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 1m9c_1_C DATA FIRST_RESID 1 DATA SEQUENCE PIVQNLQGQM VHQAISPRTL NAWVKVVEEK AFSPEVIPMF SALSEGATPQ DATA SEQUENCE DLNTMLNTVG GHQAAMQMLK ETINEEAAEW DRLHPVHAGP IAPGQMREPR DATA SEQUENCE GSDIAGTTST LQEQIGWMTH NPPIPVGEIY KRWIILGLNK IVRMYS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.263 177.300 -0.062 0.000 1.155 1 P CA 0.000 63.059 63.100 -0.068 0.000 0.800 1 P CB 0.000 31.647 31.700 -0.089 0.000 0.726 2 I N 1.084 121.657 120.570 0.004 0.000 2.395 2 I HA 0.504 4.675 4.170 0.002 0.000 0.289 2 I C 0.443 176.549 176.117 -0.018 0.000 1.023 2 I CA -0.688 60.622 61.300 0.016 0.000 1.350 2 I CB 1.283 39.307 38.000 0.040 0.000 1.409 2 I HN 0.279 nan 8.210 nan 0.000 0.507 3 V N 2.933 122.834 119.914 -0.022 0.000 3.159 3 V HA 0.410 4.531 4.120 0.002 0.000 0.308 3 V C -0.562 175.522 176.094 -0.016 0.000 1.190 3 V CA -1.041 61.244 62.300 -0.026 0.000 1.037 3 V CB 1.750 33.547 31.823 -0.042 0.000 1.060 3 V HN 0.810 nan 8.190 nan 0.000 0.437 4 Q N 2.848 122.638 119.800 -0.017 0.000 2.296 4 Q HA 0.246 4.587 4.340 0.002 0.000 0.263 4 Q C 0.059 176.051 176.000 -0.014 0.000 1.026 4 Q CA -0.288 55.507 55.803 -0.012 0.000 0.912 4 Q CB 0.673 29.404 28.738 -0.011 0.000 1.198 4 Q HN 0.991 nan 8.270 nan 0.000 0.407 5 N N 3.376 122.069 118.700 -0.011 0.000 2.366 5 N HA -0.010 4.731 4.740 0.002 0.000 0.277 5 N C 0.630 176.134 175.510 -0.010 0.000 1.275 5 N CA -0.512 52.532 53.050 -0.011 0.000 0.964 5 N CB 0.243 38.725 38.487 -0.008 0.000 1.167 5 N HN 0.492 nan 8.380 nan 0.000 0.568 6 L N -0.648 120.569 121.223 -0.009 0.000 2.017 6 L HA -0.075 4.267 4.340 0.002 0.000 0.208 6 L C 1.730 178.595 176.870 -0.008 0.000 1.073 6 L CA 1.853 56.688 54.840 -0.009 0.000 0.745 6 L CB -1.597 40.457 42.059 -0.008 0.000 0.894 6 L HN 0.603 nan 8.230 nan 0.000 0.432 7 Q N -0.305 119.490 119.800 -0.008 0.000 2.591 7 Q HA 0.065 4.406 4.340 0.002 0.000 0.219 7 Q C 1.449 177.444 176.000 -0.008 0.000 0.981 7 Q CA 0.821 56.619 55.803 -0.008 0.000 0.945 7 Q CB -0.530 28.203 28.738 -0.008 0.000 0.985 7 Q HN 0.602 nan 8.270 nan 0.000 0.542 8 G N -0.542 108.253 108.800 -0.008 0.000 2.234 8 G HA2 -0.380 3.581 3.960 0.002 0.000 0.260 8 G HA3 -0.380 3.581 3.960 0.002 0.000 0.260 8 G C 0.178 175.073 174.900 -0.008 0.000 0.987 8 G CA 0.239 45.334 45.100 -0.008 0.000 0.625 8 G HN 0.429 nan 8.290 nan 0.000 0.532 9 Q N 0.622 120.417 119.800 -0.008 0.000 2.327 9 Q HA 0.540 4.882 4.340 0.002 0.000 0.254 9 Q C 0.425 176.423 176.000 -0.003 0.000 0.952 9 Q CA -0.626 55.173 55.803 -0.007 0.000 0.884 9 Q CB 0.231 28.964 28.738 -0.007 0.000 1.224 9 Q HN 0.243 nan 8.270 nan 0.000 0.422 10 M N 4.452 124.052 119.600 0.001 0.000 2.143 10 M HA 0.207 4.688 4.480 0.002 0.000 0.348 10 M C -0.332 175.978 176.300 0.016 0.000 1.375 10 M CA -0.193 55.111 55.300 0.007 0.000 1.124 10 M CB -0.076 32.531 32.600 0.011 0.000 1.669 10 M HN 0.438 nan 8.290 nan 0.000 0.469 11 V N 0.325 120.250 119.914 0.019 0.000 3.019 11 V HA 0.571 4.692 4.120 0.002 0.000 0.317 11 V C -0.028 176.109 176.094 0.072 0.000 1.094 11 V CA -1.009 61.315 62.300 0.040 0.000 1.000 11 V CB 2.084 33.923 31.823 0.026 0.000 1.060 11 V HN 0.863 nan 8.190 nan 0.000 0.443 12 H N 1.585 120.646 119.070 -0.015 0.000 2.562 12 H HA 0.516 5.073 4.556 0.002 0.000 0.352 12 H C -0.930 174.390 175.328 -0.014 0.000 1.125 12 H CA -0.112 55.928 56.048 -0.014 0.000 1.379 12 H CB 1.622 31.375 29.762 -0.015 0.000 1.464 12 H HN 0.864 nan 8.280 nan 0.000 0.563 13 Q N 2.334 121.720 119.800 -0.689 0.000 2.379 13 Q HA 0.501 4.842 4.340 0.002 0.000 0.278 13 Q C -1.426 174.141 176.000 -0.723 0.000 1.068 13 Q CA -0.974 54.500 55.803 -0.548 0.000 0.816 13 Q CB 2.212 30.799 28.738 -0.251 0.000 1.387 13 Q HN 0.816 nan 8.270 nan 0.000 0.413 14 A N 3.136 125.727 122.820 -0.382 0.000 2.483 14 A HA 0.205 4.526 4.320 0.002 0.000 0.238 14 A C 0.068 177.572 177.584 -0.134 0.000 1.070 14 A CA -0.217 51.714 52.037 -0.176 0.000 0.770 14 A CB 0.014 18.995 19.000 -0.032 0.000 1.008 14 A HN 0.843 nan 8.150 nan 0.000 0.497 15 I N 1.807 122.336 120.570 -0.068 0.000 2.752 15 I HA 0.062 4.233 4.170 0.002 0.000 0.287 15 I C 0.998 177.095 176.117 -0.034 0.000 1.188 15 I CA 0.327 61.598 61.300 -0.050 0.000 1.427 15 I CB 0.771 38.761 38.000 -0.017 0.000 1.365 15 I HN 0.679 nan 8.210 nan 0.000 0.585 16 S N 8.352 124.030 115.700 -0.037 0.000 2.531 16 S HA 0.309 4.780 4.470 0.002 0.000 0.279 16 S C -1.229 173.372 174.600 0.002 0.000 1.305 16 S CA -1.241 56.947 58.200 -0.021 0.000 1.058 16 S CB 0.991 64.176 63.200 -0.024 0.000 0.899 16 S HN 0.556 nan 8.310 nan 0.000 0.493 17 P HA -0.061 nan 4.420 nan 0.000 0.223 17 P C 1.025 178.342 177.300 0.028 0.000 1.151 17 P CA 0.720 63.834 63.100 0.025 0.000 0.787 17 P CB 0.140 31.852 31.700 0.020 0.000 0.788 18 R N -0.403 120.107 120.500 0.017 0.000 2.081 18 R HA -0.047 4.294 4.340 0.002 0.000 0.235 18 R C 2.348 178.665 176.300 0.029 0.000 1.131 18 R CA 1.794 57.904 56.100 0.018 0.000 0.960 18 R CB -1.141 