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 1m9f_1_C DATA FIRST_RESID 1 DATA SEQUENCE PIVQNLQGQM VHQAISPRTL NAWVKVVEEK AFSPEVIPMF SALSEGATPQ DATA SEQUENCE DLNTMLNTVG GHQAAMQMLK ETINEEAAEW DRLHPVAMGP 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 0.000 177.178 177.300 -0.203 0.000 1.155 1 P CA 0.000 63.009 63.100 -0.151 0.000 0.800 1 P CB 0.000 31.620 31.700 -0.133 0.000 0.726 2 I N 1.104 121.620 120.570 -0.089 0.000 2.392 2 I HA 0.602 4.773 4.170 0.002 0.000 0.295 2 I C 0.639 176.719 176.117 -0.062 0.000 0.985 2 I CA -0.715 60.548 61.300 -0.061 0.000 1.221 2 I CB 1.240 39.242 38.000 0.003 0.000 1.366 2 I HN 0.410 nan 8.210 nan 0.000 0.467 3 V N 3.508 123.386 119.914 -0.060 0.000 3.156 3 V HA 0.573 4.694 4.120 0.002 0.000 0.310 3 V C -0.677 175.398 176.094 -0.031 0.000 1.234 3 V CA -0.928 61.343 62.300 -0.049 0.000 1.065 3 V CB 2.163 33.949 31.823 -0.061 0.000 1.088 3 V HN 0.743 nan 8.190 nan 0.000 0.451 4 Q N 2.143 121.927 119.800 -0.026 0.000 2.257 4 Q HA 0.407 4.749 4.340 0.002 0.000 0.255 4 Q C -0.794 175.195 176.000 -0.018 0.000 0.920 4 Q CA -0.529 55.263 55.803 -0.018 0.000 0.927 4 Q CB 1.693 30.421 28.738 -0.017 0.000 1.229 4 Q HN 1.004 nan 8.270 nan 0.000 0.433 5 N N 2.142 120.833 118.700 -0.014 0.000 2.538 5 N HA 0.156 4.898 4.740 0.002 0.000 0.292 5 N C 0.751 176.255 175.510 -0.011 0.000 1.262 5 N CA -0.457 52.586 53.050 -0.012 0.000 0.976 5 N CB 0.310 38.792 38.487 -0.009 0.000 1.161 5 N HN 0.564 nan 8.380 nan 0.000 0.598 6 L N -1.151 120.067 121.223 -0.010 0.000 2.191 6 L HA -0.122 4.219 4.340 0.002 0.000 0.212 6 L C 1.397 178.262 176.870 -0.008 0.000 1.103 6 L CA 1.258 56.093 54.840 -0.009 0.000 0.769 6 L CB -0.473 41.581 42.059 -0.008 0.000 0.908 6 L HN 0.512 nan 8.230 nan 0.000 0.438 7 Q N -0.077 119.719 119.800 -0.007 0.000 2.403 7 Q HA 0.165 4.507 4.340 0.002 0.000 0.203 7 Q C 1.458 177.453 176.000 -0.007 0.000 0.932 7 Q CA 0.710 56.509 55.803 -0.007 0.000 0.945 7 Q CB 0.293 29.027 28.738 -0.006 0.000 1.045 7 Q HN 0.431 nan 8.270 nan 0.000 0.511 8 G N 0.625 109.421 108.800 -0.008 0.000 2.143 8 G HA2 -0.294 3.667 3.960 0.002 0.000 0.248 8 G HA3 -0.294 3.667 3.960 0.002 0.000 0.248 8 G C -0.238 174.657 174.900 -0.008 0.000 0.991 8 G CA 0.281 45.376 45.100 -0.008 0.000 0.689 8 G HN 0.419 nan 8.290 nan 0.000 0.522 9 Q N -0.300 119.496 119.800 -0.007 0.000 2.241 9 Q HA 0.744 5.086 4.340 0.002 0.000 0.254 9 Q C 0.013 176.011 176.000 -0.003 0.000 0.917 9 Q CA -1.100 54.700 55.803 -0.005 0.000 0.919 9 Q CB 1.411 30.146 28.738 -0.004 0.000 1.237 9 Q HN 0.114 nan 8.270 nan 0.000 0.434 10 M N 3.097 122.696 119.600 -0.000 0.000 2.227 10 M HA 0.230 4.711 4.480 0.002 0.000 0.349 10 M C -0.223 176.084 176.300 0.012 0.000 1.443 10 M CA -0.336 54.966 55.300 0.003 0.000 1.110 10 M CB 0.327 32.931 32.600 0.008 0.000 1.773 10 M HN 0.675 nan 8.290 nan 0.000 0.463 11 V N 0.581 120.500 119.914 0.009 0.000 3.130 11 V HA 0.570 4.692 4.120 0.002 0.000 0.310 11 V C -0.392 175.717 176.094 0.026 0.000 1.158 11 V CA -1.053 61.265 62.300 0.030 0.000 1.029 11 V CB 2.155 33.991 31.823 0.023 0.000 1.057 11 V HN 0.826 nan 8.190 nan 0.000 0.436 12 H N 1.629 120.690 119.070 -0.015 0.000 2.582 12 H HA 0.519 5.076 4.556 0.002 0.000 0.345 12 H C -0.926 174.392 175.328 -0.016 0.000 1.104 12 H CA 0.094 56.133 56.048 -0.016 0.000 1.390 12 H CB 1.673 31.425 29.762 -0.017 0.000 1.461 12 H HN 0.879 nan 8.280 nan 0.000 0.551 13 Q N 2.712 122.036 119.800 -0.793 0.000 2.347 13 Q HA 0.525 4.866 4.340 0.002 0.000 0.271 13 Q C -1.242 174.436 176.000 -0.535 0.000 1.064 13 Q CA -0.979 54.554 55.803 -0.451 0.000 0.800 13 Q CB 1.928 30.522 28.738 -0.240 0.000 1.304 13 Q HN 0.812 nan 8.270 nan 0.000 0.438 14 A N 3.556 126.289 122.820 -0.145 0.000 2.466 14 A HA 0.162 4.484 4.320 0.002 0.000 0.238 14 A C 0.051 177.599 177.584 -0.060 0.000 1.074 14 A CA -0.239 51.791 52.037 -0.012 0.000 0.774 14 A CB 0.098 19.133 19.000 0.058 0.000 1.015 14 A HN 0.882 nan 8.150 nan 0.000 0.498 15 I N 1.406 121.964 120.570 -0.019 0.000 2.648 15 I HA 0.070 4.242 4.170 0.002 0.000 0.284 15 I C 0.971 177.077 176.117 -0.019 0.000 1.153 15 I CA 0.214 61.496 61.300 -0.030 0.000 1.426 15 I CB 0.748 38.743 38.000 -0.009 0.000 1.381 15 I HN 0.689 nan 8.210 nan 0.000 0.571 16 S N 8.941 124.623 115.700 -0.030 0.000 2.510 16 S HA 0.259 4.730 4.470 0.002 0.000 0.279 16 S C -1.324 173.278 174.600 0.004 0.000 1.284 16 S CA -1.198 56.992 58.200 -0.016 0.000 1.059 16 S CB 0.970 64.157 63.200 -0.023 0.000 0.901 16 S HN 0.527 nan 8.310 nan 0.000 0.491 17 P HA -0.042 nan 4.420 nan 0.000 0.221 17 P C 1.124 178.441 177.300 0.027 0.000 1.150 17 P CA 0.867 63.982 63.100 0.025 0.000 0.800 17 P CB 0.113 31.827 31.700 0.022 0.000 0.787 18 R N -0.478 120.032 120.500 0.017 0.000 2.081 18 R HA -0.047 4.294 4.340 0.002 0.000 0.235 18 R C 2.288 178.603 176.300 0.026 0.000 1.131 18 R CA 1.931 58.042 56.100 0.017 0.000 0.960 18 R CB -1.201 29.103 30.300 0.007 0.000 0.856 18 R HN 0.186 nan 8.270 nan 