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 3gn4_1_H DATA FIRST_RESID 3 DATA SEQUENCE QLTEEQIAEF KEAFSLFDKD GDGTITTKEL GTVMRSLGQN PTEAELQDMI DATA SEQUENCE NEVDADGNGT IDFPEFLTMM ARKMKDTDSE EEIREAFRVF DKDGNGFISA DATA SEQUENCE AELRHVMTNL GEKLTDEEVD EMIREADIDG DGQVNYEEFV TMMTS 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 3 Q HA 0.000 nan 4.340 nan 0.000 0.214 3 Q C 0.000 175.990 176.000 -0.017 0.000 1.003 3 Q CA 0.000 55.792 55.803 -0.018 0.000 1.022 3 Q CB 0.000 28.730 28.738 -0.014 0.000 1.108 4 L N -0.586 120.624 121.223 -0.023 0.000 2.211 4 L HA 0.705 5.046 4.340 0.002 0.000 0.259 4 L C 0.954 177.793 176.870 -0.051 0.000 1.031 4 L CA -1.110 53.711 54.840 -0.032 0.000 0.877 4 L CB 0.913 42.950 42.059 -0.037 0.000 1.457 4 L HN 0.474 nan 8.230 nan 0.000 0.466 5 T N -2.623 111.889 114.554 -0.070 0.000 2.680 5 T HA 0.245 4.596 4.350 0.002 0.000 0.314 5 T C 1.002 175.651 174.700 -0.086 0.000 1.045 5 T CA 0.497 62.556 62.100 -0.069 0.000 1.025 5 T CB 0.706 69.533 68.868 -0.068 0.000 1.000 5 T HN 0.738 nan 8.240 nan 0.000 0.535 6 E N 0.207 120.369 120.200 -0.064 0.000 2.076 6 E HA -0.018 4.334 4.350 0.002 0.000 0.190 6 E C 1.932 178.483 176.600 -0.082 0.000 0.979 6 E CA 1.531 57.897 56.400 -0.056 0.000 0.807 6 E CB -1.111 28.569 29.700 -0.033 0.000 0.761 6 E HN 0.958 nan 8.360 nan 0.000 0.454 7 E N 0.758 120.907 120.200 -0.085 0.000 2.070 7 E HA -0.256 4.096 4.350 0.002 0.000 0.197 7 E C 2.448 178.944 176.600 -0.174 0.000 1.004 7 E CA 1.574 57.919 56.400 -0.091 0.000 0.805 7 E CB -0.253 29.407 29.700 -0.067 0.000 0.744 7 E HN 0.641 nan 8.360 nan 0.000 0.451 8 Q N 0.617 120.251 119.800 -0.277 0.000 2.002 8 Q HA -0.172 4.169 4.340 0.002 0.000 0.204 8 Q C 2.457 177.907 176.000 -0.917 0.000 0.988 8 Q CA 1.521 56.939 55.803 -0.641 0.000 0.843 8 Q CB -0.326 28.056 28.738 -0.593 0.000 0.908 8 Q HN 0.338 nan 8.270 nan 0.000 0.420 9 I N 0.761 121.036 120.570 -0.493 0.000 2.185 9 I HA -0.328 3.843 4.170 0.002 0.000 0.246 9 I C 2.362 178.506 176.117 0.046 0.000 1.088 9 I CA 1.226 62.438 61.300 -0.148 0.000 1.347 9 I CB -0.463 37.553 38.000 0.027 0.000 1.041 9 I HN 0.213 nan 8.210 nan 0.000 0.415 10 A N -0.217 122.580 122.820 -0.037 0.000 2.014 10 A HA -0.195 4.126 4.320 0.002 0.000 0.218 10 A C 2.317 179.930 177.584 0.049 0.000 1.163 10 A CA 1.346 53.391 52.037 0.012 0.000 0.652 10 A CB -0.461 18.530 19.000 -0.016 0.000 0.808 10 A HN 0.517 nan 8.150 nan 0.000 0.449 11 E N -0.881 119.317 120.200 -0.002 0.000 2.107 11 E HA -0.135 4.216 4.350 0.002 0.000 0.191 11 E C 1.415 178.241 176.600 0.377 0.000 0.982 11 E CA 0.958 57.427 56.400 0.114 0.000 0.809 11 E CB -0.170 29.563 29.700 0.055 0.000 0.756 11 E HN 0.523 nan 8.360 nan 0.000 0.459 12 F N 1.471 121.599 119.950 0.296 0.000 2.186 12 F HA 0.008 4.537 4.527 0.002 0.000 0.299 12 F C 2.342 178.497 175.800 0.592 0.000 1.090 12 F CA 0.806 59.092 58.000 0.476 0.000 1.307 12 F CB -0.918 38.389 39.000 0.511 0.000 1.019 12 F HN -0.017 nan 8.300 nan 0.000 0.489 13 K N 0.507 121.300 120.400 0.654 0.000 2.063 13 K HA -0.210 4.112 4.320 0.002 0.000 0.208 13 K C 1.967 178.695 176.600 0.214 0.000 1.048 13 K CA 1.739 58.143 56.287 0.196 0.000 0.928 13 K CB -0.092 32.323 32.500 -0.142 0.000 0.713 13 K HN 0.268 nan 8.250 nan 0.000 0.442 14 E N -0.237 120.088 120.200 0.209 0.000 2.023 14 E HA -0.246 4.106 4.350 0.002 0.000 0.196 14 E C 2.007 178.715 176.600 0.180 0.000 1.003 14 E CA 1.329 57.819 56.400 0.150 0.000 0.809 14 E CB -0.188 29.590 29.700 0.128 0.000 0.755 14 E HN 0.400 nan 8.360 nan 0.000 0.449 15 A N 1.180 124.163 122.820 0.272 0.000 1.845 15 A HA -0.211 4.110 4.320 0.002 0.000 0.215 15 A C 2.046 179.807 177.584 0.295 0.000 1.195 15 A CA 1.391 53.590 52.037 0.270 0.000 0.616 15 A CB -1.090 18.113 19.000 0.338 0.000 0.832 15 A HN 0.344 nan 8.150 nan 0.000 0.443 16 F N 1.259 121.317 119.950 0.180 0.000 2.106 16 F HA -0.316 4.212 4.527 0.002 0.000 0.299 16 F C 2.774 178.624 175.800 0.082 0.000 1.082 16 F CA 2.220 60.264 58.000 0.074 0.000 1.244 16 F CB -0.269 38.801 39.000 0.118 0.000 0.997 16 F HN 0.278 nan 8.300 nan 0.000 0.486 17 S N -0.013 115.853 115.700 0.277 0.000 2.387 17 S HA -0.253 4.218 4.470 0.002 0.000 0.230 17 S C 2.014 176.582 174.600 -0.055 0.000 1.035 17 S CA 1.531 59.797 58.200 0.110 0.000 1.014 17 S CB -0.724 62.514 63.200 0.065 0.000 0.836 17 S HN 0.447 nan 8.310 nan 0.000 0.466 18 L N 0.036 121.151 121.223 -0.181 0.000 2.141 18 L HA 0.203 4.544 4.340 0.002 0.000 0.209 18 L C 1.497 178.020 176.870 -0.579 0.000 1.094 18 L CA 1.846 56.411 54.840 -0.458 0.000 0.763 18 L CB -0.644 40.963 42.059 -0.752 0.000 0.908 18 L HN 0.423 nan 8.230 nan 0.000 0.437 19 F N -1.631 118.223 119.950 -0.161 0.000 2.678 19 F HA 0.215 4.744 4.527 0.002 0.000 0.291 19 F C 0.973 176.639 175.800 -0.223 0.000 1.123 19 F CA -0.244 57.637 58.000 -0.199 0.000 1.395 19 F CB -0.295 38.550 39.000 -0.259 0.000 1.121 19 F HN -0.001 nan 8.300 nan 0.000 0.592 20 D N 1.350 121.681 120.400 -0.116 0.000 2.713 20 D HA 0.175 4.816 4.640 0.002 0.000 0.229 20 D C 1.562 177.846 176.300 -0.027 