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 3kip_1_D DATA FIRST_RESID -1 DATA SEQUENCE QLVKKVLLIN GPNLNLLGTR XXXXYGTTSL SDIEQAAIEQ AKLKNNDSEV DATA SEQUENCE LVFQSNTEGF IIDRIHEAKR QGVGFVVINA GAYTHTSVGI RDALLGTAIP DATA SEQUENCE FIEVHITNVH QREPFRHQSY LSDKAVAVIC GLGVYGYTAA IEYALNYQ 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 -1 Q C 0.000 175.999 176.000 -0.002 0.000 1.003 -1 Q CA 0.000 55.801 55.803 -0.003 0.000 1.022 -1 Q CB 0.000 28.729 28.738 -0.015 0.000 1.108 0 L N 1.882 123.103 121.223 -0.003 0.000 2.466 0 L HA 0.349 4.689 4.340 0.000 0.000 0.257 0 L C 0.352 177.246 176.870 0.039 0.000 1.189 0 L CA -0.760 54.082 54.840 0.004 0.000 0.813 0 L CB 0.632 42.681 42.059 -0.017 0.000 1.118 0 L HN -0.168 nan 8.230 nan 0.000 0.471 1 V N 1.670 121.627 119.914 0.073 0.000 2.529 1 V HA 0.016 4.136 4.120 0.000 0.000 0.292 1 V C 0.852 176.977 176.094 0.051 0.000 1.028 1 V CA -0.105 62.252 62.300 0.096 0.000 1.074 1 V CB 0.622 32.534 31.823 0.150 0.000 0.958 1 V HN 0.695 nan 8.190 nan 0.000 0.481 2 K N 2.733 123.166 120.400 0.055 0.000 2.214 2 K HA 0.166 4.486 4.320 0.000 0.000 0.201 2 K C 0.732 177.358 176.600 0.044 0.000 1.049 2 K CA 0.549 56.859 56.287 0.038 0.000 0.978 2 K CB 0.020 32.539 32.500 0.033 0.000 0.842 2 K HN 0.524 nan 8.250 nan 0.000 0.474 3 K N 1.193 121.631 120.400 0.062 0.000 2.293 3 K HA 0.348 4.668 4.320 0.000 0.000 0.267 3 K C -1.298 175.355 176.600 0.089 0.000 1.010 3 K CA -0.296 56.028 56.287 0.062 0.000 0.875 3 K CB 1.175 33.707 32.500 0.054 0.000 1.106 3 K HN -0.270 nan 8.250 nan 0.000 0.450 4 V N 5.337 125.300 119.914 0.081 0.000 2.604 4 V HA 0.447 4.567 4.120 0.000 0.000 0.305 4 V C -1.233 174.921 176.094 0.101 0.000 1.043 4 V CA -1.053 61.315 62.300 0.112 0.000 0.888 4 V CB 1.656 33.529 31.823 0.082 0.000 0.995 4 V HN 0.650 nan 8.190 nan 0.000 0.429 5 L N 5.793 127.091 121.223 0.124 0.000 2.305 5 L HA 0.651 4.991 4.340 0.000 0.000 0.284 5 L C -0.823 176.122 176.870 0.126 0.000 1.013 5 L CA -0.331 54.571 54.840 0.102 0.000 0.819 5 L CB 1.355 43.457 42.059 0.072 0.000 1.227 5 L HN 0.639 nan 8.230 nan 0.000 0.417 6 L N 6.864 128.155 121.223 0.113 0.000 2.257 6 L HA 0.577 4.917 4.340 0.000 0.000 0.290 6 L C -0.922 176.032 176.870 0.139 0.000 1.044 6 L CA 0.298 55.212 54.840 0.124 0.000 0.810 6 L CB 0.471 42.574 42.059 0.074 0.000 1.193 6 L HN 0.564 nan 8.230 nan 0.000 0.425 7 I N 5.009 125.673 120.570 0.158 0.000 2.433 7 I HA 0.386 4.556 4.170 0.000 0.000 0.292 7 I C -0.564 175.652 176.117 0.164 0.000 1.001 7 I CA -0.554 60.859 61.300 0.188 0.000 1.119 7 I CB 1.738 39.834 38.000 0.160 0.000 1.289 7 I HN 0.647 nan 8.210 nan 0.000 0.438 8 N N 2.994 121.773 118.700 0.132 0.000 2.321 8 N HA 0.563 5.303 4.740 0.000 0.000 0.299 8 N C 0.035 175.584 175.510 0.065 0.000 1.048 8 N CA -0.350 52.760 53.050 0.099 0.000 0.836 8 N CB 2.110 40.625 38.487 0.045 0.000 1.269 8 N HN 0.714 nan 8.380 nan 0.000 0.486 9 G N 1.013 109.842 108.800 0.048 0.000 2.509 9 G HA2 0.388 4.348 3.960 0.000 0.000 0.269 9 G HA3 0.388 4.348 3.960 0.000 0.000 0.269 9 G C -2.462 172.382 174.900 -0.094 0.000 1.416 9 G CA -0.985 44.117 45.100 0.002 0.000 1.052 9 G HN 0.321 nan 8.290 nan 0.000 0.542 10 P HA 0.044 nan 4.420 nan 0.000 0.269 10 P C -0.108 177.110 177.300 -0.137 0.000 1.209 10 P CA 0.207 63.171 63.100 -0.226 0.000 0.776 10 P CB 0.808 32.252 31.700 -0.426 0.000 0.876 11 N N -0.288 118.361 118.700 -0.085 0.000 2.924 11 N HA -0.179 4.561 4.740 0.000 0.000 0.210 11 N C 1.151 176.645 175.510 -0.027 0.000 0.902 11 N CA 1.190 54.211 53.050 -0.048 0.000 1.061 11 N CB -1.807 36.655 38.487 -0.040 0.000 0.985 11 N HN 0.351 nan 8.380 nan 0.000 0.600 12 L N 2.377 123.585 121.223 -0.025 0.000 2.353 12 L HA -0.092 4.248 4.340 0.000 0.000 0.220 12 L C 2.125 178.984 176.870 -0.018 0.000 1.133 12 L CA 1.392 56.232 54.840 -0.001 0.000 0.798 12 L CB -0.444 41.628 42.059 0.022 0.000 0.922 12 L HN 0.373 nan 8.230 nan 0.000 0.445 13 N N 0.740 119.418 118.700 -0.037 0.000 2.348 13 N HA -0.220 4.520 4.740 0.000 0.000 0.185 13 N C 1.517 177.009 175.510 -0.031 0.000 1.019 13 N CA 1.360 54.385 53.050 -0.043 0.000 0.880 13 N CB -0.427 38.030 38.487 -0.050 0.000 0.965 13 N HN 0.426 nan 8.380 nan 0.000 0.437 14 L N 1.139 122.349 121.223 -0.022 0.000 2.591 14 L HA 0.233 4.573 4.340 0.000 0.000 0.228 14 L C 0.908 177.769 176.870 -0.015 0.000 1.133 14 L CA -0.277 54.552 54.840 -0.018 0.000 0.880 14 L CB -0.228 41.823 42.059 -0.014 0.000 1.033 14 L HN 0.209 nan 8.230 nan 0.000 0.450 15 L N -1.329 119.889 121.223 -0.008 0.000 2.371 15 L HA 0.624 4.964 4.340 0.000 0.000 0.272 15 L C 0.125 176.985 176.870 -0.017 0.000 1.124 15 L CA -0.214 54.624 54.840 -0.003 0.000 0.816 15 L CB 0.775 42.849 42.059 0.024 0.000 1.129 15 L HN -0.036 nan 8.230 nan 0.000 0.448 16 G N 1.384 110.168 108.800 -0.028 0.000 2.866 16 G HA2 0.449 4.409 3.960 0.000 0.000 0.318 16 G HA3 0.449 4.409 3.960 0.000 0.000 0.318 16 G C 0.266 175.125 174.900 -0.067 