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 3b9u_1_A DATA FIRST_RESID 7 DATA SEQUENCE NYKKPKLLYC SNGGHFLRIN PNGTVDGTRD RSDQHIQLQL SAESVGEVYI DATA SEQUENCE KSTETGQYLA MDTDGLLYGS QTPNEECLFL ERLEENGYNT YISKKHAEKN DATA SEQUENCE WFVGLKKNGS CKRGPRTHYG QKAILFLPLP VS 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 N HA 0.000 nan 4.740 nan 0.000 0.220 7 N C 0.000 175.410 175.510 -0.167 0.000 1.280 7 N CA 0.000 52.918 53.050 -0.220 0.000 0.885 7 N CB 0.000 38.337 38.487 -0.250 0.000 1.341 8 Y N 0.472 120.808 120.300 0.060 0.000 2.458 8 Y HA 0.432 4.982 4.550 0.000 0.000 0.256 8 Y C 2.041 177.973 175.900 0.054 0.000 1.159 8 Y CA -0.584 57.556 58.100 0.066 0.000 1.261 8 Y CB 0.236 38.744 38.460 0.080 0.000 1.119 8 Y HN 0.041 nan 8.280 nan 0.000 0.524 9 K N 1.481 121.969 120.400 0.146 0.000 2.063 9 K HA -0.109 4.211 4.320 0.000 0.000 0.208 9 K C 0.129 176.778 176.600 0.083 0.000 1.048 9 K CA 1.423 57.770 56.287 0.100 0.000 0.928 9 K CB 0.040 32.575 32.500 0.057 0.000 0.713 9 K HN 0.113 nan 8.250 nan 0.000 0.442 10 K N 0.556 121.001 120.400 0.075 0.000 2.221 10 K HA 0.341 4.661 4.320 0.000 0.000 0.243 10 K C -2.530 174.109 176.600 0.065 0.000 0.968 10 K CA -2.401 53.919 56.287 0.056 0.000 0.846 10 K CB 1.468 33.990 32.500 0.036 0.000 1.141 10 K HN -0.024 nan 8.250 nan 0.000 0.434 11 P HA 0.060 nan 4.420 nan 0.000 0.272 11 P C -1.226 176.099 177.300 0.042 0.000 1.240 11 P CA -0.115 63.008 63.100 0.037 0.000 0.791 11 P CB 0.660 32.366 31.700 0.010 0.000 0.978 12 K N 0.074 120.502 120.400 0.047 0.000 2.507 12 K HA 0.646 4.966 4.320 0.000 0.000 0.284 12 K C -0.995 175.644 176.600 0.064 0.000 1.038 12 K CA -1.099 55.224 56.287 0.060 0.000 0.903 12 K CB 0.931 33.488 32.500 0.096 0.000 1.531 12 K HN 0.200 nan 8.250 nan 0.000 0.430 13 L N 1.190 122.476 121.223 0.105 0.000 2.331 13 L HA 0.519 4.859 4.340 0.000 0.000 0.275 13 L C -0.665 176.371 176.870 0.276 0.000 1.022 13 L CA -1.187 53.756 54.840 0.172 0.000 0.812 13 L CB 1.315 43.482 42.059 0.181 0.000 1.257 13 L HN 0.387 nan 8.230 nan 0.000 0.435 14 L N 2.751 124.161 121.223 0.311 0.000 2.295 14 L HA 0.358 4.698 4.340 0.000 0.000 0.281 14 L C -1.043 176.155 176.870 0.547 0.000 1.018 14 L CA -0.504 54.554 54.840 0.364 0.000 0.841 14 L CB 1.098 43.214 42.059 0.095 0.000 1.218 14 L HN 0.456 nan 8.230 nan 0.000 0.424 15 Y N 3.788 124.314 120.300 0.377 0.000 2.327 15 Y HA 0.285 4.835 4.550 0.000 0.000 0.336 15 Y C -0.098 175.801 175.900 -0.002 0.000 1.035 15 Y CA -0.438 57.724 58.100 0.104 0.000 1.165 15 Y CB 1.224 39.694 38.460 0.017 0.000 1.181 15 Y HN 0.583 nan 8.280 nan 0.000 0.494 16 C N 6.599 125.427 119.300 -0.785 0.000 2.285 16 C HA 0.300 4.761 4.460 0.000 0.000 0.335 16 C C 1.437 175.824 174.990 -1.006 0.000 1.267 16 C CA 0.184 58.620 59.018 -0.971 0.000 1.762 16 C CB -0.949 26.279 27.740 -0.852 0.000 2.365 16 C HN 1.039 nan 8.230 nan 0.000 0.527 17 S N 4.105 119.386 115.700 -0.698 0.000 2.555 17 S HA -0.134 4.336 4.470 0.000 0.000 0.230 17 S C 1.515 175.898 174.600 -0.362 0.000 0.978 17 S CA 1.233 59.182 58.200 -0.420 0.000 0.934 17 S CB -0.415 62.615 63.200 -0.283 0.000 0.766 17 S HN 0.878 nan 8.310 nan 0.000 0.533 18 N N 2.691 121.148 118.700 -0.405 0.000 2.062 18 N HA 0.012 4.752 4.740 0.000 0.000 0.191 18 N C 1.560 176.960 175.510 -0.185 0.000 1.042 18 N CA 1.934 54.823 53.050 -0.269 0.000 0.845 18 N CB -0.862 37.468 38.487 -0.262 0.000 1.024 18 N HN 0.497 nan 8.380 nan 0.000 0.424 19 G N -2.685 106.021 108.800 -0.156 0.000 3.228 19 G HA2 0.357 4.317 3.960 0.000 0.000 0.245 19 G HA3 0.357 4.317 3.960 0.000 0.000 0.245 19 G C 0.434 175.101 174.900 -0.388 0.000 1.051 19 G CA 0.193 45.227 45.100 -0.111 0.000 0.809 19 G HN 0.624 nan 8.290 nan 0.000 0.531 20 G N 0.322 108.828 108.800 -0.491 0.000 2.248 20 G HA2 -0.218 3.742 3.960 0.000 0.000 0.263 20 G HA3 -0.218 3.742 3.960 0.000 0.000 0.263 20 G C -0.255 174.182 174.900 -0.772 0.000 1.082 20 G CA 0.057 44.790 45.100 -0.610 0.000 0.863 20 G HN 0.723 nan 8.290 nan 0.000 0.495 21 H N -1.432 117.259 119.070 -0.633 0.000 2.529 21 H HA 0.680 5.236 4.556 0.000 0.000 0.348 21 H C -0.162 174.890 175.328 -0.460 0.000 1.152 21 H CA -0.664 55.142 56.048 -0.402 0.000 1.202 21 H CB 0.967 30.612 29.762 -0.195 0.000 1.562 21 H HN 0.151 nan 8.280 nan 0.000 0.515 22 F N 1.703 121.766 119.950 0.188 0.000 2.408 22 F HA 0.166 4.693 4.527 0.000 0.000 0.344 22 F C 0.055 175.955 175.800 0.167 0.000 1.112 22 F CA -0.922 57.198 58.000 0.200 0.000 1.096 22 F CB 0.681 39.791 39.000 0.184 0.000 1.129 22 F HN 0.295 nan 8.300 nan 0.000 0.486 