0.000 1.136 20 D CA 0.235 54.184 54.000 -0.085 0.000 1.010 20 D CB 0.233 41.014 40.800 -0.032 0.000 1.084 20 D HN 0.230 nan 8.370 nan 0.000 0.495 21 K N 1.627 122.007 120.400 -0.033 0.000 2.211 21 K HA -0.163 4.158 4.320 0.002 0.000 0.204 21 K C 1.226 177.818 176.600 -0.012 0.000 1.047 21 K CA 1.819 58.088 56.287 -0.030 0.000 0.935 21 K CB -0.533 nan 32.500 nan 0.000 0.728 21 K HN 0.574 nan 8.250 nan 0.000 0.452 22 D N -2.634 117.767 120.400 0.001 0.000 2.369 22 D HA 0.160 4.801 4.640 0.002 0.000 0.211 22 D C 1.062 177.375 176.300 0.020 0.000 1.077 22 D CA 0.658 54.663 54.000 0.009 0.000 0.842 22 D CB -0.277 40.530 40.800 0.012 0.000 0.947 22 D HN 0.630 nan 8.370 nan 0.000 0.509 23 G N 2.322 111.142 108.800 0.033 0.000 2.221 23 G HA2 -0.294 3.667 3.960 0.002 0.000 0.265 23 G HA3 -0.294 3.667 3.960 0.002 0.000 0.265 23 G C 0.233 175.167 174.900 0.057 0.000 1.041 23 G CA 0.537 45.665 45.100 0.046 0.000 0.807 23 G HN 0.542 nan 8.290 nan 0.000 0.502 24 D N -0.964 119.481 120.400 0.075 0.000 2.325 24 D HA 0.388 5.029 4.640 0.002 0.000 0.225 24 D C 1.739 178.111 176.300 0.120 0.000 1.096 24 D CA 0.261 54.307 54.000 0.077 0.000 0.844 24 D CB -0.433 40.405 40.800 0.063 0.000 0.925 24 D HN 1.465 nan 8.370 nan 0.000 0.513 25 G N -0.599 108.315 108.800 0.190 0.000 2.153 25 G HA2 -0.244 3.717 3.960 0.002 0.000 0.252 25 G HA3 -0.244 3.717 3.960 0.002 0.000 0.252 25 G C 0.124 175.289 174.900 0.443 0.000 0.994 25 G CA 0.542 45.808 45.100 0.277 0.000 0.698 25 G HN 0.489 nan 8.290 nan 0.000 0.521 26 T N 0.708 115.475 114.554 0.356 0.000 2.881 26 T HA 0.646 4.997 4.350 0.002 0.000 0.290 26 T C 0.426 175.183 174.700 0.095 0.000 1.000 26 T CA -0.015 62.246 62.100 0.268 0.000 0.978 26 T CB 1.838 70.794 68.868 0.147 0.000 0.997 26 T HN 0.845 nan 8.240 nan 0.000 0.443 27 I N -0.190 120.379 120.570 -0.002 0.000 3.133 27 I HA 0.797 4.968 4.170 0.002 0.000 0.311 27 I C 0.458 176.533 176.117 -0.070 0.000 1.072 27 I CA -1.186 60.021 61.300 -0.155 0.000 1.015 27 I CB 1.811 39.559 38.000 -0.421 0.000 1.233 27 I HN 0.586 nan 8.210 nan 0.000 0.473 28 T N -1.289 113.213 114.554 -0.086 0.000 2.913 28 T HA 0.164 4.515 4.350 0.002 0.000 0.297 28 T C 1.004 175.668 174.700 -0.061 0.000 1.029 28 T CA -0.043 62.024 62.100 -0.055 0.000 1.104 28 T CB 1.170 70.008 68.868 -0.050 0.000 0.964 28 T HN 0.725 nan 8.240 nan 0.000 0.532 29 T N 1.622 116.157 114.554 -0.032 0.000 2.624 29 T HA -0.211 4.140 4.350 0.002 0.000 0.266 29 T C 1.931 176.601 174.700 -0.050 0.000 1.050 29 T CA 1.910 63.994 62.100 -0.027 0.000 1.163 29 T CB -0.418 68.441 68.868 -0.015 0.000 0.861 29 T HN 0.745 nan 8.240 nan 0.000 0.443 30 K N 1.019 121.384 120.400 -0.059 0.000 2.020 30 K HA -0.177 4.144 4.320 0.002 0.000 0.212 30 K C 2.104 178.629 176.600 -0.126 0.000 1.050 30 K CA 1.898 58.139 56.287 -0.076 0.000 0.929 30 K CB -0.337 32.124 32.500 -0.065 0.000 0.714 30 K HN 0.476 nan 8.250 nan 0.000 0.443 31 E N 0.853 120.950 120.200 -0.171 0.000 2.333 31 E HA -0.184 4.167 4.350 0.002 0.000 0.198 31 E C 1.842 178.252 176.600 -0.316 0.000 1.007 31 E CA 0.601 56.812 56.400 -0.315 0.000 0.845 31 E CB -0.158 29.325 29.700 -0.363 0.000 0.766 31 E HN 0.183 nan 8.360 nan 0.000 0.507 32 L N 0.619 121.740 121.223 -0.169 0.000 2.021 32 L HA -0.185 4.156 4.340 0.002 0.000 0.215 32 L C 2.098 178.928 176.870 -0.066 0.000 1.074 32 L CA 2.473 57.272 54.840 -0.068 0.000 0.760 32 L CB -0.940 41.126 42.059 0.011 0.000 0.889 32 L HN 0.101 nan 8.230 nan 0.000 0.433 33 G N -2.251 106.493 108.800 -0.094 0.000 2.404 33 G HA2 -0.208 3.753 3.960 0.002 0.000 0.215 33 G HA3 -0.208 3.753 3.960 0.002 0.000 0.215 33 G C 1.410 176.233 174.900 -0.129 0.000 1.174 33 G CA 1.009 46.059 45.100 -0.084 0.000 0.780 33 G HN 0.451 nan 8.290 nan 0.000 0.537 34 T N 1.060 115.480 114.554 -0.223 0.000 2.699 34 T HA -0.162 4.190 4.350 0.002 0.000 0.268 34 T C 2.487 176.981 174.700 -0.343 0.000 1.036 34 T CA 1.542 63.456 62.100 -0.310 0.000 1.147 34 T CB -0.280 68.275 68.868 -0.522 0.000 0.862 34 T HN 0.092 nan 8.240 nan 0.000 0.446 35 V N 0.980 120.646 119.914 -0.413 0.000 2.346 35 V HA -0.029 4.092 4.120 0.002 0.000 0.244 35 V C 2.406 178.513 176.094 0.022 0.000 1.037 35 V CA 1.461 63.635 62.300 -0.211 0.000 1.029 35 V CB -0.626 31.037 31.823 -0.268 0.000 0.663 35 V HN 0.399 nan 8.190 nan 0.000 0.454 36 M N -0.207 119.426 119.600 0.055 0.000 2.144 36 M HA -0.258 4.224 4.480 0.002 0.000 0.260 36 M C 2.357 178.651 176.300 -0.010 0.000 1.067 36 M CA 1.962 57.286 55.300 0.040 0.000 1.095 36 M CB -0.125 32.481 32.600 0.009 0.000 1.365 36 M HN 0.176 nan 8.290 nan 0.000 0.406 37 R N -1.242 119.247 120.500 -0.017 0.000 2.093 37 R HA 0.015 4.356 4.340 0.002 0.000 0.224 37 R C 2.199 178.513 176.300 0.022 0.000 1.101 37 R CA 1.476 57.571 56.100 -0.008 0.000 0.979 37 R CB -0.266 30.023 30.300 -0.019 0.000 0.877 37 R HN 0.321 nan 8.270 nan 0.000 0.441 38 S N 1.134 116.862 115.700 0.047 0.000 2.400 38 S HA -0.082 4.389 4.470 0.002 0.000 0.232 38 S C 1.586 176.245 174.600 0.100 0.000 1.025 38 S CA 1.012 59.273 58.200 0.102 0.000 0.993 38 S CB -0.083 