29.163 30.300 0.007 0.000 0.856 18 R HN 0.196 nan 8.270 nan 0.000 0.436 19 T N 1.660 116.228 114.554 0.024 0.000 2.737 19 T HA -0.043 4.308 4.350 0.002 0.000 0.265 19 T C 1.937 176.693 174.700 0.093 0.000 1.038 19 T CA 0.930 63.050 62.100 0.034 0.000 1.144 19 T CB -0.137 68.726 68.868 -0.008 0.000 0.866 19 T HN 0.101 nan 8.240 nan 0.000 0.434 20 L N 1.292 122.572 121.223 0.095 0.000 2.012 20 L HA -0.151 4.190 4.340 0.002 0.000 0.210 20 L C 2.666 179.635 176.870 0.166 0.000 1.073 20 L CA 1.153 56.095 54.840 0.170 0.000 0.748 20 L CB -0.654 41.482 42.059 0.129 0.000 0.891 20 L HN 0.256 nan 8.230 nan 0.000 0.431 21 N N -0.012 118.743 118.700 0.092 0.000 2.223 21 N HA -0.159 4.583 4.740 0.002 0.000 0.185 21 N C 1.804 177.345 175.510 0.052 0.000 1.016 21 N CA 1.477 54.560 53.050 0.055 0.000 0.863 21 N CB -0.043 38.462 38.487 0.031 0.000 0.983 21 N HN 0.356 nan 8.380 nan 0.000 0.429 22 A N 1.004 123.874 122.820 0.083 0.000 1.873 22 A HA -0.144 4.177 4.320 0.002 0.000 0.215 22 A C 2.081 179.744 177.584 0.132 0.000 1.186 22 A CA 0.861 52.946 52.037 0.081 0.000 0.616 22 A CB -1.144 17.904 19.000 0.081 0.000 0.823 22 A HN 0.617 nan 8.150 nan 0.000 0.442 23 W N 0.735 122.030 121.300 -0.010 0.000 2.338 23 W HA -0.184 4.477 4.660 0.002 0.000 0.304 23 W C 1.627 178.142 176.519 -0.007 0.000 1.212 23 W CA 1.882 59.231 57.345 0.006 0.000 1.264 23 W CB -0.145 29.337 29.460 0.037 0.000 1.142 23 W HN 0.185 nan 8.180 nan 0.000 0.512 24 V N 2.057 121.880 119.914 -0.152 0.000 2.287 24 V HA -0.354 3.767 4.120 0.002 0.000 0.248 24 V C 2.461 178.392 176.094 -0.272 0.000 1.053 24 V CA 2.494 64.624 62.300 -0.284 0.000 1.027 24 V CB -0.886 30.874 31.823 -0.105 0.000 0.646 24 V HN 0.154 nan 8.190 nan 0.000 0.447 25 K N -0.399 119.909 120.400 -0.152 0.000 2.052 25 K HA -0.247 4.074 4.320 0.002 0.000 0.215 25 K C 1.996 178.495 176.600 -0.169 0.000 1.053 25 K CA 2.046 58.262 56.287 -0.119 0.000 0.934 25 K CB -0.701 31.765 32.500 -0.056 0.000 0.717 25 K HN 0.363 nan 8.250 nan 0.000 0.450 26 V N 1.041 120.837 119.914 -0.198 0.000 2.295 26 V HA -0.213 3.908 4.120 0.002 0.000 0.246 26 V C 2.325 178.198 176.094 -0.368 0.000 1.049 26 V CA 1.586 63.759 62.300 -0.212 0.000 1.024 26 V CB -0.333 31.429 31.823 -0.101 0.000 0.648 26 V HN 0.126 nan 8.190 nan 0.000 0.447 27 V N -0.196 119.338 119.914 -0.633 0.000 2.407 27 V HA -0.260 3.861 4.120 0.002 0.000 0.248 27 V C 2.359 178.170 176.094 -0.471 0.000 1.055 27 V CA 1.971 63.787 62.300 -0.806 0.000 1.049 27 V CB -0.661 30.516 31.823 -1.076 0.000 0.662 27 V HN 0.621 nan 8.190 nan 0.000 0.455 28 E N -0.455 119.558 120.200 -0.312 0.000 2.274 28 E HA -0.176 4.175 4.350 0.002 0.000 0.194 28 E C 2.078 178.605 176.600 -0.122 0.000 0.996 28 E CA 1.148 57.451 56.400 -0.161 0.000 0.840 28 E CB 0.086 29.713 29.700 -0.122 0.000 0.772 28 E HN 0.735 nan 8.360 nan 0.000 0.491 29 E N -0.110 120.006 120.200 -0.141 0.000 2.175 29 E HA 0.017 4.369 4.350 0.002 0.000 0.195 29 E C 1.539 178.088 176.600 -0.085 0.000 0.934 29 E CA 0.266 56.613 56.400 -0.087 0.000 0.870 29 E CB 0.318 29.975 29.700 -0.071 0.000 0.838 29 E HN -0.101 nan 8.360 nan 0.000 0.474 30 K N 0.578 120.898 120.400 -0.134 0.000 2.393 30 K HA 0.323 4.644 4.320 0.002 0.000 0.193 30 K C 0.855 177.333 176.600 -0.203 0.000 1.026 30 K CA 0.588 56.802 56.287 -0.121 0.000 1.064 30 K CB 0.475 32.912 32.500 -0.105 0.000 0.833 30 K HN 0.176 nan 8.250 nan 0.000 0.521 31 A N 1.279 123.902 122.820 -0.330 0.000 5.369 31 A HA -0.284 4.037 4.320 0.002 0.000 0.298 31 A C -0.269 176.761 177.584 -0.924 0.000 2.000 31 A CA 1.211 52.918 52.037 -0.549 0.000 0.716 31 A CB -1.601 17.334 19.000 -0.108 0.000 1.248 31 A HN 0.208 nan 8.150 nan 0.000 0.365 32 F N 1.267 120.740 119.950 -0.794 0.000 2.471 32 F HA 0.541 5.069 4.527 0.002 0.000 0.318 32 F C 0.663 176.247 175.800 -0.360 0.000 1.308 32 F CA 0.145 57.728 58.000 -0.696 0.000 1.162 32 F CB 1.153 39.541 39.000 -1.020 0.000 1.383 32 F HN 0.444 nan 8.300 nan 0.000 0.552 33 S N 1.750 117.419 115.700 -0.053 0.000 2.646 33 S HA 0.269 4.741 4.470 0.002 0.000 0.276 33 S C -1.455 173.180 174.600 0.057 0.000 1.222 33 S CA -1.066 57.160 58.200 0.042 0.000 1.014 33 S CB 1.452 64.666 63.200 0.023 0.000 0.991 33 S HN 0.150 nan 8.310 nan 0.000 0.533 34 P HA -0.184 nan 4.420 nan 0.000 0.218 34 P C 0.606 177.945 177.300 0.066 0.000 1.150 34 P CA 1.359 64.497 63.100 0.064 0.000 0.841 34 P CB 0.031 31.763 31.700 0.054 0.000 0.784 35 E N -1.089 119.146 120.200 0.057 0.000 2.418 35 E HA -0.070 4.281 4.350 0.002 0.000 0.197 35 E C 1.841 178.498 176.600 0.095 0.000 1.026 35 E CA 0.208 56.646 56.400 0.062 0.000 0.862 35 E CB -0.564 29.161 29.700 0.041 0.000 0.799 35 E HN 0.101 nan 8.360 nan 0.000 0.518 36 V N 0.879 120.858 119.914 0.108 0.000 2.626 36 V HA -0.201 3.921 4.120 0.002 0.000 0.252 36 V C 1.745 178.007 176.094 0.280 0.000 1.067 36 V CA 1.253 63.673 62.300 0.199 0.000 1.081 36 V CB -0.166 31.788 31.823 0.217 0.000 0.686 36 V HN 0.252 nan 8.190 nan 0.000 0.468 37 I N 