23 L N 4.745 126.159 121.223 0.317 0.000 2.499 23 L HA 0.181 4.521 4.340 0.000 0.000 0.273 23 L C 0.023 176.972 176.870 0.132 0.000 1.195 23 L CA 0.473 55.416 54.840 0.171 0.000 0.882 23 L CB 0.038 42.118 42.059 0.037 0.000 1.133 23 L HN 0.706 nan 8.230 nan 0.000 0.483 24 R N 5.493 126.048 120.500 0.091 0.000 2.561 24 R HA 0.590 4.930 4.340 0.000 0.000 0.297 24 R C -1.418 174.904 176.300 0.037 0.000 0.969 24 R CA -0.640 55.513 56.100 0.087 0.000 0.879 24 R CB 1.009 31.380 30.300 0.117 0.000 1.178 24 R HN 0.740 nan 8.270 nan 0.000 0.445 25 I N 4.678 125.268 120.570 0.035 0.000 2.359 25 I HA 0.240 4.410 4.170 0.000 0.000 0.284 25 I C -0.247 175.855 176.117 -0.026 0.000 1.018 25 I CA -0.863 60.436 61.300 -0.001 0.000 1.173 25 I CB 1.286 39.275 38.000 -0.018 0.000 1.326 25 I HN 0.517 nan 8.210 nan 0.000 0.462 26 N N 8.486 127.142 118.700 -0.072 0.000 2.503 26 N HA 0.157 4.897 4.740 0.000 0.000 0.267 26 N C -1.509 173.893 175.510 -0.181 0.000 1.214 26 N CA -1.183 51.749 53.050 -0.196 0.000 0.959 26 N CB 0.929 39.337 38.487 -0.133 0.000 1.142 26 N HN 0.334 nan 8.380 nan 0.000 0.455 27 P HA -0.162 nan 4.420 nan 0.000 0.217 27 P C 0.592 177.854 177.300 -0.063 0.000 1.148 27 P CA 1.430 64.447 63.100 -0.138 0.000 0.828 27 P CB 0.097 31.712 31.700 -0.142 0.000 0.783 28 N N -0.737 117.925 118.700 -0.064 0.000 2.521 28 N HA 0.027 4.767 4.740 0.000 0.000 0.188 28 N C 1.372 176.885 175.510 0.005 0.000 1.146 28 N CA 0.963 53.999 53.050 -0.024 0.000 0.893 28 N CB -1.035 37.438 38.487 -0.025 0.000 0.975 28 N HN 0.262 nan 8.380 nan 0.000 0.451 29 G N -0.808 108.000 108.800 0.012 0.000 2.195 29 G HA2 -0.292 3.668 3.960 0.000 0.000 0.246 29 G HA3 -0.292 3.668 3.960 0.000 0.000 0.246 29 G C 0.223 175.174 174.900 0.085 0.000 0.984 29 G CA 0.483 45.623 45.100 0.067 0.000 0.633 29 G HN 0.825 nan 8.290 nan 0.000 0.525 30 T N -1.377 113.201 114.554 0.039 0.000 2.882 30 T HA 0.669 5.019 4.350 0.000 0.000 0.287 30 T C -0.053 174.663 174.700 0.027 0.000 1.014 30 T CA -0.163 61.963 62.100 0.043 0.000 1.049 30 T CB 2.653 71.530 68.868 0.015 0.000 1.001 30 T HN 0.868 nan 8.240 nan 0.000 0.525 31 V N 3.334 123.266 119.914 0.031 0.000 2.588 31 V HA 0.621 4.741 4.120 0.000 0.000 0.304 31 V C -0.697 175.395 176.094 -0.002 0.000 1.042 31 V CA -0.599 61.706 62.300 0.008 0.000 0.877 31 V CB 1.597 33.420 31.823 0.001 0.000 0.996 31 V HN 1.241 nan 8.190 nan 0.000 0.425 32 D N 3.000 123.397 120.400 -0.005 0.000 3.236 32 D HA 0.649 5.289 4.640 0.000 0.000 0.325 32 D C -0.176 176.118 176.300 -0.009 0.000 1.352 32 D CA -0.206 53.779 54.000 -0.025 0.000 0.979 32 D CB 1.462 42.243 40.800 -0.032 0.000 1.410 32 D HN 0.732 nan 8.370 nan 0.000 0.588 33 G N -1.796 106.972 108.800 -0.053 0.000 2.574 33 G HA2 0.556 4.516 3.960 0.000 0.000 0.299 33 G HA3 0.556 4.516 3.960 0.000 0.000 0.299 33 G C -1.400 173.587 174.900 0.145 0.000 1.298 33 G CA -0.525 44.590 45.100 0.024 0.000 0.952 33 G HN 0.538 nan 8.290 nan 0.000 0.477 34 T N -0.875 113.868 114.554 0.316 0.000 2.909 34 T HA 0.411 4.761 4.350 0.000 0.000 0.299 34 T C 0.720 175.633 174.700 0.355 0.000 1.073 34 T CA -0.666 61.638 62.100 0.341 0.000 0.999 34 T CB 1.617 70.630 68.868 0.242 0.000 1.098 34 T HN 0.394 nan 8.240 nan 0.000 0.477 35 R N 1.307 121.939 120.500 0.219 0.000 2.297 35 R HA 0.099 4.439 4.340 0.000 0.000 0.197 35 R C -0.193 176.281 176.300 0.290 0.000 0.943 35 R CA 0.029 56.201 56.100 0.119 0.000 1.038 35 R CB 0.111 30.390 30.300 -0.035 0.000 0.957 35 R HN 0.510 nan 8.270 nan 0.000 0.484 36 D N 1.090 121.652 120.400 0.269 0.000 2.393 36 D HA 0.015 4.656 4.640 0.000 0.000 0.232 36 D C 0.847 177.225 176.300 0.129 0.000 1.192 36 D CA -0.054 54.056 54.000 0.184 0.000 0.882 36 D CB 0.681 41.548 40.800 0.113 0.000 1.038 36 D HN -0.123 nan 8.370 nan 0.000 0.499 37 R N 2.027 122.561 120.500 0.057 0.000 2.293 37 R HA -0.107 4.233 4.340 0.000 0.000 0.219 37 R C 1.488 177.636 176.300 -0.252 0.000 1.091 37 R CA 1.245 57.136 56.100 -0.350 0.000 1.004 37 R CB 0.143 30.277 30.300 -0.277 0.000 0.865 37 R HN 0.445 nan 8.270 nan 0.000 0.469 38 S N -0.715 114.922 115.700 -0.105 0.000 2.575 38 S HA -0.026 4.444 4.470 0.000 0.000 0.215 38 S C 0.435 174.990 174.600 -0.076 0.000 0.966 38 S CA -0.405 57.743 58.200 -0.086 0.000 0.911 38 S CB 0.074 63.247 63.200 -0.045 0.000 0.780 38 S HN 0.193 nan 8.310 nan 0.000 0.514 39 D N 1.684 122.051 120.400 -0.055 0.000 2.488 39 D HA -0.012 4.628 4.640 0.000 0.000 0.238 39 D C 0.666 176.908 176.300 -0.098 0.000 1.138 39 D CA 0.267 54.252 54.000 -0.025 0.000 0.873 39 D CB 0.788 41.619 40.800 