -0.082 0.000 0.851 11 R HN 0.351 nan 8.270 nan 0.000 0.434 12 L N 0.443 121.569 121.223 -0.161 0.000 1.944 12 L HA -0.296 4.044 4.340 -0.000 0.000 0.218 12 L C 2.732 179.486 176.870 -0.192 0.000 1.075 12 L CA 2.094 56.801 54.840 -0.222 0.000 0.767 12 L CB -0.789 41.033 42.059 -0.396 0.000 0.890 12 L HN 0.370 nan 8.230 nan 0.000 0.434 13 S N -0.531 115.057 115.700 -0.187 0.000 2.378 13 S HA -0.252 4.218 4.470 -0.000 0.000 0.229 13 S C 1.916 176.479 174.600 -0.062 0.000 1.052 13 S CA 1.849 59.982 58.200 -0.111 0.000 1.084 13 S CB -1.327 61.837 63.200 -0.059 0.000 0.950 13 S HN 0.187 nan 8.310 nan 0.000 0.440 14 V N 2.532 122.414 119.914 -0.052 0.000 2.252 14 V HA -0.178 3.942 4.120 -0.000 0.000 0.249 14 V C 2.648 178.698 176.094 -0.074 0.000 1.056 14 V CA 2.122 64.398 62.300 -0.040 0.000 1.022 14 V CB -0.993 30.793 31.823 -0.060 0.000 0.641 14 V HN 0.479 nan 8.190 nan 0.000 0.445 15 L N -0.995 120.170 121.223 -0.097 0.000 2.081 15 L HA -0.242 4.098 4.340 -0.000 0.000 0.212 15 L C 2.465 179.279 176.870 -0.092 0.000 1.080 15 L CA 1.652 56.430 54.840 -0.103 0.000 0.754 15 L CB -0.432 41.563 42.059 -0.107 0.000 0.893 15 L HN 0.379 nan 8.230 nan 0.000 0.433 16 L N -0.443 120.725 121.223 -0.093 0.000 1.976 16 L HA -0.235 4.105 4.340 -0.000 0.000 0.209 16 L C 2.360 179.198 176.870 -0.054 0.000 1.071 16 L CA 1.555 56.347 54.840 -0.080 0.000 0.746 16 L CB -0.665 41.339 42.059 -0.092 0.000 0.890 16 L HN 0.096 nan 8.230 nan 0.000 0.432 17 L N -0.651 120.553 121.223 -0.032 0.000 1.978 17 L HA -0.272 4.068 4.340 -0.000 0.000 0.218 17 L C 2.299 179.149 176.870 -0.033 0.000 1.075 17 L CA 2.055 56.895 54.840 0.001 0.000 0.767 17 L CB -0.973 41.121 42.059 0.058 0.000 0.890 17 L HN 0.300 nan 8.230 nan 0.000 0.434 18 L N -0.550 120.620 121.223 -0.088 0.000 2.275 18 L HA -0.070 4.270 4.340 -0.000 0.000 0.215 18 L C 0.854 177.663 176.870 -0.101 0.000 1.119 18 L CA 0.947 55.695 54.840 -0.153 0.000 0.790 18 L CB -1.052 40.892 42.059 -0.191 0.000 0.919 18 L HN 0.360 nan 8.230 nan 0.000 0.443 19 N N 0.830 119.486 118.700 -0.074 0.000 2.406 19 N HA 0.048 4.788 4.740 -0.000 0.000 0.251 19 N C 0.056 175.542 175.510 -0.040 0.000 1.069 19 N CA -0.245 52.770 53.050 -0.058 0.000 0.947 19 N CB 0.577 39.029 38.487 -0.059 0.000 1.111 19 N HN 0.071 nan 8.380 nan 0.000 0.497 20 E N 1.143 121.325 120.200 -0.030 0.000 2.423 20 E HA 0.079 4.429 4.350 -0.000 0.000 0.198 20 E C -0.276 176.313 176.600 -0.019 0.000 1.038 20 E CA -0.199 56.190 56.400 -0.018 0.000 1.011 20 E CB 0.410 30.107 29.700 -0.006 0.000 1.118 20 E HN 0.462 nan 8.360 nan 0.000 0.451 21 A N 2.056 124.861 122.820 -0.024 0.000 2.923 21 A HA 0.178 4.498 4.320 -0.000 0.000 0.306 21 A C 0.350 177.922 177.584 -0.020 0.000 1.542 21 A CA -0.464 51.560 52.037 -0.022 0.000 1.225 21 A CB -0.976 18.008 19.000 -0.026 0.000 1.147 21 A HN 0.360 nan 8.150 nan 0.000 0.542 22 E N 1.273 121.464 120.200 -0.016 0.000 2.197 22 E HA -0.340 4.010 4.350 -0.000 0.000 0.184 22 E C 0.665 177.255 176.600 -0.017 0.000 1.439 22 E CA 0.836 57.228 56.400 -0.014 0.000 0.688 22 E CB -1.897 27.796 29.700 -0.011 0.000 1.090 22 E HN 0.939 nan 8.360 nan 0.000 0.341 23 E N 0.337 120.525 120.200 -0.020 0.000 2.208 23 E HA -0.311 4.039 4.350 -0.000 0.000 0.202 23 E C 1.301 177.890 176.600 -0.019 0.000 1.014 23 E CA 1.718 58.103 56.400 -0.024 0.000 0.819 23 E CB -0.263 29.420 29.700 -0.028 0.000 0.735 23 E HN 0.446 nan 8.360 nan 0.000 0.469 24 S N 0.725 116.417 115.700 -0.013 0.000 2.392 24 S HA -0.234 4.236 4.470 -0.000 0.000 0.232 24 S C 2.198 176.796 174.600 -0.004 0.000 1.041 24 S CA 2.170 60.366 58.200 -0.007 0.000 1.026 24 S CB -0.681 62.517 63.200 -0.004 0.000 0.845 24 S HN 0.727 nan 8.310 nan 0.000 0.465 25 T N 0.720 115.270 114.554 -0.006 0.000 2.851 25 T HA -0.078 4.272 4.350 -0.000 0.000 0.262 25 T C 1.748 176.444 174.700 -0.007 0.000 1.043 25 T CA 0.944 63.041 62.100 -0.004 0.000 1.140 25 T CB -0.530 68.334 68.868 -0.006 0.000 0.872 25 T HN 0.486 nan 8.240 nan 0.000 0.446 26 Q N 1.009 120.798 119.800 -0.017 0.000 2.077 26 Q HA -0.085 4.255 4.340 -0.000 0.000 0.206 26 Q C 2.582 178.566 176.000 -0.027 0.000 0.989 26 Q CA 1.648 57.434 55.803 -0.030 0.000 0.853 26 Q CB -0.940 27.772 28.738 -0.044 0.000 0.907 26 Q HN 0.438 nan 8.270 nan 0.000 0.418 27 V N 1.473 121.376 119.914 -0.018 0.000 2.214 27 V HA -0.314 3.806 4.120 -0.000 0.000 0.244 27 V C 2.213 178.318 176.094 0.020 0.000 1.045 27 V CA 2.310 64.608 62.300 -0.004 0.000 0.993 27 V CB -0.774 31.052 31.823 0.005 0.000 0.633 27 V HN 0.408 nan 8.190 nan 0.000 0.449 28 E N -0.449 119.764 120.200 0.023 0.000 2.208 28 E HA -0.326 4.024 4.350 -0.000 0.000 0.202 28 E C 2.244 178.871 176.600 0.044 0.000 1.014 28 E CA 1.884 58.304 56.400 0.034 0.000 0.819 28 E CB -0.133 29.581 29.700 0.024 0.000 0.735 28 E HN 