0.000 1.336 16 G CA -0.246 44.832 45.100 -0.038 0.000 1.067 16 G HN 0.798 nan 8.290 nan 0.000 0.515 17 T N -0.266 114.254 114.554 -0.057 0.000 3.176 17 T HA 0.326 4.677 4.350 0.000 0.000 0.263 17 T C 0.857 175.515 174.700 -0.070 0.000 1.021 17 T CA -0.304 61.759 62.100 -0.062 0.000 0.905 17 T CB 0.661 69.504 68.868 -0.042 0.000 1.057 17 T HN 0.404 nan 8.240 nan 0.000 0.558 24 G N 0.512 109.283 108.800 -0.048 0.000 2.519 24 G HA2 0.389 4.349 3.960 0.000 0.000 0.307 24 G HA3 0.389 4.349 3.960 0.000 0.000 0.307 24 G C 0.322 175.190 174.900 -0.054 0.000 1.266 24 G CA -0.274 44.792 45.100 -0.056 0.000 0.970 24 G HN 0.370 nan 8.290 nan 0.000 0.481 25 T N -1.301 113.219 114.554 -0.057 0.000 3.816 25 T HA 0.033 4.383 4.350 0.000 0.000 0.256 25 T C 0.649 175.336 174.700 -0.021 0.000 1.117 25 T CA 0.246 62.316 62.100 -0.050 0.000 0.973 25 T CB -0.951 67.887 68.868 -0.049 0.000 1.070 25 T HN 0.273 nan 8.240 nan 0.000 0.604 26 T N 3.175 117.727 114.554 -0.004 0.000 2.737 26 T HA 0.419 4.769 4.350 0.000 0.000 0.296 26 T C 0.645 175.344 174.700 -0.001 0.000 0.922 26 T CA -0.547 61.558 62.100 0.009 0.000 1.079 26 T CB 0.889 69.778 68.868 0.036 0.000 0.892 26 T HN 0.643 nan 8.240 nan 0.000 0.514 27 S N 3.341 119.032 115.700 -0.014 0.000 2.693 27 S HA 0.356 4.826 4.470 0.000 0.000 0.276 27 S C 1.340 175.917 174.600 -0.038 0.000 1.192 27 S CA -0.924 57.261 58.200 -0.025 0.000 0.994 27 S CB 0.706 63.889 63.200 -0.029 0.000 1.012 27 S HN 0.483 nan 8.310 nan 0.000 0.550 28 L N 1.999 123.193 121.223 -0.047 0.000 2.083 28 L HA 0.003 4.343 4.340 0.000 0.000 0.209 28 L C 2.666 179.482 176.870 -0.090 0.000 1.083 28 L CA 2.534 57.328 54.840 -0.077 0.000 0.752 28 L CB -1.251 40.766 42.059 -0.071 0.000 0.899 28 L HN 0.952 nan 8.230 nan 0.000 0.433 29 S N -0.844 114.817 115.700 -0.065 0.000 2.368 29 S HA -0.208 4.262 4.470 0.000 0.000 0.225 29 S C 1.719 176.283 174.600 -0.059 0.000 1.030 29 S CA 1.364 59.528 58.200 -0.060 0.000 0.999 29 S CB -0.549 62.624 63.200 -0.044 0.000 0.844 29 S HN 0.604 nan 8.310 nan 0.000 0.459 30 D N 1.634 122.005 120.400 -0.049 0.000 2.160 30 D HA -0.159 4.481 4.640 0.000 0.000 0.189 30 D C 1.886 178.147 176.300 -0.064 0.000 1.003 30 D CA 1.825 55.800 54.000 -0.041 0.000 0.846 30 D CB -0.705 40.081 40.800 -0.023 0.000 0.949 30 D HN 0.499 nan 8.370 nan 0.000 0.446 31 I N 0.895 121.400 120.570 -0.108 0.000 2.208 31 I HA -0.269 3.901 4.170 0.000 0.000 0.245 31 I C 2.362 178.360 176.117 -0.198 0.000 1.097 31 I CA 1.292 62.475 61.300 -0.195 0.000 1.363 31 I CB -0.277 37.496 38.000 -0.378 0.000 1.051 31 I HN 0.047 nan 8.210 nan 0.000 0.413 32 E N 0.115 120.214 120.200 -0.168 0.000 2.051 32 E HA -0.236 4.114 4.350 0.000 0.000 0.192 32 E C 2.298 178.857 176.600 -0.068 0.000 0.991 32 E CA 0.951 57.280 56.400 -0.118 0.000 0.799 32 E CB -0.021 29.625 29.700 -0.091 0.000 0.748 32 E HN 0.417 nan 8.360 nan 0.000 0.449 33 Q N 0.104 119.872 119.800 -0.054 0.000 2.079 33 Q HA -0.093 4.247 4.340 0.000 0.000 0.200 33 Q C 2.205 178.193 176.000 -0.021 0.000 0.974 33 Q CA 1.333 57.118 55.803 -0.030 0.000 0.840 33 Q CB -0.509 28.216 28.738 -0.022 0.000 0.898 33 Q HN 0.255 nan 8.270 nan 0.000 0.430 34 A N 1.325 124.131 122.820 -0.023 0.000 1.873 34 A HA -0.212 4.108 4.320 0.000 0.000 0.218 34 A C 2.351 179.934 177.584 -0.002 0.000 1.193 34 A CA 2.539 54.573 52.037 -0.004 0.000 0.629 34 A CB -0.983 18.021 19.000 0.006 0.000 0.826 34 A HN 0.386 nan 8.150 nan 0.000 0.447 35 A N -0.277 122.532 122.820 -0.019 0.000 1.873 35 A HA -0.159 4.161 4.320 0.000 0.000 0.218 35 A C 2.121 179.705 177.584 -0.000 0.000 1.193 35 A CA 1.808 53.841 52.037 -0.008 0.000 0.629 35 A CB -0.763 18.223 19.000 -0.023 0.000 0.826 35 A HN 0.503 nan 8.150 nan 0.000 0.447 36 I N -0.729 119.838 120.570 -0.005 0.000 2.091 36 I HA -0.300 3.870 4.170 0.000 0.000 0.239 36 I C 2.545 178.665 176.117 0.004 0.000 1.061 36 I CA 2.102 63.403 61.300 0.002 0.000 1.317 36 I CB -0.329 37.671 38.000 -0.001 0.000 1.031 36 I HN 0.357 nan 8.210 nan 0.000 0.401 37 E N 0.269 120.471 120.200 0.003 0.000 2.153 37 E HA -0.274 4.076 4.350 0.000 0.000 0.194 37 E C 2.072 178.678 176.600 0.010 0.000 0.988 37 E CA 1.143 57.547 56.400 0.007 0.000 0.811 37 E CB -0.147 29.558 29.700 0.007 0.000 0.746 37 E HN 0.431 nan 8.360 nan 0.000 0.466 38 Q N -0.462 119.345 119.800 0.012 0.000 2.045 38 Q HA -0.260 4.080 4.340 0.000 0.000 0.206 38 Q C 2.027 178.033 176.000 0.009 0.000 0.991 38 Q CA 2.062 57.874 55.803 0.015 0.000 0.851 38 Q CB -0.284 28.463 28.738 0.016 0.000 0.911 38 Q HN 0.350 nan 8.270 nan 0.000 0.418 39 A N 1.148 123.972 122.820 0.007 0.000 1.855 39 A HA -0.205 4.115 4.320 0.000 0.000 0.215 39 A C 1.923 179.511 177.584 0.006 0.000 1.191 39 A CA 1.792 53.832 52.037 0.005 0.000 0.613 39 A CB -0.501 18.504 19.000 0.007 0.000 0.829 39 A HN 0.415 nan 8.150 nan 0.000 0.442 40 K N -0.507 119.898 120.400 0.007 0.000 2.152 40 K HA -0.059 4.261 4.320 0.000 0.000 0.206 40 K C 