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 2w6g_1_G DATA FIRST_RESID 1 DATA SEQUENCE ATLKDITRRL KSIKNIQKIT KSMKMVAAAK YARAERELKP ARVYGVGSXX DATA SEQUENCE XXXXXXXXXX XXXXXXLIIG VSSDRGLCGA IHSSVAKXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XRNYQEYSLA NIIYYSLKES TTSEQSARMT AMDNASKNAS EMIDKLTLTF DATA SEQUENCE NRTRQAVITK ELIEIISGAA AL 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.576 177.584 -0.014 0.000 1.274 1 A CA 0.000 52.035 52.037 -0.003 0.000 0.836 1 A CB 0.000 18.992 19.000 -0.013 0.000 0.831 2 T N 2.688 117.243 114.554 0.003 0.000 2.779 2 T HA 0.426 4.776 4.350 0.000 0.000 0.280 2 T C 1.595 176.310 174.700 0.025 0.000 0.987 2 T CA -0.584 61.514 62.100 -0.002 0.000 0.966 2 T CB 1.130 70.003 68.868 0.009 0.000 0.933 2 T HN 0.431 nan 8.240 nan 0.000 0.442 3 L N 1.664 122.877 121.223 -0.017 0.000 2.270 3 L HA -0.204 4.136 4.340 0.000 0.000 0.217 3 L C 2.466 179.461 176.870 0.207 0.000 1.107 3 L CA 1.158 56.032 54.840 0.056 0.000 0.772 3 L CB -0.553 41.454 42.059 -0.087 0.000 0.902 3 L HN 0.578 nan 8.230 nan 0.000 0.439 4 K N -0.050 120.413 120.400 0.104 0.000 2.005 4 K HA -0.087 4.233 4.320 0.000 0.000 0.206 4 K C 1.663 178.311 176.600 0.080 0.000 1.044 4 K CA 1.218 57.557 56.287 0.087 0.000 0.942 4 K CB -0.426 32.103 32.500 0.049 0.000 0.727 4 K HN 0.231 nan 8.250 nan 0.000 0.439 5 D N 1.650 122.088 120.400 0.063 0.000 2.092 5 D HA -0.132 4.508 4.640 0.000 0.000 0.193 5 D C 2.033 178.375 176.300 0.070 0.000 0.994 5 D CA 0.810 54.841 54.000 0.052 0.000 0.828 5 D CB -0.323 40.500 40.800 0.037 0.000 0.963 5 D HN 0.025 nan 8.370 nan 0.000 0.450 6 I N 1.203 121.838 120.570 0.109 0.000 2.145 6 I HA -0.268 3.902 4.170 0.000 0.000 0.244 6 I C 2.233 178.415 176.117 0.110 0.000 1.075 6 I CA 1.416 62.803 61.300 0.145 0.000 1.332 6 I CB -1.515 36.654 38.000 0.281 0.000 1.033 6 I HN 0.044 nan 8.210 nan 0.000 0.410 7 T N 0.370 114.997 114.554 0.122 0.000 2.821 7 T HA -0.178 4.172 4.350 0.000 0.000 0.267 7 T C 2.060 176.763 174.700 0.005 0.000 1.046 7 T CA 1.179 63.290 62.100 0.018 0.000 1.139 7 T CB -0.247 68.642 68.868 0.035 0.000 0.871 7 T HN 0.309 nan 8.240 nan 0.000 0.454 8 R N 1.043 121.559 120.500 0.026 0.000 2.081 8 R HA -0.068 4.272 4.340 0.000 0.000 0.235 8 R C 2.497 178.802 176.300 0.007 0.000 1.131 8 R CA 1.300 57.408 56.100 0.014 0.000 0.960 8 R CB -0.074 30.238 30.300 0.020 0.000 0.856 8 R HN 0.346 nan 8.270 nan 0.000 0.436 9 R N 0.241 120.749 120.500 0.015 0.000 2.066 9 R HA -0.091 4.249 4.340 0.000 0.000 0.232 9 R C 2.522 178.821 176.300 -0.002 0.000 1.131 9 R CA 1.411 57.517 56.100 0.010 0.000 0.955 9 R CB -0.504 29.807 30.300 0.019 0.000 0.851 9 R HN 0.243 nan 8.270 nan 0.000 0.432 10 L N 1.310 122.527 121.223 -0.011 0.000 2.043 10 L HA -0.244 4.096 4.340 0.000 0.000 0.212 10 L C 2.776 179.627 176.870 -0.033 0.000 1.075 10 L CA 1.538 56.359 54.840 -0.032 0.000 0.752 10 L CB -0.501 41.516 42.059 -0.070 0.000 0.891 10 L HN 0.214 nan 8.230 nan 0.000 0.432 11 K N 0.210 120.591 120.400 -0.031 0.000 2.020 11 K HA -0.254 4.066 4.320 0.000 0.000 0.212 11 K C 2.279 178.867 176.600 -0.018 0.000 1.050 11 K CA 2.183 58.454 56.287 -0.027 0.000 0.929 11 K CB -0.166 32.321 32.500 -0.021 0.000 0.714 11 K HN 0.400 nan 8.250 nan 0.000 0.443 12 S N -0.043 115.650 115.700 -0.012 0.000 2.461 12 S HA -0.043 4.427 4.470 0.000 0.000 0.228 12 S C 1.928 176.522 174.600 -0.009 0.000 1.005 12 S CA 0.711 58.906 58.200 -0.009 0.000 0.942 12 S CB -0.314 62.883 63.200 -0.004 0.000 0.776 12 S HN 0.377 nan 8.310 nan 0.000 0.514 13 I N 0.963 121.527 120.570 -0.010 0.000 2.584 13 I HA 0.066 4.236 4.170 0.000 0.000 0.255 13 I C 2.481 178.590 176.117 -0.013 0.000 1.145 13 I CA 0.657 61.951 61.300 -0.010 0.000 1.462 13 I CB -0.095 37.900 38.000 -0.008 0.000 1.102 13 I HN 0.164 nan 8.210 nan 0.000 0.433 14 K N 0.719 121.109 120.400 -0.018 0.000 2.148 14 K HA -0.101 4.219 4.320 0.000 0.000 0.204 14 K C 1.864 178.455 176.600 -0.015 0.000 1.050 14 K CA 1.067 57.343 56.287 -0.019 0.000 0.942 14 K CB -0.088 32.396 32.500 -0.027 0.000 0.724 14 K HN 0.235 nan 8.250 nan 0.000 0.446 15 N N 0.935 119.627 118.700 -0.014 0.000 2.135 15 N HA -0.067 4.673 4.740 0.000 0.000 0.186 15 N C 1.842 177.347 175.510 -0.009 0.000 1.027 15 N CA 1.006 54.049 53.050 -0.011 0.000 0.849 15 N CB -0.120 38.361 38.487 -0.010 0.000 1.002 15 N HN 0.086 nan 8.380 nan 0.000 0.425 16 I N 1.577 122.142 120.570 -0.008 0.000 2.118 16 I HA -0.319 3.851 4.170 0.000 0.000 0.241 16 I C 2.694 178.807 176.117 -0.007 0.000 1.070 16 I CA 1.290 62.586 61.300 -0.006 0.000 1.327 16 I CB -0.254 37.743 38.000 -0.006 0.000 1.034 16 I HN 0.208 nan 8.210 nan 0.000 0.405 17 Q N 1.228 121.023 119.800 -0.008 0.000 2.112 17 Q HA -0.269 4.071 4.340 0.000 0.000 0.206 17 Q C 2.140 178.136 176.000 -0.007 0.000 