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 2oxq_1_B DATA FIRST_RESID -1 DATA SEQUENCE GSMALKRIQK ELQDLQRDPP AQCSAGPVGD DLFHWQATIM GPSDSPYQGG DATA SEQUENCE VFFLTIHFPT DYPFKPPKVA FTTKIYHPNI NSNGSICLDI LRSQWSPALT DATA SEQUENCE VSKVLLSICS LLCDPNPDDP LVPDIAHIYK SDKEKYNRLA REWTQKYAM 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 -1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 -1 G C 0.000 174.966 174.900 0.111 0.000 0.946 -1 G CA 0.000 45.151 45.100 0.084 0.000 0.502 0 S N 0.610 116.371 115.700 0.103 0.000 2.815 0 S HA 0.138 4.608 4.470 0.000 0.000 0.254 0 S C 1.756 176.443 174.600 0.145 0.000 1.197 0 S CA 0.539 58.819 58.200 0.134 0.000 1.216 0 S CB 0.003 63.270 63.200 0.112 0.000 0.871 0 S HN 0.662 nan 8.310 nan 0.000 0.473 1 M N 1.482 121.166 119.600 0.139 0.000 2.279 1 M HA -0.084 4.397 4.480 0.000 0.000 0.264 1 M C 1.958 178.326 176.300 0.113 0.000 1.062 1 M CA 1.758 57.127 55.300 0.114 0.000 1.099 1 M CB -1.010 31.664 32.600 0.125 0.000 1.394 1 M HN 0.589 nan 8.290 nan 0.000 0.426 2 A N 1.659 124.587 122.820 0.181 0.000 1.873 2 A HA -0.208 4.112 4.320 0.000 0.000 0.218 2 A C 2.199 179.849 177.584 0.109 0.000 1.193 2 A CA 1.771 53.937 52.037 0.215 0.000 0.629 2 A CB -1.247 18.010 19.000 0.429 0.000 0.826 2 A HN 0.639 nan 8.150 nan 0.000 0.447 3 L N -0.397 120.960 121.223 0.223 0.000 2.012 3 L HA -0.191 4.149 4.340 0.000 0.000 0.210 3 L C 2.305 179.188 176.870 0.021 0.000 1.073 3 L CA 2.719 57.636 54.840 0.129 0.000 0.748 3 L CB -0.828 41.395 42.059 0.273 0.000 0.891 3 L HN 0.520 nan 8.230 nan 0.000 0.431 4 K N -0.374 120.056 120.400 0.050 0.000 2.057 4 K HA -0.263 4.057 4.320 0.000 0.000 0.207 4 K C 2.213 178.812 176.600 -0.001 0.000 1.049 4 K CA 1.593 57.895 56.287 0.025 0.000 0.931 4 K CB -0.026 32.496 32.500 0.036 0.000 0.714 4 K HN 0.163 nan 8.250 nan 0.000 0.440 5 R N 1.440 121.937 120.500 -0.006 0.000 2.066 5 R HA -0.044 4.296 4.340 0.000 0.000 0.232 5 R C 1.900 178.181 176.300 -0.033 0.000 1.131 5 R CA 1.603 57.694 56.100 -0.015 0.000 0.955 5 R CB -0.705 29.578 30.300 -0.029 0.000 0.851 5 R HN 0.251 nan 8.270 nan 0.000 0.432 6 I N 0.714 121.202 120.570 -0.137 0.000 2.226 6 I HA -0.302 3.868 4.170 0.000 0.000 0.245 6 I C 2.368 178.435 176.117 -0.083 0.000 1.100 6 I CA 1.626 62.741 61.300 -0.308 0.000 1.374 6 I CB -0.431 37.098 38.000 -0.786 0.000 1.057 6 I HN 0.348 nan 8.210 nan 0.000 0.413 7 Q N 0.597 120.359 119.800 -0.062 0.000 2.084 7 Q HA -0.267 4.073 4.340 0.000 0.000 0.202 7 Q C 2.192 178.193 176.000 0.001 0.000 0.978 7 Q CA 1.572 57.363 55.803 -0.019 0.000 0.844 7 Q CB -0.163 28.566 28.738 -0.014 0.000 0.898 7 Q HN 0.236 nan 8.270 nan 0.000 0.426 8 K N 1.322 121.725 120.400 0.006 0.000 2.025 8 K HA -0.154 4.166 4.320 0.000 0.000 0.207 8 K C 1.727 178.353 176.600 0.044 0.000 1.049 8 K CA 1.476 57.773 56.287 0.016 0.000 0.933 8 K CB -0.064 32.443 32.500 0.012 0.000 0.714 8 K HN 0.148 nan 8.250 nan 0.000 0.438 9 E N -0.095 120.150 120.200 0.075 0.000 2.070 9 E HA -0.227 4.123 4.350 0.000 0.000 0.197 9 E C 1.907 178.624 176.600 0.194 0.000 1.004 9 E CA 1.466 57.952 56.400 0.144 0.000 0.805 9 E CB -0.254 29.554 29.700 0.180 0.000 0.744 9 E HN 0.210 nan 8.360 nan 0.000 0.451 10 L N 1.513 122.864 121.223 0.213 0.000 2.043 10 L HA -0.267 4.073 4.340 0.000 0.000 0.212 10 L C 2.242 179.087 176.870 -0.042 0.000 1.075 10 L CA 1.810 56.662 54.840 0.021 0.000 0.752 10 L CB -0.410 41.547 42.059 -0.170 0.000 0.891 10 L HN 0.130 nan 8.230 nan 0.000 0.432 11 Q N -0.620 119.171 119.800 -0.016 0.000 2.045 11 Q HA -0.236 4.104 4.340 0.000 0.000 0.206 11 Q C 1.882 177.879 176.000 -0.004 0.000 0.991 11 Q CA 2.102 57.892 55.803 -0.021 0.000 0.851 11 Q CB -0.237 28.495 28.738 -0.009 0.000 0.911 11 Q HN 0.638 nan 8.270 nan 0.000 0.418 12 D N 0.653 121.067 120.400 0.023 0.000 2.078 12 D HA -0.169 4.471 4.640 0.000 0.000 0.193 12 D C 1.892 178.214 176.300 0.037 0.000 0.990 12 D CA 0.571 54.589 54.000 0.031 0.000 0.827 12 D CB -0.524 40.303 40.800 0.046 0.000 0.975 12 D HN 0.139 nan 8.370 nan 0.000 0.451 13 L N 1.248 122.510 121.223 0.067 0.000 2.051 13 L HA -0.236 4.104 4.340 0.000 0.000 0.214 13 L C 1.883 178.765 176.870 0.021 0.000 1.076 13 L CA 1.887 56.773 54.840 0.076 0.000 0.758 13 L CB -0.814 41.338 42.059 0.155 0.000 0.890 13 L HN 0.113 nan 8.230 nan 0.000 0.433 14 Q N -0.960 118.827 119.800 -0.021 0.000 2.311 14 Q HA -0.122 4.218 4.340 0.000 0.000 0.203 14 Q C 2.076 178.060 176.000 -0.027 0.000 0.954 14 Q CA 0.776 56.551 55.803 -0.047 0.000 0.885 14 Q CB 0.153 28.835 28.738 -0.095 0.000 0.963 14 Q HN 0.548 nan 8.270 nan 0.000 0.471 15 R N 0.378 120.870 120.500 -0.014 0.000 2.210 15 R HA -0.002 4.338 4.340 0.000 0.000 0.203 15 R C -0.364 175.936 176.300 0.000 0.000 1.010 15 R CA 0.755 56.850 56.100 -0.009 0.000 1.008 15 R CB 0.529 30.826 30.300 -0.006 0.000 0.923 15 R HN 0.130 nan 8.270 nan 0.000 0.469 16 D N -0.031 120.374 120.400 0.008 0.000 2.527 16 D HA 0.167 4.807 4.640 0.000 0.000 0.242 16 D C -2.728 173.587 176.300 0.024 0.000 1.285 16 D CA -1.145 52.864 