0.518 177.122 176.600 0.007 0.000 1.048 40 K CA 0.645 56.936 56.287 0.007 0.000 0.933 40 K CB -0.370 32.134 32.500 0.007 0.000 0.721 40 K HN 0.259 nan 8.250 nan 0.000 0.447 41 L N 1.651 122.879 121.223 0.008 0.000 2.930 41 L HA 0.011 4.351 4.340 0.000 0.000 0.250 41 L C 0.506 177.380 176.870 0.007 0.000 1.320 41 L CA 1.155 56.000 54.840 0.008 0.000 1.163 41 L CB -0.581 41.485 42.059 0.012 0.000 1.542 41 L HN 0.061 nan 8.230 nan 0.000 0.428 42 K N -0.596 119.807 120.400 0.005 0.000 2.520 42 K HA 0.204 4.524 4.320 0.000 0.000 0.206 42 K C 0.724 177.325 176.600 0.002 0.000 1.122 42 K CA -0.209 56.080 56.287 0.002 0.000 1.045 42 K CB 0.536 33.035 32.500 -0.001 0.000 0.932 42 K HN 0.152 nan 8.250 nan 0.000 0.571 43 N N 1.978 120.680 118.700 0.003 0.000 2.895 43 N HA -0.210 4.530 4.740 0.000 0.000 0.237 43 N C 0.063 175.574 175.510 0.003 0.000 0.934 43 N CA 1.668 54.720 53.050 0.003 0.000 0.984 43 N CB -0.653 37.836 38.487 0.002 0.000 1.089 43 N HN 0.461 nan 8.380 nan 0.000 0.604 44 N N 0.277 118.978 118.700 0.003 0.000 2.365 44 N HA 0.077 4.817 4.740 0.000 0.000 0.257 44 N C -0.842 174.670 175.510 0.005 0.000 1.287 44 N CA 0.300 53.352 53.050 0.003 0.000 0.882 44 N CB -0.064 38.423 38.487 0.001 0.000 1.250 44 N HN 0.084 nan 8.380 nan 0.000 0.507 45 D N -0.235 120.169 120.400 0.006 0.000 2.800 45 D HA -0.134 4.506 4.640 0.000 0.000 0.232 45 D C -0.826 175.480 176.300 0.011 0.000 1.137 45 D CA 0.787 54.792 54.000 0.008 0.000 0.718 45 D CB -1.645 39.161 40.800 0.009 0.000 1.084 45 D HN 0.470 nan 8.370 nan 0.000 0.432 46 S N 0.112 115.817 115.700 0.009 0.000 2.669 46 S HA 0.553 5.023 4.470 0.000 0.000 0.270 46 S C 0.251 174.860 174.600 0.014 0.000 1.225 46 S CA -0.555 57.652 58.200 0.012 0.000 0.991 46 S CB 2.856 66.059 63.200 0.005 0.000 0.987 46 S HN 0.336 nan 8.310 nan 0.000 0.552 47 E N -0.326 119.886 120.200 0.019 0.000 2.372 47 E HA 0.488 4.838 4.350 0.000 0.000 0.279 47 E C -2.109 174.507 176.600 0.027 0.000 0.946 47 E CA -0.525 55.888 56.400 0.021 0.000 0.769 47 E CB 1.815 31.529 29.700 0.023 0.000 1.230 47 E HN 0.348 nan 8.360 nan 0.000 0.442 48 V N 4.526 124.456 119.914 0.025 0.000 2.384 48 V HA 0.380 4.500 4.120 0.000 0.000 0.287 48 V C -0.205 175.911 176.094 0.036 0.000 1.020 48 V CA -0.533 61.787 62.300 0.033 0.000 0.850 48 V CB 1.186 33.025 31.823 0.027 0.000 0.987 48 V HN 0.574 nan 8.190 nan 0.000 0.436 49 L N 5.879 127.130 121.223 0.048 0.000 2.357 49 L HA 0.690 5.030 4.340 0.000 0.000 0.273 49 L C -0.175 176.736 176.870 0.068 0.000 1.080 49 L CA -0.602 54.269 54.840 0.052 0.000 0.803 49 L CB 1.728 43.816 42.059 0.049 0.000 1.174 49 L HN 0.572 nan 8.230 nan 0.000 0.443 50 V N -0.498 119.462 119.914 0.078 0.000 2.680 50 V HA 0.657 4.777 4.120 0.000 0.000 0.309 50 V C -1.110 175.095 176.094 0.184 0.000 1.052 50 V CA -0.712 61.642 62.300 0.090 0.000 0.908 50 V CB 1.834 33.674 31.823 0.028 0.000 1.001 50 V HN 0.554 nan 8.190 nan 0.000 0.431 51 F N 2.644 122.594 119.950 0.000 0.000 2.581 51 F HA 0.731 5.258 4.527 0.000 0.000 0.311 51 F C -0.716 175.092 175.800 0.013 0.000 1.113 51 F CA -0.162 57.843 58.000 0.008 0.000 0.935 51 F CB 2.168 41.178 39.000 0.015 0.000 1.232 51 F HN 0.821 nan 8.300 nan 0.000 0.445 52 Q N 3.624 122.981 119.800 -0.739 0.000 2.379 52 Q HA 0.625 4.965 4.340 0.000 0.000 0.278 52 Q C -1.930 173.657 176.000 -0.689 0.000 1.068 52 Q CA -0.419 55.088 55.803 -0.493 0.000 0.816 52 Q CB 2.502 31.102 28.738 -0.230 0.000 1.387 52 Q HN 0.780 nan 8.270 nan 0.000 0.413 53 S N 1.928 117.461 115.700 -0.278 0.000 2.537 53 S HA 0.396 4.866 4.470 0.000 0.000 0.271 53 S C -0.299 174.318 174.600 0.029 0.000 1.148 53 S CA -0.468 57.684 58.200 -0.080 0.000 0.868 53 S CB 0.979 64.270 63.200 0.151 0.000 1.115 53 S HN 0.695 nan 8.310 nan 0.000 0.461 54 N N 1.306 120.023 118.700 0.029 0.000 2.416 54 N HA 0.050 4.790 4.740 0.000 0.000 0.177 54 N C 0.047 175.626 175.510 0.115 0.000 1.036 54 N CA 0.676 53.740 53.050 0.023 0.000 0.901 54 N CB 0.066 38.548 38.487 -0.007 0.000 0.976 54 N HN 0.506 nan 8.380 nan 0.000 0.444 55 T N 1.183 115.769 114.554 0.054 0.000 2.728 55 T HA 0.075 4.425 4.350 0.000 0.000 0.296 55 T C 1.241 175.928 174.700 -0.021 0.000 0.940 55 T CA -0.353 61.671 62.100 -0.126 0.000 1.013 55 T CB 2.243 70.667 68.868 -0.740 0.000 0.912 55 T HN 0.135 nan 8.240 nan 0.000 0.484 56 E N 3.540 123.677 120.200 -0.105 0.000 2.055 56 E HA -0.237 4.113 4.350 0.000 0.000 0.209 56 E C 2.354 178.857 176.600 -0.160 0.000 1.036 56 E CA 1.856 58.059 56.400 -0.327 0.000 0.849 56 E CB -0.437 28.865 29.700 -0.664 0.000 0.767 56 E HN 0.859 nan 8.360 nan 0.000 0.461 57 G N 0.442 109.134 108.800 -0.179 0.000 2.556 57 G HA2 -0.290 3.670 3.960 0.000 0.000 0.220 57 G HA3 -0.290 3.670 3.960 0.000 0.000 0.220 57 G C 1.302 176.296 174.900 0.157 0.000 1.156 57 G CA 1.264 46.332 45.100 -0.053 0.000 0.766 57 G HN 0.248 nan 8.290 nan 0.000 0.583 58 F N 0.966 120.916 119.950 -0.001 0.000 2.126 58 F HA 0.033 4.560 