63.231 63.200 0.191 0.000 0.808 38 S HN 0.252 nan 8.310 nan 0.000 0.478 39 L N 0.624 121.897 121.223 0.082 0.000 2.599 39 L HA 0.190 4.532 4.340 0.002 0.000 0.230 39 L C 1.492 178.389 176.870 0.044 0.000 1.141 39 L CA 0.297 55.181 54.840 0.075 0.000 0.877 39 L CB -0.606 41.444 42.059 -0.015 0.000 1.009 39 L HN 0.484 nan 8.230 nan 0.000 0.447 40 G N -0.152 108.666 108.800 0.030 0.000 2.160 40 G HA2 -0.206 3.755 3.960 0.002 0.000 0.244 40 G HA3 -0.206 3.755 3.960 0.002 0.000 0.244 40 G C 0.072 174.971 174.900 -0.002 0.000 1.022 40 G CA -0.249 44.862 45.100 0.017 0.000 0.741 40 G HN 0.302 nan 8.290 nan 0.000 0.508 41 Q N 0.187 119.974 119.800 -0.021 0.000 2.214 41 Q HA 0.524 4.865 4.340 0.002 0.000 0.251 41 Q C 0.354 176.340 176.000 -0.024 0.000 0.936 41 Q CA -0.575 55.208 55.803 -0.034 0.000 0.894 41 Q CB 1.419 30.116 28.738 -0.070 0.000 1.252 41 Q HN 0.648 nan 8.270 nan 0.000 0.448 42 N N -0.004 118.683 118.700 -0.021 0.000 2.723 42 N HA 0.215 4.956 4.740 0.002 0.000 0.290 42 N C -2.639 172.860 175.510 -0.017 0.000 1.882 42 N CA -1.318 51.724 53.050 -0.014 0.000 0.851 42 N CB 0.416 38.901 38.487 -0.003 0.000 1.234 42 N HN 0.186 nan 8.380 nan 0.000 0.491 43 P HA 0.140 nan 4.420 nan 0.000 0.273 43 P C 0.160 177.447 177.300 -0.021 0.000 1.250 43 P CA 0.075 63.160 63.100 -0.025 0.000 0.793 43 P CB 0.612 32.293 31.700 -0.031 0.000 1.011 44 T N -2.568 111.974 114.554 -0.021 0.000 2.881 44 T HA 0.183 4.534 4.350 0.002 0.000 0.278 44 T C 1.256 175.943 174.700 -0.022 0.000 0.982 44 T CA -0.610 61.477 62.100 -0.020 0.000 0.989 44 T CB 0.763 69.620 68.868 -0.019 0.000 1.058 44 T HN 0.265 nan 8.240 nan 0.000 0.529 45 E N 0.803 120.990 120.200 -0.022 0.000 2.097 45 E HA -0.168 4.184 4.350 0.002 0.000 0.196 45 E C 2.371 178.959 176.600 -0.020 0.000 1.000 45 E CA 1.776 58.163 56.400 -0.022 0.000 0.804 45 E CB -1.011 28.675 29.700 -0.022 0.000 0.740 45 E HN 0.831 nan 8.360 nan 0.000 0.454 46 A N 1.047 123.856 122.820 -0.019 0.000 1.898 46 A HA -0.183 4.139 4.320 0.002 0.000 0.216 46 A C 2.099 179.672 177.584 -0.017 0.000 1.181 46 A CA 1.491 53.517 52.037 -0.017 0.000 0.620 46 A CB -0.443 18.548 19.000 -0.016 0.000 0.819 46 A HN 0.209 nan 8.150 nan 0.000 0.442 47 E N -0.138 120.051 120.200 -0.019 0.000 2.085 47 E HA -0.180 4.171 4.350 0.002 0.000 0.194 47 E C 1.934 178.521 176.600 -0.021 0.000 0.994 47 E CA 1.223 57.611 56.400 -0.021 0.000 0.801 47 E CB -0.282 29.404 29.700 -0.023 0.000 0.743 47 E HN 0.624 nan 8.360 nan 0.000 0.453 48 L N 0.665 121.875 121.223 -0.022 0.000 1.989 48 L HA -0.271 4.070 4.340 0.002 0.000 0.211 48 L C 2.675 179.535 176.870 -0.017 0.000 1.071 48 L CA 1.110 55.938 54.840 -0.021 0.000 0.749 48 L CB -0.437 41.607 42.059 -0.025 0.000 0.890 48 L HN 0.189 nan 8.230 nan 0.000 0.431 49 Q N -0.187 119.603 119.800 -0.017 0.000 2.181 49 Q HA -0.218 4.123 4.340 0.002 0.000 0.205 49 Q C 1.834 177.827 176.000 -0.012 0.000 0.980 49 Q CA 1.499 57.293 55.803 -0.014 0.000 0.862 49 Q CB -0.390 28.340 28.738 -0.014 0.000 0.905 49 Q HN 0.521 nan 8.270 nan 0.000 0.429 50 D N -0.375 120.018 120.400 -0.013 0.000 2.097 50 D HA -0.100 4.541 4.640 0.002 0.000 0.197 50 D C 2.012 178.306 176.300 -0.011 0.000 0.984 50 D CA 0.964 54.957 54.000 -0.012 0.000 0.826 50 D CB -0.167 40.625 40.800 -0.014 0.000 0.973 50 D HN 0.245 nan 8.370 nan 0.000 0.460 51 M N 0.137 119.729 119.600 -0.013 0.000 2.065 51 M HA -0.144 4.337 4.480 0.002 0.000 0.259 51 M C 2.363 178.662 176.300 -0.002 0.000 1.069 51 M CA 1.252 56.546 55.300 -0.010 0.000 1.110 51 M CB -0.270 32.322 32.600 -0.013 0.000 1.328 51 M HN -0.005 nan 8.290 nan 0.000 0.405 52 I N 0.298 120.867 120.570 -0.003 0.000 2.127 52 I HA -0.338 3.833 4.170 0.002 0.000 0.241 52 I C 1.837 177.954 176.117 0.001 0.000 1.075 52 I CA 1.703 63.003 61.300 0.001 0.000 1.334 52 I CB -0.713 37.284 38.000 -0.005 0.000 1.040 52 I HN 0.419 nan 8.210 nan 0.000 0.405 53 N N 0.084 118.782 118.700 -0.002 0.000 2.272 53 N HA -0.248 4.493 4.740 0.002 0.000 0.185 53 N C 1.823 177.333 175.510 0.000 0.000 1.014 53 N CA 0.952 54.001 53.050 -0.002 0.000 0.870 53 N CB -0.060 38.424 38.487 -0.004 0.000 0.975 53 N HN 0.427 nan 8.380 nan 0.000 0.433 54 E N 0.520 120.720 120.200 -0.000 0.000 2.230 54 E HA -0.046 4.305 4.350 0.002 0.000 0.192 54 E C 1.275 177.879 176.600 0.005 0.000 0.987 54 E CA 0.583 56.984 56.400 0.001 0.000 0.841 54 E CB 0.421 30.119 29.700 -0.003 0.000 0.783 54 E HN 0.125 nan 8.360 nan 0.000 0.481 55 V N 0.605 120.525 119.914 0.010 0.000 3.590 55 V HA -0.010 4.111 4.120 0.002 0.000 0.265 55 V C 0.595 176.700 176.094 0.019 0.000 1.239 55 V CA 0.875 63.186 62.300 0.018 0.000 1.117 55 V CB 0.400 32.240 31.823 0.028 0.000 0.818 55 V HN 0.091 nan 8.190 nan 0.000 0.451 56 D N 0.021 120.429 120.400 0.013 0.000 2.894 56 D HA 0.435 5.076 4.640 0.002 0.000 0.273 56 D C 1.550 177.855 176.300 0.009 0.000 1.328 56 D CA 0.548 54.556 54.000 0.012 0.000 0.845 56 D CB 0.597 41.403 40.800 0.009 0.000 1.072 56 D HN 0.222 nan 8.370 nan 0.000 0.484 57 A N 0.574 123.399 122.820 0.009 0.000 1.972 57 A HA -0.183 4.138 4.320 