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 1eqw_1_C DATA FIRST_RESID 2 DATA SEQUENCE NTLTVKMSGT GENIGEITVS ETPYGLLFTP HLNGLTPGIH GFHVHTNPSc DATA SEQUENCE MVPALMAGGH LDPEKTKHLG PYNDKGHLGD LPGLVVNADG TATYPLLAPR DATA SEQUENCE LXXKSLSELK GHSLMIHKGG DNYSXXXXDK PAPLGGGGAR FAcGVI 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 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.491 175.510 -0.032 0.000 1.280 2 N CA 0.000 53.035 53.050 -0.024 0.000 0.885 2 N CB 0.000 38.472 38.487 -0.025 0.000 1.341 3 T N -1.112 113.424 114.554 -0.030 0.000 2.816 3 T HA 0.735 5.087 4.350 0.003 0.000 0.299 3 T C -1.230 173.452 174.700 -0.029 0.000 1.230 3 T CA -0.758 61.320 62.100 -0.036 0.000 1.007 3 T CB 1.786 70.636 68.868 -0.031 0.000 1.289 3 T HN 0.201 nan 8.240 nan 0.000 0.508 4 L N 1.506 122.710 121.223 -0.032 0.000 2.404 4 L HA 0.476 4.817 4.340 0.003 0.000 0.272 4 L C -0.513 176.358 176.870 0.002 0.000 0.980 4 L CA -0.767 54.064 54.840 -0.014 0.000 0.836 4 L CB 2.321 44.370 42.059 -0.018 0.000 1.238 4 L HN 0.858 nan 8.230 nan 0.000 0.408 5 T N 2.874 117.436 114.554 0.014 0.000 2.781 5 T HA 0.313 4.664 4.350 0.003 0.000 0.305 5 T C 0.065 174.793 174.700 0.046 0.000 1.001 5 T CA -0.283 61.834 62.100 0.028 0.000 0.950 5 T CB 1.074 69.954 68.868 0.019 0.000 0.955 5 T HN 0.151 nan 8.240 nan 0.000 0.471 6 V N 5.507 125.465 119.914 0.072 0.000 2.348 6 V HA 0.265 4.386 4.120 0.003 0.000 0.270 6 V C 0.563 176.707 176.094 0.083 0.000 1.037 6 V CA -0.839 61.514 62.300 0.089 0.000 0.872 6 V CB 0.437 32.344 31.823 0.141 0.000 1.002 6 V HN 0.706 nan 8.190 nan 0.000 0.464 7 K N 5.361 125.797 120.400 0.060 0.000 2.298 7 K HA 0.491 4.813 4.320 0.003 0.000 0.280 7 K C -0.409 176.220 176.600 0.048 0.000 1.032 7 K CA -0.326 55.991 56.287 0.050 0.000 0.958 7 K CB 0.704 33.224 32.500 0.033 0.000 0.978 7 K HN 0.452 nan 8.250 nan 0.000 0.472 8 M N 1.598 121.223 119.600 0.042 0.000 2.364 8 M HA 0.079 4.561 4.480 0.003 0.000 0.334 8 M C 1.002 177.302 176.300 -0.000 0.000 1.107 8 M CA -0.366 54.952 55.300 0.030 0.000 0.988 8 M CB 1.211 33.836 32.600 0.042 0.000 1.673 8 M HN 0.862 nan 8.290 nan 0.000 0.441 9 S N 0.667 116.352 115.700 -0.025 0.000 2.641 9 S HA -0.238 4.233 4.470 0.003 0.000 0.360 9 S C 0.731 175.316 174.600 -0.025 0.000 1.255 9 S CA 1.628 59.816 58.200 -0.021 0.000 1.048 9 S CB -1.649 61.539 63.200 -0.019 0.000 1.021 9 S HN 1.714 nan 8.310 nan 0.000 0.727 10 G N -1.078 107.702 108.800 -0.033 0.000 2.288 10 G HA2 0.328 4.290 3.960 0.003 0.000 0.227 10 G HA3 0.328 4.290 3.960 0.003 0.000 0.227 10 G C -0.759 174.111 174.900 -0.050 0.000 1.339 10 G CA -0.237 44.842 45.100 -0.035 0.000 1.057 10 G HN 0.842 nan 8.290 nan 0.000 0.470 11 T N 1.163 115.688 114.554 -0.047 0.000 2.767 11 T HA 0.620 4.971 4.350 0.003 0.000 0.288 11 T C 0.994 175.656 174.700 -0.064 0.000 0.963 11 T CA 0.621 62.686 62.100 -0.059 0.000 1.019 11 T CB 1.176 70.017 68.868 -0.045 0.000 0.923 11 T HN 1.155 nan 8.240 nan 0.000 0.468 12 G N 1.827 110.573 108.800 -0.090 0.000 2.829 12 G HA2 0.388 4.350 3.960 0.003 0.000 0.173 12 G HA3 0.388 4.350 3.960 0.003 0.000 0.173 12 G C -0.293 174.563 174.900 -0.073 0.000 1.476 12 G CA -0.621 44.426 45.100 -0.089 0.000 1.072 12 G HN 0.674 nan 8.290 nan 0.000 0.577 13 E N 0.721 120.876 120.200 -0.075 0.000 2.373 13 E HA 0.057 4.408 4.350 0.003 0.000 0.263 13 E C -0.057 176.514 176.600 -0.048 0.000 1.073 13 E CA -0.382 55.989 56.400 -0.049 0.000 0.894 13 E CB 0.817 30.495 29.700 -0.036 0.000 1.008 13 E HN 0.401 nan 8.360 nan 0.000 0.420 14 N N 2.814 121.498 118.700 -0.027 0.000 2.520 14 N HA 0.032 4.774 4.740 0.003 0.000 0.273 14 N C 0.035 175.538 175.510 -0.011 0.000 1.155 14 N CA 0.069 53.109 53.050 -0.017 0.000 0.967 14 N CB 0.638 39.122 38.487 -0.005 0.000 1.092 14 N HN 0.564 nan 8.380 nan 0.000 0.457 15 I N -0.009 120.557 120.570 -0.006 0.000 3.833 15 I HA 0.501 4.672 4.170 0.003 0.000 0.328 15 I C 0.669 176.779 176.117 -0.011 0.000 1.554 15 I CA -0.458 60.840 61.300 -0.003 0.000 1.116 15 I CB 0.153 38.164 38.000 0.018 0.000 1.182 15 I HN 0.656 nan 8.210 nan 0.000 0.459 16 G N 1.365 110.169 108.800 0.006 0.000 2.337 16 G HA2 0.330 4.291 3.960 0.003 0.000 0.197 16 G HA3 0.330 4.291 3.960 0.003 0.000 0.197 16 G C -0.867 174.065 174.900 0.054 0.000 1.238 16 G CA -0.055 45.062 45.100 0.029 0.000 1.119 16 G HN 0.780 nan 8.290 nan 0.000 0.514 17 E N -1.550 118.701 120.200 0.085 0.000 2.430 17 E HA 0.761 5.112 4.350 0.003 0.000 0.279 17 E C -1.079 175.586 176.600 0.109 0.000 1.003 17 E CA -0.229 56.224 56.400 0.088 0.000 0.801 17 E CB 1.505 31.253 29.700 0.079 0.000 1.313 17 E HN 1.282 nan 8.360 