0.000 0.436 19 T N 1.488 116.053 114.554 0.019 0.000 2.821 19 T HA -0.051 4.300 4.350 0.002 0.000 0.267 19 T C 1.849 176.593 174.700 0.073 0.000 1.046 19 T CA 0.871 62.987 62.100 0.027 0.000 1.139 19 T CB -0.094 68.767 68.868 -0.012 0.000 0.871 19 T HN 0.117 nan 8.240 nan 0.000 0.454 20 L N 1.164 122.431 121.223 0.074 0.000 2.046 20 L HA -0.112 4.230 4.340 0.002 0.000 0.208 20 L C 2.667 179.634 176.870 0.161 0.000 1.077 20 L CA 1.008 55.934 54.840 0.144 0.000 0.747 20 L CB -0.548 41.578 42.059 0.111 0.000 0.896 20 L HN 0.244 nan 8.230 nan 0.000 0.432 21 N N -0.008 118.748 118.700 0.092 0.000 2.244 21 N HA -0.118 4.623 4.740 0.002 0.000 0.183 21 N C 1.852 177.395 175.510 0.055 0.000 1.016 21 N CA 1.369 54.455 53.050 0.061 0.000 0.866 21 N CB -0.003 38.505 38.487 0.035 0.000 0.980 21 N HN 0.313 nan 8.380 nan 0.000 0.430 22 A N 1.114 123.978 122.820 0.074 0.000 1.930 22 A HA -0.155 4.167 4.320 0.002 0.000 0.217 22 A C 2.067 179.721 177.584 0.117 0.000 1.175 22 A CA 0.846 52.925 52.037 0.071 0.000 0.627 22 A CB -1.093 17.949 19.000 0.070 0.000 0.815 22 A HN 0.605 nan 8.150 nan 0.000 0.443 23 W N 0.769 122.057 121.300 -0.019 0.000 2.335 23 W HA -0.197 4.464 4.660 0.002 0.000 0.311 23 W C 1.681 178.190 176.519 -0.016 0.000 1.213 23 W CA 1.977 59.317 57.345 -0.008 0.000 1.274 23 W CB -0.222 29.249 29.460 0.019 0.000 1.148 23 W HN 0.189 nan 8.180 nan 0.000 0.498 24 V N 1.927 121.753 119.914 -0.147 0.000 2.324 24 V HA -0.341 3.781 4.120 0.002 0.000 0.250 24 V C 2.556 178.491 176.094 -0.264 0.000 1.060 24 V CA 2.124 64.269 62.300 -0.258 0.000 1.042 24 V CB -0.802 30.978 31.823 -0.071 0.000 0.650 24 V HN 0.077 nan 8.190 nan 0.000 0.450 25 K N -0.450 119.851 120.400 -0.164 0.000 2.155 25 K HA -0.006 4.316 4.320 0.002 0.000 0.203 25 K C 2.093 178.580 176.600 -0.188 0.000 1.052 25 K CA 0.834 57.039 56.287 -0.137 0.000 0.948 25 K CB -0.564 31.893 32.500 -0.071 0.000 0.728 25 K HN 0.406 nan 8.250 nan 0.000 0.448 26 V N 1.172 120.950 119.914 -0.227 0.000 2.295 26 V HA -0.206 3.915 4.120 0.002 0.000 0.246 26 V C 2.451 178.276 176.094 -0.449 0.000 1.049 26 V CA 1.489 63.627 62.300 -0.270 0.000 1.024 26 V CB -0.368 31.335 31.823 -0.199 0.000 0.648 26 V HN -0.034 nan 8.190 nan 0.000 0.447 27 V N -0.484 119.010 119.914 -0.699 0.000 2.453 27 V HA -0.211 3.911 4.120 0.002 0.000 0.247 27 V C 2.357 178.172 176.094 -0.464 0.000 1.048 27 V CA 1.753 63.568 62.300 -0.809 0.000 1.049 27 V CB -0.581 30.626 31.823 -1.028 0.000 0.672 27 V HN 0.602 nan 8.190 nan 0.000 0.457 28 E N 0.010 120.023 120.200 -0.312 0.000 2.077 28 E HA -0.281 4.071 4.350 0.002 0.000 0.193 28 E C 2.233 178.757 176.600 -0.127 0.000 0.989 28 E CA 1.595 57.899 56.400 -0.160 0.000 0.800 28 E CB -0.033 29.595 29.700 -0.121 0.000 0.746 28 E HN 0.612 nan 8.360 nan 0.000 0.452 29 E N 0.794 120.905 120.200 -0.148 0.000 2.170 29 E HA -0.080 4.272 4.350 0.002 0.000 0.191 29 E C 1.288 177.821 176.600 -0.113 0.000 0.981 29 E CA 1.130 57.467 56.400 -0.105 0.000 0.830 29 E CB 0.289 29.937 29.700 -0.087 0.000 0.775 29 E HN -0.038 nan 8.360 nan 0.000 0.470 30 K N -0.503 119.784 120.400 -0.187 0.000 2.402 30 K HA 0.396 4.718 4.320 0.002 0.000 0.204 30 K C 0.643 177.070 176.600 -0.288 0.000 1.056 30 K CA 0.255 56.427 56.287 -0.191 0.000 1.069 30 K CB 0.921 33.309 32.500 -0.186 0.000 0.888 30 K HN 0.176 nan 8.250 nan 0.000 0.546 31 A N 1.603 124.174 122.820 -0.415 0.000 5.585 31 A HA -0.284 4.037 4.320 0.002 0.000 0.295 31 A C 0.001 176.873 177.584 -1.186 0.000 1.985 31 A CA 1.290 52.902 52.037 -0.708 0.000 0.716 31 A CB -1.445 17.426 19.000 -0.215 0.000 1.237 31 A HN 0.271 nan 8.150 nan 0.000 0.371 32 F N 1.322 120.582 119.950 -1.149 0.000 2.893 32 F HA 0.443 4.971 4.527 0.002 0.000 0.340 32 F C 1.301 176.839 175.800 -0.436 0.000 1.300 32 F CA 0.514 58.001 58.000 -0.854 0.000 1.227 32 F CB 0.605 38.996 39.000 -1.014 0.000 1.044 32 F HN 0.795 nan 8.300 nan 0.000 0.512 33 S N 0.044 115.640 115.700 -0.172 0.000 2.584 33 S HA 0.159 4.630 4.470 0.002 0.000 0.270 33 S C -1.512 173.100 174.600 0.020 0.000 1.346 33 S CA -0.912 57.291 58.200 0.005 0.000 1.018 33 S CB 1.186 64.376 63.200 -0.016 0.000 0.899 33 S HN 0.074 nan 8.310 nan 0.000 0.542 34 P HA -0.084 nan 4.420 nan 0.000 0.217 34 P C 1.000 178.330 177.300 0.050 0.000 1.148 34 P CA 1.295 64.430 63.100 0.058 0.000 0.828 34 P CB -0.075 31.658 31.700 0.055 0.000 0.783 35 E N -0.757 119.462 120.200 0.032 0.000 2.219 35 E HA -0.132 4.219 4.350 0.002 0.000 0.198 35 E C 1.918 178.551 176.600 0.055 0.000 0.998 35 E CA 0.580 57.000 56.400 0.032 0.000 0.818 35 E CB -1.202 28.503 29.700 0.008 0.000 0.741 35 E HN 0.041 nan 8.360 nan 0.000 0.477 36 V N 0.392 120.333 119.914 0.046 0.000 2.759 36 V HA -0.207 3.915 4.120 0.002 0.000 0.256 36 V C 1.655 177.896 176.094 0.244 0.000 1.080 36 V CA 1.192 63.563 62.300 0.118 0.000 1.101 36 V CB -0.195 31.629 31.823 0.002 0.000 0.698 36 V HN 0.277 nan 8.190 nan 0.000 0.477 37 I N 1.187 121.862 120.570 0.174 0.000 2.133 37 I HA -0.081 4.090 4.170 0.002 0.000 0.238 37 I C 0.015 176.235 176.117 0.171 0.000 1.074 37 I CA 1.478 62.882 61.300 0.172 0.000 1.342 37 I CB -1.847 36.218 38.000 0.108 0.000 1.053 37 I HN 0.324 nan 8.210 nan 0.000 0.404 38 P HA -0.162 nan 4.420 nan 0.000 0.219 38 P C 1.732 179.086 177.300 0.091 0.000 1.146 38 P CA 1.565 64.717 63.100 0.087 0.000 0.808 38 P CB -0.130 31.605 31.700 0.059 0.000 0.779 39 M N -1.842 117.841 119.600 0.139 0.000 2.156 39 M HA -0.060 4.421 4.480 0.002 0.000 0.264 39 M C 2.166 178.551 176.300 0.142 0.000 1.067 39 M CA 1.274 56.666 55.300 0.153 0.000 1.131 39 M CB -1.707 31.025 32.600 0.219 0.000 1.368 39 M HN -0.087 nan 8.290 nan 0.000 0.416 40 F N 0.945 120.924 119.950 0.048 0.000 2.134 40 F HA -0.195 4.333 4.527 0.002 0.000 0.299 40 F C 2.819 178.495 175.800 -0.207 0.000 1.097 40 F CA 1.870 59.717 58.000 -0.255 0.000 1.264 40 F CB -0.468 38.352 39.000 -0.300 0.000 1.001 40 F HN 0.141 nan 8.300 nan 0.000 0.479 41 S N 0.030 115.718 115.700 -0.021 0.000 2.359 41 S HA -0.220 4.251 4.470 0.002 0.000 0.224 41 S C 2.282 176.781 174.600 -0.169 0.000 1.035 41 S CA 1.436 59.583 58.200 -0.090 0.000 1.018 41 S CB -0.852 62.364 63.200 0.028 0.000 0.876 41 S HN 0.524 nan 8.310 nan 0.000 0.448 42 A N 0.867 123.622 122.820 -0.108 0.000 1.969 42 A HA 0.177 4.498 4.320 0.002 0.000 0.218 42 A C 2.072 179.572 177.584 -0.140 0.000 1.169 42 A CA 1.033 53.013 52.037 -0.095 0.000 0.635 42 A CB -0.555 18.421 19.000 -0.040 0.000 0.810 42 A HN 0.581 nan 8.150 nan 0.000 0.445 43 L N 0.373 121.477 121.223 -0.198 0.000 2.554 43 L HA -0.016 4.326 4.340 0.002 0.000 0.226 43 L C 1.763 178.435 176.870 -0.330 0.000 1.137 43 L CA 1.025 55.732 54.840 -0.222 0.000 0.863 43 L CB -0.012 41.933 42.059 -0.190 0.000 0.985 43 L HN 0.540 nan 8.230 nan 0.000 0.451 44 S N -2.681 112.761 115.700 -0.431 0.000 2.602 44 S HA 0.157 4.628 4.470 0.002 0.000 0.240 44 S C 0.387 174.824 174.600 -0.273 0.000 0.992 44 S CA -0.639 57.295 58.200 -0.443 0.000 0.971 44 S CB -0.030 62.710 63.200 -0.767 0.000 0.855 44 S HN 0.084 nan 8.310 nan 0.000 0.481 45 E N 1.958 122.040 120.200 -0.197 0.000 2.558 45 E HA 0.236 4.588 4.350 0.002 0.000 0.255 45 E C 1.264 177.795 176.600 -0.115 0.000 0.968 45 E CA 1.219 57.539 56.400 -0.133 0.000 0.939 45 E CB 0.137 29.777 29.700 -0.100 0.000 0.921 45 E HN 0.675 nan 8.360 nan 0.000 0.477 46 G N 2.236 110.980 108.800 -0.094 0.000 2.148 46 G HA2 -0.312 3.649 3.960 0.002 0.000 0.254 46 G HA3 -0.312 3.649 3.960 0.002 0.000 0.254 46 G C 0.532 175.388 174.900 -0.074 0.000 0.981 46 G CA 0.252 45.308 45.100 -0.073 0.000 0.670 46 G HN 0.819 nan 8.290 nan 0.000 0.528 47 A N 0.427 123.187 122.820 -0.100 0.000 2.445 47 A HA 0.648 4.969 4.320 0.002 0.000 0.242 47 A C 1.137 178.707 177.584 -0.024 0.000 1.075 47 A CA 1.168 53.157 52.037 -0.081 0.000 0.777 47 A CB 0.158 19.077 19.000 -0.135 0.000 1.013 47 A HN 1.800 nan 8.150 nan 0.000 0.493 48 T N 0.204 114.773 114.554 0.026 0.000 2.849 48 T HA 0.397 4.749 4.350 0.002 0.000 0.284 48 T C -1.921 172.829 174.700 0.084 0.000 1.004 48 T CA -1.309 60.831 62.100 0.066 0.000 1.021 48 T CB 0.672 69.605 68.868 0.109 0.000 1.013 48 T HN 0.330 nan 8.240 nan 0.000 0.527 49 P HA -0.194 nan 4.420 nan 0.000 0.216 49 P C 1.768 179.180 177.300 0.186 0.000 1.154 49 P CA 1.235 64.462 63.100 0.212 0.000 0.865 49 P CB 0.042 31.747 31.700 0.008 0.000 0.789 50 Q N -0.371 119.491 119.800 0.103 0.000 2.030 50 Q HA -0.219 4.123 4.340 0.002 0.000 0.204 50 Q C 1.600 177.657 176.000 0.094 0.000 0.986 50 Q CA 1.838 57.694 55.803 0.087 0.000 0.843 50 Q CB -0.484 28.287 28.738 0.055 0.000 0.904 50 Q HN 0.197 nan 8.270 nan 0.000 0.420 51 D N 0.464 120.913 120.400 0.082 0.000 2.117 51 D HA -0.163 4.478 4.640 0.002 0.000 0.197 51 D C 2.105 178.419 176.300 0.022 0.000 0.987 51 D CA 1.027 55.053 54.000 0.044 0.000 0.829 51 D CB -0.283 40.519 40.800 0.003 0.000 0.961 51 D HN 0.302 nan 8.370 nan 0.000 0.460 52 L N 0.934 122.178 121.223 0.036 0.000 2.013 52 L HA -0.206 4.135 4.340 0.002 0.000 0.212 52 L C 2.146 179.071 176.870 0.092 0.000 1.073 52 L CA 1.071 55.926 54.840 0.025 0.000 0.753 52 L CB -0.556 41.472 42.059 -0.051 0.000 0.890 52 L HN -0.021 nan 8.230 nan 0.000 0.432 53 N N -0.675 118.127 118.700 0.171 0.000 2.188 53 N HA -0.130 4.612 4.740 0.002 0.000 0.184 53 N C 1.876 177.464 175.510 0.131 0.000 1.018 53 N CA 1.750 54.904 53.050 0.175 0.000 0.858 53 N CB -0.461 38.142 38.487 0.193 0.000 0.989 53 N HN 0.320 nan 8.380 nan 0.000 0.426 54 T N 1.793 116.411 114.554 0.106 0.000 2.720 54 T HA -0.086 4.265 4.350 0.002 0.000 0.268 54 T C 2.087 176.863 174.700 0.127 0.000 1.037 54 T CA 1.134 63.294 62.100 0.100 0.000 1.144 54 T CB -0.124 68.790 68.868 0.076 0.000 0.864 54 T HN 0.234 nan 8.240 nan 0.000 0.444 55 M N 0.495 120.152 119.600 0.094 0.000 2.086 55 M HA -0.016 4.466 4.480 0.002 0.000 0.261 55 M C 2.269 178.762 176.300 0.321 0.000 1.067 55 M CA 1.641 57.010 55.300 0.115 0.000 1.116 55 M CB -0.664 31.831 32.600 -0.174 0.000 