0.002 0.000 0.219 57 A C 1.771 179.360 177.584 0.008 0.000 1.169 57 A CA 1.702 53.744 52.037 0.007 0.000 0.635 57 A CB -0.243 18.761 19.000 0.007 0.000 0.810 57 A HN 0.444 nan 8.150 nan 0.000 0.446 58 D N -2.457 117.949 120.400 0.010 0.000 2.347 58 D HA 0.268 4.909 4.640 0.002 0.000 0.213 58 D C 1.216 177.522 176.300 0.009 0.000 0.985 58 D CA 0.966 54.972 54.000 0.010 0.000 0.879 58 D CB -0.587 40.220 40.800 0.013 0.000 0.919 58 D HN 0.814 nan 8.370 nan 0.000 0.526 59 G N 0.356 109.162 108.800 0.008 0.000 2.137 59 G HA2 -0.326 3.635 3.960 0.002 0.000 0.237 59 G HA3 -0.326 3.635 3.960 0.002 0.000 0.237 59 G C 0.826 175.731 174.900 0.007 0.000 1.002 59 G CA 0.301 45.404 45.100 0.006 0.000 0.702 59 G HN 0.305 nan 8.290 nan 0.000 0.515 60 N N 0.490 119.196 118.700 0.011 0.000 2.446 60 N HA 0.266 5.007 4.740 0.002 0.000 0.179 60 N C 1.899 177.416 175.510 0.011 0.000 1.054 60 N CA 1.652 54.709 53.050 0.013 0.000 0.905 60 N CB -0.221 38.277 38.487 0.018 0.000 0.973 60 N HN 1.548 nan 8.380 nan 0.000 0.448 61 G N 0.881 109.687 108.800 0.010 0.000 2.273 61 G HA2 -0.273 3.688 3.960 0.002 0.000 0.280 61 G HA3 -0.273 3.688 3.960 0.002 0.000 0.280 61 G C -0.034 174.872 174.900 0.010 0.000 1.047 61 G CA 1.003 46.106 45.100 0.006 0.000 0.869 61 G HN 0.464 nan 8.290 nan 0.000 0.502 62 T N -1.716 112.851 114.554 0.023 0.000 2.912 62 T HA 0.807 5.158 4.350 0.002 0.000 0.288 62 T C -0.296 174.440 174.700 0.059 0.000 1.030 62 T CA -1.104 61.018 62.100 0.037 0.000 1.020 62 T CB 2.911 71.807 68.868 0.047 0.000 1.056 62 T HN 0.342 nan 8.240 nan 0.000 0.480 63 I N 2.672 123.294 120.570 0.086 0.000 2.534 63 I HA 0.361 4.532 4.170 0.002 0.000 0.288 63 I C -0.967 175.299 176.117 0.248 0.000 1.077 63 I CA -0.771 60.616 61.300 0.145 0.000 1.051 63 I CB 1.969 40.055 38.000 0.144 0.000 1.234 63 I HN 0.928 nan 8.210 nan 0.000 0.425 64 D N 3.684 124.234 120.400 0.251 0.000 2.326 64 D HA 0.250 4.891 4.640 0.002 0.000 0.251 64 D C 0.916 177.383 176.300 0.277 0.000 1.023 64 D CA -0.645 53.538 54.000 0.304 0.000 0.966 64 D CB 1.181 42.093 40.800 0.186 0.000 1.156 64 D HN 0.341 nan 8.370 nan 0.000 0.494 65 F N 0.860 120.722 119.950 -0.146 0.000 2.115 65 F HA -0.073 4.455 4.527 0.002 0.000 0.300 65 F C -1.084 174.713 175.800 -0.004 0.000 1.092 65 F CA 1.253 59.005 58.000 -0.413 0.000 1.245 65 F CB -1.173 37.438 39.000 -0.649 0.000 0.995 65 F HN 0.358 nan 8.300 nan 0.000 0.481 66 P HA -0.207 nan 4.420 nan 0.000 0.213 66 P C 1.425 178.713 177.300 -0.019 0.000 1.170 66 P CA 2.379 65.483 63.100 0.007 0.000 0.902 66 P CB -0.121 31.613 31.700 0.056 0.000 0.789 67 E N -1.581 118.647 120.200 0.046 0.000 2.130 67 E HA -0.219 4.133 4.350 0.002 0.000 0.196 67 E C 1.844 178.470 176.600 0.043 0.000 0.998 67 E CA 1.001 57.429 56.400 0.047 0.000 0.806 67 E CB -0.705 29.047 29.700 0.087 0.000 0.738 67 E HN 0.257 nan 8.360 nan 0.000 0.459 68 F N 1.040 120.947 119.950 -0.071 0.000 2.259 68 F HA -0.073 4.455 4.527 0.002 0.000 0.298 68 F C 1.715 177.396 175.800 -0.198 0.000 1.088 68 F CA 0.922 58.872 58.000 -0.083 0.000 1.358 68 F CB 0.028 39.059 39.000 0.052 0.000 1.040 68 F HN -0.084 nan 8.300 nan 0.000 0.505 69 L N 0.222 121.176 121.223 -0.447 0.000 2.027 69 L HA -0.191 4.151 4.340 0.002 0.000 0.206 69 L C 2.799 179.478 176.870 -0.319 0.000 1.074 69 L CA 1.880 56.427 54.840 -0.489 0.000 0.745 69 L CB -1.250 40.590 42.059 -0.365 0.000 0.898 69 L HN 0.369 nan 8.230 nan 0.000 0.433 70 T N -2.338 112.094 114.554 -0.204 0.000 2.759 70 T HA -0.246 4.106 4.350 0.002 0.000 0.269 70 T C 1.899 176.502 174.700 -0.162 0.000 1.042 70 T CA 1.149 63.167 62.100 -0.136 0.000 1.140 70 T CB -0.121 68.701 68.868 -0.078 0.000 0.864 70 T HN 0.026 nan 8.240 nan 0.000 0.455 71 M N 0.499 119.975 119.600 -0.207 0.000 2.132 71 M HA 0.158 4.639 4.480 0.002 0.000 0.263 71 M C 2.463 178.605 176.300 -0.262 0.000 1.065 71 M CA 1.220 56.403 55.300 -0.195 0.000 1.122 71 M CB -1.115 31.397 32.600 -0.147 0.000 1.365 71 M HN 0.314 nan 8.290 nan 0.000 0.411 72 M N -0.282 119.049 119.600 -0.449 0.000 2.132 72 M HA -0.078 4.403 4.480 0.002 0.000 0.263 72 M C 2.350 178.515 176.300 -0.225 0.000 1.065 72 M CA 1.691 56.725 55.300 -0.444 0.000 1.122 72 M CB -1.421 30.712 32.600 -0.779 0.000 1.365 72 M HN 0.292 nan 8.290 nan 0.000 0.411 73 A N 0.048 122.766 122.820 -0.170 0.000 1.933 73 A HA -0.197 4.124 4.320 0.002 0.000 0.218 73 A C 2.368 179.912 177.584 -0.068 0.000 1.175 73 A CA 1.883 53.875 52.037 -0.075 0.000 0.628 73 A CB -0.714 18.248 19.000 -0.063 0.000 0.814 73 A HN 0.494 nan 8.150 nan 0.000 0.444 74 R N -0.562 119.886 120.500 -0.086 0.000 2.093 74 R HA -0.108 4.233 4.340 0.002 0.000 0.224 74 R C 2.142 178.405 176.300 -0.061 0.000 1.101 74 R CA 1.643 57.705 56.100 -0.064 0.000 0.979 74 R CB -0.159 30.103 30.300 -0.064 0.000 0.877 74 R HN 0.338 nan 8.270 nan 0.000 0.441 75 K N 0.732 121.082 120.400 -0.084 0.000 2.097 75 K HA -0.048 4.273 4.320 0.002 0.000 0.205 75 K C 1.869 178.436 176.600 -0.055 0.000 1.050 75 K CA 1.652 57.895 56.287 -0.074 0.000 0.938 75 K CB -0.121 32.319 32.500 -0.100 0.000 