nan 0.000 0.459 18 I N 1.214 121.854 120.570 0.118 0.000 2.433 18 I HA 0.534 4.705 4.170 0.003 0.000 0.292 18 I C -0.364 175.826 176.117 0.121 0.000 1.001 18 I CA -0.834 60.555 61.300 0.148 0.000 1.119 18 I CB 2.491 40.634 38.000 0.239 0.000 1.289 18 I HN 0.499 nan 8.210 nan 0.000 0.438 19 T N 5.562 120.169 114.554 0.089 0.000 2.758 19 T HA 0.454 4.806 4.350 0.003 0.000 0.285 19 T C -0.193 174.495 174.700 -0.021 0.000 0.981 19 T CA -0.427 61.690 62.100 0.028 0.000 0.965 19 T CB 1.357 70.230 68.868 0.008 0.000 0.927 19 T HN 0.167 nan 8.240 nan 0.000 0.448 20 V N 3.848 123.703 119.914 -0.098 0.000 2.472 20 V HA 0.767 4.889 4.120 0.003 0.000 0.290 20 V C 0.216 176.196 176.094 -0.191 0.000 1.037 20 V CA -0.713 61.421 62.300 -0.278 0.000 0.908 20 V CB 1.598 33.161 31.823 -0.434 0.000 0.985 20 V HN 1.068 nan 8.190 nan 0.000 0.454 21 S N 2.622 118.206 115.700 -0.193 0.000 2.661 21 S HA 0.697 5.169 4.470 0.003 0.000 0.285 21 S C -1.074 173.465 174.600 -0.102 0.000 1.138 21 S CA -1.130 57.003 58.200 -0.111 0.000 0.855 21 S CB 2.089 65.250 63.200 -0.064 0.000 1.136 21 S HN 0.670 nan 8.310 nan 0.000 0.484 22 E N 0.937 121.101 120.200 -0.061 0.000 2.191 22 E HA 0.605 4.957 4.350 0.003 0.000 0.278 22 E C -0.381 176.210 176.600 -0.015 0.000 0.972 22 E CA -0.774 55.603 56.400 -0.039 0.000 0.804 22 E CB 1.774 31.452 29.700 -0.036 0.000 1.110 22 E HN 0.787 nan 8.360 nan 0.000 0.394 23 T N -1.369 113.190 114.554 0.008 0.000 2.887 23 T HA 0.342 4.694 4.350 0.003 0.000 0.292 23 T C -2.284 172.407 174.700 -0.015 0.000 1.087 23 T CA -2.085 60.036 62.100 0.036 0.000 1.009 23 T CB 1.460 70.398 68.868 0.117 0.000 1.203 23 T HN 0.024 nan 8.240 nan 0.000 0.518 24 P HA 0.081 nan 4.420 nan 0.000 0.231 24 P C -0.273 176.634 177.300 -0.655 0.000 1.158 24 P CA 0.836 63.705 63.100 -0.386 0.000 0.763 24 P CB -0.234 31.163 31.700 -0.505 0.000 0.805 25 Y N -2.185 118.121 120.300 0.011 0.000 2.588 25 Y HA 0.523 5.073 4.550 0.001 0.000 0.247 25 Y C 1.292 177.213 175.900 0.034 0.000 1.157 25 Y CA 0.024 58.135 58.100 0.018 0.000 1.215 25 Y CB 0.639 39.109 38.460 0.017 0.000 1.245 25 Y HN -0.118 nan 8.280 nan 0.000 0.534 26 G N -0.093 108.780 108.800 0.122 0.000 2.353 26 G HA2 0.080 4.042 3.960 0.003 0.000 0.424 26 G HA3 0.080 4.042 3.960 0.003 0.000 0.424 26 G C -1.970 172.986 174.900 0.094 0.000 1.320 26 G CA -1.408 43.758 45.100 0.111 0.000 0.995 26 G HN -0.120 nan 8.290 nan 0.000 0.580 27 L N 0.057 121.333 121.223 0.089 0.000 2.410 27 L HA 0.583 4.925 4.340 0.003 0.000 0.273 27 L C 0.438 177.338 176.870 0.049 0.000 1.152 27 L CA -0.285 54.555 54.840 -0.000 0.000 0.855 27 L CB 1.046 43.071 42.059 -0.057 0.000 1.129 27 L HN 0.658 nan 8.230 nan 0.000 0.463 28 L N 4.993 126.180 121.223 -0.060 0.000 2.287 28 L HA 0.501 4.842 4.340 0.003 0.000 0.287 28 L C -0.999 175.836 176.870 -0.059 0.000 1.022 28 L CA 0.141 55.008 54.840 0.046 0.000 0.814 28 L CB 0.590 42.668 42.059 0.032 0.000 1.217 28 L HN 0.259 nan 8.230 nan 0.000 0.420 29 F N 3.283 123.303 119.950 0.117 0.000 2.334 29 F HA 0.412 4.940 4.527 0.002 0.000 0.367 29 F C 0.558 176.412 175.800 0.091 0.000 1.115 29 F CA -0.448 57.644 58.000 0.153 0.000 1.116 29 F CB 1.165 40.356 39.000 0.318 0.000 1.230 29 F HN 0.355 nan 8.300 nan 0.000 0.484 30 T N 5.936 120.590 114.554 0.167 0.000 2.781 30 T HA 0.296 4.648 4.350 0.003 0.000 0.305 30 T C -2.447 172.319 174.700 0.110 0.000 1.001 30 T CA -1.371 60.790 62.100 0.100 0.000 0.950 30 T CB 0.782 69.676 68.868 0.043 0.000 0.955 30 T HN 0.224 nan 8.240 nan 0.000 0.471 31 P HA 0.309 nan 4.420 nan 0.000 0.279 31 P C -0.878 176.503 177.300 0.135 0.000 1.252 31 P CA -0.513 62.633 63.100 0.076 0.000 0.811 31 P CB 0.976 32.662 31.700 -0.023 0.000 1.035 32 H N 0.923 119.995 119.070 0.002 0.000 2.596 32 H HA 0.521 5.079 4.556 0.003 0.000 0.240 32 H C -1.137 174.189 175.328 -0.003 0.000 1.406 32 H CA -0.162 55.888 56.048 0.003 0.000 1.504 32 H CB -0.753 29.015 29.762 0.010 0.000 1.688 32 H HN 0.178 nan 8.280 nan 0.000 0.546 33 L N 2.066 123.190 121.223 -0.164 0.000 2.303 33 L HA 0.606 4.948 4.340 0.003 0.000 0.256 33 L C -0.329 176.446 176.870 -0.157 0.000 1.034 33 L CA -1.269 53.488 54.840 -0.138 0.000 0.832 33 L CB 2.220 44.229 42.059 -0.083 0.000 1.403 33 L HN 0.606 nan 8.230 nan 0.000 0.419 34 N N -2.008 116.630 118.700 -0.103 0.000 2.853 34 N HA 0.598 5.339 4.740 0.003 0.000 0.258 34 N C 0.023 175.514 175.510 -0.033 0.000 1.444 34 N CA -0.187 52.815 53.050 -0.081 0.000 0.837 34 N CB 1.657 40.095 38.487 -0.081 0.000 1.489 34 N HN 0.849 nan 8.380 nan 0.000 0.529 35 G N -0.733 108.053 108.800 -0.024 0.000 2.338 35 G HA2 -0.206 3.756 