0.987 17 Q CA 1.888 57.686 55.803 -0.008 0.000 0.858 17 Q CB -0.045 28.687 28.738 -0.009 0.000 0.905 17 Q HN 0.512 nan 8.270 nan 0.000 0.420 18 K N -0.088 120.307 120.400 -0.008 0.000 2.001 18 K HA -0.088 4.232 4.320 0.000 0.000 0.208 18 K C 2.297 178.894 176.600 -0.005 0.000 1.048 18 K CA 1.460 57.742 56.287 -0.007 0.000 0.932 18 K CB -0.219 32.276 32.500 -0.008 0.000 0.715 18 K HN 0.249 nan 8.250 nan 0.000 0.437 19 I N 0.829 121.396 120.570 -0.005 0.000 2.361 19 I HA -0.236 3.934 4.170 0.000 0.000 0.251 19 I C 2.219 178.334 176.117 -0.003 0.000 1.133 19 I CA 1.118 62.416 61.300 -0.004 0.000 1.413 19 I CB -0.403 37.595 38.000 -0.003 0.000 1.073 19 I HN 0.152 nan 8.210 nan 0.000 0.424 20 T N 0.389 114.941 114.554 -0.004 0.000 2.904 20 T HA -0.139 4.211 4.350 0.000 0.000 0.267 20 T C 1.975 176.672 174.700 -0.005 0.000 1.059 20 T CA 1.017 63.115 62.100 -0.004 0.000 1.137 20 T CB -0.050 68.815 68.868 -0.005 0.000 0.879 20 T HN 0.297 nan 8.240 nan 0.000 0.467 21 K N 0.878 121.275 120.400 -0.005 0.000 2.103 21 K HA -0.051 4.269 4.320 0.000 0.000 0.204 21 K C 2.577 179.176 176.600 -0.002 0.000 1.052 21 K CA 1.318 57.603 56.287 -0.004 0.000 0.945 21 K CB -0.266 32.231 32.500 -0.004 0.000 0.722 21 K HN 0.244 nan 8.250 nan 0.000 0.443 22 S N 0.899 116.598 115.700 -0.001 0.000 2.348 22 S HA -0.152 4.318 4.470 0.000 0.000 0.221 22 S C 2.070 176.671 174.600 0.003 0.000 1.033 22 S CA 1.398 59.599 58.200 0.001 0.000 1.010 22 S CB -0.178 63.022 63.200 0.000 0.000 0.891 22 S HN 0.352 nan 8.310 nan 0.000 0.442 23 M N 1.048 120.648 119.600 0.001 0.000 2.202 23 M HA -0.128 4.352 4.480 0.000 0.000 0.262 23 M C 2.397 178.699 176.300 0.003 0.000 1.063 23 M CA 1.640 56.942 55.300 0.003 0.000 1.097 23 M CB -0.405 32.196 32.600 0.002 0.000 1.382 23 M HN 0.407 nan 8.290 nan 0.000 0.413 24 K N 0.922 121.322 120.400 -0.000 0.000 2.025 24 K HA -0.132 4.188 4.320 0.000 0.000 0.207 24 K C 1.874 178.478 176.600 0.007 0.000 1.049 24 K CA 1.397 57.682 56.287 -0.002 0.000 0.933 24 K CB -0.024 32.472 32.500 -0.007 0.000 0.714 24 K HN 0.288 nan 8.250 nan 0.000 0.438 25 M N 0.521 120.126 119.600 0.009 0.000 2.117 25 M HA -0.153 4.327 4.480 0.000 0.000 0.262 25 M C 2.218 178.531 176.300 0.021 0.000 1.065 25 M CA 1.142 56.451 55.300 0.015 0.000 1.114 25 M CB -0.152 32.454 32.600 0.011 0.000 1.361 25 M HN -0.006 nan 8.290 nan 0.000 0.408 26 V N 0.691 120.615 119.914 0.017 0.000 2.287 26 V HA -0.305 3.815 4.120 0.000 0.000 0.248 26 V C 2.679 178.790 176.094 0.029 0.000 1.053 26 V CA 2.190 64.501 62.300 0.019 0.000 1.027 26 V CB -1.185 30.646 31.823 0.013 0.000 0.646 26 V HN 0.533 nan 8.190 nan 0.000 0.447 27 A N 0.011 122.849 122.820 0.029 0.000 1.865 27 A HA -0.196 4.125 4.320 0.000 0.000 0.217 27 A C 2.425 180.061 177.584 0.085 0.000 1.191 27 A CA 2.368 54.430 52.037 0.042 0.000 0.623 27 A CB -1.031 17.979 19.000 0.017 0.000 0.826 27 A HN 0.641 nan 8.150 nan 0.000 0.444 28 A N -0.570 122.297 122.820 0.079 0.000 2.076 28 A HA 0.132 4.452 4.320 0.000 0.000 0.220 28 A C 2.371 180.039 177.584 0.140 0.000 1.160 28 A CA 2.154 54.275 52.037 0.140 0.000 0.653 28 A CB -0.774 18.279 19.000 0.088 0.000 0.801 28 A HN 1.044 nan 8.150 nan 0.000 0.455 29 A N -0.376 122.490 122.820 0.076 0.000 1.874 29 A HA -0.022 4.298 4.320 0.000 0.000 0.214 29 A C 2.088 179.690 177.584 0.030 0.000 1.189 29 A CA 1.445 53.506 52.037 0.040 0.000 0.615 29 A CB -0.342 18.672 19.000 0.023 0.000 0.830 29 A HN 0.471 nan 8.150 nan 0.000 0.443 30 K N -1.411 119.017 120.400 0.047 0.000 2.063 30 K HA -0.184 4.136 4.320 0.000 0.000 0.208 30 K C 1.968 178.599 176.600 0.051 0.000 1.048 30 K CA 1.778 58.088 56.287 0.038 0.000 0.928 30 K CB -0.406 32.120 32.500 0.043 0.000 0.713 30 K HN 0.611 nan 8.250 nan 0.000 0.442 31 Y N 1.497 121.786 120.300 -0.019 0.000 2.145 31 Y HA -0.246 4.304 4.550 0.000 0.000 0.286 31 Y C 2.153 178.041 175.900 -0.019 0.000 1.145 31 Y CA 1.292 59.379 58.100 -0.022 0.000 1.148 31 Y CB -0.695 37.752 38.460 -0.022 0.000 0.981 31 Y HN 0.036 nan 8.280 nan 0.000 0.507 32 A N 0.926 123.554 122.820 -0.321 0.000 1.892 32 A HA -0.276 4.044 4.320 0.000 0.000 0.218 32 A C 2.469 179.881 177.584 -0.287 0.000 1.188 32 A CA 2.229 54.038 52.037 -0.381 0.000 0.631 32 A CB -0.969 17.953 19.000 -0.132 0.000 0.822 32 A HN 0.587 nan 8.150 nan 0.000 0.447 33 R N -0.598 119.805 120.500 -0.163 0.000 2.075 33 R HA -0.055 4.285 4.340 0.000 0.000 0.232 33 R C 2.298 178.524 176.300 -0.123 0.000 1.126 33 R CA 1.422 57.456 56.100 -0.110 0.000 0.963 33 R CB -0.402 29.862 30.300 -0.060 0.000 0.858 33 R HN 0.444 nan 8.270 nan 0.000 0.435 34 A N 0.926 123.664 122.820 -0.136 0.000 1.898 34 A HA -0.153 4.167 4.320 0.000 0.000 0.216 34 A C 2.036 179.531 177.584 -0.148 0.000 1.181 34 A CA 1.322 53.295 52.037 -0.108 0.000 0.620 34 A CB -0.518 18.454 19.000 -0.047 0.000 0.819 34 A HN 0.374 nan 8.150 nan 0.000 0.442 35 E N 0.210 120.232 120.200 -0.297 0.000 2.118 35 E HA -0.196 4.154 4.350 0.000 0.000 0.195 35 E C 2.275 178.785 176.600 -0.150 0.000 0.992 35 E CA 1.197 57.434 56.400 -0.271 0.000 0.804 35 E CB -0.172 29.205 29.700 -0.539 0.000 0.741 35 E HN 0.654 nan 8.360 nan 0.000 0.458 36 R N 0.190 120.601 120.500 -0.148 0.000 2.055 36 R HA -0.046 4.294 4.340 0.000 0.000 0.228 36 R C 2.372 178.644 176.300 -0.046 0.000 1.143 36 R CA 1.212 57.262 56.100 -0.083 0.000 0.945 36 R CB -0.328 29.925 30.300 -0.078 0.000 0.841 36 R HN 0.189 nan 8.270 nan 0.000 0.429 37 E N 0.905 121.078 120.200 -0.045 0.000 2.331 37 E HA -0.203 4.147 4.350 0.000 0.000 0.199 37 E C 1.765 178.364 176.600 -0.001 0.000 1.008 37 E CA 0.668 57.059 56.400 -0.015 0.000 0.843 37 E CB -0.089 29.602 29.700 -0.016 0.000 0.761 37 E HN 0.114 nan 8.360 nan 0.000 0.507 38 L N 1.138 122.348 121.223 -0.022 0.000 2.291 38 L HA -0.097 4.243 4.340 0.000 0.000 0.214 38 L C 2.028 178.922 176.870 0.039 0.000 1.120 38 L CA 1.503 56.339 54.840 -0.007 0.000 0.799 38 L CB -0.182 41.859 42.059 -0.030 0.000 0.925 38 L HN -0.156 nan 8.230 nan 0.000 0.446 39 K N 0.634 121.051 120.400 0.029 0.000 1.978 39 K HA -0.111 4.209 4.320 0.000 0.000 0.214 39 K C -0.598 176.049 176.600 0.079 0.000 1.049 39 K CA 2.197 58.512 56.287 0.046 0.000 0.939 39 K CB -1.517 30.999 32.500 0.025 0.000 0.721 39 K HN 0.262 nan 8.250 nan 0.000 0.441 40 P HA -0.135 nan 4.420 nan 0.000 0.215 40 P C 1.048 178.456 177.300 0.180 0.000 1.157 40 P CA 2.042 65.206 63.100 0.108 0.000 0.863 40 P CB -0.275 31.472 31.700 0.078 0.000 0.787 41 A N 0.627 123.564 122.820 0.195 0.000 1.892 41 A HA -0.264 4.056 4.320 0.000 0.000 0.218 41 A C 2.416 180.228 177.584 0.381 0.000 1.188 41 A CA 2.012 54.239 52.037 0.317 0.000 0.631 41 A CB -1.288 17.820 19.000 0.180 0.000 0.822 41 A HN 0.073 nan 8.150 nan 0.000 0.447 42 R N -0.866 119.816 120.500 0.304 0.000 2.082 42 R HA -0.130 4.210 4.340 0.000 0.000 0.234 42 R C 2.108 178.501 176.300 0.155 0.000 1.136 42 R CA 1.698 57.998 56.100 0.333 0.000 0.935 42 R CB -0.980 29.468 30.300 0.247 0.000 0.842 42 R HN 0.390 nan 8.270 nan 0.000 0.430 43 V N 0.530 120.525 119.914 0.136 0.000 2.278 43 V HA -0.330 3.790 4.120 0.000 0.000 0.251 43 V C 2.067 178.213 176.094 0.086 0.000 1.062 43 V CA 2.159 64.511 62.300 0.087 0.000 1.038 43 V CB -0.708 31.170 31.823 0.092 0.000 0.646 43 V HN 0.354 nan 8.190 nan 0.000 0.447 44 Y N 1.570 121.895 120.300 0.042 0.000 2.114 44 Y HA -0.096 4.454 4.550 0.000 0.000 0.284 44 Y C 2.385 178.270 175.900 -0.025 0.000 1.143 44 Y CA 1.924 60.043 58.100 0.032 0.000 1.135 44 Y CB -0.855 37.653 38.460 0.081 0.000 0.980 44 Y HN 0.186 nan 8.280 nan 0.000 0.499 45 G N -0.662 108.197 108.800 0.098 0.000 2.422 45 G HA2 -0.216 3.744 3.960 0.000 0.000 0.218 45 G HA3 -0.216 3.744 3.960 0.000 0.000 0.218 45 G C 1.646 176.228 174.900 -0.530 0.000 1.146 45 G CA 1.247 46.186 45.100 -0.269 0.000 0.769 45 G HN 0.370 nan 8.290 nan 0.000 0.547 46 V N 1.497 121.155 119.914 -0.428 0.000 2.515 46 V HA -0.043 4.077 4.120 0.000 0.000 0.250 46 V C 3.079 179.053 176.094 -0.200 0.000 1.058 46 V CA 1.803 63.924 62.300 -0.298 0.000 1.064 46 V CB -0.820 30.912 31.823 -0.153 0.000 0.675 46 V HN 0.431 nan 8.190 nan 0.000 0.461 47 G N -0.633 108.052 108.800 -0.191 0.000 2.433 47 G HA2 -0.224 3.736 3.960 0.000 0.000 0.216 47 G HA3 -0.224 3.736 3.960 0.000 0.000 0.216 47 G C 1.218 175.999 174.900 -0.197 0.000 1.186 47 G CA 1.002 45.999 45.100 -0.172 0.000 0.779 47 G HN 0.519 nan 8.290 nan 0.000 0.543 68 I N 5.518 126.096 120.570 0.013 0.000 2.312 68 I HA 0.401 4.571 4.170 0.000 0.000 0.290 68 I C 0.245 176.370 176.117 0.013 0.000 1.008 68 I CA -0.305 61.003 61.300 0.013 0.000 1.226 68 I CB 1.371 39.377 38.000 0.011 0.000 1.371 68 I HN 0.418 nan 8.210 nan 0.000 0.468 69 I N 5.432 126.011 120.570 0.015 0.000 2.330 69 I HA 0.444 4.614 4.170 0.000 0.000 0.289 69 I C 0.683 176.808 176.117 0.013 0.000 1.001 69 I CA -0.363 60.946 61.300 0.015 0.000 1.193 69 I CB 1.797 39.808 38.000 0.017 0.000 1.345 69 I HN 0.629 nan 8.210 nan 0.000 0.461 70 G N 5.884 114.692 108.800 0.013 0.000 2.368 70 G HA2 0.606 4.566 3.960 0.000 0.000 0.320 70 G HA3 0.606 4.566 3.960 0.000 0.000 0.320 70 G C -0.837 174.071 174.900 0.013 0.000 1.158 70 G CA -0.318 44.789 45.100 0.013 0.000 0.912 70 G HN 0.341 nan 8.290 nan 0.000 0.456 71 V N 1.816 121.733 119.914 0.006 0.000 2.555 71 V HA 0.764 4.884 4.120 0.000 0.000 0.302 71 V C 0.435 176.533 176.094 0.007 0.000 1.038 71 V CA 0.241 62.542 62.300 0.003 0.000 0.887 71 V CB 1.248 33.061 31.823 -0.018 0.000 0.991 71 V HN 1.156 nan 8.190 nan 0.000 0.434 72 S N 3.013 118.733 115.700 0.034 0.000 4.703 72 S HA 0.646 5.116 4.470 0.000 0.000 0.171 