0.718 75 K HN 0.175 nan 8.250 nan 0.000 0.442 76 M N 0.185 119.752 119.600 -0.054 0.000 2.296 76 M HA -0.076 4.405 4.480 0.002 0.000 0.265 76 M C 2.342 178.633 176.300 -0.015 0.000 1.064 76 M CA 1.995 57.280 55.300 -0.025 0.000 1.109 76 M CB -0.137 32.462 32.600 -0.002 0.000 1.396 76 M HN 0.242 nan 8.290 nan 0.000 0.430 77 K N 0.519 120.907 120.400 -0.021 0.000 2.288 77 K HA 0.029 4.350 4.320 0.002 0.000 0.201 77 K C 0.620 177.212 176.600 -0.014 0.000 1.048 77 K CA 1.719 57.997 56.287 -0.015 0.000 0.956 77 K CB -1.430 31.059 32.500 -0.018 0.000 0.746 77 K HN 0.647 nan 8.250 nan 0.000 0.461 78 D N 0.959 121.348 120.400 -0.018 0.000 2.613 78 D HA 0.410 5.051 4.640 0.002 0.000 0.312 78 D C 0.064 176.356 176.300 -0.014 0.000 1.202 78 D CA 0.120 54.111 54.000 -0.015 0.000 0.825 78 D CB 0.039 nan 40.800 nan 0.000 1.113 78 D HN 0.495 nan 8.370 nan 0.000 0.502 79 T N -2.693 111.855 114.554 -0.010 0.000 2.940 79 T HA 0.598 4.949 4.350 0.002 0.000 0.288 79 T C -0.679 174.021 174.700 0.000 0.000 1.033 79 T CA -0.690 61.406 62.100 -0.007 0.000 1.033 79 T CB 1.879 70.744 68.868 -0.006 0.000 1.079 79 T HN 0.027 nan 8.240 nan 0.000 0.496 80 D N 2.119 122.522 120.400 0.004 0.000 2.302 80 D HA 0.360 5.001 4.640 0.002 0.000 0.248 80 D C 0.716 177.026 176.300 0.017 0.000 1.094 80 D CA -0.097 53.910 54.000 0.012 0.000 0.897 80 D CB 1.484 42.294 40.800 0.016 0.000 1.200 80 D HN 0.765 nan 8.370 nan 0.000 0.429 81 S N 0.737 116.448 115.700 0.019 0.000 2.596 81 S HA -0.026 4.445 4.470 0.002 0.000 0.260 81 S C 1.259 175.877 174.600 0.030 0.000 1.336 81 S CA -0.312 57.901 58.200 0.022 0.000 0.993 81 S CB 1.179 64.391 63.200 0.021 0.000 0.923 81 S HN 0.574 nan 8.310 nan 0.000 0.567 82 E N 0.480 120.696 120.200 0.027 0.000 2.077 82 E HA -0.222 4.129 4.350 0.002 0.000 0.193 82 E C 1.745 178.375 176.600 0.050 0.000 0.989 82 E CA 1.483 57.903 56.400 0.033 0.000 0.800 82 E CB -0.384 29.326 29.700 0.016 0.000 0.746 82 E HN 0.777 nan 8.360 nan 0.000 0.452 83 E N 1.171 121.397 120.200 0.044 0.000 2.070 83 E HA -0.238 4.113 4.350 0.002 0.000 0.197 83 E C 1.729 178.372 176.600 0.072 0.000 1.004 83 E CA 2.015 58.447 56.400 0.054 0.000 0.805 83 E CB -0.170 29.555 29.700 0.040 0.000 0.744 83 E HN 0.473 nan 8.360 nan 0.000 0.451 84 E N -0.461 119.774 120.200 0.058 0.000 2.331 84 E HA -0.172 4.179 4.350 0.002 0.000 0.199 84 E C 1.608 178.260 176.600 0.086 0.000 1.008 84 E CA 0.745 57.180 56.400 0.058 0.000 0.843 84 E CB -0.041 29.682 29.700 0.039 0.000 0.761 84 E HN 0.373 nan 8.360 nan 0.000 0.507 85 I N 0.136 120.776 120.570 0.117 0.000 3.035 85 I HA -0.067 4.104 4.170 0.002 0.000 0.271 85 I C 2.791 179.100 176.117 0.320 0.000 1.190 85 I CA 0.711 62.128 61.300 0.195 0.000 1.472 85 I CB -1.081 37.029 38.000 0.182 0.000 1.116 85 I HN 0.041 nan 8.210 nan 0.000 0.443 86 R N 1.388 122.026 120.500 0.230 0.000 2.073 86 R HA -0.149 4.192 4.340 0.002 0.000 0.234 86 R C 2.124 178.586 176.300 0.271 0.000 1.134 86 R CA 1.867 58.133 56.100 0.277 0.000 0.952 86 R CB -1.698 nan 30.300 nan 0.000 0.850 86 R HN 0.430 nan 8.270 nan 0.000 0.433 87 E N 0.081 120.383 120.200 0.169 0.000 2.097 87 E HA -0.131 4.221 4.350 0.002 0.000 0.196 87 E C 2.549 179.191 176.600 0.071 0.000 1.000 87 E CA 1.170 57.632 56.400 0.104 0.000 0.804 87 E CB -0.822 28.916 29.700 0.064 0.000 0.740 87 E HN 0.862 nan 8.360 nan 0.000 0.454 88 A N -0.350 122.525 122.820 0.092 0.000 1.930 88 A HA -0.028 4.293 4.320 0.002 0.000 0.217 88 A C 2.023 179.603 177.584 -0.005 0.000 1.175 88 A CA 1.353 53.403 52.037 0.021 0.000 0.627 88 A CB -0.649 18.341 19.000 -0.016 0.000 0.815 88 A HN 0.440 nan 8.150 nan 0.000 0.443 89 F N -0.625 119.306 119.950 -0.032 0.000 2.206 89 F HA -0.012 4.516 4.527 0.002 0.000 0.298 89 F C 2.401 177.932 175.800 -0.449 0.000 1.090 89 F CA 1.394 59.276 58.000 -0.196 0.000 1.323 89 F CB -0.187 38.618 39.000 -0.325 0.000 1.028 89 F HN 0.100 nan 8.300 nan 0.000 0.492 90 R N 0.335 120.685 120.500 -0.252 0.000 2.159 90 R HA -0.151 4.190 4.340 0.002 0.000 0.237 90 R C 2.016 178.238 176.300 -0.131 0.000 1.131 90 R CA 1.049 57.031 56.100 -0.197 0.000 0.982 90 R CB -0.430 29.898 30.300 0.046 0.000 0.868 90 R HN 0.159 nan 8.270 nan 0.000 0.453 91 V N 0.140 119.953 119.914 -0.169 0.000 2.594 91 V HA -0.215 3.906 4.120 0.002 0.000 0.253 91 V C 1.195 176.990 176.094 -0.499 0.000 1.069 91 V CA 1.598 63.684 62.300 -0.356 0.000 1.082 91 V CB -0.349 31.163 31.823 -0.518 0.000 0.680 91 V HN 0.264 nan 8.190 nan 0.000 0.469 92 F N -0.920 118.963 119.950 -0.111 0.000 2.664 92 F HA 0.280 4.805 4.527 -0.003 0.000 0.303 92 F C 0.794 176.572 175.800 -0.037 0.000 1.092 92 F CA -0.407 57.551 58.000 -0.070 0.000 1.305 92 F CB 0.157 39.111 39.000 -0.075 0.000 1.054 92 F HN 0.056 nan 8.300 nan 0.000 0.565 93 D N 0.958 121.391 120.400 0.054 0.000 2.494 93 D HA 0.097 4.738 4.640 0.002 0.000 0.217 93 D C 1.184 177.545 176.300 0.102 0.000 1.153 93 D CA 0.162 54.233 54.000 0.118 0.000 0.954 93 D CB 0.435 41.342 40.800 0.178 0.000 1.034 93 D HN 0.078 nan 8.370 nan 0.000 0.518 94 K N 1.445 121.904 120.400 0.097 0.000 