1.348 55 M HN 0.180 nan 8.290 nan 0.000 0.407 56 L N -0.050 121.321 121.223 0.248 0.000 2.141 56 L HA -0.177 4.164 4.340 0.002 0.000 0.209 56 L C 1.842 178.862 176.870 0.250 0.000 1.094 56 L CA 0.703 55.708 54.840 0.275 0.000 0.763 56 L CB -0.835 41.311 42.059 0.145 0.000 0.908 56 L HN 0.360 nan 8.230 nan 0.000 0.437 57 N N -0.403 118.417 118.700 0.199 0.000 2.512 57 N HA -0.105 4.637 4.740 0.002 0.000 0.183 57 N C 1.845 177.456 175.510 0.169 0.000 1.073 57 N CA 1.495 54.641 53.050 0.160 0.000 0.911 57 N CB -0.164 38.398 38.487 0.124 0.000 0.964 57 N HN 0.425 nan 8.380 nan 0.000 0.447 58 T N -2.659 112.028 114.554 0.223 0.000 3.088 58 T HA 0.090 4.442 4.350 0.002 0.000 0.259 58 T C 0.796 175.587 174.700 0.151 0.000 1.122 58 T CA -0.096 62.116 62.100 0.187 0.000 1.095 58 T CB -0.275 68.728 68.868 0.225 0.000 0.930 58 T HN -0.220 nan 8.240 nan 0.000 0.508 59 V N 2.536 122.569 119.914 0.197 0.000 2.450 59 V HA 0.458 4.580 4.120 0.002 0.000 0.281 59 V C 1.243 177.422 176.094 0.141 0.000 1.019 59 V CA -0.291 62.108 62.300 0.163 0.000 1.062 59 V CB -0.136 31.858 31.823 0.285 0.000 0.979 59 V HN 0.586 nan 8.190 nan 0.000 0.477 60 G N 3.502 112.363 108.800 0.103 0.000 2.356 60 G HA2 0.595 4.556 3.960 0.002 0.000 0.298 60 G HA3 0.595 4.556 3.960 0.002 0.000 0.298 60 G C 0.459 175.429 174.900 0.117 0.000 1.145 60 G CA 0.421 45.573 45.100 0.087 0.000 0.850 60 G HN 1.407 nan 8.290 nan 0.000 0.487 61 G N 1.547 110.387 108.800 0.067 0.000 2.562 61 G HA2 -0.155 3.806 3.960 0.002 0.000 0.250 61 G HA3 -0.155 3.806 3.960 0.002 0.000 0.250 61 G C 0.408 175.362 174.900 0.090 0.000 1.269 61 G CA 0.144 45.240 45.100 -0.007 0.000 0.919 61 G HN 1.779 nan 8.290 nan 0.000 0.574 62 H N -0.848 118.307 119.070 0.141 0.000 2.690 62 H HA -0.189 4.369 4.556 0.003 0.000 0.309 62 H C 2.013 177.413 175.328 0.120 0.000 1.138 62 H CA 1.631 57.797 56.048 0.197 0.000 1.142 62 H CB -1.319 28.644 29.762 0.335 0.000 1.410 62 H HN 0.633 nan 8.280 nan 0.000 0.409 63 Q N 0.100 119.972 119.800 0.121 0.000 2.181 63 Q HA -0.048 4.293 4.340 0.002 0.000 0.205 63 Q C 2.534 178.575 176.000 0.068 0.000 0.980 63 Q CA 1.864 57.715 55.803 0.080 0.000 0.862 63 Q CB 0.035 28.801 28.738 0.046 0.000 0.905 63 Q HN 0.650 nan 8.270 nan 0.000 0.429 64 A N 0.468 123.332 122.820 0.075 0.000 1.855 64 A HA -0.058 4.263 4.320 0.002 0.000 0.215 64 A C 2.262 179.874 177.584 0.047 0.000 1.191 64 A CA 1.576 53.644 52.037 0.052 0.000 0.613 64 A CB -1.086 17.941 19.000 0.046 0.000 0.829 64 A HN 0.386 nan 8.150 nan 0.000 0.442 65 A N -0.640 122.232 122.820 0.086 0.000 1.865 65 A HA -0.172 4.149 4.320 0.002 0.000 0.217 65 A C 2.191 179.726 177.584 -0.082 0.000 1.191 65 A CA 2.191 54.231 52.037 0.005 0.000 0.623 65 A CB -0.558 18.450 19.000 0.014 0.000 0.826 65 A HN 0.426 nan 8.150 nan 0.000 0.444 66 M N -0.687 118.892 119.600 -0.036 0.000 2.108 66 M HA -0.167 4.315 4.480 0.002 0.000 0.261 66 M C 2.220 178.512 176.300 -0.012 0.000 1.066 66 M CA 1.350 56.634 55.300 -0.028 0.000 1.107 66 M CB -1.463 31.162 32.600 0.042 0.000 1.356 66 M HN 0.399 nan 8.290 nan 0.000 0.406 67 Q N -0.469 119.334 119.800 0.005 0.000 2.050 67 Q HA -0.123 4.218 4.340 0.002 0.000 0.202 67 Q C 2.076 178.071 176.000 -0.007 0.000 0.980 67 Q CA 1.469 57.275 55.803 0.006 0.000 0.840 67 Q CB -0.654 28.091 28.738 0.012 0.000 0.898 67 Q HN 0.590 nan 8.270 nan 0.000 0.424 68 M N -0.164 119.425 119.600 -0.017 0.000 2.117 68 M HA -0.189 4.292 4.480 0.002 0.000 0.262 68 M C 1.927 178.204 176.300 -0.038 0.000 1.065 68 M CA 1.152 56.437 55.300 -0.025 0.000 1.114 68 M CB -0.077 32.508 32.600 -0.025 0.000 1.361 68 M HN 0.244 nan 8.290 nan 0.000 0.408 69 L N 0.821 122.005 121.223 -0.064 0.000 1.994 69 L HA -0.216 4.125 4.340 0.002 0.000 0.208 69 L C 2.257 179.112 176.870 -0.024 0.000 1.071 69 L CA 2.041 56.834 54.840 -0.077 0.000 0.745 69 L CB -0.949 41.028 42.059 -0.135 0.000 0.892 69 L HN 0.285 nan 8.230 nan 0.000 0.431 70 K N -0.785 119.613 120.400 -0.003 0.000 2.063 70 K HA -0.273 4.048 4.320 0.002 0.000 0.208 70 K C 2.109 178.721 176.600 0.020 0.000 1.048 70 K CA 1.654 57.959 56.287 0.030 0.000 0.928 70 K CB -0.108 32.411 32.500 0.032 0.000 0.713 70 K HN 0.376 nan 8.250 nan 0.000 0.442 71 E N 0.200 120.400 120.200 0.001 0.000 2.058 71 E HA -0.166 4.186 4.350 0.002 0.000 0.194 71 E C 1.645 178.233 176.600 -0.021 0.000 0.997 71 E CA 2.226 58.620 56.400 -0.010 0.000 0.801 71 E CB -0.433 29.259 29.700 -0.013 0.000 0.746 71 E HN 0.228 nan 8.360 nan 0.000 0.450 72 T N 0.565 115.106 114.554 -0.022 0.000 2.746 72 T HA -0.113 4.238 4.350 0.002 0.000 0.267 72 T C 1.911 176.587 174.700 -0.041 0.000 1.039 72 T CA 1.511 63.592 62.100 -0.032 0.000 1.142 72 T CB -0.306 68.548 68.868 -0.023 0.000 0.866 72 T HN 0.168 nan 8.240 nan 0.000 0.444 73 I N 1.422 122.002 120.570 0.017 0.000 2.163 73 I HA -0.212 3.960 4.170 0.002 0.000 0.243 73 I C 2.289 178.387 176.117 -0.033 0.000 1.085 73 I CA 1.427 62.784 61.300 0.095 0.000 1.347 73 I CB -0.453 37.694 38.000 