72 S C 0.109 174.762 174.600 0.089 0.000 1.296 72 S CA 0.459 58.694 58.200 0.059 0.000 1.062 72 S CB 1.113 64.423 63.200 0.183 0.000 2.076 72 S HN 1.705 nan 8.310 nan 0.000 0.699 73 S N 0.097 115.913 115.700 0.192 0.000 2.680 73 S HA 0.538 5.008 4.470 0.000 0.000 0.276 73 S C -1.344 173.304 174.600 0.080 0.000 1.189 73 S CA 0.045 58.328 58.200 0.138 0.000 0.909 73 S CB 0.351 63.639 63.200 0.148 0.000 1.227 73 S HN 0.394 nan 8.310 nan 0.000 0.501 74 D N 0.072 120.493 120.400 0.036 0.000 2.380 74 D HA 0.237 4.877 4.640 0.000 0.000 0.212 74 D C 0.588 176.856 176.300 -0.053 0.000 1.021 74 D CA 0.260 54.239 54.000 -0.034 0.000 0.884 74 D CB 0.056 40.845 40.800 -0.018 0.000 1.001 74 D HN 0.421 nan 8.370 nan 0.000 0.506 75 R N 0.814 121.328 120.500 0.023 0.000 2.297 75 R HA 0.505 4.845 4.340 0.000 0.000 0.308 75 R C 0.564 176.932 176.300 0.113 0.000 1.029 75 R CA -0.289 55.833 56.100 0.036 0.000 0.929 75 R CB 1.103 31.432 30.300 0.048 0.000 1.046 75 R HN -0.001 nan 8.270 nan 0.000 0.461 76 G N 1.843 110.679 108.800 0.060 0.000 2.574 76 G HA2 0.300 4.260 3.960 0.000 0.000 0.248 76 G HA3 0.300 4.260 3.960 0.000 0.000 0.248 76 G C -0.121 174.841 174.900 0.103 0.000 1.422 76 G CA -0.691 44.487 45.100 0.129 0.000 1.051 76 G HN 0.725 nan 8.290 nan 0.000 0.560 77 L N -1.755 119.511 121.223 0.073 0.000 3.608 77 L HA -0.194 4.146 4.340 0.000 0.000 0.422 77 L C 0.461 177.346 176.870 0.024 0.000 1.260 77 L CA 0.172 55.034 54.840 0.036 0.000 0.889 77 L CB -2.167 39.905 42.059 0.022 0.000 1.821 77 L HN 0.718 nan 8.230 nan 0.000 0.884 78 C N -2.878 116.437 119.300 0.025 0.000 3.025 78 C HA 0.703 5.163 4.460 0.000 0.000 0.240 78 C C 1.631 176.591 174.990 -0.051 0.000 2.061 78 C CA -0.329 58.674 59.018 -0.026 0.000 1.571 78 C CB -0.354 27.356 27.740 -0.050 0.000 3.075 78 C HN 1.245 nan 8.230 nan 0.000 0.479 79 G N 1.993 110.778 108.800 -0.025 0.000 2.596 79 G HA2 0.051 4.011 3.960 0.000 0.000 0.304 79 G HA3 0.051 4.011 3.960 0.000 0.000 0.304 79 G C 0.743 175.629 174.900 -0.023 0.000 1.189 79 G CA 0.657 45.740 45.100 -0.029 0.000 0.986 79 G HN 2.009 nan 8.290 nan 0.000 0.548 80 A N -0.878 121.915 122.820 -0.046 0.000 2.713 80 A HA 0.672 4.992 4.320 0.000 0.000 0.296 80 A C 1.797 179.328 177.584 -0.088 0.000 1.255 80 A CA 0.800 52.814 52.037 -0.039 0.000 0.955 80 A CB -0.026 18.957 19.000 -0.028 0.000 1.149 80 A HN 0.693 nan 8.150 nan 0.000 0.538 81 I N 0.200 120.659 120.570 -0.184 0.000 2.118 81 I HA -0.264 3.906 4.170 0.000 0.000 0.241 81 I C 2.256 178.199 176.117 -0.289 0.000 1.070 81 I CA 2.113 63.233 61.300 -0.300 0.000 1.327 81 I CB -0.627 37.091 38.000 -0.470 0.000 1.034 81 I HN 0.600 nan 8.210 nan 0.000 0.405 82 H N -1.047 118.012 119.070 -0.019 0.000 2.307 82 H HA -0.080 4.476 4.556 0.000 0.000 0.303 82 H C 2.453 177.773 175.328 -0.014 0.000 1.073 82 H CA 1.587 57.626 56.048 -0.017 0.000 1.338 82 H CB -0.636 29.117 29.762 -0.015 0.000 1.389 82 H HN 0.358 nan 8.280 nan 0.000 0.503 83 S N 0.411 116.172 115.700 0.102 0.000 2.387 83 S HA -0.245 4.225 4.470 0.000 0.000 0.230 83 S C 2.150 176.763 174.600 0.022 0.000 1.035 83 S CA 1.588 59.820 58.200 0.052 0.000 1.014 83 S CB -0.598 62.624 63.200 0.036 0.000 0.836 83 S HN 0.323 nan 8.310 nan 0.000 0.466 84 S N 1.744 117.444 115.700 0.001 0.000 2.351 84 S HA -0.109 4.361 4.470 0.000 0.000 0.220 84 S C 2.207 176.805 174.600 -0.004 0.000 1.035 84 S CA 1.674 59.867 58.200 -0.011 0.000 1.031 84 S CB -1.011 62.170 63.200 -0.031 0.000 0.928 84 S HN 0.818 nan 8.310 nan 0.000 0.433 85 V N 1.126 121.037 119.914 -0.004 0.000 2.332 85 V HA -0.132 3.988 4.120 0.000 0.000 0.248 85 V C 2.377 178.479 176.094 0.013 0.000 1.055 85 V CA 1.634 63.936 62.300 0.002 0.000 1.038 85 V CB -1.660 30.165 31.823 0.003 0.000 0.651 85 V HN 0.430 nan 8.190 nan 0.000 0.450 86 A N 1.092 123.927 122.820 0.025 0.000 1.865 86 A HA -0.164 4.156 4.320 0.000 0.000 0.217 86 A C 1.783 179.376 177.584 0.014 0.000 1.191 86 A CA 1.976 54.027 52.037 0.023 0.000 0.623 86 A CB -0.571 18.448 19.000 0.032 0.000 0.826 86 A HN 0.733 nan 8.150 nan 0.000 0.444 203 N N -0.046 118.710 118.700 0.095 0.000 2.171 203 N HA -0.105 4.635 4.740 0.000 0.000 0.184 203 N C 1.363 176.949 175.510 0.127 0.000 1.021 203 N CA 1.566 54.669 53.050 0.089 0.000 0.854 203 N CB -0.419 38.102 38.487 0.057 0.000 0.994 203 N HN 0.201 nan 8.380 nan 0.000 0.426 204 Y N 2.179 122.505 120.300 0.044 0.000 2.128 204 Y HA -0.228 4.322 4.550 0.000 0.000 0.284 204 Y C 2.734 178.690 175.900 0.093 0.000 1.154 204 Y CA 1.898 60.036 58.100 0.064 0.000 1.149 204 Y CB -0.163 38.316 38.460 0.031 0.000 0.976 204 Y HN 0.069 nan 8.280 nan 0.000 0.505 205 Q N 0.767 120.708 119.800 0.236 0.000 2.050 205 Q HA -0.240 4.100 4.340 0.000 0.000 0.202 205 Q C 1.988 178.024 176.000 0.060 0.000 0.980 205 Q CA 2.173 