0.679 nan 8.360 nan 0.000 0.469 29 E N -0.249 119.970 120.200 0.032 0.000 2.072 29 E HA -0.186 4.164 4.350 -0.000 0.000 0.191 29 E C 2.049 178.696 176.600 0.078 0.000 0.985 29 E CA 1.010 57.433 56.400 0.040 0.000 0.801 29 E CB 0.034 29.742 29.700 0.014 0.000 0.750 29 E HN 0.317 nan 8.360 nan 0.000 0.452 30 L N 0.388 121.651 121.223 0.067 0.000 2.179 30 L HA -0.060 4.280 4.340 -0.000 0.000 0.208 30 L C 2.332 179.389 176.870 0.312 0.000 1.096 30 L CA 0.731 55.657 54.840 0.143 0.000 0.779 30 L CB -0.212 41.777 42.059 -0.116 0.000 0.922 30 L HN 0.071 nan 8.230 nan 0.000 0.443 31 E N 0.358 120.667 120.200 0.181 0.000 2.051 31 E HA -0.246 4.104 4.350 -0.000 0.000 0.192 31 E C 2.179 178.861 176.600 0.137 0.000 0.991 31 E CA 0.929 57.430 56.400 0.167 0.000 0.799 31 E CB -0.094 29.667 29.700 0.101 0.000 0.748 31 E HN 0.286 nan 8.360 nan 0.000 0.449 32 R N 0.934 121.499 120.500 0.109 0.000 2.341 32 R HA -0.131 4.209 4.340 -0.000 0.000 0.213 32 R C 0.499 176.853 176.300 0.089 0.000 1.082 32 R CA 0.941 57.088 56.100 0.078 0.000 1.017 32 R CB 0.169 30.506 30.300 0.061 0.000 0.860 32 R HN -0.047 nan 8.270 nan 0.000 0.473 33 D N -0.428 120.067 120.400 0.159 0.000 2.894 33 D HA 0.150 4.790 4.640 -0.000 0.000 0.273 33 D C -0.348 175.971 176.300 0.033 0.000 1.328 33 D CA 0.254 54.348 54.000 0.157 0.000 0.845 33 D CB 0.293 41.276 40.800 0.304 0.000 1.072 33 D HN 0.303 nan 8.370 nan 0.000 0.484 34 G N 1.184 109.972 108.800 -0.020 0.000 2.372 34 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.297 34 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.297 34 G C -0.350 174.371 174.900 -0.298 0.000 1.005 34 G CA 0.232 45.243 45.100 -0.149 0.000 1.173 34 G HN 0.322 nan 8.290 nan 0.000 0.511 35 W N -1.090 120.218 121.300 0.014 0.000 2.936 35 W HA 0.672 5.332 4.660 -0.000 0.000 0.338 35 W C 0.011 176.543 176.519 0.021 0.000 1.121 35 W CA -1.332 56.023 57.345 0.017 0.000 1.209 35 W CB 1.707 31.174 29.460 0.013 0.000 1.420 35 W HN 0.026 nan 8.180 nan 0.000 0.516 36 K N 1.869 122.472 120.400 0.338 0.000 2.281 36 K HA 0.543 4.863 4.320 -0.000 0.000 0.272 36 K C -0.768 175.945 176.600 0.189 0.000 1.048 36 K CA -0.359 56.048 56.287 0.201 0.000 0.898 36 K CB 0.962 33.548 32.500 0.144 0.000 1.128 36 K HN 0.231 nan 8.250 nan 0.000 0.460 37 V N 2.132 122.129 119.914 0.139 0.000 2.850 37 V HA 0.577 4.697 4.120 -0.000 0.000 0.315 37 V C -0.468 175.682 176.094 0.094 0.000 1.064 37 V CA -0.867 61.490 62.300 0.096 0.000 0.979 37 V CB 1.825 33.681 31.823 0.055 0.000 1.039 37 V HN 0.871 nan 8.190 nan 0.000 0.452 38 C N 3.942 123.303 119.300 0.101 0.000 3.090 38 C HA 0.752 5.211 4.460 -0.000 0.000 0.347 38 C C -1.510 173.566 174.990 0.143 0.000 1.147 38 C CA -0.428 58.675 59.018 0.141 0.000 1.305 38 C CB 0.421 28.277 27.740 0.194 0.000 1.692 38 C HN 0.891 nan 8.230 nan 0.000 0.506 39 L N 4.533 125.803 121.223 0.078 0.000 2.393 39 L HA 0.943 5.283 4.340 -0.000 0.000 0.260 39 L C 0.436 177.036 176.870 -0.450 0.000 1.002 39 L CA 0.122 54.883 54.840 -0.131 0.000 0.818 39 L CB 2.421 44.417 42.059 -0.106 0.000 1.369 39 L HN 1.031 nan 8.230 nan 0.000 0.412 40 G N 1.004 109.136 108.800 -1.113 0.000 2.489 40 G HA2 0.564 4.524 3.960 -0.000 0.000 0.305 40 G HA3 0.564 4.524 3.960 -0.000 0.000 0.305 40 G C -2.138 172.150 174.900 -1.020 0.000 1.311 40 G CA -0.541 43.755 45.100 -1.341 0.000 0.813 40 G HN 0.373 nan 8.290 nan 0.000 0.480 41 K N -1.091 119.015 120.400 -0.490 0.000 2.575 41 K HA 0.664 4.984 4.320 -0.000 0.000 0.279 41 K C -1.433 175.216 176.600 0.081 0.000 0.969 41 K CA -0.852 55.349 56.287 -0.142 0.000 0.868 41 K CB 2.927 35.361 32.500 -0.110 0.000 1.457 41 K HN 1.119 nan 8.250 nan 0.000 0.426 42 V N -2.588 117.379 119.914 0.088 0.000 2.969 42 V HA 0.541 4.661 4.120 -0.000 0.000 0.304 42 V C 0.227 176.342 176.094 0.035 0.000 1.192 42 V CA -0.943 61.411 62.300 0.091 0.000 0.962 42 V CB 1.681 33.586 31.823 0.137 0.000 1.045 42 V HN 0.914 nan 8.190 nan 0.000 0.428 43 G N 0.726 109.538 108.800 0.020 0.000 3.440 43 G HA2 0.476 4.436 3.960 -0.000 0.000 0.263 43 G HA3 0.476 4.436 3.960 -0.000 0.000 0.263 43 G C 0.242 175.139 174.900 -0.005 0.000 1.236 43 G CA 0.656 45.755 45.100 -0.001 0.000 0.927 43 G HN 1.124 nan 8.290 nan 0.000 0.530 44 S N -0.698 115.003 115.700 0.002 0.000 2.537 44 S HA 0.468 4.938 4.470 -0.000 0.000 0.270 44 S C 0.396 174.993 174.600 -0.005 0.000 1.142 44 S CA -0.702 57.494 58.200 -0.005 0.000 0.870 44 S CB 1.203 64.403 63.200 -0.001 0.000 1.112 44 S HN 0.060 nan 8.310 nan 0.000 0.466 45 M N 2.267 121.857 119.600 -0.016 0.000 2.475 45 M HA 0.202 4.682 4.480 -0.000 0.000 0.261 45 M C -0.204 176.085 176.300 -0.017 0.000 1.177 45 M CA -0.131 55.158 55.300 -0.019 0.000 0.979 45 M CB -0.493 32.088 32.600 -0.032 0.000 1.482 45 M HN 0.614 nan 8.290 nan 0.000 0.484 46 D N 