0.529 121.211 120.570 0.186 0.000 2.133 37 I HA -0.102 4.069 4.170 0.002 0.000 0.238 37 I C -0.106 176.105 176.117 0.157 0.000 1.074 37 I CA 1.692 63.088 61.300 0.161 0.000 1.342 37 I CB -1.409 36.649 38.000 0.096 0.000 1.053 37 I HN 0.349 nan 8.210 nan 0.000 0.404 38 P HA -0.130 nan 4.420 nan 0.000 0.221 38 P C 1.636 178.979 177.300 0.072 0.000 1.150 38 P CA 1.069 64.215 63.100 0.077 0.000 0.800 38 P CB 0.030 31.763 31.700 0.056 0.000 0.787 39 M N -1.100 118.569 119.600 0.116 0.000 2.067 39 M HA -0.128 4.353 4.480 0.002 0.000 0.260 39 M C 1.860 178.211 176.300 0.086 0.000 1.069 39 M CA 1.771 57.146 55.300 0.125 0.000 1.117 39 M CB -1.512 31.217 32.600 0.215 0.000 1.334 39 M HN -0.160 nan 8.290 nan 0.000 0.407 40 F N -0.285 119.665 119.950 0.000 0.000 2.161 40 F HA -0.211 4.317 4.527 0.001 0.000 0.300 40 F C 2.590 178.240 175.800 -0.250 0.000 1.089 40 F CA 2.014 59.842 58.000 -0.287 0.000 1.282 40 F CB -0.937 37.863 39.000 -0.334 0.000 1.010 40 F HN 0.311 nan 8.300 nan 0.000 0.485 41 S N -0.126 115.509 115.700 -0.109 0.000 2.368 41 S HA -0.129 4.342 4.470 0.002 0.000 0.224 41 S C 2.291 176.767 174.600 -0.206 0.000 1.029 41 S CA 1.162 59.264 58.200 -0.163 0.000 0.988 41 S CB -0.769 62.423 63.200 -0.013 0.000 0.838 41 S HN 0.501 nan 8.310 nan 0.000 0.462 42 A N 1.374 124.114 122.820 -0.135 0.000 1.898 42 A HA 0.155 4.476 4.320 0.002 0.000 0.216 42 A C 2.114 179.605 177.584 -0.155 0.000 1.181 42 A CA 1.150 53.122 52.037 -0.107 0.000 0.620 42 A CB -0.714 18.257 19.000 -0.048 0.000 0.819 42 A HN 0.578 nan 8.150 nan 0.000 0.442 43 L N 0.482 121.577 121.223 -0.214 0.000 2.465 43 L HA -0.056 4.285 4.340 0.002 0.000 0.224 43 L C 1.613 178.272 176.870 -0.352 0.000 1.145 43 L CA 1.193 55.885 54.840 -0.247 0.000 0.834 43 L CB -0.192 41.741 42.059 -0.210 0.000 0.944 43 L HN 0.561 nan 8.230 nan 0.000 0.451 44 S N -2.492 112.934 115.700 -0.456 0.000 2.711 44 S HA 0.185 4.656 4.470 0.002 0.000 0.247 44 S C 0.231 174.666 174.600 -0.275 0.000 1.079 44 S CA -0.686 57.248 58.200 -0.444 0.000 1.050 44 S CB -0.059 62.686 63.200 -0.759 0.000 0.885 44 S HN 0.206 nan 8.310 nan 0.000 0.498 45 E N 1.274 121.355 120.200 -0.198 0.000 2.417 45 E HA 0.365 4.717 4.350 0.002 0.000 0.261 45 E C 1.066 177.601 176.600 -0.109 0.000 1.000 45 E CA 0.710 57.030 56.400 -0.133 0.000 0.919 45 E CB 0.294 29.935 29.700 -0.099 0.000 0.955 45 E HN 0.698 nan 8.360 nan 0.000 0.455 46 G N 2.565 111.313 108.800 -0.088 0.000 2.155 46 G HA2 -0.334 3.627 3.960 0.002 0.000 0.257 46 G HA3 -0.334 3.627 3.960 0.002 0.000 0.257 46 G C 0.352 175.218 174.900 -0.058 0.000 0.983 46 G CA 0.095 45.159 45.100 -0.061 0.000 0.676 46 G HN 0.761 nan 8.290 nan 0.000 0.528 47 A N 0.341 123.109 122.820 -0.087 0.000 2.445 47 A HA 0.675 4.996 4.320 0.002 0.000 0.242 47 A C 1.152 178.729 177.584 -0.011 0.000 1.075 47 A CA 1.130 53.129 52.037 -0.065 0.000 0.777 47 A CB 0.191 19.118 19.000 -0.122 0.000 1.013 47 A HN 1.753 nan 8.150 nan 0.000 0.493 48 T N -0.000 114.576 114.554 0.038 0.000 2.788 48 T HA 0.413 4.764 4.350 0.002 0.000 0.280 48 T C -1.934 172.818 174.700 0.086 0.000 0.984 48 T CA -1.205 60.934 62.100 0.066 0.000 0.972 48 T CB 0.440 69.365 68.868 0.095 0.000 1.039 48 T HN 0.326 nan 8.240 nan 0.000 0.530 49 P HA -0.143 nan 4.420 nan 0.000 0.215 49 P C 1.798 179.205 177.300 0.178 0.000 1.153 49 P CA 1.125 64.349 63.100 0.206 0.000 0.853 49 P CB -0.005 31.713 31.700 0.030 0.000 0.788 50 Q N -0.174 119.688 119.800 0.104 0.000 2.061 50 Q HA -0.217 4.125 4.340 0.002 0.000 0.204 50 Q C 1.552 177.614 176.000 0.103 0.000 0.984 50 Q CA 1.808 57.668 55.803 0.095 0.000 0.846 50 Q CB -0.500 28.275 28.738 0.063 0.000 0.902 50 Q HN 0.213 nan 8.270 nan 0.000 0.421 51 D N 0.508 120.963 120.400 0.092 0.000 2.123 51 D HA -0.175 4.466 4.640 0.002 0.000 0.196 51 D C 2.073 178.393 176.300 0.034 0.000 0.992 51 D CA 1.036 55.070 54.000 0.055 0.000 0.833 51 D CB -0.243 40.566 40.800 0.014 0.000 0.954 51 D HN 0.339 nan 8.370 nan 0.000 0.455 52 L N 0.844 122.096 121.223 0.048 0.000 2.046 52 L HA -0.159 4.182 4.340 0.002 0.000 0.208 52 L C 2.183 179.119 176.870 0.110 0.000 1.077 52 L CA 0.834 55.696 54.840 0.037 0.000 0.747 52 L CB -0.423 41.618 42.059 -0.030 0.000 0.896 52 L HN -0.033 nan 8.230 nan 0.000 0.432 53 N N -0.499 118.305 118.700 0.174 0.000 2.142 53 N HA -0.137 4.604 4.740 0.002 0.000 0.186 53 N C 1.854 177.453 175.510 0.149 0.000 1.023 53 N CA 1.780 54.938 53.050 0.179 0.000 0.852 53 N CB -0.508 38.089 38.487 0.184 0.000 0.998 53 N HN 0.241 nan 8.380 nan 0.000 0.424 54 T N 1.514 116.143 114.554 0.125 0.000 2.759 54 T HA -0.071 4.280 4.350 0.002 0.000 0.269 54 T C 2.036 176.831 174.700 0.159 0.000 1.042 54 T CA 1.024 63.196 62.100 0.120 0.000 1.140 54 T CB -0.064 68.860 68.868 0.094 0.000 0.864 54 T HN 0.227 nan 8.240 nan 0.000 0.455 55 M N 0.176 119.869 119.600 0.156 0.000 2.123 55 M HA 0.075 4.557 4.480 0.002 0.000 0.263 55 M C 2.138 178.714 176.300 0.460 0.000 1.069 55 M CA 1.391 56.834 55.300 0.238 0.000 