54.000 0.015 0.000 0.886 16 D CB 1.717 42.528 40.800 0.017 0.000 1.402 16 D HN -0.117 nan 8.370 nan 0.000 0.528 17 P HA 0.285 nan 4.420 nan 0.000 0.278 17 P C -2.475 174.845 177.300 0.034 0.000 1.238 17 P CA -1.401 61.717 63.100 0.030 0.000 0.794 17 P CB 0.199 31.910 31.700 0.018 0.000 0.955 18 P HA 0.073 nan 4.420 nan 0.000 0.266 18 P C -0.362 176.959 177.300 0.034 0.000 1.195 18 P CA 0.159 63.284 63.100 0.041 0.000 0.768 18 P CB 0.181 31.909 31.700 0.048 0.000 0.838 19 A N 3.239 126.078 122.820 0.032 0.000 2.531 19 A HA 0.030 4.350 4.320 0.000 0.000 0.236 19 A C 0.969 178.574 177.584 0.034 0.000 1.062 19 A CA 0.289 52.345 52.037 0.031 0.000 0.760 19 A CB -0.294 18.725 19.000 0.032 0.000 0.995 19 A HN 0.680 nan 8.150 nan 0.000 0.501 20 Q N -1.698 118.122 119.800 0.033 0.000 2.325 20 Q HA -0.211 4.129 4.340 0.000 0.000 0.153 20 Q C 0.231 176.249 176.000 0.029 0.000 0.593 20 Q CA 1.708 57.533 55.803 0.037 0.000 1.337 20 Q CB -2.816 25.951 28.738 0.050 0.000 1.265 20 Q HN 0.862 nan 8.270 nan 0.000 0.987 21 C N -0.098 119.217 119.300 0.025 0.000 2.423 21 C HA 0.880 5.340 4.460 0.000 0.000 0.378 21 C C 0.906 175.907 174.990 0.018 0.000 1.244 21 C CA -0.070 58.959 59.018 0.019 0.000 1.978 21 C CB 1.967 29.722 27.740 0.025 0.000 2.252 21 C HN 0.446 nan 8.230 nan 0.000 0.526 22 S N -0.277 115.433 115.700 0.017 0.000 2.547 22 S HA 0.813 5.283 4.470 0.000 0.000 0.270 22 S C -1.387 173.226 174.600 0.023 0.000 1.150 22 S CA 0.229 58.437 58.200 0.013 0.000 0.850 22 S CB 1.445 64.650 63.200 0.009 0.000 1.118 22 S HN 1.722 nan 8.310 nan 0.000 0.461 23 A N 1.372 124.191 122.820 -0.002 0.000 2.608 23 A HA 0.968 5.288 4.320 0.000 0.000 0.292 23 A C -0.204 177.272 177.584 -0.181 0.000 1.066 23 A CA -0.168 51.868 52.037 -0.003 0.000 0.676 23 A CB 0.900 19.989 19.000 0.148 0.000 1.277 23 A HN 1.962 nan 8.150 nan 0.000 0.413 24 G N 0.165 108.793 108.800 -0.287 0.000 2.519 24 G HA2 0.676 4.636 3.960 0.000 0.000 0.292 24 G HA3 0.676 4.636 3.960 0.000 0.000 0.292 24 G C -3.530 171.017 174.900 -0.588 0.000 1.507 24 G CA -0.655 44.123 45.100 -0.537 0.000 0.806 24 G HN 0.626 nan 8.290 nan 0.000 0.523 25 P HA 0.255 nan 4.420 nan 0.000 0.272 25 P C 0.873 178.038 177.300 -0.224 0.000 1.223 25 P CA -0.268 62.582 63.100 -0.417 0.000 0.784 25 P CB 1.804 33.315 31.700 -0.315 0.000 0.923 26 V N 2.635 122.435 119.914 -0.190 0.000 2.278 26 V HA -0.029 4.091 4.120 0.000 0.000 0.231 26 V C 2.173 178.205 176.094 -0.104 0.000 1.048 26 V CA 2.357 64.526 62.300 -0.219 0.000 1.015 26 V CB -1.505 30.050 31.823 -0.447 0.000 0.652 26 V HN 0.781 nan 8.190 nan 0.000 0.466 27 G N -0.606 108.173 108.800 -0.036 0.000 3.197 27 G HA2 -0.003 3.957 3.960 0.000 0.000 0.167 27 G HA3 -0.003 3.957 3.960 0.000 0.000 0.167 27 G C 0.221 175.120 174.900 -0.002 0.000 1.914 27 G CA 0.487 45.586 45.100 -0.002 0.000 0.956 27 G HN 0.473 nan 8.290 nan 0.000 0.480 28 D N 0.201 120.619 120.400 0.030 0.000 2.501 28 D HA 0.143 4.784 4.640 0.000 0.000 0.226 28 D C -0.500 175.849 176.300 0.082 0.000 1.198 28 D CA -0.163 53.855 54.000 0.031 0.000 0.830 28 D CB 0.630 41.446 40.800 0.027 0.000 1.014 28 D HN 0.083 nan 8.370 nan 0.000 0.496 29 D N 1.112 121.581 120.400 0.115 0.000 2.483 29 D HA 0.062 4.702 4.640 0.000 0.000 0.220 29 D C 1.156 177.622 176.300 0.277 0.000 1.173 29 D CA -0.404 53.724 54.000 0.212 0.000 0.964 29 D CB 0.595 41.539 40.800 0.240 0.000 1.046 29 D HN -0.032 nan 8.370 nan 0.000 0.517 30 L N 2.707 124.096 121.223 0.276 0.000 2.633 30 L HA -0.025 4.315 4.340 0.000 0.000 0.235 30 L C 1.382 178.411 176.870 0.266 0.000 1.163 30 L CA 0.798 55.794 54.840 0.259 0.000 0.859 30 L CB -0.307 41.812 42.059 0.101 0.000 0.973 30 L HN 0.372 nan 8.230 nan 0.000 0.451 31 F N -2.688 117.407 119.950 0.242 0.000 2.749 31 F HA 0.162 4.689 4.527 0.000 0.000 0.300 31 F C 0.858 176.837 175.800 0.297 0.000 1.103 31 F CA -0.196 57.944 58.000 0.233 0.000 1.342 31 F CB 0.004 39.090 39.000 0.144 0.000 1.098 31 F HN 0.003 nan 8.300 nan 0.000 0.586 32 H N -0.359 118.904 119.070 0.321 0.000 2.792 32 H HA 0.283 4.839 4.556 0.000 0.000 0.298 32 H C -1.322 174.170 175.328 0.272 0.000 1.042 32 H CA -1.435 54.638 56.048 0.041 0.000 1.300 32 H CB 0.031 29.784 29.762 -0.015 0.000 1.431 32 H HN -0.132 nan 8.280 nan 0.000 0.496 33 W N 2.660 123.921 121.300 -0.065 0.000 2.655 33 W HA 0.515 5.175 4.660 0.000 0.000 0.358 33 W C -0.317 176.089 176.519 -0.188 0.000 1.100 33 W CA -0.805 56.465 57.345 -0.125 0.000 1.195 33 W CB 1.084 30.560 29.460 0.027 0.000 1.403 33 W HN 0.561 nan 8.180 nan 0.000 0.589 34 Q N 1.290 121.155 119.800 0.108 0.000 2.323 34 Q HA 0.738 5.078 4.340 0.000 0.000 0.271 34 Q C -1.476 174.584 176.000 0.100 0.000 1.048 34 Q CA -0.545 55.292 55.803 0.057 0.000 0.792 34 Q CB 2.134 30.859 28.738 -0.023 0.000 1.280 34 Q HN 0.545 nan 8.270 nan 0.000 0.441 35 A N 2.030 124.909 122.820 0.099 0.000 2.435 35 A HA 0.831 5.151 4.320 0.000 0.000 0.304 35 A C -0.830 176.785 177.584 0.053 0.000 1.064 35 A CA -0.351 51.732 52.037 0.077 0.000 0.727 35 A CB 2.113 21.152 19.000 