3.960 0.003 0.000 0.296 35 G HA3 -0.206 3.756 3.960 0.003 0.000 0.296 35 G C -0.937 173.967 174.900 0.007 0.000 1.040 35 G CA 0.582 45.691 45.100 0.014 0.000 1.004 35 G HN 0.494 nan 8.290 nan 0.000 0.509 36 L N 0.183 121.348 121.223 -0.098 0.000 2.354 36 L HA 0.603 4.945 4.340 0.003 0.000 0.269 36 L C 1.166 177.914 176.870 -0.204 0.000 1.005 36 L CA -0.721 53.960 54.840 -0.265 0.000 0.819 36 L CB 2.056 43.901 42.059 -0.357 0.000 1.311 36 L HN 0.358 nan 8.230 nan 0.000 0.423 37 T N 0.295 114.722 114.554 -0.213 0.000 2.831 37 T HA 0.167 4.518 4.350 0.003 0.000 0.291 37 T C -2.421 172.327 174.700 0.080 0.000 0.981 37 T CA -1.119 60.962 62.100 -0.031 0.000 1.174 37 T CB 0.133 69.000 68.868 -0.000 0.000 0.929 37 T HN 0.190 nan 8.240 nan 0.000 0.532 38 P HA 0.393 nan 4.420 nan 0.000 0.266 38 P C 0.912 178.229 177.300 0.028 0.000 1.186 38 P CA 1.111 64.219 63.100 0.012 0.000 0.767 38 P CB 0.112 31.803 31.700 -0.015 0.000 0.820 39 G N 1.254 110.067 108.800 0.022 0.000 2.331 39 G HA2 -0.058 3.904 3.960 0.003 0.000 0.479 39 G HA3 -0.058 3.904 3.960 0.003 0.000 0.479 39 G C -1.364 173.554 174.900 0.030 0.000 1.262 39 G CA -0.835 44.256 45.100 -0.016 0.000 1.029 39 G HN 0.462 nan 8.290 nan 0.000 0.487 40 I N 1.191 121.736 120.570 -0.042 0.000 2.336 40 I HA 0.482 4.654 4.170 0.003 0.000 0.292 40 I C -0.181 175.899 176.117 -0.062 0.000 0.991 40 I CA -0.682 60.617 61.300 -0.002 0.000 1.227 40 I CB 1.575 39.551 38.000 -0.041 0.000 1.366 40 I HN 0.450 nan 8.210 nan 0.000 0.466 41 H N 3.168 122.221 119.070 -0.028 0.000 2.492 41 H HA 0.452 5.010 4.556 0.002 0.000 0.345 41 H C 0.451 175.811 175.328 0.054 0.000 1.136 41 H CA -0.438 55.612 56.048 0.004 0.000 1.202 41 H CB 1.714 31.464 29.762 -0.019 0.000 1.524 41 H HN 0.713 nan 8.280 nan 0.000 0.506 42 G N 1.512 110.419 108.800 0.179 0.000 2.305 42 G HA2 0.206 4.168 3.960 0.003 0.000 0.243 42 G HA3 0.206 4.168 3.960 0.003 0.000 0.243 42 G C -1.019 173.901 174.900 0.033 0.000 1.288 42 G CA 0.152 45.304 45.100 0.086 0.000 0.901 42 G HN 0.415 nan 8.290 nan 0.000 0.516 43 F N 3.500 123.146 119.950 -0.506 0.000 2.659 43 F HA 0.515 5.043 4.527 0.002 0.000 0.342 43 F C -0.567 174.909 175.800 -0.540 0.000 1.168 43 F CA -1.296 56.468 58.000 -0.393 0.000 1.003 43 F CB 0.926 39.823 39.000 -0.173 0.000 1.267 43 F HN 0.648 nan 8.300 nan 0.000 0.463 44 H N 2.606 121.585 119.070 -0.150 0.000 2.946 44 H HA 0.694 5.251 4.556 0.003 0.000 0.365 44 H C -1.248 173.948 175.328 -0.221 0.000 1.197 44 H CA -1.446 54.401 56.048 -0.336 0.000 1.131 44 H CB 1.827 31.318 29.762 -0.451 0.000 1.849 44 H HN 0.217 nan 8.280 nan 0.000 0.555 45 V N 2.316 122.156 119.914 -0.123 0.000 2.406 45 V HA 0.125 4.247 4.120 0.003 0.000 0.272 45 V C 0.098 176.233 176.094 0.069 0.000 1.043 45 V CA -0.320 61.962 62.300 -0.031 0.000 0.915 45 V CB 0.165 31.931 31.823 -0.095 0.000 0.988 45 V HN 0.703 nan 8.190 nan 0.000 0.466 46 H N 2.659 121.734 119.070 0.008 0.000 2.502 46 H HA 0.233 4.790 4.556 0.003 0.000 0.338 46 H C 0.925 176.277 175.328 0.041 0.000 1.155 46 H CA -0.484 55.596 56.048 0.052 0.000 1.237 46 H CB 2.111 31.936 29.762 0.105 0.000 1.534 46 H HN 0.642 nan 8.280 nan 0.000 0.523 47 T N 1.173 115.790 114.554 0.105 0.000 2.652 47 T HA -0.133 4.219 4.350 0.003 0.000 0.267 47 T C 0.777 175.638 174.700 0.269 0.000 1.039 47 T CA 0.997 63.175 62.100 0.129 0.000 1.153 47 T CB -0.088 68.816 68.868 0.060 0.000 0.863 47 T HN 0.525 nan 8.240 nan 0.000 0.428 48 N N 1.908 120.718 118.700 0.184 0.000 2.524 48 N HA 0.224 4.965 4.740 0.003 0.000 0.283 48 N C -2.704 172.877 175.510 0.119 0.000 1.142 48 N CA -1.925 51.207 53.050 0.137 0.000 0.984 48 N CB 0.722 39.263 38.487 0.090 0.000 1.155 48 N HN 0.053 nan 8.380 nan 0.000 0.467 49 P HA 0.129 nan 4.420 nan 0.000 0.237 49 P C -0.670 176.650 177.300 0.033 0.000 1.723 49 P CA 0.365 63.489 63.100 0.040 0.000 0.882 49 P CB 0.165 31.866 31.700 0.002 0.000 1.810 50 S N -1.006 114.718 115.700 0.040 0.000 2.533 50 S HA 0.326 4.798 4.470 0.003 0.000 0.271 50 S C 0.101 174.709 174.600 0.013 0.000 1.143 50 S CA -0.428 57.785 58.200 0.022 0.000 0.891 50 S CB 0.600 63.811 63.200 0.020 0.000 1.105 50 S HN 0.069 nan 8.310 nan 0.000 0.468 51 c N 4.211 122.808 118.600 -0.004 0.000 3.243 51 c HA 0.430 5.001 4.570 0.003 0.000 0.286 51 c C 0.393 174.466 174.090 -0.029 0.000 1.373 51 c CA -0.514 55.800 56.329 -0.025 0.000 1.749 51 c CB -1.137 41.354 42.510 -0.032 0.000 2.313 51 c HN 0.723 nan 8.230 nan 0.000 0.644 52 M N 1.595 121.186 119.600 -0.015 0.000 2.248 52 M HA 0.103 4.585 4.480 0.003 0.000 0.345 52 M C 0.531 176.822 176.300 -0.015 0.000 1.243 52 M CA 0.840 56.131 55.300 -0.015 0.000 1.090 52 M CB -0.188 32.408 32.600 -0.006 0.000 1.683 52 M HN 0.041 nan 8.290 nan 0.000 0.450 53 V N 4.266 124.185 119.914 0.007 0.000 3.687 53 V HA -0.203 3.919 4.120 0.003 0.000 0.364 53 V C -1.987 174.108 176.094 0.002 0.000 1.652 53 V CA -0.317 61.990 62.300 0.012 0.000 1.839 53 V CB -1.285 30.551 31.823 0.021 0.000 1.496 53 V HN 0.719 nan 8.190 nan 0.000 0.443 54 P HA 0.313 nan 4.420 nan 0.000 0.261 54 P C 0.614 177.893 177.300 -0.035 0.000 1.183 54 P CA 1.191 64.274 63.100 -0.028 0.000 0.761 54 P CB 0.493 32.170 31.700 -0.037 0.000 0.785 55 A N 2.461 125.255 122.820 -0.044 0.000 2.826 55 A HA -0.239 4.083 4.320 0.003 0.000 0.274 55 A C 1.231 178.801 177.584 -0.024 0.000 1.443 55 A CA 0.953 52.960 52.037 -0.050 0.000 0.833 55 A CB -2.353 16.589 19.000 -0.097 0.000 1.023 55 A HN 0.559 nan 8.150 nan 0.000 0.600 56 L N -0.904 120.318 121.223 -0.001 0.000 2.083 56 L HA -0.059 4.283 4.340 0.003 0.000 0.209 56 L C 2.193 179.083 176.870 0.034 0.000 1.083 56 L CA 2.597 57.451 54.840 0.024 0.000 0.752 56 L CB -0.421 41.651 42.059 0.022 0.000 0.899 56 L HN 0.578 nan 8.230 nan 0.000 0.433 57 M N -0.590 119.023 119.600 0.021 0.000 2.706 57 M HA -0.029 4.452 4.480 0.003 0.000 0.251 57 M C 2.036 178.362 176.300 0.045 0.000 1.070 57 M CA 1.014 56.331 55.300 0.028 0.000 1.073 57 M CB -1.814 30.796 32.600 0.016 0.000 1.449 57 M HN 0.441 nan 8.290 nan 0.000 0.531 58 A N -0.009 122.843 122.820 0.054 0.000 2.067 58 A HA 0.397 4.719 4.320 0.003 0.000 0.217 58 A C 1.454 179.136 177.584 0.163 0.000 1.156 58 A CA 1.066 53.157 52.037 0.090 0.000 0.683 58 A CB -0.530 18.488 19.000 0.029 0.000 0.808 58 A HN 0.561 nan 8.150 nan 0.000 0.455 59 G N -2.335 106.552 108.800 0.145 0.000 2.681 59 G HA2 0.267 4.228 3.960 0.003 0.000 0.220 59 G HA3 0.267 4.228 3.960 0.003 0.000 0.220 59 G C 0.469 175.470 174.900 0.169 0.000 1.353 59 G CA -0.303 44.869 45.100 0.120 0.000 0.872 59 G HN 1.336 nan 8.290 nan 0.000 0.557 60 G N -2.020 106.786 108.800 0.010 0.000 2.543 60 G HA2 0.608 4.570 3.960 0.003 0.000 0.267 60 G HA3 0.608 4.570 3.960 0.003 0.000 0.267 60 G C -0.043 174.632 174.900 -0.374 0.000 1.406 60 G CA -0.186 44.809 45.100 -0.174 0.000 1.048 60 G HN 0.906 nan 8.290 nan 0.000 0.548 61 H N -0.728 117.928 119.070 -0.690 0.000 2.764 61 H HA 0.136 4.693 4.556 0.003 0.000 0.341 61 H C 0.107 175.145 175.328 -0.483 0.000 1.072 61 H CA -1.000 54.616 56.048 -0.719 0.000 1.444 61 H CB 1.635 30.898 29.762 -0.833 0.000 1.458 61 H HN 0.214 nan 8.280 nan 0.000 0.572 62 L N 3.425 124.513 121.223 -0.225 0.000 2.660 62 L HA -0.061 4.281 4.340 0.003 0.000 0.272 62 L C -0.187 176.590 176.870 -0.155 0.000 1.194 62 L CA 0.677 55.382 54.840 -0.225 0.000 0.945 62 L CB -0.136 41.732 42.059 -0.318 0.000 1.212 62 L HN 0.687 nan 8.230 nan 0.000 0.490 63 D N 6.212 126.543 120.400 -0.115 0.000 2.714 63 D HA 0.304 4.946 4.640 0.003 0.000 0.264 63 D C -1.897 174.395 176.300 -0.015 0.000 1.231 63 D CA -0.830 53.151 54.000 -0.032 0.000 0.802 63 D CB 0.894 41.694 40.800 0.000 0.000 1.319 63 D HN 0.407 nan 8.370 nan 0.000 0.528 64 P HA -0.074 nan 4.420 nan 0.000 0.228 64 P C 0.232 177.538 177.300 0.010 0.000 1.151 64 P CA 0.673 63.774 63.100 0.001 0.000 0.770 64 P CB 0.419 32.122 31.700 0.005 0.000 0.786 65 E N 0.566 120.775 120.200 0.014 0.000 2.394 65 E HA 0.081 4.432 4.350 0.003 0.000 0.191 65 E C -0.010 176.603 176.600 0.022 0.000 1.044 65 E CA -0.367 56.043 56.400 0.016 0.000 0.939 65 E CB -0.173 29.536 29.700 0.014 0.000 1.089 65 E HN 0.229 nan 8.360 nan 0.000 0.456 66 K N 1.271 121.686 120.400 0.025 0.000 3.139 66 K HA -0.253 4.068 4.320 0.003 0.000 0.261 66 K C 1.122 177.743 176.600 0.035 0.000 0.895 66 K CA 0.836 57.140 56.287 0.028 0.000 0.664 66 K CB -1.731 30.779 32.500 0.016 0.000 1.388 66 K HN 0.436 nan 8.250 nan 0.000 0.472 67 T N -1.527 113.058 114.554 0.051 0.000 3.374 67 T HA -0.024 4.328 4.350 0.003 0.000 0.212 67 T C 0.161 174.882 174.700 0.035 0.000 0.981 67 T CA 0.497 62.615 62.100 0.031 0.000 2.269 67 T CB 0.091 68.969 68.868 0.017 0.000 1.403 67 T HN 0.421 nan 8.240 nan 0.000 0.350 68 K N -0.251 120.079 120.400 -0.117 0.000 8.187 68 K HA -0.065 4.257 4.320 0.003 0.000 1.060 68 K C -1.623 174.575 176.600 -0.670 0.000 1.525 68 K CA -0.355 55.777 56.287 -0.260 0.000 1.046 68 K CB -1.016 31.396 32.500 -0.147 0.000 2.443 68 K HN 0.866 nan 8.250 nan 0.000 0.349 69 H N 3.181 121.902 119.070 -0.582 0.000 2.741 69 H HA 0.395 4.953 4.556 0.003 0.000 0.282 69 H C 0.144 175.346 175.328 -0.210 0.000 1.122 69 H CA -0.319 55.436 56.048 -0.489 0.000 1.293 69 H CB 0.408 30.048 29.762 -0.204 0.000 1.415 69 H HN 0.495 nan 8.280 