58.062 55.803 0.142 0.000 0.840 205 Q CB -0.305 28.514 28.738 0.135 0.000 0.898 205 Q HN 0.677 nan 8.270 nan 0.000 0.424 206 E N -0.574 119.671 120.200 0.075 0.000 2.070 206 E HA -0.238 4.112 4.350 0.000 0.000 0.197 206 E C 1.927 178.560 176.600 0.055 0.000 1.004 206 E CA 1.632 58.070 56.400 0.063 0.000 0.805 206 E CB -0.336 29.411 29.700 0.078 0.000 0.744 206 E HN 0.372 nan 8.360 nan 0.000 0.451 207 Y N 1.425 121.679 120.300 -0.078 0.000 2.114 207 Y HA -0.250 4.300 4.550 0.000 0.000 0.284 207 Y C 2.707 178.528 175.900 -0.132 0.000 1.143 207 Y CA 1.796 59.830 58.100 -0.111 0.000 1.135 207 Y CB -0.489 37.871 38.460 -0.167 0.000 0.980 207 Y HN 0.043 nan 8.280 nan 0.000 0.499 208 S N -0.521 115.068 115.700 -0.186 0.000 2.469 208 S HA -0.156 4.314 4.470 0.000 0.000 0.238 208 S C 1.915 176.435 174.600 -0.135 0.000 0.998 208 S CA 1.127 59.190 58.200 -0.228 0.000 0.957 208 S CB -0.801 62.263 63.200 -0.226 0.000 0.764 208 S HN 0.427 nan 8.310 nan 0.000 0.514 209 L N 1.677 122.848 121.223 -0.087 0.000 2.109 209 L HA 0.357 4.697 4.340 0.000 0.000 0.207 209 L C 2.573 179.415 176.870 -0.046 0.000 1.086 209 L CA 1.575 56.393 54.840 -0.038 0.000 0.760 209 L CB -1.212 40.843 42.059 -0.007 0.000 0.910 209 L HN 0.322 nan 8.230 nan 0.000 0.437 210 A N -0.523 122.234 122.820 -0.105 0.000 1.968 210 A HA -0.138 4.182 4.320 0.000 0.000 0.217 210 A C 2.005 179.554 177.584 -0.057 0.000 1.169 210 A CA 1.465 53.447 52.037 -0.092 0.000 0.638 210 A CB -0.684 18.223 19.000 -0.156 0.000 0.812 210 A HN 0.554 nan 8.150 nan 0.000 0.446 211 N N -0.122 118.487 118.700 -0.152 0.000 2.142 211 N HA -0.111 4.629 4.740 0.000 0.000 0.186 211 N C 1.525 177.128 175.510 0.155 0.000 1.023 211 N CA 1.452 54.507 53.050 0.008 0.000 0.852 211 N CB -0.426 37.950 38.487 -0.186 0.000 0.998 211 N HN 0.537 nan 8.380 nan 0.000 0.424 212 I N 0.212 120.822 120.570 0.067 0.000 2.315 212 I HA -0.115 4.055 4.170 0.000 0.000 0.248 212 I C 1.904 178.118 176.117 0.162 0.000 1.117 212 I CA 0.591 61.964 61.300 0.122 0.000 1.404 212 I CB -0.057 37.979 38.000 0.061 0.000 1.071 212 I HN 0.028 nan 8.210 nan 0.000 0.419 213 I N -0.448 120.190 120.570 0.114 0.000 2.252 213 I HA -0.290 3.880 4.170 0.000 0.000 0.245 213 I C 2.319 178.508 176.117 0.120 0.000 1.102 213 I CA 1.671 63.028 61.300 0.094 0.000 1.385 213 I CB -0.643 37.396 38.000 0.064 0.000 1.064 213 I HN 0.407 nan 8.210 nan 0.000 0.414 214 Y N 0.185 120.515 120.300 0.051 0.000 2.145 214 Y HA -0.346 4.205 4.550 0.000 0.000 0.286 214 Y C 2.448 178.409 175.900 0.101 0.000 1.145 214 Y CA 2.351 60.483 58.100 0.053 0.000 1.148 214 Y CB -1.020 37.466 38.460 0.042 0.000 0.981 214 Y HN 0.390 nan 8.280 nan 0.000 0.507 215 Y N 1.203 121.514 120.300 0.018 0.000 2.053 215 Y HA -0.320 4.230 4.550 0.000 0.000 0.277 215 Y C 2.970 178.798 175.900 -0.120 0.000 1.159 215 Y CA 2.366 60.431 58.100 -0.058 0.000 1.125 215 Y CB -1.247 37.256 38.460 0.073 0.000 0.969 215 Y HN 0.327 nan 8.280 nan 0.000 0.492 216 S N -0.203 115.416 115.700 -0.134 0.000 2.370 216 S HA -0.226 4.244 4.470 0.000 0.000 0.226 216 S C 2.028 176.489 174.600 -0.231 0.000 1.033 216 S CA 1.575 59.640 58.200 -0.225 0.000 1.011 216 S CB -1.091 62.073 63.200 -0.060 0.000 0.852 216 S HN 0.375 nan 8.310 nan 0.000 0.457 217 L N 1.595 122.703 121.223 -0.191 0.000 2.046 217 L HA 0.090 4.430 4.340 0.000 0.000 0.208 217 L C 2.646 179.366 176.870 -0.250 0.000 1.077 217 L CA 1.732 56.462 54.840 -0.183 0.000 0.747 217 L CB -0.739 41.230 42.059 -0.149 0.000 0.896 217 L HN 0.249 nan 8.230 nan 0.000 0.432 218 K N -0.733 119.433 120.400 -0.389 0.000 2.217 218 K HA -0.084 4.236 4.320 0.000 0.000 0.202 218 K C 1.930 178.370 176.600 -0.265 0.000 1.051 218 K CA 0.623 56.692 56.287 -0.363 0.000 0.952 218 K CB 0.118 32.312 32.500 -0.510 0.000 0.736 218 K HN 0.367 nan 8.250 nan 0.000 0.453 219 E N 0.300 120.304 120.200 -0.326 0.000 2.076 219 E HA -0.094 4.256 4.350 0.000 0.000 0.190 219 E C 1.988 178.483 176.600 -0.175 0.000 0.979 219 E CA 0.564 56.798 56.400 -0.278 0.000 0.807 219 E CB -0.127 29.324 29.700 -0.415 0.000 0.761 219 E HN 0.102 nan 8.360 nan 0.000 0.454 220 S N 0.731 116.328 115.700 -0.173 0.000 2.359 220 S HA -0.191 4.279 4.470 0.000 0.000 0.222 220 S C 2.288 176.835 174.600 -0.088 0.000 1.038 220 S CA 2.769 60.897 58.200 -0.120 0.000 1.051 220 S CB -0.542 62.594 63.200 -0.107 0.000 0.944 220 S HN 0.465 nan 8.310 nan 0.000 0.433 221 T N -1.478 113.028 114.554 -0.080 0.000 2.881 221 T HA -0.070 4.280 4.350 0.000 0.000 0.270 221 T C 1.826 176.520 174.700 -0.009 0.000 1.068 221 T CA 1.941 64.015 62.100 -0.043 0.000 1.131 221 T CB -1.231 67.612 68.868 -0.041 0.000 0.871 221 T HN 0.433 nan 8.240 nan 0.000 0.479 222 T N 1.779 116.326 114.554 -0.012 0.000 2.777 222 T HA -0.024 4.326 4.350 0.000 0.000 0.266 222 T C 2.405 