0.995 121.390 120.400 -0.009 0.000 2.339 46 D HA 0.321 4.961 4.640 -0.000 0.000 0.256 46 D C 1.141 177.454 176.300 0.022 0.000 1.214 46 D CA 0.172 54.173 54.000 0.003 0.000 0.877 46 D CB 1.264 42.066 40.800 0.005 0.000 1.111 46 D HN 0.251 nan 8.370 nan 0.000 0.478 47 A N 4.345 127.182 122.820 0.029 0.000 1.893 47 A HA -0.368 3.952 4.320 -0.000 0.000 0.222 47 A C 1.787 179.364 177.584 -0.012 0.000 1.309 47 A CA 2.358 54.400 52.037 0.009 0.000 0.681 47 A CB -1.278 17.741 19.000 0.032 0.000 0.842 47 A HN 0.872 nan 8.150 nan 0.000 0.468 48 H N -0.089 118.930 119.070 -0.083 0.000 2.289 48 H HA -0.108 4.448 4.556 -0.000 0.000 0.296 48 H C 2.171 177.449 175.328 -0.084 0.000 1.091 48 H CA 1.719 57.712 56.048 -0.092 0.000 1.274 48 H CB -0.164 29.557 29.762 -0.068 0.000 1.364 48 H HN 0.359 nan 8.280 nan 0.000 0.490 49 K N 0.371 120.816 120.400 0.075 0.000 1.990 49 K HA -0.175 4.145 4.320 -0.000 0.000 0.225 49 K C 2.366 178.955 176.600 -0.017 0.000 1.053 49 K CA 1.363 57.664 56.287 0.024 0.000 0.982 49 K CB -1.156 31.355 32.500 0.019 0.000 0.734 49 K HN 0.154 nan 8.250 nan 0.000 0.448 50 V N 2.038 121.936 119.914 -0.026 0.000 2.236 50 V HA -0.321 3.799 4.120 -0.000 0.000 0.255 50 V C 2.482 178.490 176.094 -0.143 0.000 1.068 50 V CA 2.350 64.613 62.300 -0.063 0.000 1.044 50 V CB -0.584 31.207 31.823 -0.053 0.000 0.653 50 V HN 0.279 nan 8.190 nan 0.000 0.448 51 I N 0.053 120.517 120.570 -0.177 0.000 2.163 51 I HA -0.271 3.899 4.170 -0.000 0.000 0.243 51 I C 2.679 178.668 176.117 -0.213 0.000 1.085 51 I CA 1.662 62.804 61.300 -0.264 0.000 1.347 51 I CB -0.687 37.051 38.000 -0.436 0.000 1.044 51 I HN 0.338 nan 8.210 nan 0.000 0.408 52 A N 0.783 123.509 122.820 -0.155 0.000 1.877 52 A HA -0.190 4.130 4.320 -0.000 0.000 0.216 52 A C 2.567 180.116 177.584 -0.058 0.000 1.186 52 A CA 2.015 54.003 52.037 -0.082 0.000 0.620 52 A CB -0.986 17.992 19.000 -0.036 0.000 0.822 52 A HN 0.441 nan 8.150 nan 0.000 0.443 53 A N -0.087 122.699 122.820 -0.057 0.000 1.883 53 A HA -0.139 4.181 4.320 -0.000 0.000 0.217 53 A C 2.153 179.669 177.584 -0.114 0.000 1.186 53 A CA 1.707 53.729 52.037 -0.025 0.000 0.624 53 A CB -0.645 18.371 19.000 0.025 0.000 0.822 53 A HN 0.516 nan 8.150 nan 0.000 0.444 54 I N -0.947 119.444 120.570 -0.298 0.000 2.315 54 I HA -0.212 3.958 4.170 -0.000 0.000 0.248 54 I C 2.557 178.542 176.117 -0.220 0.000 1.117 54 I CA 1.538 62.524 61.300 -0.524 0.000 1.404 54 I CB -0.390 37.255 38.000 -0.593 0.000 1.071 54 I HN 0.523 nan 8.210 nan 0.000 0.419 55 E N 0.712 120.853 120.200 -0.099 0.000 2.118 55 E HA -0.222 4.128 4.350 -0.000 0.000 0.195 55 E C 1.978 178.588 176.600 0.017 0.000 0.992 55 E CA 2.071 58.482 56.400 0.019 0.000 0.804 55 E CB 0.118 29.878 29.700 0.100 0.000 0.741 55 E HN 0.487 nan 8.360 nan 0.000 0.458 56 T N 0.483 115.043 114.554 0.010 0.000 2.698 56 T HA -0.051 4.299 4.350 -0.000 0.000 0.260 56 T C 2.032 176.764 174.700 0.053 0.000 1.044 56 T CA 1.192 63.313 62.100 0.036 0.000 1.149 56 T CB -0.497 68.396 68.868 0.042 0.000 0.864 56 T HN 0.293 nan 8.240 nan 0.000 0.419 57 A N 1.689 124.557 122.820 0.080 0.000 2.042 57 A HA -0.164 4.156 4.320 -0.000 0.000 0.222 57 A C 2.544 180.195 177.584 0.111 0.000 1.167 57 A CA 2.079 54.203 52.037 0.146 0.000 0.649 57 A CB -0.933 18.271 19.000 0.340 0.000 0.809 57 A HN 0.466 nan 8.150 nan 0.000 0.457 58 S N -0.622 115.114 115.700 0.060 0.000 2.377 58 S HA -0.061 4.409 4.470 -0.000 0.000 0.223 58 S C 1.891 176.519 174.600 0.045 0.000 1.030 58 S CA 1.309 59.539 58.200 0.052 0.000 0.970 58 S CB -0.127 63.084 63.200 0.018 0.000 0.830 58 S HN 0.676 nan 8.310 nan 0.000 0.473 59 K N 1.404 121.827 120.400 0.039 0.000 2.103 59 K HA 0.024 4.344 4.320 -0.000 0.000 0.204 59 K C 2.207 178.829 176.600 0.038 0.000 1.052 59 K CA 0.709 57.016 56.287 0.033 0.000 0.945 59 K CB -0.083 32.435 32.500 0.030 0.000 0.722 59 K HN 0.190 nan 8.250 nan 0.000 0.443 60 K N 1.677 122.105 120.400 0.046 0.000 1.985 60 K HA -0.101 4.219 4.320 -0.000 0.000 0.210 60 K C 0.963 177.591 176.600 0.046 0.000 1.047 60 K CA 1.526 57.840 56.287 0.045 0.000 0.932 60 K CB -0.138 32.393 32.500 0.052 0.000 0.716 60 K HN 0.165 nan 8.250 nan 0.000 0.439 61 S N -1.048 114.687 115.700 0.057 0.000 2.606 61 S HA 0.147 4.617 4.470 -0.000 0.000 0.257 61 S C 1.016 175.647 174.600 0.051 0.000 1.327 61 S CA -0.346 57.889 58.200 0.058 0.000 0.984 61 S CB 1.258 64.503 63.200 0.074 0.000 0.941 61 S HN 0.326 nan 8.310 nan 0.000 0.576 62 G N -0.316 108.514 108.800 0.050 0.000 3.379 62 G HA2 0.274 4.234 3.960 -0.000 0.000 0.253 62 G HA3 0.274 4.234 3.960 -0.000 0.000 0.253 62 G C 0.740 175.666 174.900 0.045 0.000 1.262 62 G CA -0.146 44.979 45.100 0.042 0.000 0.959 62 G HN 0.570 nan 8.290 nan 0.000 0.524 63 V N 0.033 119.979 119.914 0.053 0.000 2.490 63 V HA 0.099 4.219 4.120 -0.000 0.000 0.250 63 V C 1.130 177.242 176.094 0.030 0.000 1.061 63 V CA 1.223 63.556 62.300 0.055 0.000 1.064 63 V CB -0.406 31.457 31.823 0.067 0.000 0.670 63 V HN 0.487 nan 8.190 nan 0.000 0.461 64 I N -1.060 119.520 120.570 0.017 0.000 2.913 64 I HA 0.426 4.596 4.170 -0.000 0.000 0.302 64 I C -0.889 175.224 176.117 -0.006 0.000 1.246 64 I CA -0.902 60.394 61.300 -0.006 0.000 1.010 64 I CB 2.260 40.245 38.000 -0.025 0.000 1.259 64 I HN -0.026 nan 8.210 nan 0.000 0.434 65 Q N 2.644 122.434 119.800 -0.017 0.000 2.395 65 Q HA 0.200 4.540 4.340 -0.000 0.000 0.271 65 Q C 0.835 176.829 176.000 -0.010 0.000 1.026 65 Q CA 0.372 56.168 55.803 -0.011 0.000 0.900 65 Q CB 1.064 29.791 28.738 -0.017 0.000 1.266 65 Q HN 0.643 nan 8.270 nan 0.000 0.430 66 S N 1.227 116.927 115.700 0.000 0.000 2.383 66 S HA -0.093 4.377 4.470 -0.000 0.000 0.227 66 S C -0.298 174.304 174.600 0.004 0.000 1.026 66 S CA 1.161 59.364 58.200 0.006 0.000 0.981 66 S CB 0.140 63.346 63.200 0.011 0.000 0.818 66 S HN 0.497 nan 8.310 nan 0.000 0.472 67 E N 0.011 120.212 120.200 0.002 0.000 2.402 67 E HA 0.518 4.868 4.350 -0.000 0.000 0.244 67 E C -0.614 175.988 176.600 0.003 0.000 0.945 67 E CA -0.412 55.992 56.400 0.006 0.000 0.774 67 E CB 1.567 31.274 29.700 0.012 0.000 1.296 67 E HN 0.271 nan 8.360 nan 0.000 0.414 68 G N 1.600 110.398 108.800 -0.005 0.000 2.552 68 G HA2 0.059 4.019 3.960 -0.000 0.000 0.288 68 G HA3 0.059 4.019 3.960 -0.000 0.000 0.288 68 G C -0.523 174.367 174.900 -0.016 0.000 1.358 68 G CA -0.601 44.496 45.100 -0.005 0.000 1.305 68 G HN 0.472 nan 8.290 nan 0.000 0.602 69 Y N 3.391 123.647 120.300 -0.074 0.000 2.200 69 Y HA -0.071 4.479 4.550 -0.000 0.000 0.290 69 Y C 2.635 178.478 175.900 -0.094 0.000 1.137 69 Y CA 2.133 60.179 58.100 -0.091 0.000 1.163 69 Y CB 0.022 38.440 38.460 -0.070 0.000 0.988 69 Y HN 0.561 nan 8.280 nan 0.000 0.518 70 R N 0.547 120.839 120.500 -0.347 0.000 2.094 70 R HA -0.212 4.128 4.340 -0.000 0.000 0.239 70 R C 2.115 178.191 176.300 -0.372 0.000 1.137 70 R CA 2.424 58.279 56.100 -0.409 0.000 0.943 70 R CB -0.261 29.943 30.300 -0.160 0.000 0.850 70 R HN 0.558 nan 8.270 nan 0.000 0.433 71 E N -0.463 119.579 120.200 -0.264 0.000 2.107 71 E HA -0.088 4.262 4.350 -0.000 0.000 0.191 71 E C 2.029 178.453 176.600 -0.293 0.000 0.982 71 E CA 1.276 57.538 56.400 -0.230 0.000 0.809 71 E CB 0.050 29.663 29.700 -0.146 0.000 0.756 71 E HN 0.302 nan 8.360 nan 0.000 0.459 72 S N 0.540 116.015 115.700 -0.374 0.000 2.402 72 S HA -0.178 4.292 4.470 -0.000 0.000 0.229 72 S C 1.801 175.951 174.600 -0.749 0.000 1.021 72 S CA 1.353 59.196 58.200 -0.595 0.000 0.974 72 S CB -0.279 62.531 63.200 -0.649 0.000 0.800 72 S HN 0.382 nan 8.310 nan 0.000 0.484 73 H N 2.013 120.681 119.070 -0.670 0.000 2.326 73 H HA 0.135 4.691 4.556 -0.000 0.000 0.301 73 H C 2.095 177.275 175.328 -0.247 0.000 1.081 73 H CA 1.564 57.327 56.048 -0.475 0.000 1.334 73 H CB -0.633 28.753 29.762 -0.627 0.000 1.385 73 H HN 0.268 nan 8.280 nan 0.000 0.504 74 A N 0.799 123.369 122.820 -0.417 0.000 1.908 74 A HA -0.127 4.192 4.320 -0.000 0.000 0.218 74 A C 2.427 179.872 177.584 -0.231 0.000 1.181 74 A CA 1.710 53.517 52.037 -0.382 0.000 0.627 74 A CB -1.019 17.780 19.000 -0.334 0.000 0.818 74 A HN 0.499 nan 8.150 nan 0.000 0.445 75 L N -1.453 119.664 121.223 -0.176 0.000 1.976 75 L HA -0.135 4.205 4.340 -0.000 0.000 0.209 75 L C 2.329 179.245 176.870 0.077 0.000 1.071 75 L CA 2.007 56.821 54.840 -0.042 0.000 0.746 75 L CB -1.038 41.003 42.059 -0.031 0.000 0.890 75 L HN 0.436 nan 8.230 nan 0.000 0.432 76 Y N -0.145 120.072 120.300 -0.138 0.000 2.114 76 Y HA -0.308 4.242 4.550 -0.000 0.000 0.282 76 Y C 2.990 178.813 175.900 -0.128 0.000 1.165 76 Y CA 1.705 59.730 58.100 -0.126 0.000 1.148 76 Y CB -1.426 36.968 38.460 -0.109 0.000 0.972 76 Y HN 0.471 nan 8.280 nan 0.000 0.504 77 H N -0.051 118.936 119.070 -0.138 0.000 2.293 77 H HA -0.110 4.446 4.556 -0.000 0.000 0.300 77 H C 2.218 177.483 175.328 -0.106 0.000 1.082 77 H CA 1.584 57.513 56.048 -0.199 0.000 1.308 77 H CB -0.357 29.148 29.762 -0.428 0.000 1.375 77 H HN 0.256 nan 8.280 nan 0.000 0.495 78 A N -0.010 122.893 122.820 0.138 0.000 1.917 78 A HA -0.202 4.118 4.320 -0.000 0.000 0.219 78 A C 2.669 180.298 177.584 0.074 0.000 1.182 78 A CA 2.478 54.582 52.037 0.111 0.000 0.633 78 A CB -1.061 17.972 19.000 0.055 0.000 0.819 78 A HN 0.576 nan 8.150 nan 0.000 0.448 79 T N -0.103 114.474 114.554 0.038 0.000 2.737 79 T HA -0.118 4.232 4.350 -0.000 0.000 0.265 79 T C 1.983 176.689 174.700 0.010 0.000 1.038 79 T CA 1.508 63.612 62.100 0.007 0.000 1.144 79 T CB -0.260 68.584 68.868 -0.041 0.000 0.866 79 T HN 0.302 nan 8.240 nan 0.000 0.434 80 M N 1.351 120.937 119.600 -0.024 0.000 2.106 80 M HA -0.112 4.368 4.480 -0.000 0.000 0.259 80 M C 2.209 178.511 