nan 0.000 0.472 70 L N 4.043 124.990 121.223 -0.459 0.000 2.858 70 L HA 0.399 4.741 4.340 0.003 0.000 0.251 70 L C 0.952 177.623 176.870 -0.332 0.000 1.149 70 L CA 0.359 55.033 54.840 -0.276 0.000 0.955 70 L CB 0.331 42.283 42.059 -0.177 0.000 1.289 70 L HN 0.922 nan 8.230 nan 0.000 0.542 71 G N 1.030 109.482 108.800 -0.580 0.000 2.655 71 G HA2 -0.153 3.809 3.960 0.003 0.000 0.680 71 G HA3 -0.153 3.809 3.960 0.003 0.000 0.680 71 G C -2.489 172.013 174.900 -0.663 0.000 1.302 71 G CA -0.295 44.355 45.100 -0.750 0.000 0.872 71 G HN -0.079 nan 8.290 nan 0.000 0.540 72 P HA 0.076 nan 4.420 nan 0.000 0.245 72 P C 0.460 177.529 177.300 -0.385 0.000 1.212 72 P CA 1.187 63.898 63.100 -0.648 0.000 0.774 72 P CB -0.111 31.123 31.700 -0.776 0.000 0.999 73 Y N -1.603 118.554 120.300 -0.238 0.000 2.557 73 Y HA 0.300 4.853 4.550 0.005 0.000 0.247 73 Y C 0.869 176.710 175.900 -0.099 0.000 1.164 73 Y CA -0.899 57.123 58.100 -0.130 0.000 1.218 73 Y CB 0.465 38.864 38.460 -0.103 0.000 1.210 73 Y HN -0.085 nan 8.280 nan 0.000 0.529 74 N N 1.502 120.190 118.700 -0.021 0.000 2.524 74 N HA 0.092 4.834 4.740 0.003 0.000 0.261 74 N C 0.213 175.697 175.510 -0.043 0.000 0.998 74 N CA 0.689 53.723 53.050 -0.027 0.000 0.915 74 N CB 1.251 39.701 38.487 -0.061 0.000 1.187 74 N HN 0.486 nan 8.380 nan 0.000 0.507 75 D N 2.306 122.698 120.400 -0.013 0.000 2.411 75 D HA -0.124 4.518 4.640 0.003 0.000 0.226 75 D C 1.118 177.403 176.300 -0.024 0.000 0.988 75 D CA 1.149 55.141 54.000 -0.013 0.000 0.938 75 D CB -0.123 40.677 40.800 0.001 0.000 0.883 75 D HN 0.590 nan 8.370 nan 0.000 0.525 76 K N -0.961 119.417 120.400 -0.037 0.000 2.367 76 K HA 0.332 4.653 4.320 0.003 0.000 0.194 76 K C 1.390 177.951 176.600 -0.066 0.000 1.027 76 K CA 0.214 56.477 56.287 -0.041 0.000 1.075 76 K CB 1.291 33.769 32.500 -0.036 0.000 0.845 76 K HN 0.320 nan 8.250 nan 0.000 0.529 77 G N -0.327 108.413 108.800 -0.100 0.000 2.828 77 G HA2 0.178 4.140 3.960 0.003 0.000 0.244 77 G HA3 0.178 4.140 3.960 0.003 0.000 0.244 77 G C -1.062 173.794 174.900 -0.073 0.000 1.365 77 G CA -0.752 44.250 45.100 -0.163 0.000 1.041 77 G HN 0.202 nan 8.290 nan 0.000 0.560 78 H N -0.123 118.908 119.070 -0.065 0.000 3.125 78 H HA -0.038 4.520 4.556 0.003 0.000 0.310 78 H C 1.328 176.601 175.328 -0.091 0.000 0.980 78 H CA -0.506 55.514 56.048 -0.047 0.000 1.422 78 H CB 1.216 30.996 29.762 0.031 0.000 1.432 78 H HN 0.254 nan 8.280 nan 0.000 0.577 79 L N 3.965 125.214 121.223 0.044 0.000 2.275 79 L HA -0.006 4.336 4.340 0.003 0.000 0.215 79 L C 2.192 179.030 176.870 -0.055 0.000 1.119 79 L CA 1.779 56.608 54.840 -0.018 0.000 0.790 79 L CB -0.420 41.625 42.059 -0.022 0.000 0.919 79 L HN 0.776 nan 8.230 nan 0.000 0.443 80 G N -1.423 107.334 108.800 -0.073 0.000 2.920 80 G HA2 -0.091 3.871 3.960 0.003 0.000 0.208 80 G HA3 -0.091 3.871 3.960 0.003 0.000 0.208 80 G C -0.031 174.765 174.900 -0.173 0.000 1.159 80 G CA -0.147 44.870 45.100 -0.139 0.000 0.784 80 G HN 0.327 nan 8.290 nan 0.000 0.535 81 D N 1.012 121.331 120.400 -0.136 0.000 2.346 81 D HA 0.305 4.947 4.640 0.003 0.000 0.260 81 D C 0.548 176.717 176.300 -0.219 0.000 1.252 81 D CA 0.283 54.194 54.000 -0.148 0.000 0.895 81 D CB 1.162 41.805 40.800 -0.262 0.000 1.097 81 D HN 0.110 nan 8.370 nan 0.000 0.489 82 L N 3.581 124.674 121.223 -0.217 0.000 2.358 82 L HA 0.498 4.840 4.340 0.003 0.000 0.268 82 L C -2.090 174.698 176.870 -0.137 0.000 1.032 82 L CA -2.222 52.431 54.840 -0.312 0.000 0.805 82 L CB 0.942 42.580 42.059 -0.702 0.000 1.253 82 L HN 0.058 nan 8.230 nan 0.000 0.452 83 P HA 0.058 nan 4.420 nan 0.000 0.272 83 P C -0.236 177.233 177.300 0.282 0.000 1.223 83 P CA -0.236 62.916 63.100 0.087 0.000 0.784 83 P CB 0.460 32.249 31.700 0.149 0.000 0.923 84 G N 1.994 111.004 108.800 0.351 0.000 2.353 84 G HA2 0.179 4.141 3.960 0.003 0.000 0.239 84 G HA3 0.179 4.141 3.960 0.003 0.000 0.239 84 G C -0.466 174.542 174.900 0.179 0.000 1.295 84 G CA -0.194 45.054 45.100 0.246 0.000 0.884 84 G HN 0.503 nan 8.290 nan 0.000 0.537 85 L N 3.523 124.812 121.223 0.109 0.000 2.410 85 L HA 0.340 4.681 4.340 0.003 0.000 0.273 85 L C 0.201 177.084 176.870 0.023 0.000 1.144 85 L CA -0.015 54.796 54.840 -0.048 0.000 0.863 85 L CB 1.189 43.091 42.059 -0.263 0.000 1.140 85 L HN 0.241 nan 8.230 nan 0.000 0.463 86 V N 6.503 126.433 119.914 0.027 0.000 2.385 86 V HA 0.307 4.429 4.120 0.003 0.000 0.269 86 V C -0.056 176.032 176.094 -0.010 0.000 1.043 86 V CA -0.573 61.726 62.300 -0.002 0.000 0.906 86 V CB 1.199 32.971 31.823 -0.085 0.000 0.995 86 V HN 0.530 nan 8.190 nan 0.000 0.467 87 V N 5.893 125.805 119.914 -0.004 0.000 2.370 87 V HA 