0.053 0.000 1.183 39 D HN 0.294 nan 8.370 nan 0.000 0.458 40 Q N 1.981 121.669 119.800 -0.187 0.000 2.378 40 Q HA -0.093 4.247 4.340 0.000 0.000 0.205 40 Q C 0.719 176.469 176.000 -0.417 0.000 0.954 40 Q CA 0.787 56.391 55.803 -0.331 0.000 0.901 40 Q CB 0.181 28.662 28.738 -0.427 0.000 0.981 40 Q HN 0.592 nan 8.270 nan 0.000 0.483 41 H N -0.092 118.970 119.070 -0.014 0.000 2.517 41 H HA 0.118 4.674 4.556 0.000 0.000 0.282 41 H C 1.619 176.943 175.328 -0.006 0.000 1.023 41 H CA 0.200 56.241 56.048 -0.011 0.000 1.169 41 H CB 0.254 30.016 29.762 -0.001 0.000 1.454 41 H HN 0.310 nan 8.280 nan 0.000 0.556 42 I N -2.241 118.353 120.570 0.040 0.000 4.018 42 I HA 0.193 4.363 4.170 0.000 0.000 0.337 42 I C 0.001 176.119 176.117 0.002 0.000 1.327 42 I CA -0.239 61.089 61.300 0.047 0.000 1.100 42 I CB 0.260 38.297 38.000 0.062 0.000 1.025 42 I HN -0.177 nan 8.210 nan 0.000 0.396 43 Q N 2.972 122.752 119.800 -0.033 0.000 2.307 43 Q HA 0.584 4.924 4.340 0.000 0.000 0.259 43 Q C -1.049 174.934 176.000 -0.029 0.000 0.998 43 Q CA 0.023 55.803 55.803 -0.038 0.000 0.923 43 Q CB 1.757 30.460 28.738 -0.058 0.000 1.196 43 Q HN 0.457 nan 8.270 nan 0.000 0.416 44 L N 2.249 123.461 121.223 -0.018 0.000 2.362 44 L HA 0.434 4.774 4.340 0.000 0.000 0.271 44 L C -0.503 176.360 176.870 -0.012 0.000 1.002 44 L CA -1.011 53.810 54.840 -0.032 0.000 0.818 44 L CB 1.884 43.915 42.059 -0.047 0.000 1.298 44 L HN 0.473 nan 8.230 nan 0.000 0.420 45 Q N 2.418 122.204 119.800 -0.023 0.000 2.340 45 Q HA 0.540 4.880 4.340 0.000 0.000 0.259 45 Q C -1.457 174.560 176.000 0.027 0.000 0.964 45 Q CA -0.360 55.451 55.803 0.013 0.000 0.900 45 Q CB 1.345 30.083 28.738 -0.000 0.000 1.228 45 Q HN 0.438 nan 8.270 nan 0.000 0.449 46 L N 2.797 124.056 121.223 0.060 0.000 2.325 46 L HA 0.675 5.015 4.340 0.000 0.000 0.279 46 L C -0.349 176.482 176.870 -0.065 0.000 1.054 46 L CA 0.187 55.031 54.840 0.006 0.000 0.804 46 L CB 1.785 43.883 42.059 0.066 0.000 1.200 46 L HN 0.843 nan 8.230 nan 0.000 0.436 47 S N 1.387 116.983 115.700 -0.173 0.000 2.556 47 S HA 0.955 5.425 4.470 0.000 0.000 0.271 47 S C -1.073 173.358 174.600 -0.280 0.000 1.135 47 S CA -0.650 57.446 58.200 -0.174 0.000 0.858 47 S CB 1.954 65.194 63.200 0.066 0.000 1.114 47 S HN 0.811 nan 8.310 nan 0.000 0.468 48 A N 1.672 124.358 122.820 -0.223 0.000 2.335 48 A HA 0.698 5.018 4.320 0.000 0.000 0.304 48 A C 0.736 178.354 177.584 0.056 0.000 1.118 48 A CA -0.631 51.343 52.037 -0.105 0.000 0.757 48 A CB 1.095 20.049 19.000 -0.077 0.000 1.188 48 A HN 0.925 nan 8.150 nan 0.000 0.460 49 E N 1.574 121.821 120.200 0.078 0.000 2.216 49 E HA 0.098 4.448 4.350 0.000 0.000 0.192 49 E C 0.463 177.098 176.600 0.058 0.000 0.973 49 E CA 1.018 57.474 56.400 0.093 0.000 0.851 49 E CB 0.093 29.877 29.700 0.140 0.000 0.804 49 E HN 0.367 nan 8.360 nan 0.000 0.477 50 S N 0.222 115.942 115.700 0.033 0.000 2.548 50 S HA 0.412 4.882 4.470 0.000 0.000 0.286 50 S C -0.932 173.691 174.600 0.039 0.000 1.098 50 S CA -0.646 57.571 58.200 0.027 0.000 0.930 50 S CB 1.849 65.049 63.200 0.000 0.000 1.070 50 S HN 0.143 nan 8.310 nan 0.000 0.480 51 V N 5.101 125.046 119.914 0.052 0.000 2.584 51 V HA 0.395 4.515 4.120 0.000 0.000 0.303 51 V C 1.421 177.553 176.094 0.063 0.000 1.035 51 V CA 2.182 64.526 62.300 0.073 0.000 1.172 51 V CB -0.067 31.791 31.823 0.058 0.000 0.896 51 V HN 1.611 nan 8.190 nan 0.000 0.486 52 G N 4.363 113.223 108.800 0.100 0.000 2.184 52 G HA2 -0.230 3.730 3.960 0.000 0.000 0.264 52 G HA3 -0.230 3.730 3.960 0.000 0.000 0.264 52 G C 0.015 174.950 174.900 0.059 0.000 0.975 52 G CA 0.484 45.637 45.100 0.087 0.000 0.642 52 G HN 0.833 nan 8.290 nan 0.000 0.536 53 E N -0.066 120.146 120.200 0.020 0.000 2.165 53 E HA 0.556 4.906 4.350 0.000 0.000 0.266 53 E C 0.082 176.617 176.600 -0.109 0.000 0.889 53 E CA -0.520 55.850 56.400 -0.050 0.000 0.756 53 E CB 2.602 32.239 29.700 -0.106 0.000 1.131 53 E HN 0.710 nan 8.360 nan 0.000 0.411 54 V N 0.155 120.010 119.914 -0.099 0.000 3.001 54 V HA 0.579 4.699 4.120 0.000 0.000 0.314 54 V C -1.205 174.775 176.094 -0.189 0.000 1.099 54 V CA -0.884 61.324 62.300 -0.153 0.000 0.989 54 V CB 1.107 32.893 31.823 -0.062 0.000 1.040 54 V HN 0.512 nan 8.190 nan 0.000 0.434 55 Y N 1.810 122.122 120.300 0.020 0.000 2.409 55 Y HA 0.759 5.309 4.550 0.000 0.000 0.339 55 Y C 0.065 176.021 175.900 0.095 0.000 1.033 55 Y CA -0.942 57.229 58.100 0.119 0.000 1.094 55 Y CB 2.019 40.550 38.460 0.119 0.000 1.210 55 Y HN 0.571 nan 8.280 nan 0.000 0.456 56 I N 3.854 124.590 120.570 0.276 0.000 2.420 56 I HA 0.304 