176.300 0.003 0.000 1.068 80 M CA 1.581 56.874 55.300 -0.011 0.000 1.100 80 M CB -1.037 31.485 32.600 -0.131 0.000 1.351 80 M HN 0.408 nan 8.290 nan 0.000 0.404 81 E N 0.167 120.327 120.200 -0.066 0.000 2.012 81 E HA -0.182 4.168 4.350 -0.000 0.000 0.197 81 E C 2.056 178.692 176.600 0.060 0.000 1.007 81 E CA 1.496 57.867 56.400 -0.048 0.000 0.816 81 E CB -0.218 29.509 29.700 0.043 0.000 0.762 81 E HN 0.518 nan 8.360 nan 0.000 0.451 82 A N 1.430 124.300 122.820 0.082 0.000 1.958 82 A HA -0.215 4.105 4.320 -0.000 0.000 0.221 82 A C 2.198 179.853 177.584 0.119 0.000 1.178 82 A CA 1.233 53.333 52.037 0.105 0.000 0.642 82 A CB -0.768 18.292 19.000 0.099 0.000 0.816 82 A HN 0.249 nan 8.150 nan 0.000 0.453 83 L N -1.606 119.691 121.223 0.122 0.000 2.191 83 L HA -0.183 4.157 4.340 -0.000 0.000 0.212 83 L C 2.223 179.169 176.870 0.127 0.000 1.103 83 L CA 1.419 56.325 54.840 0.111 0.000 0.769 83 L CB -0.388 41.721 42.059 0.083 0.000 0.908 83 L HN 0.508 nan 8.230 nan 0.000 0.438 84 H N -1.512 117.564 119.070 0.010 0.000 2.547 84 H HA -0.003 4.553 4.556 -0.000 0.000 0.272 84 H C 1.893 177.240 175.328 0.031 0.000 0.989 84 H CA 0.874 56.931 56.048 0.014 0.000 1.214 84 H CB -0.024 29.746 29.762 0.013 0.000 1.389 84 H HN 0.300 nan 8.280 nan 0.000 0.577 85 G N -0.160 108.738 108.800 0.163 0.000 2.524 85 G HA2 -0.112 3.848 3.960 -0.000 0.000 0.210 85 G HA3 -0.112 3.848 3.960 -0.000 0.000 0.210 85 G C 1.779 176.739 174.900 0.099 0.000 1.187 85 G CA 0.766 45.945 45.100 0.132 0.000 0.825 85 G HN 0.360 nan 8.290 nan 0.000 0.558 86 V N 0.816 120.779 119.914 0.082 0.000 2.380 86 V HA -0.066 4.054 4.120 -0.000 0.000 0.251 86 V C 1.612 177.713 176.094 0.012 0.000 1.063 86 V CA 1.790 64.111 62.300 0.035 0.000 1.055 86 V CB -1.987 29.847 31.823 0.018 0.000 0.657 86 V HN 0.450 nan 8.190 nan 0.000 0.455 87 T N -1.605 112.953 114.554 0.007 0.000 2.817 87 T HA 0.387 4.737 4.350 -0.000 0.000 0.293 87 T C 0.931 175.631 174.700 -0.000 0.000 0.964 87 T CA -0.575 61.511 62.100 -0.022 0.000 1.085 87 T CB 1.379 70.213 68.868 -0.057 0.000 0.921 87 T HN 0.412 nan 8.240 nan 0.000 0.502 88 R N 2.389 122.887 120.500 -0.004 0.000 2.127 88 R HA -0.005 4.335 4.340 -0.000 0.000 0.238 88 R C 1.807 178.122 176.300 0.024 0.000 1.134 88 R CA 1.647 57.759 56.100 0.020 0.000 0.975 88 R CB -0.345 29.956 30.300 0.003 0.000 0.865 88 R HN 0.929 nan 8.270 nan 0.000 0.447 89 G N -0.863 107.935 108.800 -0.004 0.000 3.990 89 G HA2 -0.068 3.892 3.960 -0.000 0.000 0.204 89 G HA3 -0.068 3.892 3.960 -0.000 0.000 0.204 89 G C -0.247 174.626 174.900 -0.045 0.000 1.420 89 G CA -0.493 44.609 45.100 0.004 0.000 0.942 89 G HN -0.021 nan 8.290 nan 0.000 0.606 90 E N 1.728 121.892 120.200 -0.059 0.000 1.936 90 E HA 0.293 4.643 4.350 -0.000 0.000 0.267 90 E C 1.189 177.716 176.600 -0.122 0.000 1.076 90 E CA -0.432 55.918 56.400 -0.084 0.000 0.870 90 E CB 1.092 30.760 29.700 -0.054 0.000 1.093 90 E HN 0.422 nan 8.360 nan 0.000 0.411 91 M N 3.516 122.985 119.600 -0.219 0.000 2.192 91 M HA -0.225 4.255 4.480 -0.000 0.000 0.259 91 M C 1.730 177.951 176.300 -0.132 0.000 1.071 91 M CA 1.413 56.571 55.300 -0.237 0.000 1.082 91 M CB -0.022 32.314 32.600 -0.441 0.000 1.373 91 M HN 0.519 nan 8.290 nan 0.000 0.408 92 L N 0.327 121.487 121.223 -0.105 0.000 2.127 92 L HA -0.220 4.120 4.340 -0.000 0.000 0.211 92 L C 1.761 178.597 176.870 -0.056 0.000 1.089 92 L CA 1.209 56.010 54.840 -0.065 0.000 0.757 92 L CB -0.272 41.756 42.059 -0.051 0.000 0.899 92 L HN 0.302 nan 8.230 nan 0.000 0.434 93 L N 0.405 121.591 121.223 -0.061 0.000 2.353 93 L HA -0.062 4.278 4.340 -0.000 0.000 0.220 93 L C 2.469 179.308 176.870 -0.052 0.000 1.133 93 L CA 1.556 56.364 54.840 -0.053 0.000 0.798 93 L CB -1.444 40.583 42.059 -0.054 0.000 0.922 93 L HN 0.341 nan 8.230 nan 0.000 0.445 94 G N -2.033 106.734 108.800 -0.055 0.000 2.598 94 G HA2 -0.132 3.828 3.960 -0.000 0.000 0.215 94 G HA3 -0.132 3.828 3.960 -0.000 0.000 0.215 94 G C 1.583 176.460 174.900 -0.039 0.000 1.131 94 G CA 0.816 45.888 45.100 -0.047 0.000 0.785 94 G HN 0.437 nan 8.290 nan 0.000 0.539 95 S N 0.666 116.343 115.700 -0.039 0.000 2.362 95 S HA 0.007 4.477 4.470 -0.000 0.000 0.221 95 S C 2.194 176.773 174.600 -0.035 0.000 1.032 95 S CA 0.564 58.743 58.200 -0.035 0.000 0.973 95 S CB -0.218 62.960 63.200 -0.038 0.000 0.849 95 S HN 0.321 nan 8.310 nan 0.000 0.465 96 L N 1.219 122.420 121.223 -0.037 0.000 2.191 96 L HA 0.029 4.369 4.340 -0.000 0.000 0.212 96 L C 0.458 177.308 176.870 -0.034 0.000 1.103 96 L CA 0.589 55.408 54.840 -0.035 0.000 0.769 96 L CB -0.824 41.214 42.059 -0.036 0.000 0.908 96 L HN 0.187 nan 8.230 nan 0.000 0.438 97 L N 1.421 122.622 121.223 -0.037 0.000 2.456 97 L HA 0.117 4.457 4.340 -0.000 0.000 0.277 97 L C 0.567 177.417 176.870 -0.033 0.000 1.124 97 L CA 0.210 55.027 