0.065 0.000 1.284 35 A HN 0.723 nan 8.150 nan 0.000 0.415 36 T N -0.172 114.394 114.554 0.021 0.000 2.893 36 T HA 0.756 5.106 4.350 0.000 0.000 0.291 36 T C -0.878 173.763 174.700 -0.099 0.000 1.028 36 T CA -0.480 61.570 62.100 -0.085 0.000 0.995 36 T CB 0.629 69.451 68.868 -0.076 0.000 1.051 36 T HN 0.547 nan 8.240 nan 0.000 0.470 37 I N 3.433 123.930 120.570 -0.121 0.000 2.582 37 I HA 0.393 4.563 4.170 0.000 0.000 0.292 37 I C -0.146 176.022 176.117 0.086 0.000 1.066 37 I CA -1.171 60.125 61.300 -0.005 0.000 1.053 37 I CB 2.324 40.330 38.000 0.010 0.000 1.241 37 I HN 0.448 nan 8.210 nan 0.000 0.421 38 M N 3.967 123.618 119.600 0.084 0.000 2.084 38 M HA 0.259 4.739 4.480 0.000 0.000 0.351 38 M C 0.635 177.063 176.300 0.214 0.000 1.240 38 M CA -0.371 55.001 55.300 0.120 0.000 1.083 38 M CB 0.702 33.343 32.600 0.069 0.000 1.593 38 M HN 0.740 nan 8.290 nan 0.000 0.463 39 G N 6.118 115.143 108.800 0.374 0.000 2.138 39 G HA2 0.133 4.093 3.960 0.000 0.000 0.244 39 G HA3 0.133 4.093 3.960 0.000 0.000 0.244 39 G C -2.524 172.523 174.900 0.245 0.000 1.166 39 G CA -0.533 44.810 45.100 0.405 0.000 0.902 39 G HN 0.365 nan 8.290 nan 0.000 0.460 40 P HA 0.175 nan 4.420 nan 0.000 0.274 40 P C 0.895 178.283 177.300 0.145 0.000 1.260 40 P CA -0.376 62.814 63.100 0.151 0.000 0.793 40 P CB 0.837 32.620 31.700 0.139 0.000 1.048 41 S N -0.862 114.903 115.700 0.107 0.000 2.548 41 S HA 0.029 4.499 4.470 0.000 0.000 0.215 41 S C 0.702 175.348 174.600 0.077 0.000 0.976 41 S CA 0.442 58.693 58.200 0.086 0.000 0.908 41 S CB -0.366 62.874 63.200 0.066 0.000 0.781 41 S HN 0.482 nan 8.310 nan 0.000 0.519 42 D N 1.047 121.498 120.400 0.086 0.000 2.995 42 D HA 0.059 4.699 4.640 0.000 0.000 0.289 42 D C 0.775 177.121 176.300 0.077 0.000 1.116 42 D CA 0.331 54.374 54.000 0.073 0.000 0.994 42 D CB -0.702 40.140 40.800 0.069 0.000 1.209 42 D HN 0.384 nan 8.370 nan 0.000 0.458 43 S N 2.816 118.584 115.700 0.113 0.000 2.657 43 S HA -0.105 4.365 4.470 0.000 0.000 0.318 43 S C -1.552 173.044 174.600 -0.006 0.000 1.244 43 S CA -0.407 57.860 58.200 0.113 0.000 1.024 43 S CB 0.391 63.782 63.200 0.318 0.000 0.714 43 S HN 0.036 nan 8.310 nan 0.000 0.478 44 P HA -0.025 nan 4.420 nan 0.000 0.239 44 P C 0.354 177.500 177.300 -0.257 0.000 1.184 44 P CA 0.872 63.815 63.100 -0.262 0.000 0.760 44 P CB -0.260 31.201 31.700 -0.400 0.000 0.884 45 Y N -0.161 120.228 120.300 0.149 0.000 2.523 45 Y HA 0.085 4.635 4.550 0.000 0.000 0.279 45 Y C 1.690 177.747 175.900 0.262 0.000 1.139 45 Y CA -0.452 57.802 58.100 0.257 0.000 1.296 45 Y CB -1.039 37.535 38.460 0.190 0.000 1.045 45 Y HN 0.059 nan 8.280 nan 0.000 0.538 46 Q N 0.949 120.901 119.800 0.255 0.000 2.431 46 Q HA 0.018 4.358 4.340 0.000 0.000 0.349 46 Q C 1.317 177.415 176.000 0.163 0.000 1.119 46 Q CA 1.417 57.332 55.803 0.186 0.000 1.065 46 Q CB 0.097 28.901 28.738 0.111 0.000 1.149 46 Q HN 0.729 nan 8.270 nan 0.000 0.403 47 G N 2.159 111.041 108.800 0.136 0.000 2.205 47 G HA2 -0.253 3.707 3.960 0.000 0.000 0.261 47 G HA3 -0.253 3.707 3.960 0.000 0.000 0.261 47 G C 0.257 175.198 174.900 0.068 0.000 0.980 47 G CA 0.034 45.187 45.100 0.088 0.000 0.632 47 G HN 1.040 nan 8.290 nan 0.000 0.533 48 G N -1.159 107.711 108.800 0.116 0.000 2.437 48 G HA2 0.676 4.636 3.960 0.000 0.000 0.319 48 G HA3 0.676 4.636 3.960 0.000 0.000 0.319 48 G C -0.593 174.182 174.900 -0.208 0.000 1.158 48 G CA -0.017 45.040 45.100 -0.072 0.000 0.899 48 G HN 0.983 nan 8.290 nan 0.000 0.502 49 V N 1.012 120.640 119.914 -0.476 0.000 2.376 49 V HA 0.413 4.534 4.120 0.000 0.000 0.287 49 V C -1.029 174.559 176.094 -0.843 0.000 1.015 49 V CA -0.591 61.415 62.300 -0.490 0.000 0.834 49 V CB 0.659 32.262 31.823 -0.366 0.000 1.001 49 V HN 0.520 nan 8.190 nan 0.000 0.428 50 F N 4.439 124.170 119.950 -0.364 0.000 2.421 50 F HA 0.708 5.235 4.527 0.000 0.000 0.337 50 F C -0.220 175.227 175.800 -0.588 0.000 1.105 50 F CA -0.616 57.216 58.000 -0.281 0.000 1.049 50 F CB 1.389 40.426 39.000 0.061 0.000 1.139 50 F HN 0.288 nan 8.300 nan 0.000 0.479 51 F N 3.714 123.721 119.950 0.096 0.000 2.458 51 F HA 0.700 5.227 4.527 0.000 0.000 0.336 51 F C -0.339 175.401 175.800 -0.099 0.000 1.114 51 F CA -1.015 56.979 58.000 -0.011 0.000 0.987 51 F CB 1.357 40.366 39.000 0.016 0.000 1.130 51 F HN 0.138 nan 8.300 nan 0.000 0.458 52 L N 0.805 122.036 121.223 0.014 0.000 2.350 52 L HA 0.842 5.182 4.340 0.000 0.000 0.260 52 L C -0.686 176.198 176.870 0.024 0.000 1.015 52 L CA -1.118 53.670 54.840 -0.086 0.000 0.821 52 L CB 2.177 44.035 42.059 -0.335 0.000 1.370 52 L HN 0.524 nan 8.230 nan 0.000 0.416 53 T N -0.580 114.003 114.554 0.048 0.000 2.797 53 T HA 0.751 5.101 4.350 0.000 0.000 0.279 53 T C -0.363 174.358 174.700 0.035 0.000 0.991 53 T CA -0.425 61.742 62.100 0.112 0.000 0.979 53 T CB 1.798 70.811 68.868 0.243 0.000 0.943 53 T HN 0.422 nan 8.240 nan 0.000 0.444 54 I N 2.754 123.293 120.570 -0.052 0.000 2.389 54 I HA 0.324 4.494 4.170 0.000 0.000 0.288 54 I C -0.708 175.142 176.117 -0.444 0.000 0.999 54 I CA -0.866 60.255 61.300 -0.298 