4.527 0.000 0.000 0.299 58 F C 2.740 178.558 175.800 0.029 0.000 1.096 58 F CA -0.027 58.003 58.000 0.049 0.000 1.255 58 F CB -1.063 38.037 39.000 0.167 0.000 0.997 58 F HN 0.125 nan 8.300 nan 0.000 0.479 59 I N -0.376 120.367 120.570 0.287 0.000 2.286 59 I HA -0.294 3.876 4.170 0.000 0.000 0.248 59 I C 2.394 178.471 176.117 -0.067 0.000 1.115 59 I CA 1.278 62.676 61.300 0.165 0.000 1.392 59 I CB -0.457 37.668 38.000 0.208 0.000 1.065 59 I HN 0.050 nan 8.210 nan 0.000 0.418 60 I N 0.473 120.978 120.570 -0.107 0.000 2.353 60 I HA -0.259 3.911 4.170 0.000 0.000 0.248 60 I C 2.050 177.875 176.117 -0.487 0.000 1.119 60 I CA 1.196 62.340 61.300 -0.259 0.000 1.417 60 I CB -0.366 37.496 38.000 -0.229 0.000 1.078 60 I HN 0.206 nan 8.210 nan 0.000 0.421 61 D N 0.527 120.733 120.400 -0.323 0.000 2.117 61 D HA -0.209 4.431 4.640 0.000 0.000 0.197 61 D C 2.193 178.300 176.300 -0.321 0.000 0.987 61 D CA 1.059 54.858 54.000 -0.335 0.000 0.829 61 D CB -0.235 40.473 40.800 -0.152 0.000 0.961 61 D HN 0.083 nan 8.370 nan 0.000 0.460 62 R N 1.024 121.303 120.500 -0.368 0.000 2.081 62 R HA -0.041 4.299 4.340 0.000 0.000 0.235 62 R C 2.299 178.427 176.300 -0.287 0.000 1.131 62 R CA 0.873 56.682 56.100 -0.485 0.000 0.960 62 R CB -0.847 28.821 30.300 -1.053 0.000 0.856 62 R HN 0.208 nan 8.270 nan 0.000 0.436 63 I N -0.533 119.902 120.570 -0.225 0.000 2.226 63 I HA -0.317 3.853 4.170 0.000 0.000 0.245 63 I C 2.035 178.170 176.117 0.028 0.000 1.100 63 I CA 1.791 63.035 61.300 -0.095 0.000 1.374 63 I CB -0.458 37.500 38.000 -0.070 0.000 1.057 63 I HN 0.373 nan 8.210 nan 0.000 0.413 64 H N -0.100 118.917 119.070 -0.089 0.000 2.290 64 H HA -0.244 4.313 4.556 0.000 0.000 0.298 64 H C 2.226 177.512 175.328 -0.069 0.000 1.087 64 H CA 1.325 57.332 56.048 -0.067 0.000 1.291 64 H CB -0.095 29.634 29.762 -0.056 0.000 1.369 64 H HN 0.240 nan 8.280 nan 0.000 0.492 65 E N 1.473 121.685 120.200 0.019 0.000 2.130 65 E HA -0.212 4.138 4.350 0.000 0.000 0.196 65 E C 2.305 178.890 176.600 -0.026 0.000 0.998 65 E CA 1.292 57.675 56.400 -0.028 0.000 0.806 65 E CB -0.291 29.357 29.700 -0.087 0.000 0.738 65 E HN 0.456 nan 8.360 nan 0.000 0.459 66 A N 0.410 123.208 122.820 -0.036 0.000 1.908 66 A HA -0.225 4.095 4.320 0.000 0.000 0.218 66 A C 2.158 179.744 177.584 0.004 0.000 1.181 66 A CA 2.122 54.147 52.037 -0.020 0.000 0.627 66 A CB -0.620 18.365 19.000 -0.024 0.000 0.818 66 A HN 0.218 nan 8.150 nan 0.000 0.445 67 K N 0.033 120.440 120.400 0.011 0.000 2.057 67 K HA -0.069 4.251 4.320 0.000 0.000 0.207 67 K C 2.111 178.716 176.600 0.007 0.000 1.049 67 K CA 1.610 57.904 56.287 0.012 0.000 0.931 67 K CB -0.344 32.160 32.500 0.008 0.000 0.714 67 K HN 0.433 nan 8.250 nan 0.000 0.440 68 R N 0.057 120.560 120.500 0.005 0.000 2.105 68 R HA -0.130 4.211 4.340 0.000 0.000 0.239 68 R C 2.183 178.485 176.300 0.003 0.000 1.135 68 R CA 1.892 57.993 56.100 0.002 0.000 0.967 68 R CB -0.131 30.169 30.300 -0.000 0.000 0.861 68 R HN 0.414 nan 8.270 nan 0.000 0.442 69 Q N -1.100 118.702 119.800 0.004 0.000 2.451 69 Q HA 0.076 4.416 4.340 0.000 0.000 0.206 69 Q C 0.700 176.709 176.000 0.015 0.000 0.947 69 Q CA 0.471 56.278 55.803 0.007 0.000 0.937 69 Q CB 0.899 29.639 28.738 0.004 0.000 1.025 69 Q HN 0.553 nan 8.270 nan 0.000 0.511 70 G N 0.853 109.665 108.800 0.019 0.000 2.147 70 G HA2 -0.252 3.708 3.960 0.000 0.000 0.244 70 G HA3 -0.252 3.708 3.960 0.000 0.000 0.244 70 G C 0.134 175.059 174.900 0.041 0.000 1.005 70 G CA 0.001 45.118 45.100 0.028 0.000 0.713 70 G HN 0.218 nan 8.290 nan 0.000 0.515 71 V N 0.355 120.294 119.914 0.041 0.000 2.557 71 V HA 0.358 4.478 4.120 0.000 0.000 0.301 71 V C 1.852 177.993 176.094 0.078 0.000 1.026 71 V CA 1.480 63.816 62.300 0.061 0.000 1.137 71 V CB 1.109 32.964 31.823 0.052 0.000 0.917 71 V HN 0.662 nan 8.190 nan 0.000 0.484 72 G N 3.903 112.773 108.800 0.117 0.000 2.939 72 G HA2 0.171 4.131 3.960 0.000 0.000 0.210 72 G HA3 0.171 4.131 3.960 0.000 0.000 0.210 72 G C -0.157 174.874 174.900 0.219 0.000 1.160 72 G CA 0.212 45.405 45.100 0.155 0.000 0.770 72 G HN 0.491 nan 8.290 nan 0.000 0.543 73 F N -0.498 119.466 119.950 0.024 0.000 2.654 73 F HA 0.475 5.002 4.527 0.000 0.000 0.314 73 F C -1.244 174.577 175.800 0.034 0.000 1.116 73 F CA -0.888 57.112 58.000 0.000 0.000 1.017 73 F CB 1.938 40.917 39.000 -0.036 0.000 1.285 73 F HN -0.174 nan 8.300 nan 0.000 0.448 74 V N 5.261 125.288 119.914 0.189 0.000 2.459 74 V HA 0.520 4.640 4.120 0.000 0.000 0.295 74 V C -0.824 175.495 176.094 0.375 0.000 1.029 74 V CA -0.823 61.616 62.300 0.232 0.000 0.874 74 V CB 1.737 33.612 31.823 0.087 0.000 0.985 74 V HN 0.499 nan 8.190 nan 0.000 0.438 75 V N 6.789 126.892 119.914 0.315 0.000 2.333 75 V HA 0.477 4.597 4.120 0.000 0.000 0.274 75 V C -0.197 176.021 176.094 0.207 0.000 1.028 75 V CA -0.286 62.179 62.300 0.274 0.000 0.851 75 V CB 1.368 33.331 31.823 0.234 0.000 1.000 75 V HN 0.730 nan 8.190 nan 0.000 0.456 76 I N 4.957 125.623 