1.133 55 M CB -0.388 32.203 32.600 -0.015 0.000 1.356 55 M HN 0.196 nan 8.290 nan 0.000 0.415 56 L N -0.124 121.298 121.223 0.330 0.000 2.141 56 L HA -0.191 4.150 4.340 0.002 0.000 0.209 56 L C 1.773 178.810 176.870 0.278 0.000 1.094 56 L CA 0.706 55.750 54.840 0.340 0.000 0.763 56 L CB -0.861 41.309 42.059 0.185 0.000 0.908 56 L HN 0.352 nan 8.230 nan 0.000 0.437 57 N N -0.327 118.504 118.700 0.218 0.000 2.550 57 N HA -0.093 4.649 4.740 0.002 0.000 0.186 57 N C 1.768 177.373 175.510 0.158 0.000 1.110 57 N CA 1.497 54.647 53.050 0.167 0.000 0.912 57 N CB -0.066 38.500 38.487 0.131 0.000 0.968 57 N HN 0.446 nan 8.380 nan 0.000 0.448 58 T N -2.726 111.946 114.554 0.195 0.000 3.100 58 T HA 0.125 4.476 4.350 0.002 0.000 0.253 58 T C 0.774 175.532 174.700 0.098 0.000 1.118 58 T CA -0.178 62.007 62.100 0.142 0.000 1.058 58 T CB -0.203 68.764 68.868 0.164 0.000 0.953 58 T HN -0.237 nan 8.240 nan 0.000 0.515 59 V N 2.463 122.457 119.914 0.133 0.000 2.485 59 V HA 0.509 4.630 4.120 0.002 0.000 0.287 59 V C 1.256 177.411 176.094 0.102 0.000 1.022 59 V CA -0.518 61.829 62.300 0.078 0.000 1.067 59 V CB 0.029 31.958 31.823 0.177 0.000 0.967 59 V HN 0.556 nan 8.190 nan 0.000 0.479 60 G N 3.139 111.982 108.800 0.071 0.000 2.448 60 G HA2 0.618 4.580 3.960 0.002 0.000 0.285 60 G HA3 0.618 4.580 3.960 0.002 0.000 0.285 60 G C 0.395 175.348 174.900 0.088 0.000 1.176 60 G CA 0.304 45.444 45.100 0.065 0.000 0.852 60 G HN 1.472 nan 8.290 nan 0.000 0.530 61 G N 0.459 109.278 108.800 0.032 0.000 2.645 61 G HA2 -0.087 3.874 3.960 0.002 0.000 0.239 61 G HA3 -0.087 3.874 3.960 0.002 0.000 0.239 61 G C 0.267 175.208 174.900 0.068 0.000 1.331 61 G CA 0.057 45.116 45.100 -0.068 0.000 0.890 61 G HN 1.861 nan 8.290 nan 0.000 0.572 62 H N -1.220 117.929 119.070 0.131 0.000 2.604 62 H HA -0.171 4.386 4.556 0.002 0.000 0.321 62 H C 1.829 177.247 175.328 0.151 0.000 1.132 62 H CA 1.505 57.676 56.048 0.206 0.000 1.129 62 H CB -1.210 28.742 29.762 0.317 0.000 1.526 62 H HN 0.617 nan 8.280 nan 0.000 0.415 63 Q N 0.290 120.183 119.800 0.156 0.000 2.167 63 Q HA 0.057 4.398 4.340 0.002 0.000 0.202 63 Q C 2.509 178.571 176.000 0.102 0.000 0.970 63 Q CA 1.654 57.525 55.803 0.113 0.000 0.855 63 Q CB 0.145 28.922 28.738 0.065 0.000 0.911 63 Q HN 0.658 nan 8.270 nan 0.000 0.438 64 A N 0.095 122.979 122.820 0.106 0.000 1.929 64 A HA 0.051 4.372 4.320 0.002 0.000 0.216 64 A C 2.175 179.810 177.584 0.087 0.000 1.176 64 A CA 1.355 53.440 52.037 0.079 0.000 0.628 64 A CB -0.741 18.298 19.000 0.066 0.000 0.816 64 A HN 0.359 nan 8.150 nan 0.000 0.444 65 A N -0.737 122.171 122.820 0.146 0.000 1.873 65 A HA -0.065 4.256 4.320 0.002 0.000 0.215 65 A C 2.108 179.690 177.584 -0.003 0.000 1.186 65 A CA 1.852 53.943 52.037 0.091 0.000 0.616 65 A CB -0.484 18.627 19.000 0.185 0.000 0.823 65 A HN 0.377 nan 8.150 nan 0.000 0.442 66 M N -0.789 118.844 119.600 0.055 0.000 2.149 66 M HA -0.180 4.301 4.480 0.002 0.000 0.261 66 M C 2.176 178.491 176.300 0.025 0.000 1.064 66 M CA 1.876 57.198 55.300 0.037 0.000 1.102 66 M CB -1.267 31.391 32.600 0.097 0.000 1.369 66 M HN 0.595 nan 8.290 nan 0.000 0.408 67 Q N -0.109 119.712 119.800 0.035 0.000 2.123 67 Q HA -0.051 4.291 4.340 0.002 0.000 0.199 67 Q C 2.050 178.055 176.000 0.009 0.000 0.966 67 Q CA 1.378 57.197 55.803 0.026 0.000 0.845 67 Q CB -0.233 28.523 28.738 0.030 0.000 0.907 67 Q HN 0.535 nan 8.270 nan 0.000 0.439 68 M N -0.774 118.826 119.600 0.000 0.000 2.175 68 M HA -0.119 4.363 4.480 0.002 0.000 0.264 68 M C 1.602 177.883 176.300 -0.032 0.000 1.063 68 M CA 1.186 56.477 55.300 -0.014 0.000 1.119 68 M CB -0.051 32.541 32.600 -0.012 0.000 1.377 68 M HN 0.412 nan 8.290 nan 0.000 0.415 69 L N 0.829 122.019 121.223 -0.055 0.000 2.027 69 L HA -0.153 4.188 4.340 0.002 0.000 0.206 69 L C 2.285 179.146 176.870 -0.016 0.000 1.074 69 L CA 2.065 56.861 54.840 -0.073 0.000 0.745 69 L CB -0.967 41.017 42.059 -0.125 0.000 0.898 69 L HN 0.342 nan 8.230 nan 0.000 0.433 70 K N -0.615 119.789 120.400 0.007 0.000 2.074 70 K HA -0.290 4.032 4.320 0.002 0.000 0.209 70 K C 2.129 178.744 176.600 0.025 0.000 1.048 70 K CA 1.855 58.164 56.287 0.037 0.000 0.926 70 K CB -0.181 32.342 32.500 0.039 0.000 0.713 70 K HN 0.395 nan 8.250 nan 0.000 0.444 71 E N 0.132 120.335 120.200 0.005 0.000 2.106 71 E HA -0.113 4.239 4.350 0.002 0.000 0.192 71 E C 1.608 178.193 176.600 -0.024 0.000 0.984 71 E CA 1.900 58.295 56.400 -0.008 0.000 0.806 71 E CB -0.349 29.344 29.700 -0.011 0.000 0.750 71 E HN 0.307 nan 8.360 nan 0.000 0.458 72 T N 0.615 115.155 114.554 -0.024 0.000 2.777 72 T HA -0.050 4.301 4.350 0.002 0.000 0.266 72 T C 1.913 176.582 174.700 -0.052 0.000 1.040 72 T CA 1.323 63.399 62.100 -0.040 0.000 1.141 72 T CB -0.262 68.589 68.868 -0.028 0.000 0.868 72 T HN 0.145 nan 8.240 nan 0.000 0.444 73 I N 1.670 122.254 120.570 0.022 0.000 2.118 73 I HA -0.250 3.922 4.170 0.002 0.000 0.241 73 I C 2.289 178.383 176.117 -0.039 0.000 1.070 73 I CA 1.525 62.890 61.300 0.109 0.000 1.327 