0.000 1.129 54 I CB 1.241 38.969 38.000 -0.453 0.000 1.288 54 I HN 0.684 nan 8.210 nan 0.000 0.444 55 H N 5.707 124.533 119.070 -0.406 0.000 2.587 55 H HA 0.415 4.971 4.556 0.000 0.000 0.325 55 H C -1.045 174.015 175.328 -0.448 0.000 1.012 55 H CA -0.306 55.569 56.048 -0.287 0.000 1.213 55 H CB 1.017 30.677 29.762 -0.170 0.000 1.431 55 H HN 0.315 nan 8.280 nan 0.000 0.492 56 F N 5.680 125.522 119.950 -0.179 0.000 2.421 56 F HA 0.217 4.744 4.527 0.000 0.000 0.358 56 F C -1.727 174.138 175.800 0.108 0.000 1.115 56 F CA -2.293 55.531 58.000 -0.294 0.000 1.160 56 F CB 0.581 39.147 39.000 -0.723 0.000 1.123 56 F HN 0.401 nan 8.300 nan 0.000 0.508 57 P HA 0.001 nan 4.420 nan 0.000 0.269 57 P C 0.761 178.270 177.300 0.349 0.000 1.209 57 P CA -0.040 63.191 63.100 0.217 0.000 0.776 57 P CB 0.905 32.687 31.700 0.136 0.000 0.876 58 T N -1.412 113.263 114.554 0.200 0.000 2.778 58 T HA -0.209 4.141 4.350 0.000 0.000 0.269 58 T C 0.826 175.688 174.700 0.270 0.000 1.050 58 T CA 1.610 63.802 62.100 0.154 0.000 1.137 58 T CB -0.932 67.941 68.868 0.009 0.000 0.860 58 T HN 0.526 nan 8.240 nan 0.000 0.468 59 D N -0.237 120.322 120.400 0.266 0.000 2.706 59 D HA 0.078 4.718 4.640 0.000 0.000 0.236 59 D C -0.062 176.460 176.300 0.370 0.000 1.231 59 D CA -0.878 53.309 54.000 0.312 0.000 0.828 59 D CB -0.972 39.983 40.800 0.257 0.000 1.015 59 D HN 0.483 nan 8.370 nan 0.000 0.484 60 Y N 2.304 122.730 120.300 0.209 0.000 2.379 60 Y HA 0.213 4.763 4.550 0.000 0.000 0.337 60 Y C -1.565 174.297 175.900 -0.064 0.000 1.238 60 Y CA -1.798 56.362 58.100 0.102 0.000 1.405 60 Y CB 1.136 39.663 38.460 0.111 0.000 1.310 60 Y HN -0.095 nan 8.280 nan 0.000 0.569 61 P HA 0.050 nan 4.420 nan 0.000 0.258 61 P C 0.203 177.309 177.300 -0.323 0.000 1.416 61 P CA 0.418 62.827 63.100 -1.151 0.000 0.927 61 P CB -0.235 30.809 31.700 -1.094 0.000 1.444 62 F N 0.153 120.154 119.950 0.086 0.000 2.558 62 F HA 0.122 4.649 4.527 0.000 0.000 0.298 62 F C 1.362 177.321 175.800 0.265 0.000 1.119 62 F CA 0.816 58.920 58.000 0.173 0.000 1.451 62 F CB -0.180 38.878 39.000 0.096 0.000 1.091 62 F HN -0.192 nan 8.300 nan 0.000 0.563 63 K N 0.792 121.371 120.400 0.298 0.000 2.328 63 K HA 0.382 4.702 4.320 0.000 0.000 0.246 63 K C -2.695 173.681 176.600 -0.373 0.000 0.955 63 K CA -2.145 54.198 56.287 0.093 0.000 0.817 63 K CB 1.947 34.507 32.500 0.101 0.000 1.208 63 K HN -0.226 nan 8.250 nan 0.000 0.432 64 P HA 0.262 nan 4.420 nan 0.000 0.276 64 P C -2.595 174.291 177.300 -0.690 0.000 1.252 64 P CA -1.443 60.777 63.100 -1.467 0.000 0.802 64 P CB 0.094 31.211 31.700 -0.972 0.000 1.035 65 P HA 0.299 nan 4.420 nan 0.000 0.279 65 P C -0.732 176.306 177.300 -0.435 0.000 1.252 65 P CA -0.407 62.334 63.100 -0.599 0.000 0.811 65 P CB 0.642 31.811 31.700 -0.886 0.000 1.035 66 K N 1.076 121.266 120.400 -0.350 0.000 2.263 66 K HA 0.357 4.677 4.320 0.000 0.000 0.282 66 K C -0.734 175.753 176.600 -0.189 0.000 1.089 66 K CA -0.281 55.882 56.287 -0.207 0.000 0.907 66 K CB 0.104 32.526 32.500 -0.131 0.000 1.148 66 K HN 0.167 nan 8.250 nan 0.000 0.470 67 V N 2.729 122.546 119.914 -0.161 0.000 2.384 67 V HA 0.757 4.877 4.120 0.000 0.000 0.287 67 V C -0.443 175.627 176.094 -0.041 0.000 1.020 67 V CA -0.867 61.358 62.300 -0.125 0.000 0.850 67 V CB 1.342 33.080 31.823 -0.142 0.000 0.987 67 V HN 0.785 nan 8.190 nan 0.000 0.436 68 A N 4.309 127.124 122.820 -0.009 0.000 2.475 68 A HA 0.850 5.170 4.320 0.000 0.000 0.301 68 A C -1.083 176.552 177.584 0.085 0.000 1.059 68 A CA -0.541 51.537 52.037 0.068 0.000 0.710 68 A CB 1.125 20.162 19.000 0.063 0.000 1.288 68 A HN 0.593 nan 8.150 nan 0.000 0.408 69 F N 1.448 121.410 119.950 0.019 0.000 2.467 69 F HA 0.266 4.793 4.527 0.000 0.000 0.362 69 F C 1.984 177.844 175.800 0.100 0.000 1.090 69 F CA 1.192 59.232 58.000 0.067 0.000 1.202 69 F CB 1.646 40.673 39.000 0.044 0.000 1.113 69 F HN 0.717 nan 8.300 nan 0.000 0.541 70 T N -2.159 112.548 114.554 0.255 0.000 3.044 70 T HA 0.040 4.390 4.350 0.000 0.000 0.250 70 T C 0.742 175.589 174.700 0.245 0.000 1.081 70 T CA 0.349 62.576 62.100 0.211 0.000 1.040 70 T CB -0.219 68.747 68.868 0.162 0.000 0.962 70 T HN 0.556 nan 8.240 nan 0.000 0.506 71 T N 0.135 114.908 114.554 0.364 0.000 2.902 71 T HA 0.462 4.812 4.350 0.000 0.000 0.283 71 T C -0.340 174.574 174.700 0.358 0.000 1.009 71 T CA -0.906 61.402 62.100 0.346 0.000 1.051 71 T CB 1.569 70.666 68.868 0.382 0.000 0.999 71 T HN 0.280 nan 8.240 nan 0.000 0.474 72 K N 2.635 123.149 120.400 0.190 0.000 2.382 72 K HA 0.480 4.800 4.320 0.000 0.000 0.275 72 K C -0.697 176.171 176.600 0.447 0.000 1.009 72 K CA -0.466 55.904 56.287 0.138 0.000 0.970 72 K CB 0.324 32.571 32.500 -0.422 0.000 0.934 72 K HN 0.707 nan 8.250 nan 0.000 0.479 73 I N 3.748 124.598 120.570 0.467 0.000 2.692 73 I HA 0.150 4.321 4.170 0.000 0.000 0.293 73 I C -1.727 174.581 176.117 0.318 0.000 1.200 73 I CA -0.978 60.608 61.300 0.477 0.000 1.036 73 I CB 1.271 39.266 38.000 -0.008 0.000 1.258 73 I HN 0.683 nan 8.210 nan 0.000 0.421 74 Y N 8.041 128.410 120.300 0.115 0.000 