120.570 0.161 0.000 2.433 76 I HA 0.517 4.687 4.170 0.000 0.000 0.292 76 I C -0.309 175.824 176.117 0.026 0.000 1.001 76 I CA -0.368 60.986 61.300 0.090 0.000 1.119 76 I CB 1.540 39.531 38.000 -0.014 0.000 1.289 76 I HN 0.551 nan 8.210 nan 0.000 0.438 77 N N 6.365 125.106 118.700 0.067 0.000 2.699 77 N HA 0.338 5.078 4.740 0.000 0.000 0.232 77 N C 0.247 175.758 175.510 0.002 0.000 1.027 77 N CA -0.207 52.826 53.050 -0.029 0.000 0.920 77 N CB 1.659 40.197 38.487 0.086 0.000 1.148 77 N HN 0.751 nan 8.380 nan 0.000 0.509 78 A N 2.377 125.172 122.820 -0.041 0.000 2.255 78 A HA 0.301 4.621 4.320 0.000 0.000 0.206 78 A C 1.480 179.064 177.584 -0.000 0.000 1.193 78 A CA 0.573 52.624 52.037 0.023 0.000 0.794 78 A CB -0.944 18.083 19.000 0.045 0.000 0.794 78 A HN 0.846 nan 8.150 nan 0.000 0.481 79 G N -0.243 108.559 108.800 0.005 0.000 2.661 79 G HA2 -0.218 3.742 3.960 0.000 0.000 0.327 79 G HA3 -0.218 3.742 3.960 0.000 0.000 0.327 79 G C 1.517 176.437 174.900 0.033 0.000 1.320 79 G CA 1.577 46.693 45.100 0.026 0.000 0.997 79 G HN 1.466 nan 8.290 nan 0.000 0.543 80 A N -1.886 120.924 122.820 -0.016 0.000 1.940 80 A HA 0.019 4.339 4.320 0.000 0.000 0.219 80 A C 2.210 179.893 177.584 0.166 0.000 1.176 80 A CA 2.591 54.698 52.037 0.116 0.000 0.631 80 A CB -0.591 18.418 19.000 0.016 0.000 0.814 80 A HN 0.844 nan 8.150 nan 0.000 0.446 81 Y N 1.135 121.483 120.300 0.080 0.000 2.465 81 Y HA -0.126 4.424 4.550 0.000 0.000 0.289 81 Y C 2.685 178.597 175.900 0.020 0.000 1.150 81 Y CA 0.914 59.046 58.100 0.054 0.000 1.293 81 Y CB -1.770 36.705 38.460 0.025 0.000 0.977 81 Y HN 0.304 nan 8.280 nan 0.000 0.556 82 T N -1.030 113.537 114.554 0.022 0.000 2.803 82 T HA -0.177 4.173 4.350 0.000 0.000 0.269 82 T C 1.304 175.932 174.700 -0.120 0.000 1.052 82 T CA 1.762 63.786 62.100 -0.128 0.000 1.136 82 T CB -0.221 68.451 68.868 -0.327 0.000 0.864 82 T HN 0.538 nan 8.240 nan 0.000 0.467 83 H N 0.071 119.302 119.070 0.269 0.000 2.592 83 H HA 0.207 4.763 4.556 0.000 0.000 0.265 83 H C 2.322 177.839 175.328 0.314 0.000 0.955 83 H CA 1.454 57.635 56.048 0.222 0.000 1.175 83 H CB 0.195 30.113 29.762 0.260 0.000 1.433 83 H HN 0.540 nan 8.280 nan 0.000 0.537 84 T N -3.386 111.437 114.554 0.448 0.000 2.969 84 T HA 0.097 4.447 4.350 0.000 0.000 0.258 84 T C 0.954 175.781 174.700 0.213 0.000 0.962 84 T CA -0.210 62.120 62.100 0.384 0.000 0.903 84 T CB -0.021 69.008 68.868 0.267 0.000 1.177 84 T HN 0.004 nan 8.240 nan 0.000 0.511 85 S N 1.870 117.669 115.700 0.164 0.000 2.955 85 S HA 0.407 4.877 4.470 0.000 0.000 0.294 85 S C 1.296 175.749 174.600 -0.245 0.000 1.198 85 S CA -0.532 57.614 58.200 -0.089 0.000 1.008 85 S CB -0.183 62.943 63.200 -0.123 0.000 1.279 85 S HN 0.300 nan 8.310 nan 0.000 0.508 86 V N 4.894 124.484 119.914 -0.540 0.000 2.407 86 V HA -0.111 4.009 4.120 0.000 0.000 0.248 86 V C 2.654 178.602 176.094 -0.243 0.000 1.055 86 V CA 2.251 64.231 62.300 -0.533 0.000 1.049 86 V CB -1.202 30.269 31.823 -0.586 0.000 0.662 86 V HN 0.818 nan 8.190 nan 0.000 0.455 87 G N -0.013 108.664 108.800 -0.205 0.000 2.440 87 G HA2 -0.228 3.732 3.960 0.000 0.000 0.218 87 G HA3 -0.228 3.732 3.960 0.000 0.000 0.218 87 G C 1.571 176.401 174.900 -0.118 0.000 1.154 87 G CA 1.048 46.064 45.100 -0.141 0.000 0.767 87 G HN 0.503 nan 8.290 nan 0.000 0.552 88 I N 0.388 120.876 120.570 -0.137 0.000 2.252 88 I HA -0.147 4.023 4.170 0.000 0.000 0.245 88 I C 2.841 178.885 176.117 -0.121 0.000 1.102 88 I CA 1.287 62.515 61.300 -0.120 0.000 1.385 88 I CB -0.241 37.696 38.000 -0.104 0.000 1.064 88 I HN 0.153 nan 8.210 nan 0.000 0.414 89 R N 1.115 121.557 120.500 -0.097 0.000 2.091 89 R HA -0.232 4.108 4.340 0.000 0.000 0.238 89 R C 1.514 177.794 176.300 -0.035 0.000 1.136 89 R CA 2.273 58.340 56.100 -0.056 0.000 0.959 89 R CB -0.337 29.980 30.300 0.027 0.000 0.856 89 R HN 0.256 nan 8.270 nan 0.000 0.437 90 D N 0.080 120.455 120.400 -0.042 0.000 2.269 90 D HA 0.011 4.651 4.640 0.000 0.000 0.208 90 D C 1.563 177.865 176.300 0.003 0.000 0.963 90 D CA 1.173 55.162 54.000 -0.017 0.000 0.864 90 D CB 0.163 40.944 40.800 -0.031 0.000 0.936 90 D HN 0.436 nan 8.370 nan 0.000 0.505 91 A N -0.058 122.765 122.820 0.004 0.000 1.930 91 A HA 0.005 4.325 4.320 0.000 0.000 0.215 91 A C 2.185 179.783 177.584 0.025 0.000 1.176 91 A CA 0.487 52.567 52.037 0.072 0.000 0.632 91 A CB -0.489 18.572 19.000 0.102 0.000 0.819 91 A HN 0.175 nan 8.150 nan 0.000 0.445 92 L N -0.330 120.865 121.223 -0.046 0.000 2.017 92 L HA -0.173 4.167 4.340 0.000 0.000 0.208 92 L C 2.553 179.447 176.870 0.040 0.000 1.073 92 L CA 1.096 55.909 54.840 -0.045 0.000 0.745 92 L CB -0.616 41.314 42.059 -0.216 0.000 0.894 92 L HN 0.358 nan 8.230 nan 0.000 0.432 93 L N -0.383 120.872 121.223 0.054 0.000 2.042 93 L HA -0.177 4.163 4.340 0.000 0.000 0.210 93 L C 2.694 179.578 176.870 0.023 0.000 1.076 93 L CA 1.551 56.425 54.840 0.058 0.000 0.749 93 L CB -1.361 40.732 42.059 0.056 0.000 0.893 93 L HN 0.372 