0.245 0.000 1.044 73 I HN 0.328 nan 8.210 nan 0.000 0.408 74 N N 0.188 118.873 118.700 -0.025 0.000 2.188 74 N HA -0.181 4.561 4.740 0.002 0.000 0.184 74 N C 1.682 177.117 175.510 -0.125 0.000 1.018 74 N CA 0.906 53.921 53.050 -0.058 0.000 0.858 74 N CB -0.029 38.446 38.487 -0.021 0.000 0.989 74 N HN 0.405 nan 8.380 nan 0.000 0.426 75 E N 0.996 121.119 120.200 -0.128 0.000 2.058 75 E HA -0.184 4.167 4.350 0.002 0.000 0.194 75 E C 1.640 178.087 176.600 -0.254 0.000 0.997 75 E CA 0.855 57.168 56.400 -0.146 0.000 0.801 75 E CB 0.034 29.671 29.700 -0.106 0.000 0.746 75 E HN 0.342 nan 8.360 nan 0.000 0.450 76 E N 0.557 120.505 120.200 -0.419 0.000 2.077 76 E HA -0.184 4.167 4.350 0.002 0.000 0.193 76 E C 2.091 178.072 176.600 -1.032 0.000 0.989 76 E CA 1.058 56.965 56.400 -0.822 0.000 0.800 76 E CB -0.275 28.615 29.700 -1.349 0.000 0.746 76 E HN 0.260 nan 8.360 nan 0.000 0.452 77 A N 1.531 123.818 122.820 -0.889 0.000 1.902 77 A HA -0.076 4.245 4.320 0.002 0.000 0.217 77 A C 2.423 179.926 177.584 -0.136 0.000 1.181 77 A CA 2.090 53.828 52.037 -0.499 0.000 0.623 77 A CB -0.533 18.360 19.000 -0.177 0.000 0.818 77 A HN 0.273 nan 8.150 nan 0.000 0.443 78 A N -0.630 122.110 122.820 -0.135 0.000 1.929 78 A HA -0.068 4.253 4.320 0.002 0.000 0.216 78 A C 1.956 179.529 177.584 -0.018 0.000 1.176 78 A CA 1.969 53.980 52.037 -0.042 0.000 0.628 78 A CB -0.395 18.574 19.000 -0.052 0.000 0.816 78 A HN 0.494 nan 8.150 nan 0.000 0.444 79 E N -0.541 119.620 120.200 -0.065 0.000 2.106 79 E HA -0.181 4.171 4.350 0.002 0.000 0.192 79 E C 1.746 178.392 176.600 0.077 0.000 0.984 79 E CA 1.118 57.504 56.400 -0.022 0.000 0.806 79 E CB -0.387 29.276 29.700 -0.063 0.000 0.750 79 E HN 0.708 nan 8.360 nan 0.000 0.458 80 W N 1.403 122.677 121.300 -0.044 0.000 2.317 80 W HA -0.234 4.427 4.660 0.003 0.000 0.318 80 W C 0.999 177.641 176.519 0.205 0.000 1.227 80 W CA 2.113 59.549 57.345 0.151 0.000 1.269 80 W CB -0.437 29.127 29.460 0.174 0.000 1.155 80 W HN 0.106 nan 8.180 nan 0.000 0.484 81 D N -0.333 120.244 120.400 0.295 0.000 2.144 81 D HA -0.173 4.469 4.640 0.002 0.000 0.199 81 D C 2.231 178.557 176.300 0.044 0.000 0.984 81 D CA 1.411 55.516 54.000 0.174 0.000 0.834 81 D CB -0.489 40.400 40.800 0.147 0.000 0.955 81 D HN 0.202 nan 8.370 nan 0.000 0.465 82 R N 0.183 120.691 120.500 0.014 0.000 2.096 82 R HA -0.020 4.321 4.340 0.002 0.000 0.235 82 R C 1.778 178.023 176.300 -0.091 0.000 1.127 82 R CA 0.804 56.885 56.100 -0.031 0.000 0.968 82 R CB -0.076 30.204 30.300 -0.033 0.000 0.861 82 R HN 0.196 nan 8.270 nan 0.000 0.440 83 L N -0.444 120.689 121.223 -0.150 0.000 2.592 83 L HA 0.112 4.453 4.340 0.002 0.000 0.227 83 L C -0.158 176.333 176.870 -0.631 0.000 1.127 83 L CA 0.105 54.746 54.840 -0.332 0.000 0.884 83 L CB 0.143 41.979 42.059 -0.372 0.000 1.065 83 L HN 0.166 nan 8.230 nan 0.000 0.457 84 H N 0.235 119.104 119.070 -0.336 0.000 2.569 84 H HA 0.260 4.817 4.556 0.003 0.000 0.247 84 H C -2.283 172.955 175.328 -0.151 0.000 1.346 84 H CA -1.723 54.131 56.048 -0.324 0.000 1.502 84 H CB 0.473 29.892 29.762 -0.572 0.000 1.512 84 H HN -0.050 nan 8.280 nan 0.000 0.502 85 P HA -0.011 nan 4.420 nan 0.000 0.271 85 P C 0.195 177.508 177.300 0.021 0.000 1.218 85 P CA -0.263 62.831 63.100 -0.011 0.000 0.780 85 P CB 1.286 32.968 31.700 -0.030 0.000 0.901 86 V N 1.816 121.750 119.914 0.033 0.000 2.715 86 V HA 0.320 4.441 4.120 0.002 0.000 0.299 86 V C 0.851 176.963 176.094 0.031 0.000 1.054 86 V CA 0.120 62.446 62.300 0.043 0.000 1.077 86 V CB 0.425 32.275 31.823 0.045 0.000 0.972 86 V HN 0.783 nan 8.190 nan 0.000 0.484 87 A N 6.333 129.175 122.820 0.036 0.000 2.330 87 A HA 0.728 5.050 4.320 0.002 0.000 0.327 87 A C -0.179 177.425 177.584 0.033 0.000 1.155 87 A CA -0.760 51.295 52.037 0.029 0.000 0.803 87 A CB 0.834 19.852 19.000 0.029 0.000 1.208 87 A HN 0.796 nan 8.150 nan 0.000 0.477 88 M N 2.023 121.639 119.600 0.026 0.000 2.248 88 M HA 0.206 4.688 4.480 0.002 0.000 0.337 88 M C 1.196 177.512 176.300 0.028 0.000 1.121 88 M CA 0.414 55.729 55.300 0.026 0.000 1.155 88 M CB 0.675 33.287 32.600 0.019 0.000 1.514 88 M HN 0.913 nan 8.290 nan 0.000 0.452 89 G N 2.428 111.244 108.800 0.028 0.000 2.494 89 G HA2 0.541 4.503 3.960 0.002 0.000 0.270 89 G HA3 0.541 4.503 3.960 0.002 0.000 0.270 89 G C -2.290 172.623 174.900 0.022 0.000 1.423 89 G CA -0.715 44.401 45.100 0.027 0.000 1.055 89 G HN 0.536 nan 8.290 nan 0.000 0.536 90 P HA 0.367 nan 4.420 nan 0.000 0.277 90 P C -0.590 176.722 177.300 0.020 0.000 1.240 90 P CA -0.333 62.777 63.100 0.018 0.000 0.798 90 P CB 1.288 32.996 31.700 0.014 0.000 0.979 91 I N 1.205 121.786 120.570 0.019 0.000 2.471 91 I HA 0.263 4.435 4.170 0.002 0.000 0.286 91 I C 1.064 177.189 176.117 0.013 0.000 1.079 91 I CA -0.491 60.820 61.300 0.017 0.000 1.398 91 I CB 0.686 38.694 38.000 0.013 0.000 1.403 91 I HN 0.382 nan 8.210 nan 0.000 0.530 92 A N 8.464 131.294 122.820 0.017 0.000 2.351 92 A HA 0.530 4.851 4.320 0.002 0.000 0.257 92 A C -2.274 