0.378 4.500 4.120 0.003 0.000 0.283 87 V C 0.393 176.473 176.094 -0.024 0.000 1.023 87 V CA -0.937 61.346 62.300 -0.029 0.000 0.857 87 V CB 1.395 33.197 31.823 -0.036 0.000 0.985 87 V HN 0.855 nan 8.190 nan 0.000 0.443 88 N N 3.143 121.826 118.700 -0.028 0.000 2.260 88 N HA 0.135 4.877 4.740 0.003 0.000 0.230 88 N C 1.320 176.815 175.510 -0.025 0.000 1.323 88 N CA 0.376 53.411 53.050 -0.024 0.000 0.897 88 N CB 0.775 39.253 38.487 -0.014 0.000 1.146 88 N HN 0.726 nan 8.380 nan 0.000 0.460 89 A N -0.041 122.765 122.820 -0.022 0.000 2.119 89 A HA -0.131 4.190 4.320 0.003 0.000 0.217 89 A C 0.978 178.550 177.584 -0.020 0.000 1.153 89 A CA 1.258 53.283 52.037 -0.021 0.000 0.692 89 A CB -0.306 18.683 19.000 -0.018 0.000 0.799 89 A HN 0.731 nan 8.150 nan 0.000 0.458 90 D N -2.134 118.254 120.400 -0.021 0.000 2.388 90 D HA 0.279 4.921 4.640 0.003 0.000 0.221 90 D C 1.054 177.335 176.300 -0.031 0.000 1.133 90 D CA 0.585 54.572 54.000 -0.022 0.000 0.831 90 D CB -0.548 40.241 40.800 -0.017 0.000 0.962 90 D HN 0.612 nan 8.370 nan 0.000 0.502 91 G N 0.556 109.333 108.800 -0.038 0.000 2.179 91 G HA2 -0.284 3.677 3.960 0.003 0.000 0.260 91 G HA3 -0.284 3.677 3.960 0.003 0.000 0.260 91 G C 0.491 175.349 174.900 -0.070 0.000 0.977 91 G CA 0.689 45.757 45.100 -0.054 0.000 0.641 91 G HN 0.783 nan 8.290 nan 0.000 0.533 92 T N -1.909 112.608 114.554 -0.063 0.000 2.934 92 T HA 0.823 5.175 4.350 0.003 0.000 0.283 92 T C -0.030 174.629 174.700 -0.068 0.000 1.005 92 T CA 0.293 62.346 62.100 -0.079 0.000 1.041 92 T CB 2.369 71.192 68.868 -0.076 0.000 1.042 92 T HN 1.750 nan 8.240 nan 0.000 0.505 93 A N 1.355 124.129 122.820 -0.077 0.000 2.332 93 A HA 0.669 4.991 4.320 0.003 0.000 0.300 93 A C 0.803 178.387 177.584 -0.001 0.000 1.153 93 A CA -0.345 51.664 52.037 -0.048 0.000 0.764 93 A CB 0.986 19.926 19.000 -0.099 0.000 1.174 93 A HN 1.159 nan 8.150 nan 0.000 0.467 94 T N -1.231 113.359 114.554 0.061 0.000 2.992 94 T HA 0.159 4.510 4.350 0.003 0.000 0.255 94 T C 0.260 175.036 174.700 0.128 0.000 0.938 94 T CA 0.058 62.218 62.100 0.100 0.000 0.895 94 T CB -0.591 68.341 68.868 0.106 0.000 1.221 94 T HN 0.484 nan 8.240 nan 0.000 0.512 95 Y N 4.862 125.174 120.300 0.019 0.000 2.745 95 Y HA 0.343 4.894 4.550 0.002 0.000 0.335 95 Y C -2.583 173.347 175.900 0.050 0.000 1.212 95 Y CA -2.168 55.952 58.100 0.033 0.000 1.535 95 Y CB 0.239 38.715 38.460 0.026 0.000 1.220 95 Y HN 0.085 nan 8.280 nan 0.000 0.531 96 P HA 0.157 nan 4.420 nan 0.000 0.271 96 P C -1.193 176.025 177.300 -0.137 0.000 1.216 96 P CA 0.185 63.188 63.100 -0.161 0.000 0.776 96 P CB 0.614 32.211 31.700 -0.171 0.000 0.881 97 L N 3.078 124.369 121.223 0.113 0.000 2.356 97 L HA 0.503 4.845 4.340 0.003 0.000 0.277 97 L C -0.427 176.622 176.870 0.297 0.000 0.996 97 L CA -1.002 53.970 54.840 0.220 0.000 0.822 97 L CB 1.647 43.881 42.059 0.291 0.000 1.256 97 L HN 0.215 nan 8.230 nan 0.000 0.413 98 L N 3.481 124.852 121.223 0.246 0.000 2.272 98 L HA 0.736 5.078 4.340 0.003 0.000 0.289 98 L C -0.037 177.004 176.870 0.284 0.000 1.032 98 L CA -0.040 54.955 54.840 0.258 0.000 0.810 98 L CB 1.442 43.606 42.059 0.176 0.000 1.205 98 L HN 0.675 nan 8.230 nan 0.000 0.422 99 A N 7.585 130.589 122.820 0.307 0.000 2.654 99 A HA 0.554 4.875 4.320 0.003 0.000 0.345 99 A C -1.781 175.928 177.584 0.208 0.000 1.368 99 A CA -1.167 51.006 52.037 0.227 0.000 0.895 99 A CB -0.088 19.052 19.000 0.233 0.000 1.143 99 A HN 0.716 nan 8.150 nan 0.000 0.490 100 P HA -0.208 nan 4.420 nan 0.000 0.219 100 P C 1.122 178.496 177.300 0.123 0.000 1.146 100 P CA 1.055 64.257 63.100 0.170 0.000 0.808 100 P CB 0.223 32.026 31.700 0.171 0.000 0.779 101 R N -1.617 118.946 120.500 0.105 0.000 2.189 101 R HA 0.046 4.387 4.340 0.003 0.000 0.218 101 R C 0.991 177.328 176.300 0.060 0.000 1.074 101 R CA 0.297 56.436 56.100 0.065 0.000 0.991 101 R CB -0.272 30.048 30.300 0.034 0.000 0.883 101 R HN 0.221 nan 8.270 nan 0.000 0.457 106 S N 0.848 116.558 115.700 0.016 0.000 2.536 106 S HA 0.553 5.024 4.470 0.003 0.000 0.298 106 S C 0.954 175.558 174.600 0.006 0.000 1.083 106 S CA -0.704 57.499 58.200 0.005 0.000 0.995 106 S CB 1.162 64.367 63.200 0.008 0.000 1.058 106 S HN 0.160 nan 8.310 nan 0.000 0.488 107 L N 3.047 124.264 121.223 -0.009 0.000 2.456 107 L HA -0.004 4.338 4.340 0.003 0.000 0.224 107 L C 2.303 179.181 176.870 0.012 0.000 1.148 107 L CA 1.082 55.915 54.840 -0.012 0.000 0.825 107 L CB -0.661 41.382 42.059 -0.027 0.000 0.937 107 L HN 0.838 nan 8.230 nan 0.000 0.450 108 S N -1.490 114.220 115.700 0.017 0.000 2.562 108 S HA -0.042 4.429 4.470 0.003 0.000 0.221 108 S C 1.440 176.072 174.600 0.053 