nan 8.230 nan 0.000 0.432 94 G N -0.312 108.492 108.800 0.007 0.000 2.442 94 G HA2 -0.276 3.684 3.960 0.000 0.000 0.219 94 G HA3 -0.276 3.684 3.960 0.000 0.000 0.219 94 G C 1.536 176.413 174.900 -0.038 0.000 1.141 94 G CA 1.415 46.500 45.100 -0.024 0.000 0.763 94 G HN 0.487 nan 8.290 nan 0.000 0.554 95 T N -2.866 111.677 114.554 -0.018 0.000 3.086 95 T HA 0.509 4.859 4.350 0.000 0.000 0.250 95 T C 1.411 176.111 174.700 -0.000 0.000 1.074 95 T CA 0.950 63.039 62.100 -0.018 0.000 0.988 95 T CB 0.168 69.038 68.868 0.004 0.000 0.988 95 T HN 1.396 nan 8.240 nan 0.000 0.530 96 A N 0.767 123.594 122.820 0.011 0.000 2.687 96 A HA -0.121 4.199 4.320 0.000 0.000 0.299 96 A C 0.164 177.756 177.584 0.013 0.000 1.497 96 A CA 0.506 52.555 52.037 0.019 0.000 0.751 96 A CB -2.715 16.294 19.000 0.015 0.000 1.048 96 A HN 0.730 nan 8.150 nan 0.000 0.464 97 I N 1.497 122.073 120.570 0.010 0.000 2.336 97 I HA 0.370 4.540 4.170 0.000 0.000 0.292 97 I C -1.534 174.527 176.117 -0.094 0.000 0.991 97 I CA -2.308 58.975 61.300 -0.029 0.000 1.227 97 I CB 1.456 39.447 38.000 -0.015 0.000 1.366 97 I HN 0.211 nan 8.210 nan 0.000 0.466 98 P HA 0.305 nan 4.420 nan 0.000 0.274 98 P C -1.122 175.665 177.300 -0.854 0.000 1.256 98 P CA -0.086 62.662 63.100 -0.587 0.000 0.795 98 P CB 0.698 31.895 31.700 -0.838 0.000 1.038 99 F N -1.657 117.807 119.950 -0.810 0.000 2.665 99 F HA 0.654 5.181 4.527 0.000 0.000 0.308 99 F C -1.652 174.065 175.800 -0.138 0.000 1.112 99 F CA -1.256 56.464 58.000 -0.467 0.000 0.972 99 F CB 0.842 39.712 39.000 -0.217 0.000 1.295 99 F HN 0.033 nan 8.300 nan 0.000 0.440 100 I N 2.114 122.848 120.570 0.274 0.000 2.441 100 I HA 0.318 4.488 4.170 0.000 0.000 0.295 100 I C -0.590 175.656 176.117 0.215 0.000 0.994 100 I CA -0.730 60.659 61.300 0.149 0.000 1.144 100 I CB 1.995 40.081 38.000 0.144 0.000 1.314 100 I HN 0.772 nan 8.210 nan 0.000 0.445 101 E N 5.798 126.077 120.200 0.132 0.000 2.167 101 E HA 0.411 4.761 4.350 0.000 0.000 0.284 101 E C -1.471 175.042 176.600 -0.145 0.000 1.016 101 E CA -0.466 55.957 56.400 0.039 0.000 0.817 101 E CB 1.326 31.067 29.700 0.068 0.000 1.080 101 E HN 0.330 nan 8.360 nan 0.000 0.397 102 V N 5.351 125.108 119.914 -0.262 0.000 2.581 102 V HA 0.305 4.425 4.120 0.000 0.000 0.303 102 V C -0.457 175.302 176.094 -0.560 0.000 1.041 102 V CA -0.737 61.331 62.300 -0.387 0.000 0.907 102 V CB 1.725 33.225 31.823 -0.537 0.000 0.994 102 V HN 0.698 nan 8.190 nan 0.000 0.442 103 H N 4.314 123.272 119.070 -0.187 0.000 2.609 103 H HA 0.454 5.011 4.556 0.000 0.000 0.344 103 H C 0.699 175.941 175.328 -0.144 0.000 1.040 103 H CA -0.494 55.470 56.048 -0.141 0.000 1.216 103 H CB 2.255 31.960 29.762 -0.094 0.000 1.529 103 H HN 0.495 nan 8.280 nan 0.000 0.519 104 I N 1.383 121.960 120.570 0.012 0.000 2.226 104 I HA -0.182 3.988 4.170 0.000 0.000 0.245 104 I C 1.444 177.589 176.117 0.046 0.000 1.100 104 I CA 1.316 62.631 61.300 0.024 0.000 1.374 104 I CB 0.141 38.202 38.000 0.100 0.000 1.057 104 I HN 0.517 nan 8.210 nan 0.000 0.413 105 T N -2.391 112.191 114.554 0.046 0.000 2.949 105 T HA 0.200 4.550 4.350 0.000 0.000 0.287 105 T C -0.090 174.595 174.700 -0.024 0.000 1.034 105 T CA -0.836 61.273 62.100 0.016 0.000 1.018 105 T CB 1.427 70.301 68.868 0.009 0.000 1.135 105 T HN 0.156 nan 8.240 nan 0.000 0.532 106 N N 1.282 119.957 118.700 -0.043 0.000 2.415 106 N HA 0.162 4.902 4.740 0.000 0.000 0.250 106 N C 1.567 176.961 175.510 -0.194 0.000 1.127 106 N CA -0.546 52.454 53.050 -0.083 0.000 0.945 106 N CB 0.760 39.228 38.487 -0.031 0.000 1.196 106 N HN 0.604 nan 8.380 nan 0.000 0.499 107 V N 1.683 121.378 119.914 -0.364 0.000 2.720 107 V HA -0.182 3.938 4.120 0.000 0.000 0.256 107 V C 1.646 177.398 176.094 -0.570 0.000 1.082 107 V CA 1.162 63.169 62.300 -0.488 0.000 1.101 107 V CB -0.856 30.555 31.823 -0.688 0.000 0.693 107 V HN 0.741 nan 8.190 nan 0.000 0.479 108 H N 0.645 119.501 119.070 -0.358 0.000 2.521 108 H HA 0.003 4.559 4.556 0.000 0.000 0.286 108 H C 2.207 177.334 175.328 -0.336 0.000 1.034 108 H CA 1.643 57.355 56.048 -0.561 0.000 1.278 108 H CB -0.021 29.507 29.762 -0.390 0.000 1.386 108 H HN 0.601 nan 8.280 nan 0.000 0.567 109 Q N 0.233 119.955 119.800 -0.130 0.000 2.435 109 Q HA 0.030 4.370 4.340 0.000 0.000 0.207 109 Q C 0.922 176.904 176.000 -0.030 0.000 0.956 109 Q CA 0.380 56.151 55.803 -0.052 0.000 0.917 109 Q CB 0.579 29.287 28.738 -0.050 0.000 0.997 109 Q HN 0.362 nan 8.270 nan 0.000 0.497 110 R N 0.164 120.633 120.500 -0.053 0.000 2.751 110 R HA 0.231 4.571 4.340 0.000 0.000 0.217 110 R C -0.412 175.849 176.300 -0.065 0.000 1.436 110 R CA -0.742 55.309 56.100 -0.082 0.000 1.006 110 R CB 0.500 30.692 30.300 -0.180 0.000 2.065 110 R HN -0.027 nan 8.270 nan 0.000 0.525 111 E N 1.695 121.730 120.200 -0.275 0.000 2.384 111 E HA 0.004 4.354 4.350 0.000 0.000 0.266 111 E C -1.898 174.396 176.600 -0.509 0.000 1.012 111 E CA -0.985 55.193 56.400 -0.371 0.000 0.901 111 E CB 0.403 