175.318 177.584 0.014 0.000 1.087 92 A CA -1.349 50.698 52.037 0.018 0.000 0.798 92 A CB -0.393 18.623 19.000 0.027 0.000 1.033 92 A HN 0.475 nan 8.150 nan 0.000 0.488 93 P HA 0.226 nan 4.420 nan 0.000 0.264 93 P C 0.914 178.227 177.300 0.022 0.000 1.183 93 P CA 1.739 64.845 63.100 0.010 0.000 0.763 93 P CB 0.472 32.178 31.700 0.009 0.000 0.807 94 G N 1.378 110.189 108.800 0.018 0.000 2.179 94 G HA2 -0.247 3.715 3.960 0.002 0.000 0.260 94 G HA3 -0.247 3.715 3.960 0.002 0.000 0.260 94 G C 0.086 175.035 174.900 0.082 0.000 0.977 94 G CA 0.033 45.163 45.100 0.049 0.000 0.641 94 G HN 0.593 nan 8.290 nan 0.000 0.533 95 Q N -1.113 118.699 119.800 0.019 0.000 2.633 95 Q HA 0.898 5.239 4.340 0.002 0.000 0.292 95 Q C 0.207 176.157 176.000 -0.083 0.000 1.089 95 Q CA -0.954 54.827 55.803 -0.037 0.000 0.811 95 Q CB 1.491 30.230 28.738 0.003 0.000 1.472 95 Q HN 0.429 nan 8.270 nan 0.000 0.464 96 M N 0.043 119.588 119.600 -0.091 0.000 2.683 96 M HA 0.496 4.977 4.480 0.002 0.000 0.274 96 M C -0.967 175.388 176.300 0.092 0.000 1.272 96 M CA -1.120 54.152 55.300 -0.047 0.000 0.833 96 M CB 1.902 34.388 32.600 -0.190 0.000 1.708 96 M HN 0.529 nan 8.290 nan 0.000 0.463 97 R N 0.753 121.341 120.500 0.146 0.000 2.756 97 R HA 0.153 4.494 4.340 0.002 0.000 0.264 97 R C -0.778 175.718 176.300 0.327 0.000 1.026 97 R CA -0.076 56.144 56.100 0.200 0.000 1.121 97 R CB 0.290 30.707 30.300 0.196 0.000 0.999 97 R HN 0.502 nan 8.270 nan 0.000 0.449 98 E N 2.583 122.893 120.200 0.183 0.000 2.373 98 E HA 0.174 4.525 4.350 0.002 0.000 0.267 98 E C -1.896 174.698 176.600 -0.010 0.000 1.032 98 E CA -1.857 54.596 56.400 0.088 0.000 0.889 98 E CB 0.686 30.430 29.700 0.073 0.000 0.984 98 E HN 0.497 nan 8.360 nan 0.000 0.425 99 P HA 0.091 nan 4.420 nan 0.000 0.271 99 P C -0.064 177.132 177.300 -0.174 0.000 1.216 99 P CA -0.069 62.669 63.100 -0.604 0.000 0.776 99 P CB 0.898 31.756 31.700 -1.404 0.000 0.881 100 R N 1.407 121.854 120.500 -0.087 0.000 2.541 100 R HA 0.276 4.617 4.340 0.002 0.000 0.263 100 R C 1.984 178.240 176.300 -0.072 0.000 1.112 100 R CA -0.227 55.910 56.100 0.062 0.000 1.170 100 R CB -0.311 30.034 30.300 0.076 0.000 1.167 100 R HN 0.588 nan 8.270 nan 0.000 0.582 101 G N 0.295 109.154 108.800 0.099 0.000 2.469 101 G HA2 -0.319 3.642 3.960 0.002 0.000 0.219 101 G HA3 -0.319 3.642 3.960 0.002 0.000 0.219 101 G C 1.402 176.308 174.900 0.010 0.000 1.150 101 G CA 1.353 46.494 45.100 0.068 0.000 0.763 101 G HN 0.630 nan 8.290 nan 0.000 0.561 102 S N 0.393 116.089 115.700 -0.007 0.000 2.428 102 S HA -0.061 4.410 4.470 0.002 0.000 0.230 102 S C 1.731 176.281 174.600 -0.083 0.000 1.014 102 S CA 1.490 59.672 58.200 -0.030 0.000 0.957 102 S CB -0.125 63.074 63.200 -0.002 0.000 0.784 102 S HN 0.319 nan 8.310 nan 0.000 0.499 103 D N 1.940 122.277 120.400 -0.104 0.000 2.123 103 D HA 0.074 4.715 4.640 0.002 0.000 0.200 103 D C 1.937 178.090 176.300 -0.244 0.000 0.976 103 D CA 1.013 54.950 54.000 -0.105 0.000 0.831 103 D CB -0.324 40.400 40.800 -0.127 0.000 0.974 103 D HN 0.442 nan 8.370 nan 0.000 0.469 104 I N 1.463 121.773 120.570 -0.433 0.000 2.208 104 I HA -0.239 3.932 4.170 0.002 0.000 0.245 104 I C 2.348 178.033 176.117 -0.719 0.000 1.097 104 I CA 1.110 62.044 61.300 -0.610 0.000 1.363 104 I CB -0.204 37.244 38.000 -0.920 0.000 1.051 104 I HN -0.094 nan 8.210 nan 0.000 0.413 105 A N 0.175 122.603 122.820 -0.654 0.000 2.209 105 A HA 0.205 4.527 4.320 0.002 0.000 0.212 105 A C 1.991 179.156 177.584 -0.699 0.000 1.158 105 A CA 0.962 52.352 52.037 -1.079 0.000 0.742 105 A CB -0.753 18.011 19.000 -0.393 0.000 0.790 105 A HN 0.622 nan 8.150 nan 0.000 0.472 106 G N -2.167 106.420 108.800 -0.356 0.000 2.179 106 G HA2 -0.321 3.641 3.960 0.002 0.000 0.260 106 G HA3 -0.321 3.641 3.960 0.002 0.000 0.260 106 G C 0.999 175.857 174.900 -0.069 0.000 0.977 106 G CA 1.093 46.107 45.100 -0.143 0.000 0.641 106 G HN 0.476 nan 8.290 nan 0.000 0.533 107 T N 0.540 115.048 114.554 -0.076 0.000 2.746 107 T HA -0.002 4.349 4.350 0.002 0.000 0.267 107 T C 2.376 177.072 174.700 -0.007 0.000 1.039 107 T CA 2.580 64.664 62.100 -0.026 0.000 1.142 107 T CB -0.284 68.571 68.868 -0.022 0.000 0.866 107 T HN 1.128 nan 8.240 nan 0.000 0.444 108 T N -0.307 114.245 114.554 -0.003 0.000 3.132 108 T HA 0.343 4.695 4.350 0.002 0.000 0.274 108 T C 0.446 175.174 174.700 0.046 0.000 1.011 108 T CA -0.490 61.622 62.100 0.020 0.000 0.899 108 T CB 0.015 68.898 68.868 0.027 0.000 1.089 108 T HN 0.325 nan 8.240 nan 0.000 0.543 109 S N 1.378 117.107 115.700 0.048 0.000 2.532 109 S HA 0.686 5.158 4.470 0.002 0.000 0.301 109 S C 0.095 174.702 174.600 0.012 0.000 1.083 109 S CA -0.679 57.567 58.200 0.077 0.000 1.025 109 S CB 1.577 64.906 63.200 0.215 0.000 1.056 109 S HN 0.473 nan 8.310 nan 0.000 0.494 110 T N -0.023 114.510 114.554 -0.035 0.000 2.847 110 T HA 0.385 4.737 4.350 0.002 0.000 0.279 110 T C 1.142 175.793 174.700 -0.081 0.000 0.984 110 T CA -0.727 61.335 62.100 -0.063 0.000 0.988 110 T CB 0.502 69.316 