54.840 -0.038 0.000 0.880 97 L CB 0.093 42.126 42.059 -0.044 0.000 1.192 97 L HN 0.194 nan 8.230 nan 0.000 0.463 98 R N 1.152 121.634 120.500 -0.030 0.000 2.606 98 R HA 0.341 4.681 4.340 -0.000 0.000 0.249 98 R C 0.367 176.650 176.300 -0.028 0.000 1.127 98 R CA -0.710 55.374 56.100 -0.027 0.000 1.133 98 R CB 0.744 31.030 30.300 -0.023 0.000 1.243 98 R HN 0.551 nan 8.270 nan 0.000 0.558 99 T N -0.418 114.121 114.554 -0.026 0.000 2.898 99 T HA -0.133 4.217 4.350 -0.000 0.000 0.464 99 T C -0.667 174.012 174.700 -0.035 0.000 0.778 99 T CA 0.607 62.691 62.100 -0.027 0.000 2.398 99 T CB -0.919 67.935 68.868 -0.024 0.000 1.647 99 T HN 0.412 nan 8.240 nan 0.000 0.549 100 V N 2.944 122.834 119.914 -0.040 0.000 3.080 100 V HA 1.033 5.153 4.120 -0.000 0.000 0.311 100 V C 0.283 176.342 176.094 -0.060 0.000 1.389 100 V CA 0.283 62.550 62.300 -0.055 0.000 1.049 100 V CB 2.303 34.094 31.823 -0.053 0.000 1.078 100 V HN 1.512 nan 8.190 nan 0.000 0.468 101 G N 0.719 109.470 108.800 -0.082 0.000 2.702 101 G HA2 0.620 4.580 3.960 -0.000 0.000 0.296 101 G HA3 0.620 4.580 3.960 -0.000 0.000 0.296 101 G C -2.563 172.276 174.900 -0.102 0.000 1.463 101 G CA -0.370 44.682 45.100 -0.081 0.000 0.890 101 G HN 1.029 nan 8.290 nan 0.000 0.534 102 L N 0.745 121.933 121.223 -0.057 0.000 2.476 102 L HA 0.712 5.052 4.340 -0.000 0.000 0.269 102 L C -0.138 176.735 176.870 0.005 0.000 0.965 102 L CA -0.685 54.137 54.840 -0.031 0.000 0.845 102 L CB 2.001 44.084 42.059 0.040 0.000 1.259 102 L HN 0.592 nan 8.230 nan 0.000 0.403 103 R N 4.319 124.817 120.500 -0.004 0.000 2.255 103 R HA 0.577 4.916 4.340 -0.000 0.000 0.326 103 R C -1.433 174.920 176.300 0.088 0.000 0.986 103 R CA -0.496 55.599 56.100 -0.009 0.000 0.847 103 R CB 0.649 30.998 30.300 0.082 0.000 1.111 103 R HN 0.553 nan 8.270 nan 0.000 0.452 104 F N 1.802 121.785 119.950 0.055 0.000 2.538 104 F HA 0.864 5.391 4.527 -0.000 0.000 0.325 104 F C -1.242 174.587 175.800 0.049 0.000 1.066 104 F CA -1.463 56.570 58.000 0.056 0.000 0.946 104 F CB 1.714 40.738 39.000 0.039 0.000 1.199 104 F HN 0.455 nan 8.300 nan 0.000 0.473 105 A N 2.321 125.354 122.820 0.355 0.000 2.408 105 A HA 0.745 5.065 4.320 -0.000 0.000 0.295 105 A C -1.766 175.950 177.584 0.220 0.000 1.040 105 A CA -0.719 51.450 52.037 0.219 0.000 0.707 105 A CB 1.205 20.258 19.000 0.087 0.000 1.235 105 A HN 0.816 nan 8.150 nan 0.000 0.418 106 V N 2.130 122.168 119.914 0.208 0.000 2.715 106 V HA 0.791 4.911 4.120 -0.000 0.000 0.310 106 V C -0.748 175.406 176.094 0.099 0.000 1.054 106 V CA -0.674 61.711 62.300 0.141 0.000 0.928 106 V CB 1.611 33.516 31.823 0.136 0.000 1.007 106 V HN 0.862 nan 8.190 nan 0.000 0.437 107 L N 3.817 125.095 121.223 0.092 0.000 2.493 107 L HA 0.711 5.051 4.340 -0.000 0.000 0.265 107 L C -0.761 176.240 176.870 0.218 0.000 0.954 107 L CA -0.307 54.597 54.840 0.107 0.000 0.844 107 L CB 1.861 43.888 42.059 -0.052 0.000 1.302 107 L HN 0.749 nan 8.230 nan 0.000 0.405 108 R N 3.307 124.002 120.500 0.324 0.000 2.538 108 R HA 0.847 5.187 4.340 -0.000 0.000 0.292 108 R C -1.069 175.424 176.300 0.323 0.000 1.008 108 R CA 0.069 56.352 56.100 0.305 0.000 0.896 108 R CB 1.905 32.303 30.300 0.163 0.000 1.187 108 R HN 0.897 nan 8.270 nan 0.000 0.440 109 G N 1.952 110.885 108.800 0.221 0.000 2.340 109 G HA2 0.053 4.013 3.960 -0.000 0.000 0.299 109 G HA3 0.053 4.013 3.960 -0.000 0.000 0.299 109 G C -1.676 173.127 174.900 -0.162 0.000 1.291 109 G CA -0.785 44.227 45.100 -0.146 0.000 0.841 109 G HN 0.458 nan 8.290 nan 0.000 0.500 110 N N 1.090 119.588 118.700 -0.337 0.000 2.415 110 N HA 0.339 5.079 4.740 -0.000 0.000 0.246 110 N C -1.661 173.691 175.510 -0.264 0.000 1.078 110 N CA -1.337 51.610 53.050 -0.171 0.000 0.942 110 N CB 2.142 40.554 38.487 -0.125 0.000 1.140 110 N HN 0.008 nan 8.380 nan 0.000 0.501 111 P HA -0.008 nan 4.420 nan 0.000 0.220 111 P C -0.225 176.807 177.300 -0.447 0.000 1.152 111 P CA 1.054 63.927 63.100 -0.379 0.000 0.812 111 P CB 0.132 31.398 31.700 -0.724 0.000 0.792 112 Y N 0.068 120.316 120.300 -0.086 0.000 2.845 112 Y HA 0.228 4.778 4.550 -0.000 0.000 0.385 112 Y C 0.691 176.564 175.900 -0.045 0.000 1.133 112 Y CA -1.120 56.944 58.100 -0.060 0.000 1.660 112 Y CB -1.377 37.054 38.460 -0.047 0.000 1.683 112 Y HN 0.031 nan 8.280 nan 0.000 0.503 113 E N 0.834 121.053 120.200 0.031 0.000 2.450 113 E HA -0.400 3.950 4.350 -0.000 0.000 0.244 113 E C 0.734 177.333 176.600 -0.002 0.000 1.226 113 E CA 0.904 57.303 56.400 -0.001 0.000 0.720 113 E CB -0.925 28.791 29.700 0.027 0.000 1.254 113 E HN 0.492 nan 8.360 nan 0.000 0.399 114 S N -0.966 114.732 115.700 -0.003 0.000 3.533 114 S HA -0.290 4.180 4.470 -0.000 0.000 0.347 114 S C -0.186 174.428 174.600 0.024 0.000 1.101 114 S CA 1.565 59.767 58.200 0.002 0.000 1.009 114 S CB -1.177 62.000 63.200 -0.038 