2.600 74 Y HA 0.401 4.951 4.550 0.000 0.000 0.351 74 Y C -0.790 175.068 175.900 -0.069 0.000 1.042 74 Y CA 0.374 58.178 58.100 -0.492 0.000 1.333 74 Y CB -0.226 37.636 38.460 -0.998 0.000 1.172 74 Y HN 0.473 nan 8.280 nan 0.000 0.517 75 H N 7.445 126.262 119.070 -0.420 0.000 3.038 75 H HA 0.245 4.801 4.556 0.000 0.000 0.362 75 H C -2.450 172.682 175.328 -0.326 0.000 1.167 75 H CA -1.993 53.906 56.048 -0.249 0.000 1.197 75 H CB 2.985 32.552 29.762 -0.325 0.000 1.840 75 H HN 0.293 nan 8.280 nan 0.000 0.540 76 P HA -0.076 nan 4.420 nan 0.000 0.221 76 P C 0.321 177.624 177.300 0.004 0.000 1.150 76 P CA 0.942 63.951 63.100 -0.151 0.000 0.800 76 P CB 0.726 32.241 31.700 -0.308 0.000 0.787 77 N N -0.405 118.441 118.700 0.244 0.000 2.236 77 N HA 0.170 4.910 4.740 0.000 0.000 0.196 77 N C 0.474 175.892 175.510 -0.154 0.000 1.114 77 N CA 0.193 53.248 53.050 0.009 0.000 0.859 77 N CB 0.848 39.342 38.487 0.010 0.000 0.982 77 N HN 0.301 nan 8.380 nan 0.000 0.493 78 I N 1.911 122.358 120.570 -0.206 0.000 2.439 78 I HA 0.152 4.323 4.170 0.000 0.000 0.285 78 I C -0.387 175.628 176.117 -0.170 0.000 1.021 78 I CA -0.999 60.123 61.300 -0.298 0.000 1.091 78 I CB 1.394 39.005 38.000 -0.648 0.000 1.242 78 I HN -0.057 nan 8.210 nan 0.000 0.439 79 N N 3.345 121.987 118.700 -0.096 0.000 2.448 79 N HA 0.171 4.912 4.740 0.000 0.000 0.274 79 N C 1.050 176.561 175.510 0.002 0.000 1.239 79 N CA -0.283 52.742 53.050 -0.042 0.000 0.982 79 N CB 0.510 38.983 38.487 -0.023 0.000 1.199 79 N HN 0.520 nan 8.380 nan 0.000 0.576 80 S N -0.607 115.116 115.700 0.037 0.000 2.402 80 S HA -0.286 4.184 4.470 0.000 0.000 0.233 80 S C 0.437 175.065 174.600 0.047 0.000 1.030 80 S CA 1.384 59.624 58.200 0.067 0.000 1.003 80 S CB -1.178 62.065 63.200 0.071 0.000 0.813 80 S HN 0.837 nan 8.310 nan 0.000 0.477 81 N N 0.880 119.600 118.700 0.034 0.000 2.558 81 N HA 0.486 5.226 4.740 0.000 0.000 0.281 81 N C 0.814 176.355 175.510 0.051 0.000 1.219 81 N CA 0.059 53.130 53.050 0.035 0.000 0.942 81 N CB 0.015 38.513 38.487 0.019 0.000 1.241 81 N HN 0.433 nan 8.380 nan 0.000 0.511 82 G N -0.793 108.052 108.800 0.075 0.000 2.180 82 G HA2 -0.335 3.625 3.960 0.000 0.000 0.263 82 G HA3 -0.335 3.625 3.960 0.000 0.000 0.263 82 G C -0.136 174.827 174.900 0.105 0.000 0.989 82 G CA 0.476 45.656 45.100 0.132 0.000 0.692 82 G HN 0.462 nan 8.290 nan 0.000 0.526 83 S N -0.141 115.581 115.700 0.037 0.000 2.528 83 S HA 0.586 5.056 4.470 0.000 0.000 0.277 83 S C 0.571 175.164 174.600 -0.012 0.000 1.297 83 S CA -0.142 58.067 58.200 0.014 0.000 1.052 83 S CB 1.036 64.232 63.200 -0.005 0.000 0.917 83 S HN 0.385 nan 8.310 nan 0.000 0.492 84 I N 1.901 122.471 120.570 0.000 0.000 2.377 84 I HA 0.291 4.461 4.170 0.000 0.000 0.293 84 I C -0.217 175.877 176.117 -0.039 0.000 0.987 84 I CA -0.468 60.811 61.300 -0.034 0.000 1.185 84 I CB 1.427 39.445 38.000 0.029 0.000 1.341 84 I HN 0.529 nan 8.210 nan 0.000 0.455 85 C N 7.976 127.239 119.300 -0.061 0.000 2.176 85 C HA 0.601 5.061 4.460 0.000 0.000 0.329 85 C C -0.392 174.582 174.990 -0.027 0.000 1.113 85 C CA -0.316 58.681 59.018 -0.036 0.000 1.562 85 C CB -0.968 26.751 27.740 -0.034 0.000 2.040 85 C HN 0.618 nan 8.230 nan 0.000 0.460 86 L N 7.690 128.908 121.223 -0.008 0.000 2.529 86 L HA 0.374 4.714 4.340 0.000 0.000 0.258 86 L C 1.289 178.178 176.870 0.032 0.000 1.032 86 L CA 0.160 55.005 54.840 0.008 0.000 0.899 86 L CB 0.558 42.622 42.059 0.009 0.000 1.174 86 L HN 0.802 nan 8.230 nan 0.000 0.458 87 D N 2.640 123.059 120.400 0.031 0.000 3.111 87 D HA -0.375 4.265 4.640 0.000 0.000 0.190 87 D C 1.559 177.907 176.300 0.079 0.000 1.141 87 D CA 2.518 56.545 54.000 0.045 0.000 0.888 87 D CB -0.270 40.551 40.800 0.035 0.000 0.905 87 D HN 0.641 nan 8.370 nan 0.000 0.497 88 I N -0.304 120.320 120.570 0.091 0.000 2.657 88 I HA -0.181 3.989 4.170 0.000 0.000 0.261 88 I C 2.152 178.424 176.117 0.257 0.000 1.212 88 I CA 0.738 62.130 61.300 0.152 0.000 1.453 88 I CB 0.007 38.084 38.000 0.128 0.000 1.092 88 I HN 0.061 nan 8.210 nan 0.000 0.452 89 L N 0.010 121.325 121.223 0.154 0.000 2.585 89 L HA 0.069 4.409 4.340 0.000 0.000 0.226 89 L C 2.014 178.919 176.870 0.058 0.000 1.113 89 L CA 0.010 54.904 54.840 0.091 0.000 0.876 89 L CB -0.117 41.948 42.059 0.010 0.000 1.072 89 L HN 0.229 nan 8.230 nan 0.000 0.468 90 R N -0.714 119.843 120.500 0.095 0.000 2.091 90 R HA 0.058 4.398 4.340 0.000 0.000 0.121 90 R C 2.099 178.469 176.300 0.117 0.000 1.812 90 R CA 0.909 57.053 56.100 0.073 0.000 1.565 90 R CB -0.326 30.001 30.300 0.044 0.000 1.305 90 R HN 0.087 nan 8.270 nan 0.000 0.467 91 S N 0.478 116.232 115.700 0.089 0.000 2.423 91 S HA -0.059 4.411 4.470 0.000 0.000 0.231 91 S C 1.250 175.912 174.600 0.104 0.000 1.014 91 S CA 0.649 58.902 58.200 0.088 0.000 0.965 91 S CB 0.022 63.255 63.200 0.055 0.000 0.785 91 S HN 0.399 nan 8.310 nan 0.000 0.495 92 Q N 0.436 120.301 119.800 0.108 0.000 2.253 92 Q HA 0.215 4.555 4.340 0.000 0.000 0.210 92 Q C -0.295 175.775 176.000 0.117 0.000 0.907 92 Q CA -0.260 55.594 55.803 0.085 0.000 0.948 