2.044 94 K HA -0.196 4.125 4.320 0.002 0.000 0.210 94 K C 0.796 177.437 176.600 0.069 0.000 1.049 94 K CA 1.840 58.167 56.287 0.066 0.000 0.927 94 K CB 0.077 32.615 32.500 0.064 0.000 0.713 94 K HN 0.480 nan 8.250 nan 0.000 0.443 95 D N -1.359 119.097 120.400 0.093 0.000 2.336 95 D HA 0.090 4.731 4.640 0.002 0.000 0.228 95 D C 0.766 177.129 176.300 0.104 0.000 1.120 95 D CA 0.354 54.405 54.000 0.084 0.000 0.839 95 D CB 0.221 41.067 40.800 0.077 0.000 0.932 95 D HN 0.255 nan 8.370 nan 0.000 0.509 96 G N 1.788 110.664 108.800 0.128 0.000 2.269 96 G HA2 -0.422 3.539 3.960 0.002 0.000 0.277 96 G HA3 -0.422 3.539 3.960 0.002 0.000 0.277 96 G C 0.900 175.900 174.900 0.166 0.000 1.008 96 G CA 0.798 45.985 45.100 0.145 0.000 0.774 96 G HN 0.611 nan 8.290 nan 0.000 0.511 97 N N -0.306 118.513 118.700 0.200 0.000 2.336 97 N HA 0.350 5.091 4.740 0.002 0.000 0.189 97 N C 1.595 177.268 175.510 0.272 0.000 1.113 97 N CA 0.850 54.024 53.050 0.206 0.000 0.858 97 N CB -0.158 38.439 38.487 0.184 0.000 0.970 97 N HN 1.523 nan 8.380 nan 0.000 0.471 98 G N -1.014 107.924 108.800 0.229 0.000 2.141 98 G HA2 -0.207 3.754 3.960 0.002 0.000 0.231 98 G HA3 -0.207 3.754 3.960 0.002 0.000 0.231 98 G C -0.596 174.124 174.900 -0.301 0.000 0.984 98 G CA -0.069 44.933 45.100 -0.163 0.000 0.660 98 G HN 0.314 nan 8.290 nan 0.000 0.525 99 F N 0.006 120.059 119.950 0.172 0.000 2.557 99 F HA 0.708 5.236 4.527 0.000 0.000 0.316 99 F C 0.360 176.306 175.800 0.243 0.000 1.141 99 F CA -1.037 57.066 58.000 0.171 0.000 0.922 99 F CB 1.678 40.722 39.000 0.073 0.000 1.194 99 F HN -0.004 nan 8.300 nan 0.000 0.443 100 I N 1.316 122.109 120.570 0.372 0.000 2.693 100 I HA 0.388 4.559 4.170 0.002 0.000 0.303 100 I C -0.114 176.121 176.117 0.196 0.000 1.025 100 I CA -1.108 60.351 61.300 0.265 0.000 1.086 100 I CB 2.142 40.281 38.000 0.233 0.000 1.268 100 I HN 0.481 nan 8.210 nan 0.000 0.440 101 S N 3.214 119.000 115.700 0.143 0.000 2.505 101 S HA 0.324 4.795 4.470 0.002 0.000 0.276 101 S C 1.210 175.849 174.600 0.065 0.000 1.274 101 S CA -0.033 58.225 58.200 0.097 0.000 1.053 101 S CB 1.276 64.520 63.200 0.073 0.000 0.919 101 S HN 0.762 nan 8.310 nan 0.000 0.490 102 A N 5.267 128.115 122.820 0.046 0.000 1.971 102 A HA -0.101 4.220 4.320 0.002 0.000 0.222 102 A C 2.379 179.974 177.584 0.018 0.000 1.182 102 A CA 2.325 54.372 52.037 0.016 0.000 0.649 102 A CB -1.471 17.531 19.000 0.003 0.000 0.818 102 A HN 1.383 nan 8.150 nan 0.000 0.458 103 A N -0.789 122.047 122.820 0.026 0.000 1.929 103 A HA -0.088 4.233 4.320 0.002 0.000 0.216 103 A C 1.924 179.536 177.584 0.046 0.000 1.176 103 A CA 1.422 53.477 52.037 0.030 0.000 0.628 103 A CB -0.403 18.609 19.000 0.021 0.000 0.816 103 A HN 0.651 nan 8.150 nan 0.000 0.444 104 E N -0.448 119.777 120.200 0.041 0.000 2.072 104 E HA -0.147 4.205 4.350 0.002 0.000 0.191 104 E C 1.822 178.434 176.600 0.021 0.000 0.985 104 E CA 0.995 57.425 56.400 0.049 0.000 0.801 104 E CB -0.254 29.482 29.700 0.059 0.000 0.750 104 E HN 0.448 nan 8.360 nan 0.000 0.452 105 L N 1.024 122.245 121.223 -0.004 0.000 1.989 105 L HA -0.222 4.119 4.340 0.002 0.000 0.211 105 L C 2.548 179.379 176.870 -0.065 0.000 1.071 105 L CA 1.755 56.560 54.840 -0.059 0.000 0.749 105 L CB -0.661 41.392 42.059 -0.010 0.000 0.890 105 L HN 0.045 nan 8.230 nan 0.000 0.431 106 R N -1.457 119.033 120.500 -0.017 0.000 2.094 106 R HA -0.253 4.088 4.340 0.002 0.000 0.239 106 R C 2.542 178.830 176.300 -0.020 0.000 1.137 106 R CA 1.894 57.985 56.100 -0.016 0.000 0.943 106 R CB -0.569 29.737 30.300 0.009 0.000 0.850 106 R HN 0.501 nan 8.270 nan 0.000 0.433 107 H N 0.011 119.045 119.070 -0.059 0.000 2.293 107 H HA -0.100 4.459 4.556 0.004 0.000 0.300 107 H C 2.056 177.337 175.328 -0.079 0.000 1.082 107 H CA 2.154 58.171 56.048 -0.052 0.000 1.308 107 H CB -0.000 29.744 29.762 -0.030 0.000 1.375 107 H HN 0.141 nan 8.280 nan 0.000 0.495 108 V N 1.269 121.153 119.914 -0.050 0.000 2.287 108 V HA -0.294 3.828 4.120 0.002 0.000 0.248 108 V C 2.732 178.689 176.094 -0.229 0.000 1.053 108 V CA 2.120 64.313 62.300 -0.178 0.000 1.027 108 V CB -0.500 31.056 31.823 -0.446 0.000 0.646 108 V HN 0.411 nan 8.190 nan 0.000 0.447 109 M N 0.060 119.529 119.600 -0.218 0.000 2.558 109 M HA -0.035 4.446 4.480 0.002 0.000 0.255 109 M C 1.782 178.001 176.300 -0.134 0.000 1.113 109 M CA 1.333 56.525 55.300 -0.181 0.000 1.097 109 M CB -0.169 32.335 32.600 -0.160 0.000 1.426 109 M HN 0.606 nan 8.290 nan 0.000 0.488 110 T N -3.908 110.557 114.554 -0.148 0.000 3.069 110 T HA 0.198 4.549 4.350 0.002 0.000 0.252 110 T C 1.162 175.770 174.700 -0.155 0.000 1.053 110 T CA 0.045 62.068 62.100 -0.129 0.000 0.964 110 T CB 0.040 68.842 68.868 -0.110 0.000 1.005 110 T HN 0.222 nan 8.240 nan 0.000 0.532 111 N N 0.265 118.846 118.700 -0.198 0.000 2.360 111 N HA 0.354 5.095 4.740 0.002 0.000 0.211 111 N C -0.015 175.426 175.510 -0.115 0.000 1.147 111 N CA 0.088 53.024 53.050 -0.190 0.000 0.866 111 N CB 1.090 39.380 38.487 -0.329 0.000 1.206 111 N HN 0.367 nan 8.380 nan 0.000 0.478 112 L N -0.465 120.696 121.223 -0.103 0.000 