0.000 0.916 114 S HN 0.638 nan 8.310 nan 0.000 0.496 115 E N 0.360 120.589 120.200 0.049 0.000 2.035 115 E HA 0.643 4.993 4.350 -0.000 0.000 0.271 115 E C 0.546 177.169 176.600 0.039 0.000 0.953 115 E CA -0.223 56.197 56.400 0.034 0.000 0.777 115 E CB 0.959 30.675 29.700 0.027 0.000 1.104 115 E HN 1.323 nan 8.360 nan 0.000 0.408 116 A N 2.824 125.661 122.820 0.029 0.000 2.783 116 A HA -0.289 4.031 4.320 -0.000 0.000 0.292 116 A C 0.142 177.759 177.584 0.054 0.000 1.495 116 A CA 1.856 53.910 52.037 0.029 0.000 0.787 116 A CB -1.673 17.335 19.000 0.013 0.000 1.017 116 A HN 0.811 nan 8.150 nan 0.000 0.516 117 E N -1.239 119.010 120.200 0.081 0.000 2.408 117 E HA 0.615 4.964 4.350 -0.000 0.000 0.275 117 E C 0.427 177.105 176.600 0.130 0.000 0.935 117 E CA -0.166 56.318 56.400 0.139 0.000 0.775 117 E CB 1.819 31.658 29.700 0.231 0.000 1.277 117 E HN 0.718 nan 8.360 nan 0.000 0.455 118 G N 1.047 109.944 108.800 0.162 0.000 2.552 118 G HA2 0.299 4.259 3.960 -0.000 0.000 0.318 118 G HA3 0.299 4.259 3.960 -0.000 0.000 0.318 118 G C -0.628 174.376 174.900 0.173 0.000 1.240 118 G CA -0.463 44.703 45.100 0.111 0.000 1.002 118 G HN 0.501 nan 8.290 nan 0.000 0.493 119 D N -0.950 119.503 120.400 0.088 0.000 2.362 119 D HA 0.344 4.984 4.640 -0.000 0.000 0.242 119 D C -0.618 175.747 176.300 0.108 0.000 1.132 119 D CA 0.498 54.567 54.000 0.116 0.000 0.907 119 D CB 1.013 41.835 40.800 0.037 0.000 1.195 119 D HN 0.275 nan 8.370 nan 0.000 0.429 120 W N 0.352 121.668 121.300 0.028 0.000 3.021 120 W HA 0.671 5.331 4.660 -0.000 0.000 0.337 120 W C -0.374 176.177 176.519 0.054 0.000 1.171 120 W CA -0.645 56.730 57.345 0.050 0.000 1.060 120 W CB 1.081 30.574 29.460 0.056 0.000 1.472 120 W HN 0.096 nan 8.180 nan 0.000 0.594 121 I N 0.846 121.596 120.570 0.300 0.000 2.918 121 I HA 0.734 4.904 4.170 -0.000 0.000 0.301 121 I C -1.392 174.838 176.117 0.188 0.000 1.312 121 I CA -0.892 60.521 61.300 0.189 0.000 1.007 121 I CB 1.706 39.743 38.000 0.062 0.000 1.281 121 I HN 0.488 nan 8.210 nan 0.000 0.440 122 A N 5.059 127.964 122.820 0.143 0.000 2.572 122 A HA 0.828 5.148 4.320 -0.000 0.000 0.295 122 A C -2.002 175.635 177.584 0.089 0.000 1.072 122 A CA -0.482 51.623 52.037 0.114 0.000 0.691 122 A CB 2.090 21.146 19.000 0.094 0.000 1.291 122 A HN 0.390 nan 8.150 nan 0.000 0.404 123 V N 1.885 121.851 119.914 0.086 0.000 2.462 123 V HA 0.428 4.548 4.120 -0.000 0.000 0.288 123 V C -0.193 175.965 176.094 0.108 0.000 1.020 123 V CA -0.465 61.889 62.300 0.090 0.000 0.857 123 V CB 1.609 33.470 31.823 0.063 0.000 1.013 123 V HN 0.887 nan 8.190 nan 0.000 0.431 124 S N 5.983 121.759 115.700 0.127 0.000 2.525 124 S HA 0.748 5.218 4.470 -0.000 0.000 0.278 124 S C -0.640 174.075 174.600 0.193 0.000 1.234 124 S CA -0.511 57.775 58.200 0.143 0.000 1.058 124 S CB 1.400 64.669 63.200 0.115 0.000 0.983 124 S HN 0.399 nan 8.310 nan 0.000 0.495 125 L N 3.593 124.937 121.223 0.202 0.000 2.376 125 L HA 0.424 4.764 4.340 -0.000 0.000 0.275 125 L C -1.176 175.837 176.870 0.239 0.000 0.987 125 L CA -0.580 54.383 54.840 0.205 0.000 0.828 125 L CB 1.135 43.283 42.059 0.148 0.000 1.249 125 L HN 0.740 nan 8.230 nan 0.000 0.409 126 Y N 3.009 123.338 120.300 0.048 0.000 2.388 126 Y HA 0.766 5.316 4.550 -0.000 0.000 0.328 126 Y C 0.099 175.927 175.900 -0.121 0.000 0.963 126 Y CA -1.284 56.777 58.100 -0.065 0.000 1.240 126 Y CB 1.538 40.010 38.460 0.019 0.000 1.118 126 Y HN 0.583 nan 8.280 nan 0.000 0.484 127 G N 3.445 111.988 108.800 -0.428 0.000 2.461 127 G HA2 0.539 4.499 3.960 -0.000 0.000 0.323 127 G HA3 0.539 4.499 3.960 -0.000 0.000 0.323 127 G C -1.040 173.528 174.900 -0.553 0.000 1.229 127 G CA -0.799 44.043 45.100 -0.430 0.000 0.941 127 G HN 0.722 nan 8.290 nan 0.000 0.477 128 T N -0.959 113.318 114.554 -0.462 0.000 2.863 128 T HA 0.623 4.973 4.350 -0.000 0.000 0.285 128 T C -0.752 173.847 174.700 -0.168 0.000 1.009 128 T CA -0.696 61.203 62.100 -0.335 0.000 0.989 128 T CB 1.768 70.419 68.868 -0.361 0.000 1.004 128 T HN 0.149 nan 8.240 nan 0.000 0.455 129 I N 2.929 123.446 120.570 -0.089 0.000 2.371 129 I HA 0.575 4.745 4.170 -0.000 0.000 0.282 129 I C 0.839 176.938 176.117 -0.029 0.000 1.031 129 I CA -0.095 61.178 61.300 -0.046 0.000 1.180 129 I CB 1.017 39.009 38.000 -0.014 0.000 1.336 129 I HN 1.015 nan 8.210 nan 0.000 0.467 130 G N 3.680 112.458 108.800 -0.038 0.000 2.521 130 G HA2 0.878 4.838 3.960 -0.000 0.000 0.323 130 G HA3 0.878 4.838 3.960 -0.000 0.000 0.323 130 G C -1.091 173.798 174.900 -0.019 0.000 1.211 130 G CA -0.535 44.549 45.100 -0.025 0.000 0.979 130 G HN 0.712 nan 8.290 nan 0.000 0.490 131 A N -0.030 122.782 122.820 -0.013 0.000 2.435 131 A HA 0.867 5.187 4.320 -0.000 0.000 0.296 131 A C -1.520 176.058 177.584 -0.011 0.000 1.147 131 A CA -1.282 50.748 52.037 -0.012 0.000 0.775 131 