92 Q CB -0.452 28.320 28.738 0.056 0.000 1.033 92 Q HN 0.753 nan 8.270 nan 0.000 0.471 93 W N 1.011 122.318 121.300 0.011 0.000 2.218 93 W HA 0.300 4.960 4.660 0.000 0.000 0.326 93 W C -0.598 175.925 176.519 0.007 0.000 1.276 93 W CA 0.148 57.499 57.345 0.010 0.000 1.210 93 W CB 1.076 30.548 29.460 0.020 0.000 1.143 93 W HN -0.078 nan 8.180 nan 0.000 0.563 94 S N 6.137 121.078 115.700 -1.266 0.000 2.571 94 S HA 0.364 4.834 4.470 0.000 0.000 0.284 94 S C -1.787 172.019 174.600 -1.322 0.000 1.128 94 S CA -1.477 56.148 58.200 -0.958 0.000 0.970 94 S CB 2.101 64.996 63.200 -0.508 0.000 1.039 94 S HN 0.308 nan 8.310 nan 0.000 0.485 95 P HA -0.044 nan 4.420 nan 0.000 0.222 95 P C 0.981 178.024 177.300 -0.428 0.000 1.142 95 P CA 1.198 64.020 63.100 -0.462 0.000 0.788 95 P CB 0.126 31.681 31.700 -0.241 0.000 0.767 96 A N -1.581 120.992 122.820 -0.412 0.000 2.072 96 A HA 0.027 4.347 4.320 0.000 0.000 0.216 96 A C 1.103 178.521 177.584 -0.277 0.000 1.156 96 A CA 0.400 52.272 52.037 -0.274 0.000 0.701 96 A CB -0.922 17.956 19.000 -0.204 0.000 0.816 96 A HN 0.116 nan 8.150 nan 0.000 0.458 97 L N 0.510 121.450 121.223 -0.470 0.000 2.472 97 L HA 0.338 4.678 4.340 0.000 0.000 0.260 97 L C 0.828 177.658 176.870 -0.067 0.000 1.209 97 L CA 0.104 54.745 54.840 -0.332 0.000 0.817 97 L CB 0.923 42.667 42.059 -0.525 0.000 1.106 97 L HN 0.409 nan 8.230 nan 0.000 0.479 98 T N -2.897 111.733 114.554 0.126 0.000 2.901 98 T HA 0.336 4.686 4.350 0.000 0.000 0.293 98 T C 0.805 175.683 174.700 0.298 0.000 1.084 98 T CA -0.864 61.395 62.100 0.265 0.000 1.008 98 T CB 1.471 70.438 68.868 0.165 0.000 1.170 98 T HN 0.131 nan 8.240 nan 0.000 0.509 99 V N 1.200 121.288 119.914 0.290 0.000 2.380 99 V HA -0.184 3.936 4.120 0.000 0.000 0.251 99 V C 2.951 179.142 176.094 0.162 0.000 1.063 99 V CA 2.490 64.899 62.300 0.181 0.000 1.055 99 V CB -1.051 30.848 31.823 0.127 0.000 0.657 99 V HN 1.077 nan 8.190 nan 0.000 0.455 100 S N -0.833 114.972 115.700 0.175 0.000 2.374 100 S HA -0.239 4.231 4.470 0.000 0.000 0.227 100 S C 2.138 176.798 174.600 0.101 0.000 1.037 100 S CA 1.532 59.811 58.200 0.133 0.000 1.024 100 S CB -0.179 63.093 63.200 0.120 0.000 0.861 100 S HN 0.493 nan 8.310 nan 0.000 0.456 101 K N 0.779 121.242 120.400 0.106 0.000 2.025 101 K HA 0.037 4.357 4.320 0.000 0.000 0.207 101 K C 2.174 178.827 176.600 0.089 0.000 1.049 101 K CA 1.076 57.413 56.287 0.083 0.000 0.933 101 K CB -1.141 31.403 32.500 0.073 0.000 0.714 101 K HN 0.340 nan 8.250 nan 0.000 0.438 102 V N 2.255 122.242 119.914 0.121 0.000 2.287 102 V HA -0.248 3.873 4.120 0.000 0.000 0.248 102 V C 2.551 178.679 176.094 0.057 0.000 1.053 102 V CA 1.533 63.894 62.300 0.101 0.000 1.027 102 V CB -0.523 31.358 31.823 0.098 0.000 0.646 102 V HN 0.198 nan 8.190 nan 0.000 0.447 103 L N -0.848 120.407 121.223 0.054 0.000 1.990 103 L HA -0.237 4.103 4.340 0.000 0.000 0.213 103 L C 2.462 179.352 176.870 0.033 0.000 1.072 103 L CA 1.734 56.594 54.840 0.033 0.000 0.755 103 L CB -0.495 41.594 42.059 0.049 0.000 0.889 103 L HN 0.308 nan 8.230 nan 0.000 0.432 104 L N -1.185 120.064 121.223 0.044 0.000 2.042 104 L HA -0.255 4.085 4.340 0.000 0.000 0.210 104 L C 2.713 179.603 176.870 0.034 0.000 1.076 104 L CA 1.298 56.161 54.840 0.039 0.000 0.749 104 L CB -0.562 41.521 42.059 0.041 0.000 0.893 104 L HN 0.243 nan 8.230 nan 0.000 0.432 105 S N 0.273 115.995 115.700 0.036 0.000 2.351 105 S HA -0.193 4.277 4.470 0.000 0.000 0.220 105 S C 1.948 176.560 174.600 0.019 0.000 1.035 105 S CA 1.522 59.740 58.200 0.030 0.000 1.031 105 S CB -0.384 62.838 63.200 0.037 0.000 0.928 105 S HN 0.292 nan 8.310 nan 0.000 0.433 106 I N 1.192 121.773 120.570 0.017 0.000 2.236 106 I HA -0.318 3.852 4.170 0.000 0.000 0.249 106 I C 2.436 178.552 176.117 -0.002 0.000 1.102 106 I CA 0.910 62.216 61.300 0.010 0.000 1.365 106 I CB -0.650 37.372 38.000 0.036 0.000 1.051 106 I HN 0.394 nan 8.210 nan 0.000 0.420 107 C N 0.429 119.736 119.300 0.011 0.000 2.442 107 C HA -0.166 4.295 4.460 0.000 0.000 0.279 107 C C 3.352 178.357 174.990 0.026 0.000 1.237 107 C CA 1.446 60.474 59.018 0.016 0.000 1.722 107 C CB -1.175 26.583 27.740 0.030 0.000 2.056 107 C HN 0.670 nan 8.230 nan 0.000 0.469 108 S N 1.104 116.824 115.700 0.032 0.000 2.400 108 S HA -0.187 4.284 4.470 0.000 0.000 0.232 108 S C 1.663 176.289 174.600 0.045 0.000 1.025 108 S CA 1.530 59.755 58.200 0.041 0.000 0.993 108 S CB -0.698 62.523 63.200 0.035 0.000 0.808 108 S HN 0.449 nan 8.310 nan 0.000 0.478 109 L N 0.577 121.816 121.223 0.026 0.000 2.456 109 L HA 0.320 4.660 4.340 0.000 0.000 0.224 109 L C 1.892 178.825 176.870 0.105 0.000 1.148 109 L CA 1.115 55.975 54.840 0.034 0.000 0.825 109 L CB -0.459 41.582 42.059 -0.030 0.000 0.937 109 L HN 0.379 nan 8.230 nan 0.000 0.450 110 L N -2.523 118.728 121.223 0.047 0.000 2.354 110 L HA -0.064 4.276 4.340 0.000 0.000 0.212 110 L C 2.065 179.063 176.870 0.213 0.000 1.091 110 L CA 0.297 55.170 54.840 0.056 0.000 0.828 110 L CB -0.203 41.772 42.059 -0.140 0.000 0.973 110 L HN 0.271 nan 8.230 nan 0.000 0.461 