2.303 112 L HA 0.555 4.896 4.340 0.002 0.000 0.266 112 L C 1.330 178.166 176.870 -0.056 0.000 1.011 112 L CA -0.594 54.212 54.840 -0.056 0.000 0.818 112 L CB 1.573 43.619 42.059 -0.021 0.000 1.326 112 L HN 0.186 nan 8.230 nan 0.000 0.435 113 G N 1.375 110.156 108.800 -0.032 0.000 2.611 113 G HA2 -0.276 3.686 3.960 0.002 0.000 0.301 113 G HA3 -0.276 3.686 3.960 0.002 0.000 0.301 113 G C -0.134 174.744 174.900 -0.037 0.000 1.233 113 G CA 0.000 45.082 45.100 -0.031 0.000 0.993 113 G HN 0.697 nan 8.290 nan 0.000 0.553 114 E N 1.661 121.837 120.200 -0.040 0.000 2.081 114 E HA 0.396 4.747 4.350 0.002 0.000 0.281 114 E C -0.047 176.526 176.600 -0.046 0.000 0.986 114 E CA -0.397 55.981 56.400 -0.037 0.000 0.796 114 E CB 0.843 30.524 29.700 -0.032 0.000 1.085 114 E HN 0.441 nan 8.360 nan 0.000 0.398 115 K N 2.718 123.089 120.400 -0.048 0.000 2.436 115 K HA 0.169 4.490 4.320 0.002 0.000 0.275 115 K C -0.113 176.459 176.600 -0.047 0.000 0.999 115 K CA 0.079 56.333 56.287 -0.056 0.000 0.980 115 K CB 0.662 33.128 32.500 -0.057 0.000 0.919 115 K HN 0.308 nan 8.250 nan 0.000 0.484 116 L N 1.715 122.907 121.223 -0.051 0.000 2.352 116 L HA 0.286 4.627 4.340 0.002 0.000 0.269 116 L C 0.758 177.608 176.870 -0.033 0.000 1.034 116 L CA -0.787 54.031 54.840 -0.036 0.000 0.806 116 L CB 1.724 43.763 42.059 -0.032 0.000 1.244 116 L HN 0.793 nan 8.230 nan 0.000 0.447 117 T N -3.457 111.084 114.554 -0.022 0.000 2.868 117 T HA 0.065 4.417 4.350 0.002 0.000 0.292 117 T C 0.720 175.411 174.700 -0.016 0.000 1.028 117 T CA -0.749 61.340 62.100 -0.019 0.000 1.059 117 T CB 0.981 69.842 68.868 -0.012 0.000 0.991 117 T HN 0.501 nan 8.240 nan 0.000 0.531 118 D N 0.913 121.304 120.400 -0.016 0.000 2.149 118 D HA -0.105 4.536 4.640 0.002 0.000 0.198 118 D C 1.865 178.163 176.300 -0.003 0.000 0.990 118 D CA 1.451 55.444 54.000 -0.011 0.000 0.839 118 D CB 0.019 40.814 40.800 -0.009 0.000 0.948 118 D HN 0.702 nan 8.370 nan 0.000 0.460 119 E N 0.741 120.940 120.200 -0.001 0.000 2.152 119 E HA -0.085 4.266 4.350 0.002 0.000 0.192 119 E C 1.925 178.531 176.600 0.010 0.000 0.983 119 E CA 0.461 56.864 56.400 0.005 0.000 0.818 119 E CB -0.126 29.577 29.700 0.005 0.000 0.758 119 E HN 0.374 nan 8.360 nan 0.000 0.467 120 E N -0.186 120.019 120.200 0.009 0.000 2.153 120 E HA -0.139 4.213 4.350 0.002 0.000 0.194 120 E C 1.772 178.386 176.600 0.025 0.000 0.988 120 E CA 0.976 57.387 56.400 0.018 0.000 0.811 120 E CB 0.130 29.838 29.700 0.014 0.000 0.746 120 E HN 0.071 nan 8.360 nan 0.000 0.466 121 V N 1.136 121.058 119.914 0.013 0.000 2.535 121 V HA -0.167 3.954 4.120 0.002 0.000 0.246 121 V C 1.424 177.522 176.094 0.007 0.000 1.045 121 V CA 1.404 63.710 62.300 0.010 0.000 1.058 121 V CB -0.284 31.537 31.823 -0.005 0.000 0.689 121 V HN 0.169 nan 8.190 nan 0.000 0.461 122 D N 0.152 120.556 120.400 0.006 0.000 2.170 122 D HA -0.247 4.394 4.640 0.002 0.000 0.193 122 D C 2.115 178.422 176.300 0.010 0.000 1.004 122 D CA 1.912 55.915 54.000 0.005 0.000 0.860 122 D CB -0.022 40.782 40.800 0.007 0.000 0.931 122 D HN 0.495 nan 8.370 nan 0.000 0.448 123 E N -0.344 119.869 120.200 0.021 0.000 2.021 123 E HA -0.068 4.283 4.350 0.002 0.000 0.189 123 E C 1.981 178.610 176.600 0.048 0.000 0.980 123 E CA 0.460 56.881 56.400 0.034 0.000 0.803 123 E CB -0.288 29.437 29.700 0.042 0.000 0.766 123 E HN 0.036 nan 8.360 nan 0.000 0.449 124 M N 0.394 120.032 119.600 0.064 0.000 2.124 124 M HA -0.230 4.252 4.480 0.002 0.000 0.253 124 M C 1.722 178.002 176.300 -0.033 0.000 1.077 124 M CA 1.588 56.941 55.300 0.089 0.000 1.085 124 M CB -0.438 32.217 32.600 0.092 0.000 1.320 124 M HN 0.235 nan 8.290 nan 0.000 0.404 125 I N -0.177 120.363 120.570 -0.049 0.000 2.252 125 I HA -0.255 3.916 4.170 0.002 0.000 0.245 125 I C 2.405 178.478 176.117 -0.073 0.000 1.102 125 I CA 1.347 62.593 61.300 -0.090 0.000 1.385 125 I CB -1.208 36.764 38.000 -0.047 0.000 1.064 125 I HN 0.380 nan 8.210 nan 0.000 0.414 126 R N 0.740 121.224 120.500 -0.026 0.000 2.159 126 R HA -0.152 4.190 4.340 0.002 0.000 0.237 126 R C 1.924 178.224 176.300 0.001 0.000 1.131 126 R CA 1.584 57.679 56.100 -0.008 0.000 0.982 126 R CB -0.330 29.975 30.300 0.009 0.000 0.868 126 R HN 0.546 nan 8.270 nan 0.000 0.453 127 E N -0.071 120.138 120.200 0.014 0.000 2.474 127 E HA 0.253 4.604 4.350 0.002 0.000 0.195 127 E C 1.200 177.818 176.600 0.030 0.000 1.039 127 E CA 0.662 57.101 56.400 0.066 0.000 0.881 127 E CB 0.490 30.285 29.700 0.158 0.000 0.970 127 E HN 0.455 nan 8.360 nan 0.000 0.486 128 A N -0.255 122.468 122.820 -0.161 0.000 2.312 128 A HA 0.320 4.641 4.320 0.002 0.000 0.215 128 A C 0.801 178.260 177.584 -0.207 0.000 1.256 128 A CA 0.629 52.431 52.037 -0.391 0.000 0.966 128 A CB 0.607 18.958 19.000 -1.080 0.000 1.053 128 A HN 0.174 nan 8.150 nan 0.000 0.510 129 D N 0.600 120.931 120.400 -0.116 0.000 2.634 129 D HA 0.298 4.939 4.640 0.002 0.000 0.318 129 D C 0.929 177.220 176.300 -0.014 0.000 1.226 129 D CA -0.333 53.639 54.000 -0.046 0.000 0.899 129 D CB -0.100 40.678 40.800 -0.037 0.000 1.025 129 D HN 0.164 nan 8.370 nan 0.000 0.501 130 