4.474 4.170 0.000 0.000 0.282 56 I C -0.623 175.516 176.117 0.037 0.000 1.019 56 I CA -0.631 60.695 61.300 0.043 0.000 1.130 56 I CB 1.156 39.050 38.000 -0.177 0.000 1.262 56 I HN 0.405 nan 8.210 nan 0.000 0.454 57 K N 4.318 124.684 120.400 -0.058 0.000 2.221 57 K HA 0.409 4.729 4.320 0.000 0.000 0.258 57 K C -0.176 176.299 176.600 -0.209 0.000 0.944 57 K CA -0.435 55.676 56.287 -0.293 0.000 0.823 57 K CB 1.892 34.070 32.500 -0.538 0.000 1.113 57 K HN 0.497 nan 8.250 nan 0.000 0.431 58 S N 2.233 117.805 115.700 -0.212 0.000 2.481 58 S HA -0.018 4.453 4.470 0.000 0.000 0.282 58 S C 1.311 175.842 174.600 -0.115 0.000 1.243 58 S CA -0.007 58.124 58.200 -0.115 0.000 1.078 58 S CB 0.469 63.627 63.200 -0.070 0.000 0.916 58 S HN 0.735 nan 8.310 nan 0.000 0.495 59 T N 2.298 116.804 114.554 -0.079 0.000 2.867 59 T HA -0.081 4.269 4.350 0.000 0.000 0.268 59 T C 1.447 176.114 174.700 -0.054 0.000 1.057 59 T CA 1.248 63.307 62.100 -0.069 0.000 1.136 59 T CB -0.375 68.462 68.868 -0.053 0.000 0.874 59 T HN 0.648 nan 8.240 nan 0.000 0.466 60 E N 1.731 121.907 120.200 -0.039 0.000 2.152 60 E HA -0.050 4.300 4.350 0.000 0.000 0.192 60 E C 2.118 178.732 176.600 0.023 0.000 0.983 60 E CA 1.559 57.947 56.400 -0.020 0.000 0.818 60 E CB -0.214 29.453 29.700 -0.056 0.000 0.758 60 E HN 0.793 nan 8.360 nan 0.000 0.467 61 T N -5.323 109.245 114.554 0.022 0.000 2.975 61 T HA 0.344 4.694 4.350 0.000 0.000 0.261 61 T C 1.497 176.177 174.700 -0.032 0.000 0.984 61 T CA 0.435 62.545 62.100 0.017 0.000 0.911 61 T CB 0.614 69.504 68.868 0.036 0.000 1.127 61 T HN 0.241 nan 8.240 nan 0.000 0.514 62 G N 1.595 110.343 108.800 -0.087 0.000 2.179 62 G HA2 -0.266 3.694 3.960 0.000 0.000 0.260 62 G HA3 -0.266 3.694 3.960 0.000 0.000 0.260 62 G C -0.097 174.656 174.900 -0.245 0.000 0.977 62 G CA 0.258 45.264 45.100 -0.156 0.000 0.641 62 G HN 0.719 nan 8.290 nan 0.000 0.533 63 Q N -0.598 119.099 119.800 -0.170 0.000 2.340 63 Q HA 0.555 4.895 4.340 0.000 0.000 0.249 63 Q C -0.525 175.318 176.000 -0.263 0.000 0.957 63 Q CA -0.269 55.461 55.803 -0.122 0.000 0.882 63 Q CB 0.741 29.464 28.738 -0.024 0.000 1.235 63 Q HN 0.433 nan 8.270 nan 0.000 0.439 64 Y N 0.781 121.076 120.300 -0.009 0.000 2.323 64 Y HA 0.233 4.783 4.550 0.000 0.000 0.331 64 Y C 0.011 175.891 175.900 -0.034 0.000 1.092 64 Y CA -0.919 57.183 58.100 0.003 0.000 1.150 64 Y CB 0.825 39.309 38.460 0.040 0.000 1.200 64 Y HN 0.510 nan 8.280 nan 0.000 0.472 65 L N 3.273 124.561 121.223 0.108 0.000 2.490 65 L HA 0.479 4.819 4.340 0.000 0.000 0.274 65 L C -0.174 176.777 176.870 0.135 0.000 1.201 65 L CA 0.445 55.289 54.840 0.007 0.000 0.869 65 L CB -0.252 41.722 42.059 -0.141 0.000 1.123 65 L HN 0.744 nan 8.230 nan 0.000 0.484 66 A N 6.142 128.905 122.820 -0.095 0.000 2.594 66 A HA 0.753 5.073 4.320 0.000 0.000 0.291 66 A C -1.201 176.358 177.584 -0.041 0.000 1.105 66 A CA -0.696 51.245 52.037 -0.159 0.000 0.694 66 A CB 1.418 19.960 19.000 -0.763 0.000 1.291 66 A HN 0.768 nan 8.150 nan 0.000 0.410 67 M N 2.119 121.841 119.600 0.203 0.000 2.259 67 M HA 0.431 4.911 4.480 0.000 0.000 0.304 67 M C -1.100 175.495 176.300 0.491 0.000 1.019 67 M CA -0.612 54.908 55.300 0.367 0.000 0.922 67 M CB 1.395 34.249 32.600 0.423 0.000 1.600 67 M HN 0.969 nan 8.290 nan 0.000 0.433 68 D N 2.335 123.030 120.400 0.491 0.000 2.447 68 D HA 0.149 4.789 4.640 0.000 0.000 0.265 68 D C 0.931 177.402 176.300 0.286 0.000 1.250 68 D CA 0.110 54.326 54.000 0.360 0.000 1.046 68 D CB 0.291 41.167 40.800 0.127 0.000 1.095 68 D HN 0.706 nan 8.370 nan 0.000 0.555 69 T N -3.929 110.762 114.554 0.227 0.000 3.098 69 T HA -0.059 4.291 4.350 0.000 0.000 0.266 69 T C 0.509 175.325 174.700 0.194 0.000 1.145 69 T CA 0.628 62.867 62.100 0.232 0.000 1.092 69 T CB -0.219 68.762 68.868 0.189 0.000 0.908 69 T HN 0.347 nan 8.240 nan 0.000 0.526 70 D N 0.698 121.134 120.400 0.060 0.000 2.395 70 D HA 0.278 4.918 4.640 0.000 0.000 0.213 70 D C 1.542 177.628 176.300 -0.356 0.000 1.110 70 D CA 0.537 54.497 54.000 -0.066 0.000 0.835 70 D CB 0.393 41.165 40.800 -0.046 0.000 0.965 70 D HN 0.567 nan 8.370 nan 0.000 0.505 71 G N 1.492 110.051 108.800 -0.402 0.000 2.159 71 G HA2 -0.275 3.685 3.960 0.000 0.000 0.256 71 G HA3 -0.275 3.685 3.960 0.000 0.000 0.256 71 G C 0.121 174.889 174.900 -0.220 0.000 0.977 71 G CA 0.138 44.873 45.100 -0.608 0.000 0.652 71 G HN 0.314 nan 8.290 nan 0.000 0.531 72 L N 1.283 122.467 121.223 -0.064 0.000 2.305 72 L HA 0.718 5.058 4.340 0.000 0.000 0.281 72 L C 0.672 177.635 176.870 0.154 0.000 1.085 72 L CA -0.742 54.110 54.840 0.020 