177.152 174.700 0.078 0.000 1.040 222 T CA 1.425 63.568 62.100 0.072 0.000 1.141 222 T CB -0.516 68.376 68.868 0.040 0.000 0.868 222 T HN 0.461 nan 8.240 nan 0.000 0.444 223 S N 0.842 116.536 115.700 -0.010 0.000 2.368 223 S HA -0.097 4.373 4.470 0.000 0.000 0.224 223 S C 2.068 176.626 174.600 -0.070 0.000 1.029 223 S CA 0.953 59.124 58.200 -0.048 0.000 0.988 223 S CB -0.237 62.918 63.200 -0.075 0.000 0.838 223 S HN 0.556 nan 8.310 nan 0.000 0.462 224 E N 0.707 120.867 120.200 -0.066 0.000 2.051 224 E HA -0.172 4.178 4.350 0.000 0.000 0.192 224 E C 1.910 178.482 176.600 -0.047 0.000 0.991 224 E CA 0.910 57.264 56.400 -0.077 0.000 0.799 224 E CB -0.003 29.657 29.700 -0.067 0.000 0.748 224 E HN 0.331 nan 8.360 nan 0.000 0.449 225 Q N -0.010 119.791 119.800 0.000 0.000 2.230 225 Q HA -0.076 4.264 4.340 0.000 0.000 0.202 225 Q C 2.271 178.246 176.000 -0.042 0.000 0.963 225 Q CA 1.400 57.222 55.803 0.031 0.000 0.866 225 Q CB 0.092 28.900 28.738 0.117 0.000 0.931 225 Q HN 0.314 nan 8.270 nan 0.000 0.452 226 S N -0.509 115.100 115.700 -0.151 0.000 2.446 226 S HA 0.152 4.622 4.470 0.000 0.000 0.225 226 S C 1.955 176.398 174.600 -0.262 0.000 1.016 226 S CA 0.538 58.469 58.200 -0.448 0.000 0.943 226 S CB 0.112 62.893 63.200 -0.699 0.000 0.786 226 S HN 0.281 nan 8.310 nan 0.000 0.508 227 A N 2.106 124.830 122.820 -0.160 0.000 1.975 227 A HA 0.249 4.569 4.320 0.000 0.000 0.215 227 A C 2.228 179.758 177.584 -0.090 0.000 1.170 227 A CA 0.882 52.846 52.037 -0.121 0.000 0.656 227 A CB -0.518 18.416 19.000 -0.109 0.000 0.821 227 A HN 0.524 nan 8.150 nan 0.000 0.449 228 R N -0.622 119.834 120.500 -0.074 0.000 2.092 228 R HA -0.020 4.320 4.340 0.000 0.000 0.231 228 R C 2.142 178.414 176.300 -0.047 0.000 1.119 228 R CA 1.641 57.714 56.100 -0.044 0.000 0.970 228 R CB -0.355 29.933 30.300 -0.020 0.000 0.864 228 R HN 0.529 nan 8.270 nan 0.000 0.440 229 M N 0.005 119.564 119.600 -0.067 0.000 2.067 229 M HA -0.175 4.305 4.480 0.000 0.000 0.260 229 M C 1.575 177.833 176.300 -0.070 0.000 1.069 229 M CA 2.221 57.482 55.300 -0.066 0.000 1.117 229 M CB -0.147 32.392 32.600 -0.101 0.000 1.334 229 M HN 0.217 nan 8.290 nan 0.000 0.407 230 T N 0.942 115.438 114.554 -0.097 0.000 2.674 230 T HA -0.085 4.265 4.350 0.000 0.000 0.265 230 T C 1.762 176.429 174.700 -0.055 0.000 1.039 230 T CA 1.660 63.711 62.100 -0.081 0.000 1.150 230 T CB -0.507 68.302 68.868 -0.097 0.000 0.864 230 T HN 0.604 nan 8.240 nan 0.000 0.427 231 A N 1.616 124.405 122.820 -0.051 0.000 1.940 231 A HA -0.087 4.233 4.320 0.000 0.000 0.219 231 A C 2.197 179.766 177.584 -0.025 0.000 1.176 231 A CA 1.441 53.457 52.037 -0.034 0.000 0.631 231 A CB -0.501 18.481 19.000 -0.030 0.000 0.814 231 A HN 0.335 nan 8.150 nan 0.000 0.446 232 M N -0.729 118.856 119.600 -0.025 0.000 2.419 232 M HA -0.008 4.472 4.480 0.000 0.000 0.264 232 M C 1.477 177.767 176.300 -0.017 0.000 1.082 232 M CA 1.193 56.483 55.300 -0.017 0.000 1.119 232 M CB -1.312 31.280 32.600 -0.013 0.000 1.398 232 M HN 0.522 nan 8.290 nan 0.000 0.453 233 D N 0.791 121.177 120.400 -0.023 0.000 2.084 233 D HA -0.112 4.528 4.640 0.000 0.000 0.196 233 D C 1.544 177.833 176.300 -0.018 0.000 0.985 233 D CA 1.565 55.553 54.000 -0.021 0.000 0.826 233 D CB 0.041 40.825 40.800 -0.027 0.000 0.978 233 D HN 0.447 nan 8.370 nan 0.000 0.456 234 N N 0.116 118.804 118.700 -0.020 0.000 2.007 234 N HA -0.221 4.519 4.740 0.000 0.000 0.197 234 N C 1.959 177.461 175.510 -0.013 0.000 1.050 234 N CA 1.230 54.270 53.050 -0.017 0.000 0.856 234 N CB -0.297 38.178 38.487 -0.019 0.000 1.050 234 N HN 0.180 nan 8.380 nan 0.000 0.423 235 A N 1.329 124.141 122.820 -0.013 0.000 1.915 235 A HA -0.295 4.025 4.320 0.000 0.000 0.220 235 A C 2.397 179.976 177.584 -0.008 0.000 1.198 235 A CA 2.638 54.669 52.037 -0.009 0.000 0.647 235 A CB -1.203 17.792 19.000 -0.008 0.000 0.825 235 A HN 0.509 nan 8.150 nan 0.000 0.456 236 S N -0.210 115.485 115.700 -0.009 0.000 2.382 236 S HA -0.186 4.284 4.470 0.000 0.000 0.228 236 S C 1.834 176.429 174.600 -0.008 0.000 1.027 236 S CA 1.510 59.705 58.200 -0.008 0.000 0.991 236 S CB -0.398 62.797 63.200 -0.008 0.000 0.823 236 S HN 0.652 nan 8.310 nan 0.000 0.469 237 K N 1.216 121.611 120.400 -0.009 0.000 2.103 237 K HA 0.061 4.381 4.320 0.000 0.000 0.204 237 K C 1.908 178.504 176.600 -0.006 0.000 1.052 237 K CA 1.096 57.379 56.287 -0.008 0.000 0.945 237 K CB -0.313 32.182 32.500 -0.009 0.000 0.722 237 K HN 0.306 nan 8.250 nan 0.000 0.443 238 N N 1.435 120.131 118.700 -0.007 0.000 2.084 238 N HA -0.130 4.610 4.740 0.000 0.000 0.190 238 N C 1.795 177.302 175.510 -0.004 0.000 1.030 238 N CA 1.401 54.448 53.050 -0.005 0.000 0.849 238 N CB -0.509 37.975 38.487 -0.005 0.000 1.012 238 N HN 0.157 nan 8.380 nan 0.000 0.423 239 A N 0.832 123.649 122.820 -0.005 0.000 1.869 239 