I N 0.642 121.210 120.570 -0.002 0.000 2.454 130 I HA -0.157 4.014 4.170 0.002 0.000 0.254 130 I C 1.094 177.220 176.117 0.015 0.000 1.156 130 I CA 0.988 62.294 61.300 0.011 0.000 1.433 130 I CB -0.599 37.413 38.000 0.020 0.000 1.082 130 I HN 0.292 nan 8.210 nan 0.000 0.432 131 D N 0.005 120.418 120.400 0.021 0.000 2.349 131 D HA 0.141 4.782 4.640 0.002 0.000 0.214 131 D C 1.587 177.896 176.300 0.015 0.000 1.063 131 D CA 0.604 54.616 54.000 0.020 0.000 0.847 131 D CB -0.192 40.625 40.800 0.029 0.000 0.933 131 D HN 0.298 nan 8.370 nan 0.000 0.513 132 G N 1.755 110.563 108.800 0.013 0.000 2.166 132 G HA2 -0.377 3.584 3.960 0.002 0.000 0.260 132 G HA3 -0.377 3.584 3.960 0.002 0.000 0.260 132 G C 0.625 175.532 174.900 0.011 0.000 0.986 132 G CA 0.720 45.825 45.100 0.009 0.000 0.683 132 G HN 0.541 nan 8.290 nan 0.000 0.527 133 D N -0.635 119.776 120.400 0.019 0.000 2.378 133 D HA 0.302 4.943 4.640 0.002 0.000 0.222 133 D C 1.966 178.277 176.300 0.020 0.000 0.980 133 D CA 1.060 55.069 54.000 0.015 0.000 0.907 133 D CB -0.670 40.138 40.800 0.014 0.000 0.899 133 D HN 1.617 nan 8.370 nan 0.000 0.527 134 G N -0.932 107.883 108.800 0.025 0.000 2.143 134 G HA2 -0.253 3.708 3.960 0.002 0.000 0.249 134 G HA3 -0.253 3.708 3.960 0.002 0.000 0.249 134 G C -0.098 174.832 174.900 0.051 0.000 0.981 134 G CA 0.158 45.274 45.100 0.027 0.000 0.665 134 G HN 0.402 nan 8.290 nan 0.000 0.528 135 Q N -0.741 119.108 119.800 0.083 0.000 2.399 135 Q HA 0.746 5.087 4.340 0.002 0.000 0.276 135 Q C -0.476 175.619 176.000 0.158 0.000 1.098 135 Q CA -0.785 55.117 55.803 0.165 0.000 0.827 135 Q CB 2.760 31.650 28.738 0.253 0.000 1.386 135 Q HN 0.370 nan 8.270 nan 0.000 0.443 136 V N 1.850 121.856 119.914 0.154 0.000 2.540 136 V HA 0.290 4.412 4.120 0.002 0.000 0.302 136 V C -0.133 175.856 176.094 -0.174 0.000 1.035 136 V CA -0.943 61.351 62.300 -0.011 0.000 0.873 136 V CB 1.943 33.721 31.823 -0.077 0.000 0.992 136 V HN 0.655 nan 8.190 nan 0.000 0.428 137 N N 3.411 121.883 118.700 -0.379 0.000 2.663 137 N HA 0.077 4.818 4.740 0.002 0.000 0.250 137 N C 0.890 176.137 175.510 -0.438 0.000 1.129 137 N CA -0.328 52.263 53.050 -0.765 0.000 0.995 137 N CB 0.338 38.426 38.487 -0.665 0.000 1.324 137 N HN 0.783 nan 8.380 nan 0.000 0.512 138 Y N 1.272 121.372 120.300 -0.334 0.000 2.483 138 Y HA -0.027 4.525 4.550 0.003 0.000 0.291 138 Y C 1.875 177.600 175.900 -0.291 0.000 1.143 138 Y CA 1.321 59.230 58.100 -0.318 0.000 1.289 138 Y CB -0.634 37.661 38.460 -0.275 0.000 0.983 138 Y HN 0.363 nan 8.280 nan 0.000 0.556 139 E N 1.805 121.660 120.200 -0.576 0.000 2.016 139 E HA -0.184 4.168 4.350 0.002 0.000 0.190 139 E C 1.855 178.334 176.600 -0.201 0.000 0.985 139 E CA 1.402 57.596 56.400 -0.342 0.000 0.802 139 E CB -0.898 28.573 29.700 -0.381 0.000 0.762 139 E HN 0.762 nan 8.360 nan 0.000 0.448 140 E N -0.957 119.125 120.200 -0.198 0.000 2.085 140 E HA -0.106 4.245 4.350 0.002 0.000 0.194 140 E C 1.953 178.534 176.600 -0.033 0.000 0.994 140 E CA 1.323 57.664 56.400 -0.099 0.000 0.801 140 E CB -0.271 29.379 29.700 -0.082 0.000 0.743 140 E HN 0.527 nan 8.360 nan 0.000 0.453 141 F N 0.934 120.760 119.950 -0.206 0.000 2.113 141 F HA -0.176 4.352 4.527 0.002 0.000 0.297 141 F C 2.113 177.806 175.800 -0.179 0.000 1.103 141 F CA 0.912 58.803 58.000 -0.181 0.000 1.248 141 F CB -0.414 38.456 39.000 -0.216 0.000 0.999 141 F HN -0.203 nan 8.300 nan 0.000 0.475 142 V N -0.184 119.545 119.914 -0.308 0.000 2.392 142 V HA -0.335 3.786 4.120 0.002 0.000 0.249 142 V C 2.318 178.280 176.094 -0.220 0.000 1.059 142 V CA 2.403 64.510 62.300 -0.322 0.000 1.051 142 V CB -1.209 30.499 31.823 -0.191 0.000 0.658 142 V HN 0.414 nan 8.190 nan 0.000 0.455 143 T N -0.259 114.203 114.554 -0.154 0.000 2.746 143 T HA -0.217 4.135 4.350 0.002 0.000 0.267 143 T C 1.881 176.512 174.700 -0.115 0.000 1.039 143 T CA 1.827 63.864 62.100 -0.105 0.000 1.142 143 T CB -0.272 68.552 68.868 -0.075 0.000 0.866 143 T HN 0.334 nan 8.240 nan 0.000 0.444 144 M N 0.620 120.133 119.600 -0.144 0.000 2.132 144 M HA 0.052 4.533 4.480 0.002 0.000 0.263 144 M C 2.081 178.268 176.300 -0.187 0.000 1.065 144 M CA 1.624 56.846 55.300 -0.130 0.000 1.122 144 M CB -0.555 31.998 32.600 -0.078 0.000 1.365 144 M HN 0.244 nan 8.290 nan 0.000 0.411 145 M N 0.084 119.479 119.600 -0.341 0.000 2.629 145 M HA -0.100 4.381 4.480 0.002 0.000 0.257 145 M C -0.130 176.078 176.300 -0.155 0.000 1.071 145 M CA 0.972 56.088 55.300 -0.307 0.000 1.077 145 M CB -0.354 31.976 32.600 -0.451 0.000 1.423 145 M HN 0.164 nan 8.290 nan 0.000 0.508 146 T N 0.123 114.605 114.554 -0.120 0.000 3.444 146 T HA 0.513 4.864 4.350 0.002 0.000 0.265 146 T C -0.032 174.643 174.700 -0.042 0.000 1.537 146 T CA -0.194 61.868 62.100 -0.064 0.000 1.530 146 T CB 0.336 69.174 68.868 -0.050 0.000 0.958 146 T HN 0.329 nan 8.240 nan 0.000 0.684 147 S N 0.000 115.679 115.700 -0.036 0.000 2.498 147 S HA 0.000 4.471 4.470 0.002 0.000 0.327 147 S CA 0.000 58.189 58.200 -0.019 0.000 1.107 147 S CB 0.000 63.185 63.200 -0.024 0.000 0.593 147 S HN 0.000 nan 8.310 nan 0.000 0.517