29.800 29.700 -0.504 0.000 0.967 111 E HN 0.251 nan 8.360 nan 0.000 0.435 112 P HA -0.249 nan 4.420 nan 0.000 0.218 112 P C 0.833 177.856 177.300 -0.462 0.000 1.152 112 P CA 1.191 63.756 63.100 -0.891 0.000 0.857 112 P CB -0.082 31.343 31.700 -0.458 0.000 0.787 113 F N -0.852 118.964 119.950 -0.222 0.000 2.449 113 F HA -0.058 4.469 4.527 0.000 0.000 0.299 113 F C 1.619 177.282 175.800 -0.228 0.000 1.092 113 F CA 0.843 58.742 58.000 -0.170 0.000 1.446 113 F CB -1.113 37.807 39.000 -0.134 0.000 1.084 113 F HN -0.193 nan 8.300 nan 0.000 0.567 114 R N -0.336 119.765 120.500 -0.664 0.000 2.317 114 R HA 0.095 4.435 4.340 0.000 0.000 0.208 114 R C 1.435 177.651 176.300 -0.141 0.000 0.914 114 R CA 0.379 56.051 56.100 -0.713 0.000 1.060 114 R CB -0.508 29.321 30.300 -0.785 0.000 1.015 114 R HN 0.566 nan 8.270 nan 0.000 0.498 115 H N 0.164 119.114 119.070 -0.200 0.000 2.529 115 H HA 0.045 4.601 4.556 0.000 0.000 0.277 115 H C 0.119 175.485 175.328 0.064 0.000 0.999 115 H CA 0.257 56.288 56.048 -0.028 0.000 1.256 115 H CB 0.509 30.292 29.762 0.036 0.000 1.402 115 H HN 0.045 nan 8.280 nan 0.000 0.566 116 Q N 1.306 121.220 119.800 0.189 0.000 2.256 116 Q HA 0.360 4.700 4.340 0.000 0.000 0.257 116 Q C -0.377 175.711 176.000 0.147 0.000 0.936 116 Q CA -0.360 55.513 55.803 0.116 0.000 0.903 116 Q CB 2.719 31.473 28.738 0.027 0.000 1.263 116 Q HN 0.032 nan 8.270 nan 0.000 0.440 117 S N 1.093 116.813 115.700 0.033 0.000 2.568 117 S HA 0.523 4.993 4.470 0.000 0.000 0.293 117 S C -0.720 173.825 174.600 -0.092 0.000 1.089 117 S CA -0.442 57.767 58.200 0.016 0.000 0.945 117 S CB 0.660 63.920 63.200 0.101 0.000 1.077 117 S HN 0.528 nan 8.310 nan 0.000 0.485 118 Y N 2.958 123.315 120.300 0.095 0.000 2.493 118 Y HA 0.407 4.957 4.550 0.000 0.000 0.275 118 Y C 1.125 177.081 175.900 0.094 0.000 1.183 118 Y CA 0.046 58.196 58.100 0.084 0.000 1.258 118 Y CB 0.105 38.600 38.460 0.059 0.000 1.108 118 Y HN 0.488 nan 8.280 nan 0.000 0.521 119 L N -2.470 118.896 121.223 0.237 0.000 2.467 119 L HA 0.012 4.352 4.340 0.000 0.000 0.213 119 L C 2.113 179.152 176.870 0.282 0.000 1.053 119 L CA 0.402 55.418 54.840 0.294 0.000 0.847 119 L CB -0.409 41.797 42.059 0.245 0.000 1.075 119 L HN -0.036 nan 8.230 nan 0.000 0.479 120 S N 1.121 116.928 115.700 0.179 0.000 2.380 120 S HA -0.221 4.249 4.470 0.000 0.000 0.229 120 S C 1.504 176.143 174.600 0.065 0.000 1.043 120 S CA 1.975 60.242 58.200 0.113 0.000 1.038 120 S CB -0.517 62.745 63.200 0.103 0.000 0.872 120 S HN 0.610 nan 8.310 nan 0.000 0.456 121 D N 0.613 121.062 120.400 0.083 0.000 2.317 121 D HA -0.075 4.565 4.640 0.000 0.000 0.211 121 D C 1.232 177.553 176.300 0.035 0.000 0.966 121 D CA 0.671 54.702 54.000 0.052 0.000 0.876 121 D CB -0.073 40.763 40.800 0.061 0.000 0.927 121 D HN 0.303 nan 8.370 nan 0.000 0.519 122 K N 0.262 120.701 120.400 0.065 0.000 2.355 122 K HA 0.306 4.626 4.320 0.000 0.000 0.198 122 K C 0.836 177.259 176.600 -0.295 0.000 1.039 122 K CA -0.136 56.157 56.287 0.010 0.000 1.075 122 K CB 1.139 33.736 32.500 0.162 0.000 0.870 122 K HN 0.115 nan 8.250 nan 0.000 0.540 123 A N 1.292 123.875 122.820 -0.394 0.000 2.466 123 A HA 0.133 4.453 4.320 0.000 0.000 0.238 123 A C 1.688 178.940 177.584 -0.554 0.000 1.074 123 A CA -0.166 51.317 52.037 -0.923 0.000 0.774 123 A CB 0.410 19.176 19.000 -0.390 0.000 1.015 123 A HN -0.074 nan 8.150 nan 0.000 0.498 124 V N 1.358 120.932 119.914 -0.567 0.000 2.223 124 V HA 0.065 4.185 4.120 0.000 0.000 0.244 124 V C 1.455 177.427 176.094 -0.204 0.000 1.045 124 V CA 2.356 64.508 62.300 -0.247 0.000 1.000 124 V CB -1.037 30.735 31.823 -0.085 0.000 0.635 124 V HN 1.121 nan 8.190 nan 0.000 0.445 125 A N -1.094 121.589 122.820 -0.229 0.000 2.479 125 A HA 0.736 5.056 4.320 0.000 0.000 0.296 125 A C -1.290 176.220 177.584 -0.124 0.000 1.121 125 A CA -0.409 51.512 52.037 -0.194 0.000 0.743 125 A CB 2.101 20.930 19.000 -0.285 0.000 1.323 125 A HN 0.059 nan 8.150 nan 0.000 0.415 126 V N 1.741 121.609 119.914 -0.076 0.000 2.407 126 V HA 0.389 4.509 4.120 0.000 0.000 0.291 126 V C -0.615 175.466 176.094 -0.022 0.000 1.018 126 V CA -0.059 62.228 62.300 -0.022 0.000 0.842 126 V CB 0.997 32.848 31.823 0.047 0.000 0.996 126 V HN 0.671 nan 8.190 nan 0.000 0.426 127 I N 5.109 125.652 120.570 -0.046 0.000 2.377 127 I HA 0.654 4.824 4.170 0.000 0.000 0.293 127 I C -0.214 175.897 176.117 -0.010 0.000 0.987 127 I CA -0.396 60.878 61.300 -0.043 0.000 1.185 127 I CB 1.584 39.526 38.000 -0.097 0.000 1.341 127 I HN 0.824 nan 8.210 nan 0.000 0.455 128 C N 2.960 122.280 119.300 0.034 0.000 2.871 128 C HA 0.780 5.240 4.460 0.000 0.000 0.378 128 C C 0.551 175.566 174.990 0.041 0.000 1.052 128 C CA 0.102 59.162 59.018 0.070 0.000 1.250 128 C CB 0.697 28.526 27.740 0.148 0.000 1.689 128 C HN 1.192 nan 8.230 nan 0.000 0.506 129 G N 2.621 111.439 108.800 0.031 0.000 2.144 129 G HA2 -0.146 3.814 3.960 0.000 0.000 0.218 129 G HA3 -0.146 3.814 3.960 0.000 0.000 0.218 