0.000 0.975 108 S CA 0.108 58.322 58.200 0.025 0.000 0.918 108 S CB -0.055 63.155 63.200 0.016 0.000 0.772 108 S HN 0.494 nan 8.310 nan 0.000 0.531 109 E N 1.021 121.263 120.200 0.071 0.000 2.299 109 E HA 0.174 4.526 4.350 0.003 0.000 0.193 109 E C 1.324 178.047 176.600 0.206 0.000 0.998 109 E CA 0.437 56.906 56.400 0.115 0.000 0.851 109 E CB -0.155 29.596 29.700 0.085 0.000 0.795 109 E HN 0.527 nan 8.360 nan 0.000 0.492 110 L N 0.917 122.247 121.223 0.178 0.000 2.567 110 L HA 0.083 4.425 4.340 0.003 0.000 0.225 110 L C 0.497 177.487 176.870 0.201 0.000 1.119 110 L CA 0.030 55.023 54.840 0.255 0.000 0.871 110 L CB 0.030 42.194 42.059 0.174 0.000 1.036 110 L HN -0.102 nan 8.230 nan 0.000 0.459 111 K N 1.321 121.764 120.400 0.072 0.000 2.447 111 K HA 0.190 4.511 4.320 0.003 0.000 0.281 111 K C 1.006 177.425 176.600 -0.301 0.000 1.031 111 K CA 0.730 56.981 56.287 -0.060 0.000 1.019 111 K CB 0.481 32.956 32.500 -0.042 0.000 0.918 111 K HN 0.237 nan 8.250 nan 0.000 0.476 112 G N 2.572 111.222 108.800 -0.249 0.000 2.147 112 G HA2 -0.205 3.757 3.960 0.003 0.000 0.244 112 G HA3 -0.205 3.757 3.960 0.003 0.000 0.244 112 G C -0.053 174.568 174.900 -0.465 0.000 1.005 112 G CA 0.072 44.972 45.100 -0.334 0.000 0.713 112 G HN 0.757 nan 8.290 nan 0.000 0.515 113 H N -0.581 118.516 119.070 0.045 0.000 3.471 113 H HA 0.845 5.402 4.556 0.003 0.000 0.318 113 H C 0.376 175.743 175.328 0.066 0.000 1.676 113 H CA 0.100 56.183 56.048 0.058 0.000 1.293 113 H CB 1.387 31.186 29.762 0.062 0.000 1.738 113 H HN 0.725 nan 8.280 nan 0.000 0.690 114 S N 0.164 116.011 115.700 0.245 0.000 2.579 114 S HA 0.594 5.065 4.470 0.003 0.000 0.272 114 S C -1.171 173.512 174.600 0.138 0.000 1.141 114 S CA -0.996 57.296 58.200 0.153 0.000 0.843 114 S CB 1.586 64.850 63.200 0.106 0.000 1.122 114 S HN 0.363 nan 8.310 nan 0.000 0.468 115 L N 1.700 122.990 121.223 0.112 0.000 2.307 115 L HA 0.669 5.011 4.340 0.003 0.000 0.284 115 L C -0.593 176.322 176.870 0.075 0.000 1.023 115 L CA -0.594 54.307 54.840 0.102 0.000 0.810 115 L CB 1.652 43.843 42.059 0.220 0.000 1.231 115 L HN 0.755 nan 8.230 nan 0.000 0.423 116 M N 4.252 123.877 119.600 0.043 0.000 2.465 116 M HA 0.583 5.064 4.480 0.003 0.000 0.316 116 M C -1.323 175.047 176.300 0.118 0.000 1.121 116 M CA -0.029 55.239 55.300 -0.054 0.000 0.934 116 M CB 2.018 34.380 32.600 -0.396 0.000 1.692 116 M HN 0.383 nan 8.290 nan 0.000 0.444 117 I N 4.755 125.356 120.570 0.052 0.000 2.410 117 I HA 0.348 4.519 4.170 0.003 0.000 0.286 117 I C -0.349 175.827 176.117 0.098 0.000 1.009 117 I CA -0.708 60.678 61.300 0.143 0.000 1.111 117 I CB 1.052 39.115 38.000 0.105 0.000 1.262 117 I HN 0.652 nan 8.210 nan 0.000 0.443 118 H N 4.828 124.021 119.070 0.205 0.000 2.500 118 H HA 0.322 4.879 4.556 0.003 0.000 0.351 118 H C 0.386 175.880 175.328 0.277 0.000 1.281 118 H CA -0.491 55.694 56.048 0.228 0.000 1.368 118 H CB 1.792 31.677 29.762 0.206 0.000 1.616 118 H HN 0.487 nan 8.280 nan 0.000 0.591 119 K N 0.762 121.365 120.400 0.338 0.000 2.062 119 K HA 0.006 4.327 4.320 0.003 0.000 0.205 119 K C 1.319 177.916 176.600 -0.005 0.000 1.051 119 K CA 0.817 57.217 56.287 0.188 0.000 0.941 119 K CB -0.038 32.549 32.500 0.145 0.000 0.719 119 K HN 0.585 nan 8.250 nan 0.000 0.440 120 G N -0.061 108.759 108.800 0.033 0.000 2.525 120 G HA2 0.393 4.355 3.960 0.003 0.000 0.287 120 G HA3 0.393 4.355 3.960 0.003 0.000 0.287 120 G C 0.225 175.061 174.900 -0.108 0.000 1.350 120 G CA -0.311 44.745 45.100 -0.075 0.000 1.039 120 G HN 0.275 nan 8.290 nan 0.000 0.513 121 G N -1.753 106.982 108.800 -0.109 0.000 2.666 121 G HA2 0.453 4.414 3.960 0.003 0.000 0.207 121 G HA3 0.453 4.414 3.960 0.003 0.000 0.207 121 G C -1.106 173.787 174.900 -0.010 0.000 1.481 121 G CA 0.016 45.065 45.100 -0.085 0.000 1.071 121 G HN 0.581 nan 8.290 nan 0.000 0.572 122 D N -0.769 119.611 120.400 -0.033 0.000 2.738 122 D HA 0.080 4.722 4.640 0.003 0.000 0.218 122 D C -0.274 175.910 176.300 -0.193 0.000 1.345 122 D CA -0.618 53.399 54.000 0.029 0.000 0.943 122 D CB 0.786 41.730 40.800 0.241 0.000 1.514 122 D HN 0.287 nan 8.370 nan 0.000 0.585 123 N N 3.606 122.244 118.700 -0.104 0.000 2.279 123 N HA -0.025 4.717 4.740 0.003 0.000 0.226 123 N C -0.000 175.468 175.510 -0.070 0.000 1.126 123 N CA -0.215 52.720 53.050 -0.192 0.000 0.846 123 N CB -0.591 37.848 38.487 -0.080 0.000 1.050 123 N HN 0.626 nan 8.380 nan 0.000 0.502 124 Y N -0.985 119.369 120.300 0.091 0.000 3.225 124 Y HA -0.326 4.226 4.550 0.002 0.000 0.211 124 Y C 0.415 176.310 175.900 -0.010 0.000 1.223 124 Y CA 0.398 58.490 58.100 -0.014 0.000 1.284 124 Y CB -1.935 36.478 38.460 -0.079 