73 I CB -0.458 37.703 38.000 0.267 0.000 1.034 73 I HN 0.336 nan 8.210 nan 0.000 0.405 74 N N 0.053 118.737 118.700 -0.028 0.000 2.223 74 N HA -0.183 4.558 4.740 0.002 0.000 0.185 74 N C 1.633 177.063 175.510 -0.133 0.000 1.016 74 N CA 0.876 53.886 53.050 -0.066 0.000 0.863 74 N CB -0.027 38.445 38.487 -0.026 0.000 0.983 74 N HN 0.441 nan 8.380 nan 0.000 0.429 75 E N 0.829 120.945 120.200 -0.139 0.000 2.106 75 E HA -0.123 4.229 4.350 0.002 0.000 0.192 75 E C 1.537 177.977 176.600 -0.268 0.000 0.984 75 E CA 0.672 56.980 56.400 -0.154 0.000 0.806 75 E CB 0.120 29.752 29.700 -0.114 0.000 0.750 75 E HN 0.325 nan 8.360 nan 0.000 0.458 76 E N 0.638 120.568 120.200 -0.450 0.000 2.106 76 E HA -0.128 4.223 4.350 0.002 0.000 0.192 76 E C 2.084 178.047 176.600 -1.061 0.000 0.984 76 E CA 0.875 56.749 56.400 -0.877 0.000 0.806 76 E CB -0.142 28.698 29.700 -1.433 0.000 0.750 76 E HN 0.226 nan 8.360 nan 0.000 0.458 77 A N 1.599 123.900 122.820 -0.865 0.000 1.902 77 A HA -0.093 4.228 4.320 0.002 0.000 0.217 77 A C 2.421 179.937 177.584 -0.114 0.000 1.181 77 A CA 2.039 53.803 52.037 -0.454 0.000 0.623 77 A CB -0.535 18.366 19.000 -0.166 0.000 0.818 77 A HN 0.265 nan 8.150 nan 0.000 0.443 78 A N -0.763 121.986 122.820 -0.119 0.000 1.930 78 A HA -0.102 4.219 4.320 0.002 0.000 0.217 78 A C 1.959 179.537 177.584 -0.010 0.000 1.175 78 A CA 1.537 53.554 52.037 -0.034 0.000 0.627 78 A CB -0.371 18.601 19.000 -0.047 0.000 0.815 78 A HN 0.454 nan 8.150 nan 0.000 0.443 79 E N -0.784 119.383 120.200 -0.055 0.000 2.077 79 E HA -0.187 4.164 4.350 0.002 0.000 0.193 79 E C 1.814 178.470 176.600 0.094 0.000 0.989 79 E CA 0.876 57.269 56.400 -0.012 0.000 0.800 79 E CB -0.416 29.254 29.700 -0.051 0.000 0.746 79 E HN 0.884 nan 8.360 nan 0.000 0.452 80 W N 2.434 123.722 121.300 -0.020 0.000 2.333 80 W HA -0.237 4.425 4.660 0.003 0.000 0.316 80 W C 1.139 177.791 176.519 0.221 0.000 1.215 80 W CA 1.858 59.310 57.345 0.178 0.000 1.278 80 W CB -0.361 29.217 29.460 0.198 0.000 1.154 80 W HN 0.018 nan 8.180 nan 0.000 0.486 81 D N -0.132 120.459 120.400 0.318 0.000 2.149 81 D HA -0.215 4.426 4.640 0.002 0.000 0.198 81 D C 2.231 178.558 176.300 0.045 0.000 0.990 81 D CA 1.824 55.934 54.000 0.184 0.000 0.839 81 D CB -0.545 40.346 40.800 0.152 0.000 0.948 81 D HN 0.196 nan 8.370 nan 0.000 0.460 82 R N 0.063 120.571 120.500 0.013 0.000 2.073 82 R HA -0.030 4.311 4.340 0.002 0.000 0.234 82 R C 2.076 178.312 176.300 -0.106 0.000 1.134 82 R CA 0.907 56.984 56.100 -0.039 0.000 0.952 82 R CB -0.191 30.085 30.300 -0.039 0.000 0.850 82 R HN 0.193 nan 8.270 nan 0.000 0.433 83 L N -0.496 120.629 121.223 -0.162 0.000 2.554 83 L HA 0.016 4.357 4.340 0.002 0.000 0.226 83 L C 0.066 176.542 176.870 -0.656 0.000 1.137 83 L CA 0.391 55.011 54.840 -0.366 0.000 0.863 83 L CB 0.016 41.831 42.059 -0.407 0.000 0.985 83 L HN 0.218 nan 8.230 nan 0.000 0.451 84 H N -0.086 118.777 119.070 -0.346 0.000 2.541 84 H HA 0.254 4.811 4.556 0.002 0.000 0.246 84 H C -2.243 172.994 175.328 -0.152 0.000 1.341 84 H CA -1.981 53.874 56.048 -0.322 0.000 1.469 84 H CB 0.180 29.577 29.762 -0.608 0.000 1.472 84 H HN -0.059 nan 8.280 nan 0.000 0.503 85 P HA -0.038 nan 4.420 nan 0.000 0.269 85 P C 0.184 177.432 177.300 -0.087 0.000 1.209 85 P CA -0.173 62.872 63.100 -0.092 0.000 0.776 85 P CB 1.271 32.869 31.700 -0.170 0.000 0.876 86 V N 3.715 123.602 119.914 -0.045 0.000 2.637 86 V HA 0.016 4.138 4.120 0.002 0.000 0.296 86 V C 0.484 176.523 176.094 -0.091 0.000 1.046 86 V CA 0.229 62.540 62.300 0.019 0.000 1.066 86 V CB -0.677 31.171 31.823 0.040 0.000 0.968 86 V HN 0.531 nan 8.190 nan 0.000 0.483 87 H N 2.414 121.504 119.070 0.032 0.000 2.504 87 H HA 0.653 5.210 4.556 0.002 0.000 0.322 87 H C 0.410 175.755 175.328 0.029 0.000 1.055 87 H CA 0.212 56.275 56.048 0.025 0.000 1.231 87 H CB 1.277 31.056 29.762 0.027 0.000 1.417 87 H HN 0.906 nan 8.280 nan 0.000 0.472 88 A N 2.837 125.722 122.820 0.108 0.000 2.280 88 A HA 0.718 5.039 4.320 0.002 0.000 0.268 88 A C 0.726 178.358 177.584 0.080 0.000 1.111 88 A CA 0.336 52.419 52.037 0.076 0.000 0.814 88 A CB -0.094 18.932 19.000 0.044 0.000 1.093 88 A HN 1.057 nan 8.150 nan 0.000 0.498 89 G N -0.600 108.235 108.800 0.058 0.000 2.440 89 G HA2 0.288 4.249 3.960 0.002 0.000 0.684 89 G HA3 0.288 4.249 3.960 0.002 0.000 0.684 89 G C -2.591 172.334 174.900 0.043 0.000 1.309 89 G CA -0.365 44.763 45.100 0.046 0.000 0.931 89 G HN 1.082 nan 8.290 nan 0.000 0.612 90 P HA 0.558 nan 4.420 nan 0.000 0.275 90 P C -0.245 177.073 177.300 0.030 0.000 1.228 90 P CA -0.278 62.840 63.100 0.029 0.000 0.786 90 P CB 0.865 32.578 31.700 0.022 0.000 0.927 91 I N 1.452 122.038 120.570 0.027 0.000 2.342 91 I HA 0.328 4.500 4.170 0.002 0.000 0.291 91 I C 0.972 177.102 176.117 0.021 0.000 1.010 91 I CA -0.693 60.622 61.300 0.026 0.000 1.308 91 I CB 1.241 39.255 38.000 0.024 0.000 1.400 91 I HN 0.433 nan 8.210 nan 0.000 0.488 92 A N 8.283 131.117 122.820 0.024 0.000 2.332 92 A HA 0.570 4.891 4.320 0.002 