111 C N -0.907 118.482 119.300 0.150 0.000 2.533 111 C HA 0.064 4.524 4.460 0.000 0.000 0.272 111 C C 0.541 175.606 174.990 0.126 0.000 1.371 111 C CA -0.121 58.990 59.018 0.155 0.000 1.758 111 C CB -0.470 27.336 27.740 0.110 0.000 1.972 111 C HN 0.378 nan 8.230 nan 0.000 0.522 112 D N 0.652 121.107 120.400 0.091 0.000 2.429 112 D HA 0.225 4.865 4.640 0.000 0.000 0.255 112 D C -2.760 173.534 176.300 -0.010 0.000 1.257 112 D CA -0.625 53.407 54.000 0.054 0.000 0.890 112 D CB 0.762 41.595 40.800 0.055 0.000 1.267 112 D HN 0.114 nan 8.370 nan 0.000 0.521 113 P HA 0.026 nan 4.420 nan 0.000 0.268 113 P C -0.069 177.080 177.300 -0.252 0.000 1.208 113 P CA -0.131 62.752 63.100 -0.361 0.000 0.777 113 P CB 0.638 31.693 31.700 -1.076 0.000 0.875 114 N N 2.378 120.989 118.700 -0.148 0.000 2.800 114 N HA 0.191 4.931 4.740 0.000 0.000 0.240 114 N C -1.769 173.697 175.510 -0.073 0.000 1.096 114 N CA -2.314 50.698 53.050 -0.062 0.000 0.877 114 N CB 0.460 38.937 38.487 -0.017 0.000 1.138 114 N HN 0.145 nan 8.380 nan 0.000 0.509 115 P HA -0.068 nan 4.420 nan 0.000 0.223 115 P C -0.034 177.268 177.300 0.004 0.000 1.151 115 P CA 0.961 64.055 63.100 -0.010 0.000 0.787 115 P CB 0.485 32.293 31.700 0.179 0.000 0.788 116 D N 0.124 120.529 120.400 0.008 0.000 2.310 116 D HA -0.105 4.535 4.640 0.000 0.000 0.212 116 D C 0.357 176.656 176.300 -0.002 0.000 0.965 116 D CA 1.185 55.186 54.000 0.002 0.000 0.879 116 D CB -0.107 40.695 40.800 0.002 0.000 0.921 116 D HN 0.313 nan 8.370 nan 0.000 0.510 117 D N 0.532 120.927 120.400 -0.007 0.000 2.513 117 D HA 0.138 4.778 4.640 0.000 0.000 0.295 117 D C -2.445 173.846 176.300 -0.015 0.000 1.202 117 D CA -1.948 52.048 54.000 -0.007 0.000 0.849 117 D CB 1.289 42.086 40.800 -0.005 0.000 1.116 117 D HN -0.105 nan 8.370 nan 0.000 0.502 118 P HA 0.123 nan 4.420 nan 0.000 0.275 118 P C 0.143 177.430 177.300 -0.022 0.000 1.270 118 P CA -0.498 62.588 63.100 -0.024 0.000 0.791 118 P CB 1.832 33.522 31.700 -0.015 0.000 1.089 119 L N -1.562 119.644 121.223 -0.029 0.000 3.337 119 L HA 0.193 4.533 4.340 0.000 0.000 0.313 119 L C -0.460 176.392 176.870 -0.030 0.000 1.071 119 L CA 0.292 55.115 54.840 -0.028 0.000 1.192 119 L CB 0.789 42.826 42.059 -0.037 0.000 1.895 119 L HN -0.042 nan 8.230 nan 0.000 0.596 120 V N 1.378 121.266 119.914 -0.043 0.000 2.383 120 V HA 0.261 4.381 4.120 0.000 0.000 0.264 120 V C -1.692 174.377 176.094 -0.042 0.000 1.001 120 V CA -0.932 61.338 62.300 -0.051 0.000 0.828 120 V CB 0.879 32.644 31.823 -0.097 0.000 1.069 120 V HN -0.007 nan 8.190 nan 0.000 0.451 121 P HA -0.223 nan 4.420 nan 0.000 0.218 121 P C 1.198 178.525 177.300 0.045 0.000 1.165 121 P CA 1.788 64.900 63.100 0.019 0.000 0.922 121 P CB 0.311 32.023 31.700 0.021 0.000 0.794 122 D N -0.761 119.654 120.400 0.025 0.000 2.126 122 D HA -0.177 4.463 4.640 0.000 0.000 0.190 122 D C 2.001 178.345 176.300 0.074 0.000 1.001 122 D CA 1.233 55.258 54.000 0.040 0.000 0.841 122 D CB -0.963 39.855 40.800 0.030 0.000 0.949 122 D HN 0.232 nan 8.370 nan 0.000 0.446 123 I N 0.947 121.501 120.570 -0.028 0.000 2.286 123 I HA -0.236 3.934 4.170 0.000 0.000 0.248 123 I C 2.466 178.587 176.117 0.008 0.000 1.115 123 I CA 0.926 62.168 61.300 -0.097 0.000 1.392 123 I CB -0.240 37.485 38.000 -0.459 0.000 1.065 123 I HN -0.065 nan 8.210 nan 0.000 0.418 124 A N 0.196 123.012 122.820 -0.007 0.000 1.902 124 A HA -0.270 4.050 4.320 0.000 0.000 0.217 124 A C 2.363 180.008 177.584 0.102 0.000 1.181 124 A CA 1.701 53.748 52.037 0.016 0.000 0.623 124 A CB -0.918 18.084 19.000 0.003 0.000 0.818 124 A HN 0.485 nan 8.150 nan 0.000 0.443 125 H N 0.347 119.433 119.070 0.027 0.000 2.276 125 H HA -0.086 4.470 4.556 0.000 0.000 0.301 125 H C 1.951 177.307 175.328 0.048 0.000 1.073 125 H CA 1.923 57.988 56.048 0.030 0.000 1.311 125 H CB -0.269 29.508 29.762 0.026 0.000 1.379 125 H HN 0.318 nan 8.280 nan 0.000 0.494 126 I N 0.853 121.630 120.570 0.346 0.000 2.399 126 I HA -0.304 3.866 4.170 0.000 0.000 0.254 126 I C 2.437 178.670 176.117 0.193 0.000 1.146 126 I CA 1.114 62.589 61.300 0.293 0.000 1.412 126 I CB -1.449 36.746 38.000 0.325 0.000 1.076 126 I HN 0.304 nan 8.210 nan 0.000 0.432 127 Y N 2.152 122.435 120.300 -0.027 0.000 2.153 127 Y HA -0.182 4.368 4.550 0.000 0.000 0.289 127 Y C 2.575 178.356 175.900 -0.199 0.000 1.127 127 Y CA 1.620 59.570 58.100 -0.250 0.000 1.131 127 Y CB -0.256 37.922 38.460 -0.469 0.000 0.995 127 Y HN 0.020 nan 8.280 nan 0.000 0.505 128 K N 0.094 120.364 120.400 -0.217 0.000 1.991 128 K HA -0.167 4.153 4.320 0.000 0.000 0.212 128 K C 2.148 178.577 176.600 -0.285 0.000 1.049 128 K CA 2.030 58.139 56.287 -0.296 0.000 0.932 128 K CB -0.414 31.955 32.500 -0.218 0.000 0.717 128 K HN 0.446 nan 8.250 nan 0.000 0.441 129 S N 1.134 116.688 115.700 -0.243 0.000 2.303 129 S HA -0.101 4.369 4.470 0.000 0.000 0.170 129 S C 0.993 175.535 174.600 -0.097 0.000 1.226 129 S CA 0.193 58.292 58.200 -0.168 0.000 1.750 129 S CB -0.656 62.449 63.200 -0.158 0.000 0.714 129 S HN 0.146 nan 8.310 nan 0.000 0.383 130 D N 1.958 