A CB 1.578 20.573 19.000 -0.008 0.000 1.340 131 A HN 0.410 nan 8.150 nan 0.000 0.427 132 P HA -0.112 nan 4.420 nan 0.000 0.216 132 P C 1.443 178.738 177.300 -0.007 0.000 1.153 132 P CA 1.361 64.455 63.100 -0.009 0.000 0.848 132 P CB 0.109 31.803 31.700 -0.009 0.000 0.787 133 I N -1.055 119.512 120.570 -0.006 0.000 2.315 133 I HA 0.057 4.227 4.170 -0.000 0.000 0.233 133 I C 0.940 177.056 176.117 -0.003 0.000 1.067 133 I CA 0.429 61.726 61.300 -0.004 0.000 1.376 133 I CB -0.315 37.683 38.000 -0.003 0.000 1.143 133 I HN -0.304 nan 8.210 nan 0.000 0.421 134 K N 1.471 121.870 120.400 -0.002 0.000 2.485 134 K HA 0.099 4.419 4.320 -0.000 0.000 0.277 134 K C 0.811 177.410 176.600 -0.002 0.000 0.990 134 K CA 0.988 57.275 56.287 0.000 0.000 0.994 134 K CB 0.895 33.397 32.500 0.003 0.000 0.906 134 K HN 0.432 nan 8.250 nan 0.000 0.488 135 G N 3.783 112.582 108.800 -0.001 0.000 2.556 135 G HA2 -0.040 3.920 3.960 -0.000 0.000 0.215 135 G HA3 -0.040 3.920 3.960 -0.000 0.000 0.215 135 G C -0.206 174.689 174.900 -0.008 0.000 1.258 135 G CA 0.671 45.769 45.100 -0.005 0.000 0.811 135 G HN 0.566 nan 8.290 nan 0.000 0.557 136 L N -0.494 120.726 121.223 -0.004 0.000 2.385 136 L HA 0.614 4.954 4.340 -0.000 0.000 0.273 136 L C 0.529 177.404 176.870 0.009 0.000 0.990 136 L CA -0.540 54.295 54.840 -0.008 0.000 0.821 136 L CB 2.661 44.709 42.059 -0.018 0.000 1.279 136 L HN 0.331 nan 8.230 nan 0.000 0.412 137 E N 1.546 121.760 120.200 0.024 0.000 2.389 137 E HA 0.135 4.485 4.350 -0.000 0.000 0.199 137 E C -0.788 175.896 176.600 0.141 0.000 0.978 137 E CA 0.115 56.552 56.400 0.061 0.000 0.912 137 E CB 0.500 30.229 29.700 0.047 0.000 0.907 137 E HN 0.717 nan 8.360 nan 0.000 0.494 138 H N -1.081 117.965 119.070 -0.040 0.000 3.037 138 H HA 0.334 4.890 4.556 -0.000 0.000 0.336 138 H C -1.578 173.698 175.328 -0.086 0.000 1.323 138 H CA -0.724 55.298 56.048 -0.043 0.000 1.159 138 H CB 1.530 31.267 29.762 -0.042 0.000 1.882 138 H HN -0.105 nan 8.280 nan 0.000 0.535 139 E N 0.936 120.994 120.200 -0.237 0.000 2.248 139 E HA 0.485 4.835 4.350 -0.000 0.000 0.267 139 E C -1.125 175.342 176.600 -0.222 0.000 0.877 139 E CA -0.942 55.314 56.400 -0.240 0.000 0.759 139 E CB 2.318 31.936 29.700 -0.136 0.000 1.182 139 E HN 0.593 nan 8.360 nan 0.000 0.418 140 T N -0.647 113.678 114.554 -0.382 0.000 2.893 140 T HA 0.678 5.028 4.350 -0.000 0.000 0.293 140 T C -0.899 173.506 174.700 -0.493 0.000 1.027 140 T CA -0.700 61.249 62.100 -0.251 0.000 0.988 140 T CB 0.641 69.469 68.868 -0.067 0.000 1.043 140 T HN 0.180 nan 8.240 nan 0.000 0.461 141 F N 0.437 120.479 119.950 0.154 0.000 2.561 141 F HA 0.868 5.395 4.527 -0.000 0.000 0.321 141 F C 0.780 176.648 175.800 0.113 0.000 1.065 141 F CA -0.510 57.582 58.000 0.154 0.000 0.934 141 F CB 2.768 41.836 39.000 0.113 0.000 1.215 141 F HN 1.137 nan 8.300 nan 0.000 0.471 142 G N 0.396 109.370 108.800 0.291 0.000 2.759 142 G HA2 0.609 4.569 3.960 -0.000 0.000 0.297 142 G HA3 0.609 4.569 3.960 -0.000 0.000 0.297 142 G C -2.463 172.537 174.900 0.166 0.000 1.434 142 G CA -0.768 44.447 45.100 0.192 0.000 0.980 142 G HN 0.543 nan 8.290 nan 0.000 0.531 143 V N 0.480 120.472 119.914 0.130 0.000 2.655 143 V HA 0.797 4.917 4.120 -0.000 0.000 0.301 143 V C 0.386 176.539 176.094 0.098 0.000 1.082 143 V CA -0.313 62.051 62.300 0.107 0.000 0.899 143 V CB 1.796 33.670 31.823 0.085 0.000 1.014 143 V HN 1.220 nan 8.190 nan 0.000 0.429 144 G N 4.421 113.280 108.800 0.098 0.000 2.415 144 G HA2 0.832 4.792 3.960 -0.000 0.000 0.327 144 G HA3 0.832 4.792 3.960 -0.000 0.000 0.327 144 G C -1.113 173.857 174.900 0.117 0.000 1.182 144 G CA -0.541 44.623 45.100 0.107 0.000 0.924 144 G HN 0.600 nan 8.290 nan 0.000 0.470 145 I N 2.166 122.821 120.570 0.141 0.000 2.512 145 I HA 0.364 4.534 4.170 -0.000 0.000 0.287 145 I C -0.760 175.489 176.117 0.220 0.000 1.069 145 I CA -0.781 60.632 61.300 0.188 0.000 1.056 145 I CB 2.204 40.315 38.000 0.184 0.000 1.229 145 I HN 0.363 nan 8.210 nan 0.000 0.429 146 N N 3.708 122.525 118.700 0.194 0.000 2.571 146 N HA 0.461 5.201 4.740 -0.000 0.000 0.273 146 N C -1.565 173.850 175.510 -0.159 0.000 1.340 146 N CA -0.643 52.393 53.050 -0.024 0.000 0.789 146 N CB 2.544 40.886 38.487 -0.242 0.000 1.514 146 N HN 0.618 nan 8.380 nan 0.000 0.499 147 H N 0.005 118.619 119.070 -0.761 0.000 2.529 147 H HA 0.436 4.992 4.556 -0.000 0.000 0.348 147 H C -0.186 174.769 175.328 -0.623 0.000 1.152 147 H CA -0.482 54.776 56.048 -1.316 0.000 1.202 147 H CB 1.366 29.924 29.762 -2.007 0.000 1.562 147 H HN 0.311 nan 8.280 nan 0.000 0.515 148 I N 0.000 120.246 120.570 -0.539 0.000 2.984 148 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 148 I CA 0.000 61.070 61.300 -0.383 0.000 1.566 148 I CB 0.000 37.877 38.000 -0.204 0.000 1.214 148 I HN 0.000 nan 8.210 nan 0.000 0.494