68.868 -0.091 0.000 1.040 110 T HN 0.542 nan 8.240 nan 0.000 0.528 111 L N 0.643 121.809 121.223 -0.094 0.000 2.012 111 L HA -0.100 4.242 4.340 0.002 0.000 0.210 111 L C 2.688 179.460 176.870 -0.163 0.000 1.073 111 L CA 1.839 56.600 54.840 -0.131 0.000 0.748 111 L CB -1.052 40.901 42.059 -0.177 0.000 0.891 111 L HN 0.635 nan 8.230 nan 0.000 0.431 112 Q N -0.010 119.688 119.800 -0.171 0.000 2.084 112 Q HA -0.225 4.117 4.340 0.002 0.000 0.202 112 Q C 2.177 178.029 176.000 -0.247 0.000 0.978 112 Q CA 1.953 57.649 55.803 -0.180 0.000 0.844 112 Q CB -0.308 28.340 28.738 -0.150 0.000 0.898 112 Q HN 0.683 nan 8.270 nan 0.000 0.426 113 E N 0.487 120.498 120.200 -0.315 0.000 2.058 113 E HA -0.226 4.125 4.350 0.002 0.000 0.194 113 E C 2.160 178.395 176.600 -0.609 0.000 0.997 113 E CA 1.146 57.175 56.400 -0.618 0.000 0.801 113 E CB -0.075 29.228 29.700 -0.663 0.000 0.746 113 E HN 0.429 nan 8.360 nan 0.000 0.450 114 Q N 0.371 120.054 119.800 -0.196 0.000 2.077 114 Q HA -0.192 4.150 4.340 0.002 0.000 0.206 114 Q C 2.317 178.338 176.000 0.034 0.000 0.989 114 Q CA 1.402 57.252 55.803 0.077 0.000 0.853 114 Q CB -0.205 28.575 28.738 0.069 0.000 0.907 114 Q HN 0.356 nan 8.270 nan 0.000 0.418 115 I N 0.189 120.731 120.570 -0.047 0.000 2.286 115 I HA -0.206 3.966 4.170 0.002 0.000 0.248 115 I C 2.313 178.421 176.117 -0.015 0.000 1.115 115 I CA 1.060 62.358 61.300 -0.003 0.000 1.392 115 I CB -0.624 37.359 38.000 -0.028 0.000 1.065 115 I HN 0.309 nan 8.210 nan 0.000 0.418 116 G N 0.411 109.132 108.800 -0.132 0.000 2.418 116 G HA2 -0.226 3.736 3.960 0.002 0.000 0.217 116 G HA3 -0.226 3.736 3.960 0.002 0.000 0.217 116 G C 1.348 176.218 174.900 -0.050 0.000 1.158 116 G CA 0.270 45.279 45.100 -0.153 0.000 0.771 116 G HN 0.297 nan 8.290 nan 0.000 0.545 117 W N 0.634 121.924 121.300 -0.016 0.000 2.355 117 W HA 0.093 4.755 4.660 0.002 0.000 0.309 117 W C 2.759 179.292 176.519 0.023 0.000 1.206 117 W CA 0.696 58.030 57.345 -0.018 0.000 1.284 117 W CB -0.884 28.540 29.460 -0.060 0.000 1.145 117 W HN 0.221 nan 8.180 nan 0.000 0.502 118 M N -0.183 119.562 119.600 0.240 0.000 2.279 118 M HA -0.129 4.352 4.480 0.002 0.000 0.264 118 M C 1.651 178.021 176.300 0.116 0.000 1.062 118 M CA 2.197 57.581 55.300 0.141 0.000 1.099 118 M CB -0.583 32.077 32.600 0.099 0.000 1.394 118 M HN -0.062 nan 8.290 nan 0.000 0.426 119 T N -4.501 110.126 114.554 0.122 0.000 3.085 119 T HA 0.115 4.466 4.350 0.002 0.000 0.264 119 T C 0.272 175.036 174.700 0.106 0.000 1.019 119 T CA -0.409 61.744 62.100 0.089 0.000 0.910 119 T CB -0.250 68.652 68.868 0.056 0.000 1.059 119 T HN 0.208 nan 8.240 nan 0.000 0.542 120 H N 2.034 121.140 119.070 0.059 0.000 2.660 120 H HA 0.534 5.092 4.556 0.002 0.000 0.374 120 H C -0.300 175.059 175.328 0.053 0.000 1.291 120 H CA 0.116 56.199 56.048 0.059 0.000 1.437 120 H CB 0.630 30.451 29.762 0.098 0.000 1.509 120 H HN 0.284 nan 8.280 nan 0.000 0.614 121 N N 2.285 120.797 118.700 -0.314 0.000 2.573 121 N HA 0.256 4.997 4.740 0.002 0.000 0.262 121 N C -2.676 172.784 175.510 -0.083 0.000 1.029 121 N CA -1.317 51.647 53.050 -0.143 0.000 0.882 121 N CB 0.942 39.328 38.487 -0.168 0.000 1.204 121 N HN 0.449 nan 8.380 nan 0.000 0.519 122 P HA 0.395 nan 4.420 nan 0.000 0.279 122 P C -2.911 174.480 177.300 0.152 0.000 1.252 122 P CA -1.356 61.793 63.100 0.080 0.000 0.811 122 P CB 0.617 32.366 31.700 0.081 0.000 1.035 123 P HA 0.213 nan 4.420 nan 0.000 0.272 123 P C -0.675 176.707 177.300 0.138 0.000 1.223 123 P CA -0.045 63.143 63.100 0.146 0.000 0.784 123 P CB 0.607 32.361 31.700 0.091 0.000 0.923 124 I N 4.525 125.183 120.570 0.146 0.000 2.405 124 I HA 0.234 4.406 4.170 0.002 0.000 0.280 124 I C -1.955 174.168 176.117 0.011 0.000 1.027 124 I CA -2.349 58.984 61.300 0.054 0.000 1.161 124 I CB 1.593 39.567 38.000 -0.043 0.000 1.300 124 I HN 0.143 nan 8.210 nan 0.000 0.463 125 P HA 0.032 nan 4.420 nan 0.000 0.237 125 P C 1.165 178.388 177.300 -0.128 0.000 1.788 125 P CA -0.082 62.997 63.100 -0.034 0.000 1.061 125 P CB 0.201 31.890 31.700 -0.018 0.000 1.967 126 V N 0.637 120.462 119.914 -0.147 0.000 2.490 126 V HA -0.086 4.035 4.120 0.002 0.000 0.250 126 V C 2.276 178.243 176.094 -0.212 0.000 1.061 126 V CA 2.086 64.218 62.300 -0.279 0.000 1.064 126 V CB -1.978 29.682 31.823 -0.272 0.000 0.670 126 V HN 0.293 nan 8.190 nan 0.000 0.461 127 G N 0.228 108.973 108.800 -0.092 0.000 2.421 127 G HA2 -0.209 3.752 3.960 0.002 0.000 0.216 127 G HA3 -0.209 3.752 3.960 0.002 0.000 0.216 127 G C 1.428 176.263 174.900 -0.107 0.000 1.171 127 G CA 0.933 45.997 45.100 -0.059 0.000 0.775 127 G HN 0.611 nan 8.290 nan 0.000 0.543 128 E N 0.038 120.170 120.200 -0.113 0.000 2.110 128 E HA -0.077 4.274 4.350 0.002 0.000 0.193 128 E C 2.477 178.969 176.600 -0.181 0.000 0.988 128 E CA 0.648 56.980 56.400 -0.115 0.000 0.804 128 E CB -0.144 29.513 29.700 -0.072 0.000 0.745 128 E HN 0.508 nan 8.360 nan 0.000 0.458 129 I N 0.184 120.583 120.570 -0.285 0.000 2.163 129 I HA -0.275 3.896 4.170 