122.349 120.400 -0.015 0.000 2.598 130 D HA 0.085 4.725 4.640 0.000 0.000 0.231 130 D C 0.866 177.186 176.300 0.033 0.000 1.127 130 D CA 0.058 54.070 54.000 0.020 0.000 1.126 130 D CB -0.095 40.745 40.800 0.066 0.000 1.124 130 D HN 0.291 nan 8.370 nan 0.000 0.485 131 K N 1.774 122.148 120.400 -0.043 0.000 2.283 131 K HA -0.146 4.174 4.320 0.000 0.000 0.202 131 K C 1.487 178.138 176.600 0.085 0.000 1.048 131 K CA 0.539 56.797 56.287 -0.049 0.000 0.948 131 K CB 0.224 32.585 32.500 -0.232 0.000 0.742 131 K HN 0.496 nan 8.250 nan 0.000 0.458 132 E N 0.826 121.056 120.200 0.049 0.000 2.107 132 E HA -0.178 4.172 4.350 0.000 0.000 0.191 132 E C 1.890 178.530 176.600 0.067 0.000 0.982 132 E CA 0.908 57.339 56.400 0.051 0.000 0.809 132 E CB 0.074 29.787 29.700 0.020 0.000 0.756 132 E HN 0.183 nan 8.360 nan 0.000 0.459 133 K N -0.217 120.230 120.400 0.078 0.000 2.211 133 K HA -0.199 4.121 4.320 0.000 0.000 0.203 133 K C 2.082 178.728 176.600 0.077 0.000 1.050 133 K CA 1.019 57.343 56.287 0.061 0.000 0.945 133 K CB -0.263 32.282 32.500 0.075 0.000 0.732 133 K HN 0.144 nan 8.250 nan 0.000 0.451 134 Y N 2.266 122.601 120.300 0.058 0.000 2.089 134 Y HA -0.242 4.308 4.550 0.000 0.000 0.282 134 Y C 1.752 177.675 175.900 0.038 0.000 1.139 134 Y CA 2.091 60.272 58.100 0.135 0.000 1.123 134 Y CB -0.400 38.186 38.460 0.210 0.000 0.980 134 Y HN 0.179 nan 8.280 nan 0.000 0.493 135 N N 0.429 119.137 118.700 0.013 0.000 2.223 135 N HA -0.197 4.543 4.740 0.000 0.000 0.185 135 N C 2.009 177.404 175.510 -0.192 0.000 1.016 135 N CA 1.165 54.132 53.050 -0.138 0.000 0.863 135 N CB -0.478 38.019 38.487 0.016 0.000 0.983 135 N HN 0.344 nan 8.380 nan 0.000 0.429 136 R N 1.630 122.051 120.500 -0.131 0.000 2.070 136 R HA 0.000 4.340 4.340 0.000 0.000 0.233 136 R C 2.094 178.278 176.300 -0.194 0.000 1.137 136 R CA 0.975 57.003 56.100 -0.121 0.000 0.945 136 R CB -0.674 29.581 30.300 -0.075 0.000 0.845 136 R HN 0.262 nan 8.270 nan 0.000 0.430 137 L N 0.190 121.208 121.223 -0.342 0.000 2.217 137 L HA -0.019 4.321 4.340 0.000 0.000 0.211 137 L C 2.675 179.174 176.870 -0.618 0.000 1.107 137 L CA 0.889 55.395 54.840 -0.556 0.000 0.783 137 L CB -0.493 40.919 42.059 -1.079 0.000 0.919 137 L HN 0.204 nan 8.230 nan 0.000 0.442 138 A N 0.625 123.095 122.820 -0.583 0.000 1.855 138 A HA -0.235 4.085 4.320 0.000 0.000 0.215 138 A C 2.419 179.902 177.584 -0.168 0.000 1.191 138 A CA 1.689 53.478 52.037 -0.414 0.000 0.613 138 A CB -0.532 17.998 19.000 -0.783 0.000 0.829 138 A HN 0.349 nan 8.150 nan 0.000 0.442 139 R N -0.272 120.116 120.500 -0.187 0.000 2.152 139 R HA -0.128 4.212 4.340 0.000 0.000 0.232 139 R C 1.974 178.290 176.300 0.026 0.000 1.117 139 R CA 1.637 57.700 56.100 -0.061 0.000 0.981 139 R CB -0.235 30.022 30.300 -0.072 0.000 0.870 139 R HN 0.697 nan 8.270 nan 0.000 0.451 140 E N -0.540 119.675 120.200 0.025 0.000 2.028 140 E HA -0.189 4.161 4.350 0.000 0.000 0.191 140 E C 1.436 178.140 176.600 0.174 0.000 0.988 140 E CA 1.385 57.829 56.400 0.074 0.000 0.799 140 E CB -0.124 29.622 29.700 0.076 0.000 0.755 140 E HN 0.386 nan 8.360 nan 0.000 0.447 141 W N 0.749 122.038 121.300 -0.019 0.000 2.363 141 W HA -0.126 4.534 4.660 0.000 0.000 0.296 141 W C 2.485 179.119 176.519 0.192 0.000 1.212 141 W CA 1.411 58.843 57.345 0.145 0.000 1.260 141 W CB -0.958 28.701 29.460 0.330 0.000 1.131 141 W HN 0.090 nan 8.180 nan 0.000 0.530 142 T N 0.004 114.821 114.554 0.439 0.000 2.684 142 T HA -0.273 4.077 4.350 0.000 0.000 0.267 142 T C 1.690 176.474 174.700 0.141 0.000 1.036 142 T CA 1.912 64.224 62.100 0.353 0.000 1.148 142 T CB -0.403 68.672 68.868 0.346 0.000 0.863 142 T HN 0.233 nan 8.240 nan 0.000 0.436 143 Q N 0.146 119.990 119.800 0.074 0.000 2.167 143 Q HA -0.046 4.294 4.340 0.000 0.000 0.202 143 Q C 2.278 178.225 176.000 -0.088 0.000 0.970 143 Q CA 1.096 56.894 55.803 -0.007 0.000 0.855 143 Q CB -0.056 28.672 28.738 -0.017 0.000 0.911 143 Q HN 0.403 nan 8.270 nan 0.000 0.438 144 K N -0.792 119.492 120.400 -0.194 0.000 2.262 144 K HA -0.068 4.252 4.320 0.000 0.000 0.200 144 K C 0.576 176.848 176.600 -0.546 0.000 1.049 144 K CA 0.780 56.787 56.287 -0.467 0.000 0.979 144 K CB 0.410 32.426 32.500 -0.807 0.000 0.773 144 K HN 0.138 nan 8.250 nan 0.000 0.474 145 Y N -1.783 118.519 120.300 0.005 0.000 2.432 145 Y HA 0.391 4.941 4.550 0.000 0.000 0.252 145 Y C 1.107 177.007 175.900 0.001 0.000 1.097 145 Y CA -0.109 58.000 58.100 0.015 0.000 1.250 145 Y CB 1.111 39.602 38.460 0.052 0.000 1.245 145 Y HN 0.081 nan 8.280 nan 0.000 0.522 146 A N -0.760 122.095 122.820 0.058 0.000 2.545 146 A HA 0.464 4.784 4.320 0.000 0.000 0.263 146 A C 0.454 177.967 177.584 -0.117 0.000 1.202 146 A CA -0.074 51.866 52.037 -0.161 0.000 0.959 146 A CB 0.106 18.747 19.000 -0.599 0.000 1.124 146 A HN 0.126 nan 8.150 nan 0.000 0.543 147 M N 0.000 119.578 119.600 -0.037 0.000 2.572 147 M HA 0.000 4.480 4.480 0.000 0.000 0.227 147 M CA 0.000 55.286 55.300 -0.023 0.000 0.988 147 M CB 0.000 32.590 32.600 -0.017 0.000 1.302 147 M HN 0.000 nan 8.290 nan 0.000 0.411