0.000 0.813 72 L CB 0.777 42.847 42.059 0.020 0.000 1.157 72 L HN 0.160 nan 8.230 nan 0.000 0.436 73 L N 6.087 127.383 121.223 0.122 0.000 2.417 73 L HA 0.331 4.671 4.340 0.000 0.000 0.268 73 L C -0.653 176.339 176.870 0.204 0.000 1.158 73 L CA -0.196 54.727 54.840 0.138 0.000 0.819 73 L CB 0.446 42.529 42.059 0.040 0.000 1.112 73 L HN 0.743 nan 8.230 nan 0.000 0.458 74 Y N 0.076 120.421 120.300 0.074 0.000 2.705 74 Y HA 0.747 5.297 4.550 0.000 0.000 0.332 74 Y C -0.295 175.650 175.900 0.074 0.000 1.221 74 Y CA -1.506 56.628 58.100 0.057 0.000 1.059 74 Y CB 1.146 39.639 38.460 0.056 0.000 1.298 74 Y HN 0.452 nan 8.280 nan 0.000 0.459 75 G N 0.847 109.714 108.800 0.112 0.000 2.322 75 G HA2 0.456 4.416 3.960 0.000 0.000 0.309 75 G HA3 0.456 4.416 3.960 0.000 0.000 0.309 75 G C -1.224 173.760 174.900 0.140 0.000 1.121 75 G CA -0.569 44.550 45.100 0.031 0.000 0.886 75 G HN 0.701 nan 8.290 nan 0.000 0.447 76 S N 1.518 117.255 115.700 0.063 0.000 2.475 76 S HA 0.232 4.702 4.470 0.000 0.000 0.298 76 S C 1.144 175.868 174.600 0.206 0.000 1.119 76 S CA -0.600 57.717 58.200 0.195 0.000 1.085 76 S CB 1.648 64.935 63.200 0.145 0.000 1.028 76 S HN 0.638 nan 8.310 nan 0.000 0.489 77 Q N 1.674 121.582 119.800 0.181 0.000 2.224 77 Q HA 0.008 4.348 4.340 0.000 0.000 0.203 77 Q C 0.520 176.634 176.000 0.191 0.000 0.970 77 Q CA 0.875 56.770 55.803 0.153 0.000 0.865 77 Q CB 0.109 28.909 28.738 0.104 0.000 0.922 77 Q HN 0.638 nan 8.270 nan 0.000 0.445 78 T N 0.926 115.571 114.554 0.151 0.000 2.885 78 T HA 0.309 4.659 4.350 0.000 0.000 0.285 78 T C -2.718 171.924 174.700 -0.097 0.000 1.019 78 T CA -2.574 59.555 62.100 0.049 0.000 1.010 78 T CB 1.566 70.441 68.868 0.012 0.000 1.022 78 T HN -0.128 nan 8.240 nan 0.000 0.466 79 P HA 0.251 nan 4.420 nan 0.000 0.241 79 P C -1.007 176.115 177.300 -0.297 0.000 1.780 79 P CA -0.486 62.152 63.100 -0.769 0.000 1.111 79 P CB -0.352 30.353 31.700 -1.658 0.000 1.852 80 N N 0.460 119.110 118.700 -0.084 0.000 2.643 80 N HA 0.101 4.841 4.740 0.000 0.000 0.305 80 N C 1.145 176.672 175.510 0.029 0.000 1.283 80 N CA -0.840 52.203 53.050 -0.011 0.000 0.946 80 N CB 0.275 38.763 38.487 0.003 0.000 1.149 80 N HN 0.110 nan 8.380 nan 0.000 0.600 81 E N -0.736 119.459 120.200 -0.009 0.000 2.160 81 E HA -0.243 4.107 4.350 0.000 0.000 0.195 81 E C 0.374 176.909 176.600 -0.108 0.000 0.991 81 E CA 1.245 57.609 56.400 -0.061 0.000 0.810 81 E CB -0.004 29.652 29.700 -0.072 0.000 0.742 81 E HN 0.570 nan 8.360 nan 0.000 0.466 82 E N -0.910 119.261 120.200 -0.048 0.000 2.482 82 E HA -0.057 4.293 4.350 0.000 0.000 0.196 82 E C 1.080 177.603 176.600 -0.128 0.000 1.047 82 E CA 0.395 56.769 56.400 -0.044 0.000 0.869 82 E CB 0.107 29.882 29.700 0.124 0.000 0.836 82 E HN 0.280 nan 8.360 nan 0.000 0.520 83 C N 0.126 119.371 119.300 -0.092 0.000 2.906 83 C HA 0.317 4.777 4.460 0.000 0.000 0.274 83 C C 0.647 175.528 174.990 -0.182 0.000 1.257 83 C CA -0.675 58.343 59.018 -0.000 0.000 1.695 83 C CB -0.734 27.125 27.740 0.197 0.000 1.958 83 C HN 0.242 nan 8.230 nan 0.000 0.619 84 L N 1.283 122.231 121.223 -0.458 0.000 2.305 84 L HA 0.468 4.808 4.340 0.000 0.000 0.281 84 L C -0.723 175.721 176.870 -0.711 0.000 1.085 84 L CA 0.154 54.648 54.840 -0.577 0.000 0.813 84 L CB 0.694 42.459 42.059 -0.490 0.000 1.157 84 L HN 0.145 nan 8.230 nan 0.000 0.436 85 F N 2.977 122.840 119.950 -0.145 0.000 2.546 85 F HA 0.466 4.993 4.527 0.000 0.000 0.320 85 F C -0.178 175.632 175.800 0.016 0.000 1.076 85 F CA -0.685 57.312 58.000 -0.005 0.000 0.928 85 F CB 1.656 40.714 39.000 0.098 0.000 1.189 85 F HN 0.138 nan 8.300 nan 0.000 0.465 86 L N 2.430 123.762 121.223 0.181 0.000 2.261 86 L HA 0.332 4.672 4.340 0.000 0.000 0.289 86 L C 0.038 176.983 176.870 0.125 0.000 1.059 86 L CA -0.291 54.609 54.840 0.100 0.000 0.816 86 L CB 0.873 42.950 42.059 0.031 0.000 1.191 86 L HN 0.642 nan 8.230 nan 0.000 0.431 87 E N 5.020 125.277 120.200 0.096 0.000 2.229 87 E HA 0.299 4.649 4.350 0.000 0.000 0.283 87 E C -0.859 175.711 176.600 -0.049 0.000 1.030 87 E CA -0.729 55.626 56.400 -0.075 0.000 0.836 87 E CB 0.749 30.505 29.700 0.093 0.000 1.068 87 E HN 0.414 nan 8.360 nan 0.000 0.401 88 R N 3.756 124.194 120.500 -0.104 0.000 2.628 88 R HA 0.351 4.691 4.340 0.000 0.000 0.288 88 R C -0.999 175.308 176.300 0.010 0.000 0.980 88 R CA -1.151 54.953 56.100 0.006 0.000 0.891 88 R CB 1.289 31.637 30.300 0.079 0.000 1.188 88 R HN 0.511 nan 8.270 nan 0.000 0.450 89 L N 3.005 124.255 121.223 0.045 0.000 2.255 89 L HA 0.294 4.634 4.340 0.000 0.000 0.289 89 L C 0.068 176.992 176.870 