A HA -0.206 4.114 4.320 0.000 0.000 0.218 239 A C 2.492 180.072 177.584 -0.006 0.000 1.203 239 A CA 2.417 54.450 52.037 -0.005 0.000 0.638 239 A CB -1.148 17.848 19.000 -0.007 0.000 0.831 239 A HN 0.315 nan 8.150 nan 0.000 0.450 240 S N -0.743 114.953 115.700 -0.006 0.000 2.374 240 S HA -0.240 4.230 4.470 0.000 0.000 0.227 240 S C 1.985 176.582 174.600 -0.005 0.000 1.037 240 S CA 1.642 59.838 58.200 -0.007 0.000 1.024 240 S CB -0.387 62.809 63.200 -0.007 0.000 0.861 240 S HN 0.754 nan 8.310 nan 0.000 0.456 241 E N 0.918 121.116 120.200 -0.003 0.000 2.051 241 E HA -0.208 4.142 4.350 0.000 0.000 0.192 241 E C 2.125 178.725 176.600 0.001 0.000 0.991 241 E CA 1.217 57.617 56.400 -0.001 0.000 0.799 241 E CB -0.242 29.457 29.700 -0.001 0.000 0.748 241 E HN 0.557 nan 8.360 nan 0.000 0.449 242 M N 0.604 120.205 119.600 0.001 0.000 2.108 242 M HA -0.184 4.297 4.480 0.000 0.000 0.261 242 M C 1.878 178.180 176.300 0.003 0.000 1.066 242 M CA 1.457 56.759 55.300 0.003 0.000 1.107 242 M CB -0.067 32.534 32.600 0.002 0.000 1.356 242 M HN 0.181 nan 8.290 nan 0.000 0.406 243 I N 0.837 121.406 120.570 -0.002 0.000 2.163 243 I HA -0.314 3.856 4.170 0.000 0.000 0.243 243 I C 1.915 178.030 176.117 -0.003 0.000 1.085 243 I CA 1.684 62.980 61.300 -0.007 0.000 1.347 243 I CB -1.755 36.236 38.000 -0.014 0.000 1.044 243 I HN 0.352 nan 8.210 nan 0.000 0.408 244 D N 0.674 121.073 120.400 -0.000 0.000 2.144 244 D HA -0.206 4.434 4.640 0.000 0.000 0.199 244 D C 2.176 178.484 176.300 0.014 0.000 0.984 244 D CA 1.223 55.226 54.000 0.004 0.000 0.834 244 D CB -0.049 40.753 40.800 0.003 0.000 0.955 244 D HN 0.390 nan 8.370 nan 0.000 0.465 245 K N 0.579 120.988 120.400 0.015 0.000 2.007 245 K HA -0.031 4.289 4.320 0.000 0.000 0.206 245 K C 2.330 178.951 176.600 0.036 0.000 1.047 245 K CA 0.485 56.785 56.287 0.022 0.000 0.937 245 K CB -0.174 32.337 32.500 0.017 0.000 0.718 245 K HN 0.027 nan 8.250 nan 0.000 0.438 246 L N 0.969 122.213 121.223 0.035 0.000 2.042 246 L HA -0.202 4.138 4.340 0.000 0.000 0.210 246 L C 2.411 179.335 176.870 0.090 0.000 1.076 246 L CA 1.713 56.587 54.840 0.056 0.000 0.749 246 L CB -0.646 41.436 42.059 0.039 0.000 0.893 246 L HN 0.366 nan 8.230 nan 0.000 0.432 247 T N 0.188 114.774 114.554 0.053 0.000 2.708 247 T HA -0.182 4.168 4.350 0.000 0.000 0.266 247 T C 1.928 176.702 174.700 0.124 0.000 1.037 247 T CA 1.282 63.417 62.100 0.059 0.000 1.146 247 T CB -0.260 68.611 68.868 0.004 0.000 0.865 247 T HN 0.215 nan 8.240 nan 0.000 0.435 248 L N 0.632 121.904 121.223 0.081 0.000 2.141 248 L HA -0.087 4.253 4.340 0.000 0.000 0.209 248 L C 2.876 179.795 176.870 0.082 0.000 1.094 248 L CA 1.081 55.965 54.840 0.074 0.000 0.763 248 L CB -1.022 41.063 42.059 0.043 0.000 0.908 248 L HN 0.287 nan 8.230 nan 0.000 0.437 249 T N -0.294 114.311 114.554 0.086 0.000 2.821 249 T HA -0.190 4.160 4.350 0.000 0.000 0.267 249 T C 1.595 176.347 174.700 0.086 0.000 1.046 249 T CA 1.183 63.324 62.100 0.069 0.000 1.139 249 T CB -0.297 68.608 68.868 0.061 0.000 0.871 249 T HN 0.226 nan 8.240 nan 0.000 0.454 250 F N 2.914 122.863 119.950 -0.001 0.000 2.102 250 F HA -0.148 4.379 4.527 -0.000 0.000 0.298 250 F C 2.113 177.912 175.800 -0.001 0.000 1.105 250 F CA 1.221 59.220 58.000 -0.001 0.000 1.239 250 F CB -0.297 38.702 39.000 -0.001 0.000 0.991 250 F HN 0.065 nan 8.300 nan 0.000 0.474 251 N N 0.495 119.312 118.700 0.195 0.000 2.142 251 N HA -0.130 4.610 4.740 0.000 0.000 0.186 251 N C 1.990 177.483 175.510 -0.027 0.000 1.023 251 N CA 1.215 54.318 53.050 0.088 0.000 0.852 251 N CB -0.487 38.078 38.487 0.131 0.000 0.998 251 N HN 0.359 nan 8.380 nan 0.000 0.424 252 R N 0.313 120.804 120.500 -0.015 0.000 2.083 252 R HA -0.060 4.280 4.340 0.000 0.000 0.237 252 R C 2.119 178.372 176.300 -0.078 0.000 1.137 252 R CA 1.745 57.825 56.100 -0.033 0.000 0.951 252 R CB -0.501 29.790 30.300 -0.015 0.000 0.851 252 R HN 0.224 nan 8.270 nan 0.000 0.434 253 T N 0.323 114.803 114.554 -0.123 0.000 2.746 253 T HA -0.164 4.186 4.350 0.000 0.000 0.267 253 T C 1.752 176.321 174.700 -0.218 0.000 1.039 253 T CA 1.205 63.205 62.100 -0.166 0.000 1.142 253 T CB -0.189 68.559 68.868 -0.200 0.000 0.866 253 T HN 0.290 nan 8.240 nan 0.000 0.444 254 R N 0.862 121.164 120.500 -0.330 0.000 2.091 254 R HA -0.128 4.212 4.340 0.000 0.000 0.238 254 R C 2.450 178.666 176.300 -0.141 0.000 1.136 254 R CA 1.569 57.491 56.100 -0.296 0.000 0.959 254 R CB -0.153 29.946 30.300 -0.334 0.000 0.856 254 R HN 0.511 nan 8.270 nan 0.000 0.437 255 Q N -0.648 119.094 119.800 -0.098 0.000 2.119 255 Q HA -0.077 4.263 4.340 0.000 0.000 0.201 255 Q C 2.099 178.068 176.000 -0.052 0.000 0.972 255 Q CA 1.422 57.192 55.803 -0.055 0.000 0.847 255 Q CB -0.016 28.702 28.738 -0.033 0.000 0.903 255 Q HN 0.420 nan 8.270 nan 0.000 0.433 256 A N 0.362 