129 G C -0.134 174.792 174.900 0.044 0.000 0.988 129 G CA 0.288 45.404 45.100 0.027 0.000 0.659 129 G HN 1.405 nan 8.290 nan 0.000 0.522 130 L N 1.500 122.754 121.223 0.051 0.000 2.685 130 L HA 0.553 4.893 4.340 0.000 0.000 0.233 130 L C 1.922 178.871 176.870 0.133 0.000 1.173 130 L CA 1.439 56.341 54.840 0.104 0.000 0.961 130 L CB -0.599 41.535 42.059 0.126 0.000 1.217 130 L HN 1.278 nan 8.230 nan 0.000 0.478 131 G N -0.497 108.358 108.800 0.090 0.000 2.627 131 G HA2 -0.384 3.576 3.960 0.000 0.000 0.312 131 G HA3 -0.384 3.576 3.960 0.000 0.000 0.312 131 G C 1.005 175.988 174.900 0.138 0.000 1.299 131 G CA 0.262 45.425 45.100 0.106 0.000 0.989 131 G HN 0.043 nan 8.290 nan 0.000 0.547 132 V N 0.110 120.139 119.914 0.192 0.000 2.719 132 V HA -0.008 4.112 4.120 0.000 0.000 0.252 132 V C 2.192 178.467 176.094 0.302 0.000 1.065 132 V CA 2.406 64.871 62.300 0.274 0.000 1.086 132 V CB -0.662 31.295 31.823 0.223 0.000 0.700 132 V HN 0.605 nan 8.190 nan 0.000 0.467 133 Y N 1.887 122.251 120.300 0.107 0.000 2.384 133 Y HA -0.139 4.411 4.550 0.000 0.000 0.289 133 Y C 2.108 178.047 175.900 0.065 0.000 1.152 133 Y CA 1.168 59.318 58.100 0.083 0.000 1.258 133 Y CB -0.732 37.760 38.460 0.053 0.000 0.979 133 Y HN 0.224 nan 8.280 nan 0.000 0.549 134 G N -0.109 108.696 108.800 0.008 0.000 2.599 134 G HA2 -0.390 3.570 3.960 0.000 0.000 0.219 134 G HA3 -0.390 3.570 3.960 0.000 0.000 0.219 134 G C 1.371 176.149 174.900 -0.204 0.000 1.193 134 G CA 1.601 46.609 45.100 -0.153 0.000 0.778 134 G HN 0.529 nan 8.290 nan 0.000 0.589 135 Y N 0.976 121.237 120.300 -0.066 0.000 2.114 135 Y HA -0.157 4.393 4.550 0.000 0.000 0.282 135 Y C 3.409 179.248 175.900 -0.102 0.000 1.165 135 Y CA 1.730 59.796 58.100 -0.057 0.000 1.148 135 Y CB -1.071 37.380 38.460 -0.015 0.000 0.972 135 Y HN 0.146 nan 8.280 nan 0.000 0.504 136 T N -0.084 114.482 114.554 0.021 0.000 2.684 136 T HA -0.265 4.085 4.350 0.000 0.000 0.267 136 T C 2.211 176.799 174.700 -0.186 0.000 1.036 136 T CA 1.523 63.578 62.100 -0.074 0.000 1.148 136 T CB -0.716 68.110 68.868 -0.069 0.000 0.863 136 T HN 0.481 nan 8.240 nan 0.000 0.436 137 A N 1.504 124.079 122.820 -0.409 0.000 1.858 137 A HA 0.132 4.452 4.320 0.000 0.000 0.216 137 A C 2.687 180.191 177.584 -0.133 0.000 1.190 137 A CA 1.974 53.812 52.037 -0.333 0.000 0.617 137 A CB -1.286 17.423 19.000 -0.484 0.000 0.827 137 A HN 0.510 nan 8.150 nan 0.000 0.443 138 A N -0.206 122.543 122.820 -0.119 0.000 1.948 138 A HA -0.177 4.143 4.320 0.000 0.000 0.220 138 A C 2.093 179.657 177.584 -0.032 0.000 1.177 138 A CA 1.831 53.840 52.037 -0.046 0.000 0.636 138 A CB -0.681 18.306 19.000 -0.022 0.000 0.815 138 A HN 0.531 nan 8.150 nan 0.000 0.449 139 I N -0.941 119.613 120.570 -0.026 0.000 2.439 139 I HA -0.150 4.020 4.170 0.000 0.000 0.251 139 I C 2.459 178.534 176.117 -0.069 0.000 1.139 139 I CA 0.898 62.172 61.300 -0.043 0.000 1.438 139 I CB -0.236 37.764 38.000 -0.001 0.000 1.085 139 I HN 0.196 nan 8.210 nan 0.000 0.427 140 E N 0.408 120.581 120.200 -0.045 0.000 2.038 140 E HA -0.276 4.074 4.350 0.000 0.000 0.195 140 E C 2.049 178.619 176.600 -0.050 0.000 1.000 140 E CA 1.597 57.976 56.400 -0.035 0.000 0.803 140 E CB -0.574 29.120 29.700 -0.009 0.000 0.750 140 E HN 0.526 nan 8.360 nan 0.000 0.448 141 Y N 0.930 121.142 120.300 -0.147 0.000 2.165 141 Y HA -0.270 4.280 4.550 0.000 0.000 0.286 141 Y C 2.197 177.940 175.900 -0.262 0.000 1.155 141 Y CA 2.081 60.093 58.100 -0.147 0.000 1.164 141 Y CB -0.351 38.032 38.460 -0.128 0.000 0.978 141 Y HN 0.054 nan 8.280 nan 0.000 0.513 142 A N 0.223 122.833 122.820 -0.349 0.000 1.877 142 A HA -0.164 4.156 4.320 0.000 0.000 0.216 142 A C 2.066 179.363 177.584 -0.477 0.000 1.186 142 A CA 1.721 53.217 52.037 -0.902 0.000 0.620 142 A CB -1.170 17.306 19.000 -0.874 0.000 0.822 142 A HN 0.516 nan 8.150 nan 0.000 0.443 143 L N -0.538 120.532 121.223 -0.254 0.000 2.675 143 L HA -0.023 4.317 4.340 0.000 0.000 0.238 143 L C 0.874 177.674 176.870 -0.117 0.000 1.155 143 L CA 0.589 55.350 54.840 -0.132 0.000 0.881 143 L CB -0.555 41.453 42.059 -0.083 0.000 1.008 143 L HN 0.484 nan 8.230 nan 0.000 0.443 144 N N -2.002 116.591 118.700 -0.178 0.000 2.241 144 N HA 0.057 4.797 4.740 0.000 0.000 0.238 144 N C -0.468 174.941 175.510 -0.167 0.000 1.244 144 N CA -0.319 52.629 53.050 -0.170 0.000 0.880 144 N CB 0.848 39.206 38.487 -0.216 0.000 1.179 144 N HN 0.112 nan 8.380 nan 0.000 0.513 145 Y N 1.806 121.949 120.300 -0.261 0.000 2.376 145 Y HA 0.245 4.795 4.550 0.000 0.000 0.325 145 Y C 0.504 176.375 175.900 -0.049 0.000 1.199 145 Y CA -0.522 57.469 58.100 -0.182 0.000 1.206 145 Y CB 0.666 39.075 38.460 -0.084 0.000 1.229 145 Y HN -0.011 nan 8.280 nan 0.000 0.480 146 Q N 0.000 119.486 119.800 -0.523 0.000 2.315 146 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 146 Q CA 0.000 55.594 55.803 -0.348 0.000 1.022 146 Q CB 0.000 28.472 28.738 -0.444 0.000 1.108 146 Q HN 0.000 nan 8.270 nan 0.000 0.481