0.088 0.000 1.046 89 L CA -0.007 54.870 54.840 0.060 0.000 0.816 89 L CB 0.647 42.736 42.059 0.049 0.000 1.197 89 L HN 0.357 nan 8.230 nan 0.000 0.427 90 E N 3.248 123.518 120.200 0.117 0.000 2.371 90 E HA 0.052 4.402 4.350 0.000 0.000 0.257 90 E C 0.898 177.565 176.600 0.112 0.000 1.134 90 E CA -0.206 56.282 56.400 0.147 0.000 0.919 90 E CB 0.630 30.428 29.700 0.163 0.000 1.025 90 E HN 0.661 nan 8.360 nan 0.000 0.438 91 E N 1.780 122.050 120.200 0.118 0.000 2.153 91 E HA -0.235 4.115 4.350 0.000 0.000 0.194 91 E C 0.762 177.401 176.600 0.065 0.000 0.988 91 E CA 1.405 57.854 56.400 0.083 0.000 0.811 91 E CB -0.609 29.144 29.700 0.088 0.000 0.746 91 E HN 0.490 nan 8.360 nan 0.000 0.466 92 N N 0.592 119.346 118.700 0.090 0.000 2.571 92 N HA 0.039 4.779 4.740 0.000 0.000 0.189 92 N C 1.341 176.849 175.510 -0.003 0.000 1.154 92 N CA 1.088 54.187 53.050 0.083 0.000 0.907 92 N CB -0.004 38.589 38.487 0.176 0.000 0.977 92 N HN 0.382 nan 8.380 nan 0.000 0.449 93 G N -2.011 106.786 108.800 -0.005 0.000 2.176 93 G HA2 -0.300 3.660 3.960 0.000 0.000 0.253 93 G HA3 -0.300 3.660 3.960 0.000 0.000 0.253 93 G C -0.381 174.450 174.900 -0.115 0.000 0.979 93 G CA 0.204 45.251 45.100 -0.088 0.000 0.641 93 G HN 0.397 nan 8.290 nan 0.000 0.530 94 Y N 1.013 121.333 120.300 0.034 0.000 2.354 94 Y HA 0.521 5.071 4.550 0.000 0.000 0.322 94 Y C 1.085 177.021 175.900 0.061 0.000 1.253 94 Y CA -0.488 57.644 58.100 0.052 0.000 1.272 94 Y CB 0.727 39.195 38.460 0.013 0.000 1.255 94 Y HN 0.162 nan 8.280 nan 0.000 0.500 95 N N -0.033 118.844 118.700 0.296 0.000 2.487 95 N HA 0.478 5.218 4.740 0.000 0.000 0.292 95 N C -0.994 174.581 175.510 0.108 0.000 1.108 95 N CA -0.555 52.570 53.050 0.124 0.000 0.956 95 N CB 1.293 39.839 38.487 0.099 0.000 1.176 95 N HN 0.627 nan 8.380 nan 0.000 0.484 96 T N -1.230 113.275 114.554 -0.082 0.000 2.916 96 T HA 0.491 4.841 4.350 0.000 0.000 0.292 96 T C -1.281 173.270 174.700 -0.249 0.000 1.055 96 T CA -0.647 61.493 62.100 0.067 0.000 1.009 96 T CB 1.045 70.054 68.868 0.236 0.000 1.118 96 T HN 0.304 nan 8.240 nan 0.000 0.497 97 Y N 0.402 120.917 120.300 0.358 0.000 2.329 97 Y HA 0.581 5.131 4.550 0.000 0.000 0.328 97 Y C -0.233 175.895 175.900 0.381 0.000 0.992 97 Y CA -1.133 57.126 58.100 0.264 0.000 1.151 97 Y CB 1.425 39.876 38.460 -0.016 0.000 1.150 97 Y HN 0.596 nan 8.280 nan 0.000 0.450 98 I N 2.217 123.009 120.570 0.370 0.000 2.377 98 I HA 0.237 4.407 4.170 0.000 0.000 0.293 98 I C 0.331 176.593 176.117 0.242 0.000 0.987 98 I CA -0.840 60.557 61.300 0.161 0.000 1.185 98 I CB 1.749 39.668 38.000 -0.136 0.000 1.341 98 I HN 0.542 nan 8.210 nan 0.000 0.455 99 S N 5.700 121.538 115.700 0.230 0.000 2.546 99 S HA -0.036 4.434 4.470 0.000 0.000 0.290 99 S C 1.202 175.707 174.600 -0.160 0.000 1.262 99 S CA 0.002 58.168 58.200 -0.055 0.000 1.083 99 S CB 0.369 63.682 63.200 0.188 0.000 0.859 99 S HN 0.759 nan 8.310 nan 0.000 0.495 100 K N 4.479 124.697 120.400 -0.305 0.000 2.057 100 K HA -0.120 4.200 4.320 0.000 0.000 0.206 100 K C 2.109 178.556 176.600 -0.255 0.000 1.050 100 K CA 1.497 57.642 56.287 -0.235 0.000 0.935 100 K CB -0.222 32.127 32.500 -0.251 0.000 0.715 100 K HN 0.736 nan 8.250 nan 0.000 0.439 101 K N -0.323 119.880 120.400 -0.329 0.000 2.103 101 K HA -0.158 4.162 4.320 0.000 0.000 0.207 101 K C 0.787 177.029 176.600 -0.596 0.000 1.048 101 K CA 1.368 57.384 56.287 -0.451 0.000 0.930 101 K CB 0.032 32.215 32.500 -0.529 0.000 0.716 101 K HN 0.344 nan 8.250 nan 0.000 0.444 102 H N -0.939 118.000 119.070 -0.218 0.000 2.488 102 H HA 0.242 4.798 4.556 0.000 0.000 0.294 102 H C 1.057 176.172 175.328 -0.354 0.000 1.088 102 H CA 0.389 56.209 56.048 -0.379 0.000 1.086 102 H CB 0.799 30.287 29.762 -0.458 0.000 1.569 102 H HN 0.272 nan 8.280 nan 0.000 0.548 103 A N 0.914 123.622 122.820 -0.188 0.000 1.972 103 A HA -0.150 4.170 4.320 0.000 0.000 0.219 103 A C 2.152 179.628 177.584 -0.180 0.000 1.169 103 A CA 1.089 53.024 52.037 -0.170 0.000 0.635 103 A CB 0.016 18.928 19.000 -0.145 0.000 0.810 103 A HN 0.238 nan 8.150 nan 0.000 0.446 104 E N 0.109 120.195 120.200 -0.190 0.000 2.267 104 E HA -0.155 4.195 4.350 0.000 0.000 0.197 104 E C 1.317 177.814 176.600 -0.171 0.000 0.998 104 E CA 1.130 57.434 56.400 -0.161 0.000 0.830 104 E CB -0.150 29.458 29.700 -0.153 0.000 0.751 104 E HN 0.674 nan 8.360 nan 0.000 0.491 105 K N 0.292 120.527 120.400 -0.275 0.000 2.374 105 K HA 0.078 4.398 4.320 0.000 0.000 0.196 105 K C 0.014 176.548 176.600 -0.109 0.000 1.023 105 K CA -0.196 55.923 56.287 -0.280 0.000 1.103 105 K CB 0.389 