0.000 0.258 92 A C -2.397 175.200 177.584 0.022 0.000 1.087 92 A CA -1.239 50.812 52.037 0.023 0.000 0.802 92 A CB -0.347 18.670 19.000 0.028 0.000 1.042 92 A HN 0.451 nan 8.150 nan 0.000 0.489 93 P HA 0.369 nan 4.420 nan 0.000 0.271 93 P C 0.833 178.147 177.300 0.023 0.000 1.216 93 P CA 1.394 64.501 63.100 0.012 0.000 0.771 93 P CB 0.886 32.590 31.700 0.006 0.000 0.864 94 G N 0.974 109.787 108.800 0.023 0.000 2.195 94 G HA2 -0.236 3.725 3.960 0.002 0.000 0.246 94 G HA3 -0.236 3.725 3.960 0.002 0.000 0.246 94 G C 0.161 175.124 174.900 0.106 0.000 0.984 94 G CA -0.124 45.003 45.100 0.044 0.000 0.633 94 G HN 0.584 nan 8.290 nan 0.000 0.525 95 Q N -0.823 119.024 119.800 0.077 0.000 2.418 95 Q HA 0.904 5.245 4.340 0.002 0.000 0.276 95 Q C -0.070 175.937 176.000 0.012 0.000 1.081 95 Q CA -0.788 55.064 55.803 0.081 0.000 0.864 95 Q CB 1.396 30.171 28.738 0.061 0.000 1.384 95 Q HN 0.360 nan 8.270 nan 0.000 0.467 96 M N 0.465 120.054 119.600 -0.019 0.000 2.575 96 M HA 0.413 4.894 4.480 0.002 0.000 0.284 96 M C -1.202 175.159 176.300 0.102 0.000 1.253 96 M CA -0.847 54.444 55.300 -0.016 0.000 0.861 96 M CB 2.416 34.926 32.600 -0.150 0.000 1.733 96 M HN 0.590 nan 8.290 nan 0.000 0.462 97 R N 0.909 121.486 120.500 0.128 0.000 2.644 97 R HA 0.012 4.353 4.340 0.002 0.000 0.265 97 R C -0.914 175.604 176.300 0.363 0.000 0.985 97 R CA 0.364 56.588 56.100 0.208 0.000 1.097 97 R CB -0.015 30.389 30.300 0.173 0.000 0.931 97 R HN 0.563 nan 8.270 nan 0.000 0.419 98 E N 3.347 123.683 120.200 0.228 0.000 2.290 98 E HA 0.136 4.487 4.350 0.002 0.000 0.277 98 E C -1.946 174.725 176.600 0.118 0.000 1.035 98 E CA -1.818 54.678 56.400 0.160 0.000 0.873 98 E CB 0.767 30.561 29.700 0.156 0.000 1.029 98 E HN 0.498 nan 8.360 nan 0.000 0.419 99 P HA 0.059 nan 4.420 nan 0.000 0.271 99 P C -0.510 176.732 177.300 -0.096 0.000 1.216 99 P CA -0.046 62.807 63.100 -0.411 0.000 0.776 99 P CB 0.757 31.710 31.700 -1.245 0.000 0.881 100 R N 1.468 121.946 120.500 -0.037 0.000 2.549 100 R HA 0.335 4.676 4.340 0.002 0.000 0.259 100 R C 1.948 178.211 176.300 -0.061 0.000 1.095 100 R CA -0.403 55.748 56.100 0.086 0.000 1.148 100 R CB -0.292 30.067 30.300 0.098 0.000 1.181 100 R HN 0.562 nan 8.270 nan 0.000 0.571 101 G N 0.348 109.207 108.800 0.098 0.000 2.476 101 G HA2 -0.330 3.631 3.960 0.002 0.000 0.218 101 G HA3 -0.330 3.631 3.960 0.002 0.000 0.218 101 G C 1.442 176.340 174.900 -0.002 0.000 1.164 101 G CA 1.421 46.557 45.100 0.059 0.000 0.768 101 G HN 0.641 nan 8.290 nan 0.000 0.560 102 S N 0.862 116.558 115.700 -0.006 0.000 2.383 102 S HA -0.160 4.311 4.470 0.002 0.000 0.229 102 S C 1.804 176.354 174.600 -0.084 0.000 1.030 102 S CA 1.881 60.063 58.200 -0.030 0.000 1.002 102 S CB -0.358 62.843 63.200 0.002 0.000 0.829 102 S HN 0.392 nan 8.310 nan 0.000 0.467 103 D N 1.546 121.887 120.400 -0.098 0.000 2.149 103 D HA 0.082 4.724 4.640 0.002 0.000 0.201 103 D C 2.013 178.170 176.300 -0.238 0.000 0.972 103 D CA 0.984 54.931 54.000 -0.088 0.000 0.835 103 D CB -0.321 40.463 40.800 -0.027 0.000 0.966 103 D HN 0.445 nan 8.370 nan 0.000 0.476 104 I N 1.526 121.831 120.570 -0.442 0.000 2.163 104 I HA -0.262 3.909 4.170 0.002 0.000 0.243 104 I C 2.380 178.065 176.117 -0.720 0.000 1.085 104 I CA 1.142 62.063 61.300 -0.632 0.000 1.347 104 I CB -0.171 37.288 38.000 -0.902 0.000 1.044 104 I HN -0.081 nan 8.210 nan 0.000 0.408 105 A N 0.040 122.451 122.820 -0.682 0.000 2.168 105 A HA 0.121 4.442 4.320 0.002 0.000 0.215 105 A C 1.906 179.092 177.584 -0.663 0.000 1.152 105 A CA 1.072 52.459 52.037 -1.084 0.000 0.716 105 A CB -0.728 18.044 19.000 -0.380 0.000 0.794 105 A HN 0.656 nan 8.150 nan 0.000 0.465 106 G N -2.418 106.179 108.800 -0.338 0.000 2.157 106 G HA2 -0.288 3.673 3.960 0.002 0.000 0.248 106 G HA3 -0.288 3.673 3.960 0.002 0.000 0.248 106 G C 0.893 175.759 174.900 -0.056 0.000 0.979 106 G CA 1.024 46.045 45.100 -0.132 0.000 0.650 106 G HN 0.457 nan 8.290 nan 0.000 0.529 107 T N 0.446 114.966 114.554 -0.058 0.000 2.851 107 T HA 0.032 4.383 4.350 0.002 0.000 0.262 107 T C 2.480 177.182 174.700 0.003 0.000 1.043 107 T CA 2.439 64.531 62.100 -0.013 0.000 1.140 107 T CB -0.228 68.634 68.868 -0.012 0.000 0.872 107 T HN 0.973 nan 8.240 nan 0.000 0.446 108 T N 0.033 114.591 114.554 0.006 0.000 3.054 108 T HA 0.260 4.612 4.350 0.002 0.000 0.255 108 T C 0.706 175.435 174.700 0.049 0.000 1.035 108 T CA -0.385 61.731 62.100 0.027 0.000 0.941 108 T CB -0.047 68.842 68.868 0.034 0.000 1.026 108 T HN 0.323 nan 8.240 nan 0.000 0.533 109 S N 1.816 117.549 115.700 0.055 0.000 2.501 109 S HA 0.611 5.082 4.470 0.002 0.000 0.301 109 S C 0.134 174.744 174.600 0.017 0.000 1.096 109 S CA -0.672 57.578 58.200 0.083 0.000 1.063 109 S CB 1.401 64.749 63.200 0.247 0.000 1.042 109 S HN 0.472 nan 8.310 nan 0.000 0.494 110 T N 0.710 115.244 114.554 -0.033 0.000 2.868 110 T HA 0.300 4.651 4.350 0.002 0.000 0.292 110 T C 1.169 175.816 174.700 -0.087 0.000 1.028 110 T CA -0.738 61.324 62.100 -0.064 0.000 1.059 110 T