0.002 0.000 0.240 129 I C 2.405 178.024 176.117 -0.831 0.000 1.081 129 I CA 0.991 61.992 61.300 -0.497 0.000 1.353 129 I CB -0.274 37.351 38.000 -0.626 0.000 1.054 129 I HN 0.132 nan 8.210 nan 0.000 0.407 130 Y N 2.001 121.766 120.300 -0.892 0.000 2.224 130 Y HA -0.273 4.278 4.550 0.002 0.000 0.289 130 Y C 2.520 178.219 175.900 -0.335 0.000 1.146 130 Y CA 1.587 59.224 58.100 -0.772 0.000 1.182 130 Y CB -0.443 37.731 38.460 -0.476 0.000 0.983 130 Y HN 0.062 nan 8.280 nan 0.000 0.524 131 K N 0.086 120.347 120.400 -0.232 0.000 2.057 131 K HA -0.194 4.127 4.320 0.002 0.000 0.207 131 K C 2.294 178.855 176.600 -0.065 0.000 1.049 131 K CA 1.488 57.691 56.287 -0.140 0.000 0.931 131 K CB -0.149 32.300 32.500 -0.084 0.000 0.714 131 K HN 0.238 nan 8.250 nan 0.000 0.440 132 R N -0.382 120.077 120.500 -0.069 0.000 2.096 132 R HA -0.168 4.173 4.340 0.002 0.000 0.240 132 R C 2.170 178.582 176.300 0.186 0.000 1.139 132 R CA 1.980 58.108 56.100 0.045 0.000 0.952 132 R CB -0.352 29.991 30.300 0.071 0.000 0.854 132 R HN 0.363 nan 8.270 nan 0.000 0.436 133 W N 0.751 122.058 121.300 0.012 0.000 2.338 133 W HA -0.103 4.559 4.660 0.002 0.000 0.304 133 W C 2.007 178.491 176.519 -0.058 0.000 1.212 133 W CA 0.435 57.790 57.345 0.016 0.000 1.264 133 W CB -1.010 28.508 29.460 0.096 0.000 1.142 133 W HN 0.086 nan 8.180 nan 0.000 0.512 134 I N -0.215 120.387 120.570 0.054 0.000 2.226 134 I HA -0.305 3.866 4.170 0.002 0.000 0.245 134 I C 2.303 178.336 176.117 -0.140 0.000 1.100 134 I CA 1.347 62.560 61.300 -0.145 0.000 1.374 134 I CB -0.625 37.159 38.000 -0.361 0.000 1.057 134 I HN -0.173 nan 8.210 nan 0.000 0.413 135 I N 0.294 120.832 120.570 -0.054 0.000 2.286 135 I HA -0.298 3.873 4.170 0.002 0.000 0.248 135 I C 2.424 178.545 176.117 0.006 0.000 1.115 135 I CA 1.363 62.652 61.300 -0.018 0.000 1.392 135 I CB -0.208 37.818 38.000 0.044 0.000 1.065 135 I HN 0.200 nan 8.210 nan 0.000 0.418 136 L N 0.197 121.447 121.223 0.045 0.000 2.017 136 L HA -0.173 4.169 4.340 0.002 0.000 0.208 136 L C 2.661 179.536 176.870 0.008 0.000 1.073 136 L CA 1.720 56.587 54.840 0.045 0.000 0.745 136 L CB -1.135 40.970 42.059 0.077 0.000 0.894 136 L HN 0.327 nan 8.230 nan 0.000 0.432 137 G N -0.025 108.769 108.800 -0.010 0.000 2.421 137 G HA2 -0.228 3.734 3.960 0.002 0.000 0.216 137 G HA3 -0.228 3.734 3.960 0.002 0.000 0.216 137 G C 1.601 176.455 174.900 -0.077 0.000 1.171 137 G CA 0.652 45.725 45.100 -0.046 0.000 0.775 137 G HN 0.231 nan 8.290 nan 0.000 0.543 138 L N 0.545 121.707 121.223 -0.103 0.000 2.043 138 L HA -0.183 4.158 4.340 0.002 0.000 0.212 138 L C 2.778 179.635 176.870 -0.021 0.000 1.075 138 L CA 1.204 55.991 54.840 -0.089 0.000 0.752 138 L CB -0.557 41.455 42.059 -0.078 0.000 0.891 138 L HN 0.218 nan 8.230 nan 0.000 0.432 139 N N 0.222 118.921 118.700 -0.001 0.000 2.094 139 N HA -0.257 4.484 4.740 0.002 0.000 0.191 139 N C 1.874 177.397 175.510 0.022 0.000 1.023 139 N CA 1.649 54.712 53.050 0.022 0.000 0.857 139 N CB -0.111 38.392 38.487 0.025 0.000 1.013 139 N HN 0.401 nan 8.380 nan 0.000 0.426 140 K N 1.436 121.838 120.400 0.004 0.000 2.062 140 K HA -0.031 4.290 4.320 0.002 0.000 0.205 140 K C 2.253 178.863 176.600 0.018 0.000 1.051 140 K CA 0.705 56.996 56.287 0.007 0.000 0.941 140 K CB -0.048 32.448 32.500 -0.007 0.000 0.719 140 K HN 0.239 nan 8.250 nan 0.000 0.440 141 I N -0.536 120.029 120.570 -0.007 0.000 2.546 141 I HA -0.116 4.055 4.170 0.002 0.000 0.255 141 I C 1.866 178.077 176.117 0.157 0.000 1.163 141 I CA 0.913 62.222 61.300 0.015 0.000 1.457 141 I CB -0.406 37.515 38.000 -0.132 0.000 1.092 141 I HN -0.015 nan 8.210 nan 0.000 0.434 142 V N 0.104 120.093 119.914 0.125 0.000 2.759 142 V HA -0.102 4.019 4.120 0.002 0.000 0.256 142 V C 2.563 178.783 176.094 0.209 0.000 1.080 142 V CA 1.191 63.621 62.300 0.217 0.000 1.101 142 V CB -1.195 30.711 31.823 0.138 0.000 0.698 142 V HN 0.404 nan 8.190 nan 0.000 0.477 143 R N 0.185 120.760 120.500 0.125 0.000 2.139 143 R HA -0.077 4.264 4.340 0.002 0.000 0.243 143 R C 2.301 178.648 176.300 0.078 0.000 1.145 143 R CA 2.201 58.353 56.100 0.086 0.000 0.976 143 R CB -0.586 29.744 30.300 0.048 0.000 0.866 143 R HN 0.479 nan 8.270 nan 0.000 0.449 144 M N -0.749 118.901 119.600 0.085 0.000 2.460 144 M HA -0.128 4.354 4.480 0.002 0.000 0.263 144 M C 0.621 176.773 176.300 -0.245 0.000 1.071 144 M CA 1.454 56.697 55.300 -0.097 0.000 1.096 144 M CB 0.202 32.678 32.600 -0.207 0.000 1.408 144 M HN 0.164 nan 8.290 nan 0.000 0.463 145 Y N -1.102 119.234 120.300 0.059 0.000 2.557 145 Y HA 0.369 4.920 4.550 0.002 0.000 0.247 145 Y C 0.843 176.770 175.900 0.044 0.000 1.164 145 Y CA -0.352 57.786 58.100 0.063 0.000 1.218 145 Y CB 0.439 38.951 38.460 0.087 0.000 1.210 145 Y HN 0.057 nan 8.280 nan 0.000 0.529 146 S N 0.000 115.790 115.700 0.151 0.000 2.498 146 S HA 0.000 4.471 4.470 0.002 0.000 0.327 146 S CA 0.000 58.255 58.200 0.092 0.000 1.107 146 S CB 0.000 63.238 63.200 0.063 0.000 0.593 146 S HN 0.000 nan 8.310 nan 0.000 0.517