32.457 32.500 -0.719 0.000 0.848 105 K HN -0.071 nan 8.250 nan 0.000 0.528 106 N N 0.807 119.422 118.700 -0.141 0.000 2.725 106 N HA -0.162 4.578 4.740 0.000 0.000 0.251 106 N C -1.507 173.958 175.510 -0.075 0.000 1.031 106 N CA 0.788 53.727 53.050 -0.186 0.000 0.720 106 N CB -0.948 37.510 38.487 -0.049 0.000 0.930 106 N HN 0.242 nan 8.380 nan 0.000 0.543 107 W N 0.821 121.991 121.300 -0.217 0.000 2.437 107 W HA 0.399 5.059 4.660 0.000 0.000 0.312 107 W C 0.648 177.125 176.519 -0.070 0.000 1.242 107 W CA -0.393 56.902 57.345 -0.083 0.000 1.340 107 W CB -0.545 28.908 29.460 -0.011 0.000 1.327 107 W HN -0.003 nan 8.180 nan 0.000 0.476 108 F N 1.470 121.583 119.950 0.272 0.000 2.403 108 F HA 0.407 4.934 4.527 0.000 0.000 0.326 108 F C 0.557 176.482 175.800 0.210 0.000 1.081 108 F CA -1.139 57.010 58.000 0.249 0.000 1.041 108 F CB 0.574 39.690 39.000 0.193 0.000 1.234 108 F HN -0.280 nan 8.300 nan 0.000 0.503 109 V N 1.680 121.857 119.914 0.439 0.000 2.572 109 V HA 0.541 4.661 4.120 0.000 0.000 0.291 109 V C 0.413 176.710 176.094 0.339 0.000 1.039 109 V CA 0.138 62.557 62.300 0.199 0.000 1.055 109 V CB 0.371 32.114 31.823 -0.133 0.000 0.969 109 V HN 0.880 nan 8.190 nan 0.000 0.482 110 G N 4.528 113.481 108.800 0.255 0.000 2.720 110 G HA2 0.660 4.620 3.960 0.000 0.000 0.295 110 G HA3 0.660 4.620 3.960 0.000 0.000 0.295 110 G C -1.713 173.271 174.900 0.139 0.000 1.437 110 G CA -0.723 44.526 45.100 0.249 0.000 0.886 110 G HN 0.570 nan 8.290 nan 0.000 0.509 111 L N 1.256 122.507 121.223 0.046 0.000 2.365 111 L HA 0.505 4.845 4.340 0.000 0.000 0.273 111 L C 0.360 177.156 176.870 -0.123 0.000 1.000 111 L CA -1.002 53.804 54.840 -0.056 0.000 0.819 111 L CB 2.377 44.389 42.059 -0.079 0.000 1.284 111 L HN 0.400 nan 8.230 nan 0.000 0.418 112 K N 1.495 121.819 120.400 -0.126 0.000 2.118 112 K HA 0.223 4.543 4.320 0.000 0.000 0.240 112 K C 0.628 177.162 176.600 -0.110 0.000 1.035 112 K CA -0.576 55.645 56.287 -0.109 0.000 0.899 112 K CB 1.008 33.456 32.500 -0.088 0.000 1.085 112 K HN 0.459 nan 8.250 nan 0.000 0.498 113 K N 0.994 121.358 120.400 -0.059 0.000 2.280 113 K HA -0.142 4.178 4.320 0.000 0.000 0.202 113 K C 1.202 177.843 176.600 0.068 0.000 1.047 113 K CA 1.444 57.734 56.287 0.006 0.000 0.942 113 K CB -0.152 32.338 32.500 -0.016 0.000 0.739 113 K HN 0.502 nan 8.250 nan 0.000 0.457 114 N N -0.384 118.302 118.700 -0.024 0.000 2.398 114 N HA 0.007 4.747 4.740 0.000 0.000 0.188 114 N C 0.969 176.392 175.510 -0.145 0.000 1.122 114 N CA 0.837 53.874 53.050 -0.022 0.000 0.866 114 N CB 0.586 39.055 38.487 -0.030 0.000 0.970 114 N HN 0.197 nan 8.380 nan 0.000 0.462 115 G N -1.286 107.234 108.800 -0.467 0.000 2.199 115 G HA2 -0.278 3.682 3.960 0.000 0.000 0.254 115 G HA3 -0.278 3.682 3.960 0.000 0.000 0.254 115 G C -0.031 174.642 174.900 -0.378 0.000 0.982 115 G CA 0.323 44.906 45.100 -0.862 0.000 0.632 115 G HN 0.455 nan 8.290 nan 0.000 0.529 116 S N -0.336 115.235 115.700 -0.215 0.000 2.601 116 S HA 0.468 4.938 4.470 0.000 0.000 0.271 116 S C 0.910 175.448 174.600 -0.104 0.000 1.305 116 S CA 0.134 58.260 58.200 -0.123 0.000 1.022 116 S CB 1.526 64.677 63.200 -0.081 0.000 0.940 116 S HN 1.156 nan 8.310 nan 0.000 0.525 117 C N 3.402 122.664 119.300 -0.063 0.000 2.611 117 C HA 0.172 4.632 4.460 0.000 0.000 0.416 117 C C 0.588 175.551 174.990 -0.045 0.000 1.366 117 C CA -0.125 58.870 59.018 -0.038 0.000 1.761 117 C CB -1.042 26.687 27.740 -0.019 0.000 2.619 117 C HN 0.837 nan 8.230 nan 0.000 0.606 118 K N 6.104 126.484 120.400 -0.033 0.000 2.268 118 K HA 0.294 4.614 4.320 0.000 0.000 0.276 118 K C 0.359 176.923 176.600 -0.061 0.000 1.080 118 K CA -0.252 56.010 56.287 -0.042 0.000 0.910 118 K CB 0.292 32.775 32.500 -0.028 0.000 1.163 118 K HN 0.801 nan 8.250 nan 0.000 0.465 119 R N 2.066 122.502 120.500 -0.107 0.000 2.698 119 R HA -0.058 4.282 4.340 0.000 0.000 0.266 119 R C 1.478 177.586 176.300 -0.321 0.000 1.026 119 R CA 0.467 56.446 56.100 -0.202 0.000 1.102 119 R CB 0.308 30.465 30.300 -0.240 0.000 0.978 119 R HN 0.951 nan 8.270 nan 0.000 0.436 120 G N 3.985 112.485 108.800 -0.500 0.000 2.624 120 G HA2 -0.263 3.697 3.960 0.000 0.000 0.221 120 G HA3 -0.263 3.697 3.960 0.000 0.000 0.221 120 G C -0.775 173.518 174.900 -1.011 0.000 1.169 120 G CA 0.658 45.301 45.100 -0.760 0.000 0.771 120 G HN 0.545 nan 8.290 nan 0.000 0.598 121 P HA -0.039 nan 4.420 nan 0.000 0.225 121 P C 1.296 178.478 177.300 -0.196 0.000 1.148 121 P CA 0.747 63.557 63.100 -0.485 0.000 0.779 121 P CB 0.094 31.637 31.700 -0.263 0.000 0.780 122 R N -0.093 120.292 