0.000 1.367 124 Y HN 0.388 nan 8.280 nan 0.000 0.566 131 K N 1.653 122.061 120.400 0.014 0.000 2.501 131 K HA 0.576 4.898 4.320 0.003 0.000 0.252 131 K C -2.342 174.260 176.600 0.003 0.000 0.934 131 K CA -1.007 55.283 56.287 0.004 0.000 0.797 131 K CB 1.940 34.442 32.500 0.003 0.000 1.270 131 K HN -0.266 nan 8.250 nan 0.000 0.431 132 P HA 0.027 nan 4.420 nan 0.000 0.218 132 P C 0.539 177.832 177.300 -0.010 0.000 1.152 132 P CA 1.149 64.245 63.100 -0.008 0.000 0.826 132 P CB 0.294 31.988 31.700 -0.010 0.000 0.790 133 A N 1.804 124.616 122.820 -0.013 0.000 2.310 133 A HA 0.562 4.884 4.320 0.003 0.000 0.299 133 A C -2.344 175.225 177.584 -0.026 0.000 1.147 133 A CA -2.012 50.014 52.037 -0.020 0.000 0.818 133 A CB 0.005 18.991 19.000 -0.023 0.000 1.096 133 A HN 0.048 nan 8.150 nan 0.000 0.495 134 P HA 0.195 nan 4.420 nan 0.000 0.272 134 P C -0.401 176.831 177.300 -0.113 0.000 1.223 134 P CA 0.070 63.137 63.100 -0.055 0.000 0.784 134 P CB 0.491 32.160 31.700 -0.052 0.000 0.923 135 L N 1.264 122.386 121.223 -0.168 0.000 3.678 135 L HA -0.227 4.115 4.340 0.003 0.000 0.425 135 L C 1.524 178.101 176.870 -0.489 0.000 1.240 135 L CA 1.627 56.196 54.840 -0.453 0.000 0.876 135 L CB -2.821 38.970 42.059 -0.446 0.000 1.766 135 L HN 0.899 nan 8.230 nan 0.000 0.917 136 G N -1.856 106.871 108.800 -0.122 0.000 2.257 136 G HA2 0.039 4.001 3.960 0.003 0.000 0.267 136 G HA3 0.039 4.001 3.960 0.003 0.000 0.267 136 G C 1.582 176.477 174.900 -0.008 0.000 0.984 136 G CA 0.847 45.987 45.100 0.066 0.000 0.626 136 G HN 2.146 nan 8.290 nan 0.000 0.540 137 G N -1.205 107.556 108.800 -0.064 0.000 2.164 137 G HA2 0.202 4.164 3.960 0.003 0.000 0.212 137 G HA3 0.202 4.164 3.960 0.003 0.000 0.212 137 G C 1.588 176.463 174.900 -0.042 0.000 1.031 137 G CA 0.992 46.064 45.100 -0.046 0.000 0.730 137 G HN 1.872 nan 8.290 nan 0.000 0.501 138 G N -0.277 108.474 108.800 -0.080 0.000 2.464 138 G HA2 0.468 4.430 3.960 0.003 0.000 0.217 138 G HA3 0.468 4.430 3.960 0.003 0.000 0.217 138 G C 1.817 176.749 174.900 0.054 0.000 1.138 138 G CA 1.726 46.783 45.100 -0.072 0.000 0.793 138 G HN 2.137 nan 8.290 nan 0.000 0.539 139 G N 0.193 109.020 108.800 0.044 0.000 2.574 139 G HA2 0.145 4.106 3.960 0.003 0.000 0.282 139 G HA3 0.145 4.106 3.960 0.003 0.000 0.282 139 G C 0.724 175.784 174.900 0.268 0.000 1.257 139 G CA 0.580 45.753 45.100 0.120 0.000 0.956 139 G HN 1.507 nan 8.290 nan 0.000 0.560 140 A N 0.006 122.949 122.820 0.204 0.000 2.536 140 A HA 0.480 4.802 4.320 0.003 0.000 0.234 140 A C 1.005 178.728 177.584 0.231 0.000 1.076 140 A CA 1.321 53.476 52.037 0.198 0.000 0.769 140 A CB 0.030 19.116 19.000 0.143 0.000 1.020 140 A HN 0.865 nan 8.150 nan 0.000 0.508 141 R N 0.637 121.196 120.500 0.098 0.000 2.229 141 R HA 0.366 4.708 4.340 0.003 0.000 0.328 141 R C -0.142 176.180 176.300 0.038 0.000 1.009 141 R CA -0.203 55.862 56.100 -0.060 0.000 0.864 141 R CB 0.617 30.817 30.300 -0.167 0.000 1.085 141 R HN 0.781 nan 8.270 nan 0.000 0.453 142 F N 1.837 121.750 119.950 -0.062 0.000 2.317 142 F HA 0.367 4.896 4.527 0.003 0.000 0.290 142 F C 0.270 176.039 175.800 -0.052 0.000 1.075 142 F CA 0.269 58.253 58.000 -0.026 0.000 1.380 142 F CB 0.615 39.627 39.000 0.020 0.000 1.093 142 F HN 0.529 nan 8.300 nan 0.000 0.524 143 A N -0.946 121.870 122.820 -0.006 0.000 2.539 143 A HA 0.660 4.982 4.320 0.003 0.000 0.296 143 A C -1.666 175.886 177.584 -0.053 0.000 1.073 143 A CA -0.423 51.566 52.037 -0.080 0.000 0.700 143 A CB 1.040 20.061 19.000 0.035 0.000 1.296 143 A HN 0.300 nan 8.150 nan 0.000 0.405 144 c N 0.303 118.869 118.600 -0.057 0.000 3.170 144 c HA 0.924 5.496 4.570 0.003 0.000 0.319 144 c C -0.079 174.010 174.090 -0.001 0.000 1.260 144 c CA 0.535 56.840 56.329 -0.040 0.000 1.374 144 c CB 1.127 43.585 42.510 -0.086 0.000 1.739 144 c HN 1.865 nan 8.230 nan 0.000 0.479 145 G N 2.923 111.742 108.800 0.032 0.000 2.719 145 G HA2 0.590 4.551 3.960 0.003 0.000 0.298 145 G HA3 0.590 4.551 3.960 0.003 0.000 0.298 145 G C -1.398 173.538 174.900 0.060 0.000 1.433 145 G CA -0.270 44.861 45.100 0.051 0.000 1.034 145 G HN 0.997 nan 8.290 nan 0.000 0.517 146 V N 2.762 122.704 119.914 0.046 0.000 2.461 146 V HA 0.612 4.734 4.120 0.003 0.000 0.275 146 V C 0.357 176.485 176.094 0.055 0.000 1.047 146 V CA -0.025 62.304 62.300 0.049 0.000 0.955 146 V CB 0.105 31.945 31.823 0.029 0.000 0.988 146 V HN 0.820 nan 8.190 nan 0.000 0.471 147 I N 0.000 120.611 120.570 0.068 0.000 2.984 147 I HA 0.000 4.172 4.170 0.003 0.000 0.288 147 I CA 0.000 61.337 61.300 0.062 0.000 1.566 147 I CB 0.000 38.055 38.000 0.091 0.000 1.214 147 I HN 0.000 nan 8.210 nan 0.000 0.494