CB 0.557 69.371 68.868 -0.090 0.000 0.991 110 T HN 0.592 nan 8.240 nan 0.000 0.531 111 L N 0.883 122.049 121.223 -0.095 0.000 2.013 111 L HA -0.114 4.227 4.340 0.002 0.000 0.212 111 L C 2.780 179.541 176.870 -0.181 0.000 1.073 111 L CA 2.133 56.889 54.840 -0.139 0.000 0.753 111 L CB -1.363 40.586 42.059 -0.184 0.000 0.890 111 L HN 0.993 nan 8.230 nan 0.000 0.432 112 Q N -0.585 119.106 119.800 -0.182 0.000 2.061 112 Q HA -0.258 4.083 4.340 0.002 0.000 0.204 112 Q C 2.036 177.880 176.000 -0.260 0.000 0.984 112 Q CA 2.208 57.895 55.803 -0.193 0.000 0.846 112 Q CB -0.154 28.490 28.738 -0.157 0.000 0.902 112 Q HN 0.711 nan 8.270 nan 0.000 0.421 113 E N 0.172 120.170 120.200 -0.337 0.000 2.085 113 E HA -0.264 4.088 4.350 0.002 0.000 0.194 113 E C 2.167 178.361 176.600 -0.676 0.000 0.994 113 E CA 1.540 57.540 56.400 -0.667 0.000 0.801 113 E CB -0.093 29.178 29.700 -0.714 0.000 0.743 113 E HN 0.477 nan 8.360 nan 0.000 0.453 114 Q N 0.380 120.054 119.800 -0.210 0.000 2.061 114 Q HA -0.165 4.176 4.340 0.002 0.000 0.204 114 Q C 2.276 178.301 176.000 0.040 0.000 0.984 114 Q CA 1.311 57.177 55.803 0.105 0.000 0.846 114 Q CB -0.132 28.654 28.738 0.081 0.000 0.902 114 Q HN 0.353 nan 8.270 nan 0.000 0.421 115 I N 0.021 120.550 120.570 -0.069 0.000 2.353 115 I HA -0.153 4.018 4.170 0.002 0.000 0.248 115 I C 2.297 178.402 176.117 -0.021 0.000 1.119 115 I CA 0.914 62.199 61.300 -0.026 0.000 1.417 115 I CB -0.549 37.406 38.000 -0.076 0.000 1.078 115 I HN 0.294 nan 8.210 nan 0.000 0.421 116 G N 0.512 109.236 108.800 -0.126 0.000 2.442 116 G HA2 -0.228 3.733 3.960 0.002 0.000 0.219 116 G HA3 -0.228 3.733 3.960 0.002 0.000 0.219 116 G C 1.367 176.274 174.900 0.012 0.000 1.141 116 G CA 0.318 45.347 45.100 -0.117 0.000 0.763 116 G HN 0.317 nan 8.290 nan 0.000 0.554 117 W N 0.410 121.713 121.300 0.005 0.000 2.407 117 W HA 0.175 4.836 4.660 0.002 0.000 0.305 117 W C 2.707 179.240 176.519 0.023 0.000 1.196 117 W CA 0.521 57.864 57.345 -0.004 0.000 1.311 117 W CB -0.724 28.703 29.460 -0.055 0.000 1.135 117 W HN 0.221 nan 8.180 nan 0.000 0.514 118 M N -0.774 118.976 119.600 0.250 0.000 2.394 118 M HA -0.077 4.404 4.480 0.002 0.000 0.264 118 M C 1.586 177.955 176.300 0.115 0.000 1.073 118 M CA 1.311 56.697 55.300 0.144 0.000 1.111 118 M CB -0.484 32.175 32.600 0.098 0.000 1.401 118 M HN -0.255 nan 8.290 nan 0.000 0.448 119 T N -1.315 113.310 114.554 0.117 0.000 3.054 119 T HA 0.051 4.402 4.350 0.002 0.000 0.255 119 T C 0.414 175.165 174.700 0.085 0.000 1.035 119 T CA -0.168 61.979 62.100 0.079 0.000 0.941 119 T CB -0.046 68.850 68.868 0.047 0.000 1.026 119 T HN 0.301 nan 8.240 nan 0.000 0.533 120 H N 2.007 121.108 119.070 0.051 0.000 2.660 120 H HA 0.288 4.845 4.556 0.002 0.000 0.374 120 H C -0.298 175.056 175.328 0.044 0.000 1.291 120 H CA 0.343 56.419 56.048 0.047 0.000 1.437 120 H CB 0.767 30.579 29.762 0.083 0.000 1.509 120 H HN 0.089 nan 8.280 nan 0.000 0.614 121 N N 2.917 121.371 118.700 -0.411 0.000 2.569 121 N HA 0.230 4.971 4.740 0.002 0.000 0.254 121 N C -2.667 172.876 175.510 0.055 0.000 1.004 121 N CA -1.507 51.471 53.050 -0.120 0.000 0.904 121 N CB 0.963 39.337 38.487 -0.187 0.000 1.165 121 N HN 0.393 nan 8.380 nan 0.000 0.513 122 P HA 0.338 nan 4.420 nan 0.000 0.275 122 P C -2.813 174.648 177.300 0.269 0.000 1.228 122 P CA -0.983 62.219 63.100 0.170 0.000 0.786 122 P CB 0.684 32.456 31.700 0.121 0.000 0.927 123 P HA 0.315 nan 4.420 nan 0.000 0.276 123 P C -0.405 176.976 177.300 0.135 0.000 1.252 123 P CA -0.222 62.991 63.100 0.189 0.000 0.802 123 P CB 1.033 32.804 31.700 0.119 0.000 1.035 124 I N 1.933 122.579 120.570 0.127 0.000 2.382 124 I HA 0.229 4.400 4.170 0.002 0.000 0.285 124 I C -2.205 173.909 176.117 -0.005 0.000 1.007 124 I CA -2.650 58.665 61.300 0.025 0.000 1.142 124 I CB 2.001 39.949 38.000 -0.087 0.000 1.289 124 I HN 0.061 nan 8.210 nan 0.000 0.453 125 P HA 0.051 nan 4.420 nan 0.000 0.231 125 P C 1.167 178.378 177.300 -0.149 0.000 1.811 125 P CA -0.225 62.846 63.100 -0.048 0.000 1.051 125 P CB 0.230 31.912 31.700 -0.030 0.000 1.951 126 V N 0.786 120.590 119.914 -0.183 0.000 2.469 126 V HA -0.118 4.003 4.120 0.002 0.000 0.251 126 V C 2.183 178.134 176.094 -0.237 0.000 1.064 126 V CA 2.247 64.351 62.300 -0.327 0.000 1.066 126 V CB -1.985 29.649 31.823 -0.314 0.000 0.667 126 V HN 0.318 nan 8.190 nan 0.000 0.461 127 G N 0.118 108.855 108.800 -0.105 0.000 2.408 127 G HA2 -0.238 3.724 3.960 0.002 0.000 0.217 127 G HA3 -0.238 3.724 3.960 0.002 0.000 0.217 127 G C 1.560 176.396 174.900 -0.106 0.000 1.150 127 G CA 0.802 45.866 45.100 -0.059 0.000 0.776 127 G HN 0.687 nan 8.290 nan 0.000 0.542 128 E N 0.187 120.315 120.200 -0.120 0.000 2.106 128 E HA -0.076 4.275 4.350 0.002 0.000 0.192 128 E C 2.369 178.848 176.600 -0.201 0.000 0.984 128 E CA 0.654 56.980 56.400 -0.123 0.000 0.806 128 E CB -0.190 29.463 29.700 -0.078 0.000 0.750 128 E HN 0.494 nan 8.360 nan 0.000 0.458 129 I N 0.298 120.678 120.570 -0.316 0.000 2.353 129 I HA -0.201 3.970 