120.500 -0.191 0.000 2.300 122 R HA 0.104 4.444 4.340 0.000 0.000 0.199 122 R C 1.141 177.453 176.300 0.019 0.000 0.920 122 R CA 0.505 56.615 56.100 0.017 0.000 1.046 122 R CB -0.872 29.426 30.300 -0.004 0.000 0.984 122 R HN 0.306 nan 8.270 nan 0.000 0.493 123 T N -0.762 113.694 114.554 -0.164 0.000 2.909 123 T HA 0.463 4.813 4.350 0.000 0.000 0.289 123 T C -0.426 174.072 174.700 -0.336 0.000 1.005 123 T CA -0.482 61.588 62.100 -0.051 0.000 1.084 123 T CB 1.330 70.291 68.868 0.155 0.000 0.975 123 T HN 0.204 nan 8.240 nan 0.000 0.509 124 H N -0.683 118.483 119.070 0.160 0.000 3.046 124 H HA 0.332 4.888 4.556 0.000 0.000 0.363 124 H C -1.388 173.974 175.328 0.057 0.000 1.203 124 H CA -0.811 55.365 56.048 0.212 0.000 1.169 124 H CB 0.832 30.677 29.762 0.138 0.000 1.851 124 H HN 0.789 nan 8.280 nan 0.000 0.546 125 Y N 1.303 121.702 120.300 0.165 0.000 2.712 125 Y HA 0.258 4.808 4.550 0.000 0.000 0.333 125 Y C 1.437 177.332 175.900 -0.009 0.000 1.225 125 Y CA 2.364 60.453 58.100 -0.018 0.000 1.499 125 Y CB 0.119 38.668 38.460 0.148 0.000 1.288 125 Y HN 0.969 nan 8.280 nan 0.000 0.575 126 G N 3.350 111.845 108.800 -0.510 0.000 2.238 126 G HA2 -0.225 3.735 3.960 0.000 0.000 0.217 126 G HA3 -0.225 3.735 3.960 0.000 0.000 0.217 126 G C -0.025 174.737 174.900 -0.230 0.000 0.996 126 G CA 0.002 44.933 45.100 -0.281 0.000 0.632 126 G HN 0.615 nan 8.290 nan 0.000 0.503 127 Q N 0.228 119.890 119.800 -0.230 0.000 2.299 127 Q HA 0.533 4.873 4.340 0.000 0.000 0.246 127 Q C 1.013 176.846 176.000 -0.279 0.000 0.935 127 Q CA -0.298 55.390 55.803 -0.191 0.000 0.887 127 Q CB 1.082 29.749 28.738 -0.118 0.000 1.223 127 Q HN 0.298 nan 8.270 nan 0.000 0.439 128 K N 0.875 121.124 120.400 -0.252 0.000 2.288 128 K HA -0.076 4.244 4.320 0.000 0.000 0.201 128 K C 1.738 178.113 176.600 -0.374 0.000 1.048 128 K CA 0.879 56.968 56.287 -0.330 0.000 0.956 128 K CB 0.001 32.337 32.500 -0.273 0.000 0.746 128 K HN 0.655 nan 8.250 nan 0.000 0.461 129 A N 1.921 124.573 122.820 -0.281 0.000 2.076 129 A HA -0.136 4.184 4.320 0.000 0.000 0.220 129 A C 1.994 179.406 177.584 -0.286 0.000 1.160 129 A CA 1.253 53.134 52.037 -0.260 0.000 0.653 129 A CB -0.712 18.204 19.000 -0.140 0.000 0.801 129 A HN 0.505 nan 8.150 nan 0.000 0.455 130 I N -3.618 116.773 120.570 -0.297 0.000 3.956 130 I HA 0.342 4.512 4.170 0.000 0.000 0.333 130 I C -0.302 175.719 176.117 -0.161 0.000 1.302 130 I CA -0.244 60.957 61.300 -0.165 0.000 1.122 130 I CB 0.046 37.792 38.000 -0.423 0.000 1.013 130 I HN -0.029 nan 8.210 nan 0.000 0.405 131 L N 2.195 123.137 121.223 -0.467 0.000 2.260 131 L HA 0.465 4.805 4.340 0.000 0.000 0.289 131 L C -1.052 175.495 176.870 -0.537 0.000 1.057 131 L CA -0.223 54.338 54.840 -0.464 0.000 0.811 131 L CB 0.659 42.183 42.059 -0.891 0.000 1.184 131 L HN 0.023 nan 8.230 nan 0.000 0.429 132 F N 3.558 123.573 119.950 0.107 0.000 2.532 132 F HA 0.534 5.061 4.527 0.000 0.000 0.321 132 F C -0.294 175.748 175.800 0.403 0.000 1.089 132 F CA -0.739 57.405 58.000 0.240 0.000 0.926 132 F CB 2.036 41.210 39.000 0.290 0.000 1.168 132 F HN 0.189 nan 8.300 nan 0.000 0.459 133 L N 5.381 126.945 121.223 0.568 0.000 2.319 133 L HA 0.621 4.961 4.340 0.000 0.000 0.281 133 L C -2.670 174.428 176.870 0.380 0.000 1.005 133 L CA -2.221 52.877 54.840 0.430 0.000 0.828 133 L CB 1.445 43.729 42.059 0.375 0.000 1.227 133 L HN 0.236 nan 8.230 nan 0.000 0.415 134 P HA 0.341 nan 4.420 nan 0.000 0.276 134 P C -1.168 176.248 177.300 0.193 0.000 1.235 134 P CA 0.059 63.311 63.100 0.254 0.000 0.772 134 P CB 0.731 32.566 31.700 0.225 0.000 0.871 135 L N 5.023 126.360 121.223 0.190 0.000 2.350 135 L HA 0.570 4.910 4.340 0.000 0.000 0.260 135 L C -2.467 174.457 176.870 0.090 0.000 1.015 135 L CA -2.878 52.043 54.840 0.134 0.000 0.821 135 L CB 2.345 44.505 42.059 0.167 0.000 1.370 135 L HN 0.108 nan 8.230 nan 0.000 0.416 136 P HA 0.066 nan 4.420 nan 0.000 0.271 136 P C 0.707 178.008 177.300 0.001 0.000 1.218 136 P CA -0.334 62.781 63.100 0.024 0.000 0.780 136 P CB 0.947 32.654 31.700 0.011 0.000 0.901 137 V N 1.017 120.923 119.914 -0.013 0.000 2.261 137 V HA -0.146 3.974 4.120 0.000 0.000 0.246 137 V C 1.198 177.254 176.094 -0.064 0.000 1.047 137 V CA 2.578 64.849 62.300 -0.047 0.000 1.015 137 V CB -0.702 31.096 31.823 -0.041 0.000 0.642 137 V HN 0.850 nan 8.190 nan 0.000 0.446 138 S N 0.000 115.675 115.700 -0.042 0.000 2.498 138 S HA 0.000 4.470 4.470 0.000 0.000 0.327 138 S CA 0.000 58.175 58.200 -0.042 0.000 1.107 138 S CB 0.000 63.173 63.200 -0.045 0.000 0.593 138 S HN 0.000 nan 8.310 nan 0.000 0.517