123.146 122.820 -0.061 0.000 1.930 256 A HA -0.103 4.218 4.320 0.000 0.000 0.217 256 A C 2.323 179.877 177.584 -0.051 0.000 1.175 256 A CA 0.994 53.002 52.037 -0.049 0.000 0.627 256 A CB -0.569 18.403 19.000 -0.048 0.000 0.815 256 A HN 0.187 nan 8.150 nan 0.000 0.443 257 V N 0.447 120.320 119.914 -0.068 0.000 2.287 257 V HA -0.301 3.819 4.120 0.000 0.000 0.248 257 V C 2.435 178.502 176.094 -0.044 0.000 1.053 257 V CA 2.170 64.434 62.300 -0.059 0.000 1.027 257 V CB -0.724 31.053 31.823 -0.077 0.000 0.646 257 V HN 0.581 nan 8.190 nan 0.000 0.447 258 I N -0.135 120.408 120.570 -0.044 0.000 2.099 258 I HA -0.270 3.900 4.170 0.000 0.000 0.239 258 I C 2.596 178.699 176.117 -0.024 0.000 1.066 258 I CA 2.094 63.376 61.300 -0.030 0.000 1.324 258 I CB -0.903 37.081 38.000 -0.026 0.000 1.037 258 I HN 0.312 nan 8.210 nan 0.000 0.401 259 T N 0.673 115.212 114.554 -0.024 0.000 2.665 259 T HA -0.295 4.055 4.350 0.000 0.000 0.268 259 T C 1.910 176.599 174.700 -0.018 0.000 1.035 259 T CA 1.974 64.063 62.100 -0.019 0.000 1.151 259 T CB -0.308 68.548 68.868 -0.019 0.000 0.862 259 T HN 0.328 nan 8.240 nan 0.000 0.438 260 K N 0.905 121.291 120.400 -0.023 0.000 2.026 260 K HA -0.156 4.165 4.320 0.000 0.000 0.208 260 K C 2.394 178.983 176.600 -0.018 0.000 1.048 260 K CA 1.614 57.889 56.287 -0.020 0.000 0.929 260 K CB -0.144 32.342 32.500 -0.024 0.000 0.713 260 K HN 0.353 nan 8.250 nan 0.000 0.439 261 E N 0.200 120.389 120.200 -0.019 0.000 2.153 261 E HA -0.185 4.165 4.350 0.000 0.000 0.194 261 E C 1.961 178.553 176.600 -0.012 0.000 0.988 261 E CA 0.727 57.118 56.400 -0.016 0.000 0.811 261 E CB 0.079 29.769 29.700 -0.017 0.000 0.746 261 E HN 0.226 nan 8.360 nan 0.000 0.466 262 L N 1.199 122.415 121.223 -0.012 0.000 2.072 262 L HA -0.116 4.224 4.340 0.000 0.000 0.205 262 L C 2.117 178.982 176.870 -0.009 0.000 1.079 262 L CA 1.122 55.957 54.840 -0.010 0.000 0.752 262 L CB -0.563 41.491 42.059 -0.009 0.000 0.906 262 L HN 0.171 nan 8.230 nan 0.000 0.436 263 I N -0.370 120.194 120.570 -0.010 0.000 2.264 263 I HA -0.283 3.887 4.170 0.000 0.000 0.248 263 I C 2.444 178.556 176.117 -0.008 0.000 1.111 263 I CA 1.152 62.447 61.300 -0.008 0.000 1.382 263 I CB -1.071 36.924 38.000 -0.009 0.000 1.060 263 I HN 0.447 nan 8.210 nan 0.000 0.418 264 E N 0.999 121.194 120.200 -0.008 0.000 2.077 264 E HA -0.194 4.156 4.350 0.000 0.000 0.193 264 E C 2.392 178.988 176.600 -0.006 0.000 0.989 264 E CA 1.042 57.438 56.400 -0.008 0.000 0.800 264 E CB 0.046 29.741 29.700 -0.009 0.000 0.746 264 E HN 0.430 nan 8.360 nan 0.000 0.452 265 I N 0.823 121.389 120.570 -0.006 0.000 2.202 265 I HA -0.269 3.901 4.170 0.000 0.000 0.242 265 I C 2.158 178.272 176.117 -0.005 0.000 1.091 265 I CA 0.509 61.806 61.300 -0.005 0.000 1.368 265 I CB -0.151 37.846 38.000 -0.005 0.000 1.058 265 I HN 0.205 nan 8.210 nan 0.000 0.410 266 I N 0.324 120.892 120.570 -0.005 0.000 2.179 266 I HA -0.259 3.911 4.170 0.000 0.000 0.242 266 I C 2.699 178.813 176.117 -0.004 0.000 1.088 266 I CA 1.487 62.785 61.300 -0.004 0.000 1.357 266 I CB -1.281 36.716 38.000 -0.005 0.000 1.051 266 I HN 0.164 nan 8.210 nan 0.000 0.409 267 S N 0.907 116.604 115.700 -0.005 0.000 2.359 267 S HA -0.154 4.316 4.470 0.000 0.000 0.224 267 S C 2.137 176.735 174.600 -0.004 0.000 1.035 267 S CA 1.549 59.746 58.200 -0.004 0.000 1.018 267 S CB -0.771 62.426 63.200 -0.005 0.000 0.876 267 S HN 0.624 nan 8.310 nan 0.000 0.448 268 G N 1.062 109.860 108.800 -0.004 0.000 2.418 268 G HA2 -0.082 3.878 3.960 0.000 0.000 0.217 268 G HA3 -0.082 3.878 3.960 0.000 0.000 0.217 268 G C 1.556 176.454 174.900 -0.003 0.000 1.158 268 G CA 0.971 46.069 45.100 -0.003 0.000 0.771 268 G HN 0.590 nan 8.290 nan 0.000 0.545 269 A N 0.999 123.818 122.820 -0.003 0.000 1.930 269 A HA 0.331 4.651 4.320 0.000 0.000 0.217 269 A C 2.758 180.340 177.584 -0.002 0.000 1.175 269 A CA 2.128 54.164 52.037 -0.003 0.000 0.627 269 A CB -0.624 18.374 19.000 -0.003 0.000 0.815 269 A HN 0.755 nan 8.150 nan 0.000 0.443 270 A N -0.338 122.480 122.820 -0.003 0.000 1.968 270 A HA 0.298 4.618 4.320 0.000 0.000 0.217 270 A C 2.382 179.965 177.584 -0.002 0.000 1.169 270 A CA 1.560 53.596 52.037 -0.002 0.000 0.638 270 A CB -0.765 18.234 19.000 -0.003 0.000 0.812 270 A HN 0.982 nan 8.150 nan 0.000 0.446 271 A N -0.331 122.488 122.820 -0.002 0.000 2.015 271 A HA 0.196 4.516 4.320 0.000 0.000 0.219 271 A C 1.298 178.881 177.584 -0.002 0.000 1.163 271 A CA 0.374 52.410 52.037 -0.002 0.000 0.646 271 A CB -0.488 18.511 19.000 -0.002 0.000 0.806 271 A HN 0.477 nan 8.150 nan 0.000 0.448 272 L N 0.000 121.222 121.223 -0.002 0.000 2.949 272 L HA 0.000 4.340 4.340 0.000 0.000 0.249 272 L CA 0.000 54.839 54.840 -0.002 0.000 0.813 272 L CB 0.000 42.058 42.059 -0.002 0.000 0.961 272 L HN 0.000 nan 8.230 nan 0.000 0.502