4.170 0.002 0.000 0.248 129 I C 2.383 177.967 176.117 -0.888 0.000 1.119 129 I CA 0.692 61.686 61.300 -0.510 0.000 1.417 129 I CB -0.311 37.343 38.000 -0.577 0.000 1.078 129 I HN 0.187 nan 8.210 nan 0.000 0.421 130 Y N 2.041 121.783 120.300 -0.930 0.000 2.242 130 Y HA -0.239 4.312 4.550 0.002 0.000 0.291 130 Y C 2.456 178.135 175.900 -0.369 0.000 1.137 130 Y CA 1.461 59.060 58.100 -0.835 0.000 1.181 130 Y CB -0.360 37.798 38.460 -0.504 0.000 0.989 130 Y HN 0.052 nan 8.280 nan 0.000 0.527 131 K N 0.003 120.247 120.400 -0.260 0.000 2.097 131 K HA -0.147 4.174 4.320 0.002 0.000 0.205 131 K C 2.293 178.834 176.600 -0.098 0.000 1.050 131 K CA 0.952 57.129 56.287 -0.183 0.000 0.938 131 K CB -0.081 32.355 32.500 -0.106 0.000 0.718 131 K HN 0.195 nan 8.250 nan 0.000 0.442 132 R N -0.096 120.341 120.500 -0.104 0.000 2.096 132 R HA -0.174 4.167 4.340 0.002 0.000 0.240 132 R C 2.085 178.487 176.300 0.169 0.000 1.139 132 R CA 1.962 58.073 56.100 0.018 0.000 0.952 132 R CB -0.412 29.906 30.300 0.030 0.000 0.854 132 R HN 0.399 nan 8.270 nan 0.000 0.436 133 W N 0.731 122.038 121.300 0.011 0.000 2.358 133 W HA -0.072 4.589 4.660 0.002 0.000 0.303 133 W C 2.073 178.554 176.519 -0.064 0.000 1.208 133 W CA 0.260 57.614 57.345 0.016 0.000 1.274 133 W CB -1.022 28.499 29.460 0.101 0.000 1.138 133 W HN 0.080 nan 8.180 nan 0.000 0.515 134 I N -0.125 120.466 120.570 0.035 0.000 2.286 134 I HA -0.286 3.885 4.170 0.002 0.000 0.248 134 I C 2.267 178.290 176.117 -0.157 0.000 1.115 134 I CA 1.260 62.466 61.300 -0.158 0.000 1.392 134 I CB -0.538 37.232 38.000 -0.384 0.000 1.065 134 I HN -0.171 nan 8.210 nan 0.000 0.418 135 I N 0.240 120.769 120.570 -0.070 0.000 2.315 135 I HA -0.264 3.908 4.170 0.002 0.000 0.248 135 I C 2.353 178.460 176.117 -0.018 0.000 1.117 135 I CA 1.243 62.519 61.300 -0.041 0.000 1.404 135 I CB -0.157 37.858 38.000 0.025 0.000 1.071 135 I HN 0.188 nan 8.210 nan 0.000 0.419 136 L N 0.300 121.538 121.223 0.026 0.000 2.046 136 L HA -0.140 4.201 4.340 0.002 0.000 0.208 136 L C 2.667 179.529 176.870 -0.014 0.000 1.077 136 L CA 1.598 56.455 54.840 0.027 0.000 0.747 136 L CB -1.099 40.998 42.059 0.064 0.000 0.896 136 L HN 0.297 nan 8.230 nan 0.000 0.432 137 G N 0.061 108.838 108.800 -0.037 0.000 2.421 137 G HA2 -0.223 3.738 3.960 0.002 0.000 0.216 137 G HA3 -0.223 3.738 3.960 0.002 0.000 0.216 137 G C 1.625 176.447 174.900 -0.130 0.000 1.171 137 G CA 0.648 45.700 45.100 -0.081 0.000 0.775 137 G HN 0.225 nan 8.290 nan 0.000 0.543 138 L N 0.440 121.562 121.223 -0.167 0.000 2.042 138 L HA -0.157 4.184 4.340 0.002 0.000 0.210 138 L C 2.801 179.615 176.870 -0.093 0.000 1.076 138 L CA 1.073 55.801 54.840 -0.188 0.000 0.749 138 L CB -0.517 41.437 42.059 -0.174 0.000 0.893 138 L HN 0.211 nan 8.230 nan 0.000 0.432 139 N N 0.291 118.964 118.700 -0.045 0.000 2.060 139 N HA -0.280 4.462 4.740 0.002 0.000 0.195 139 N C 1.880 177.385 175.510 -0.008 0.000 1.028 139 N CA 1.783 54.827 53.050 -0.009 0.000 0.861 139 N CB -0.134 38.355 38.487 0.004 0.000 1.029 139 N HN 0.358 nan 8.380 nan 0.000 0.428 140 K N 0.809 121.194 120.400 -0.024 0.000 2.103 140 K HA 0.034 4.355 4.320 0.002 0.000 0.204 140 K C 2.087 178.684 176.600 -0.006 0.000 1.052 140 K CA 0.590 56.869 56.287 -0.013 0.000 0.945 140 K CB 0.038 32.524 32.500 -0.023 0.000 0.722 140 K HN 0.086 nan 8.250 nan 0.000 0.443 141 I N 0.317 120.860 120.570 -0.045 0.000 2.353 141 I HA -0.202 3.969 4.170 0.002 0.000 0.248 141 I C 1.917 178.104 176.117 0.117 0.000 1.119 141 I CA 0.501 61.790 61.300 -0.018 0.000 1.417 141 I CB 0.103 37.962 38.000 -0.234 0.000 1.078 141 I HN -0.042 nan 8.210 nan 0.000 0.421 142 V N 0.798 120.752 119.914 0.067 0.000 2.594 142 V HA -0.252 3.869 4.120 0.002 0.000 0.253 142 V C 2.391 178.582 176.094 0.162 0.000 1.069 142 V CA 1.533 63.916 62.300 0.139 0.000 1.082 142 V CB -0.789 31.084 31.823 0.083 0.000 0.680 142 V HN 0.394 nan 8.190 nan 0.000 0.469 143 R N 0.015 120.577 120.500 0.104 0.000 2.323 143 R HA 0.003 4.345 4.340 0.002 0.000 0.198 143 R C 1.821 178.169 176.300 0.080 0.000 0.988 143 R CA 0.655 56.803 56.100 0.080 0.000 1.041 143 R CB -0.079 30.249 30.300 0.047 0.000 0.926 143 R HN 0.600 nan 8.270 nan 0.000 0.476 144 M N -1.274 118.401 119.600 0.126 0.000 2.367 144 M HA 0.050 4.532 4.480 0.002 0.000 0.256 144 M C -0.434 175.837 176.300 -0.049 0.000 1.091 144 M CA 0.662 55.987 55.300 0.042 0.000 1.049 144 M CB 0.720 33.336 32.600 0.025 0.000 1.406 144 M HN -0.051 nan 8.290 nan 0.000 0.498 145 Y N 0.735 121.072 120.300 0.061 0.000 2.720 145 Y HA 0.445 4.996 4.550 0.001 0.000 0.277 145 Y C 0.864 176.794 175.900 0.051 0.000 1.144 145 Y CA -0.398 57.743 58.100 0.070 0.000 1.221 145 Y CB -0.076 38.446 38.460 0.103 0.000 1.163 145 Y HN 0.104 nan 8.280 nan 0.000 0.537 146 S N 0.000 115.783 115.700 0.139 0.000 2.498 146 S HA 0.000 4.471 4.470 0.002 0.000 0.327 146 S CA 0.000 58.256 58.200 0.094 0.000 1.107 146 S CB 0.000 63.239 63.200 0.066 0.000 0.593 146 S HN 0.000 nan 8.310 nan 0.000 0.517