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 3cma_1_P DATA FIRST_RESID 1 DATA SEQUENCE TDLSAQKRLA ADVLDVGKNR VWFNPERQGD IADAITREDV RELVDEGAIQ DATA SEQUENCE AKDKKGNSRG RARERQKKRA YGHQKGAGSR KGKAGARQNS KEDWESRIRA DATA SEQUENCE QRTKLRELRD EGTLSSSQYR DLYDKAGGGE FDSVADLERY IDA 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.700 174.700 0.000 0.000 1.109 1 T CA 0.000 62.095 62.100 -0.009 0.000 1.349 1 T CB 0.000 68.858 68.868 -0.017 0.000 0.612 2 D N 2.923 123.326 120.400 0.005 0.000 2.440 2 D HA 0.346 4.986 4.640 -0.000 0.000 0.252 2 D C 0.595 176.914 176.300 0.032 0.000 1.180 2 D CA -0.672 53.339 54.000 0.017 0.000 0.894 2 D CB 1.089 41.896 40.800 0.012 0.000 1.111 2 D HN 0.632 nan 8.370 nan 0.000 0.544 3 L N 2.518 123.780 121.223 0.065 0.000 2.611 3 L HA 0.040 4.380 4.340 -0.000 0.000 0.229 3 L C 2.247 179.219 176.870 0.171 0.000 1.137 3 L CA -0.060 54.855 54.840 0.125 0.000 0.901 3 L CB -0.166 42.020 42.059 0.211 0.000 1.098 3 L HN 0.270 nan 8.230 nan 0.000 0.456 4 S N 0.592 116.346 115.700 0.089 0.000 2.420 4 S HA -0.240 4.230 4.470 -0.000 0.000 0.237 4 S C 2.119 176.758 174.600 0.065 0.000 1.023 4 S CA 1.108 59.343 58.200 0.058 0.000 0.991 4 S CB -0.224 62.990 63.200 0.024 0.000 0.792 4 S HN 0.441 nan 8.310 nan 0.000 0.488 5 A N 1.304 124.164 122.820 0.067 0.000 1.898 5 A HA 0.033 4.353 4.320 -0.000 0.000 0.214 5 A C 2.281 179.918 177.584 0.089 0.000 1.183 5 A CA 1.238 53.309 52.037 0.057 0.000 0.622 5 A CB -0.724 18.298 19.000 0.037 0.000 0.824 5 A HN 0.488 nan 8.150 nan 0.000 0.444 6 Q N 0.108 119.985 119.800 0.129 0.000 2.124 6 Q HA -0.114 4.226 4.340 -0.000 0.000 0.202 6 Q C 1.994 178.212 176.000 0.364 0.000 0.977 6 Q CA 1.443 57.355 55.803 0.181 0.000 0.850 6 Q CB -0.101 28.687 28.738 0.085 0.000 0.901 6 Q HN 0.389 nan 8.270 nan 0.000 0.429 7 K N 0.252 120.854 120.400 0.337 0.000 2.032 7 K HA -0.150 4.170 4.320 -0.000 0.000 0.209 7 K C 1.993 178.631 176.600 0.063 0.000 1.048 7 K CA 1.298 57.638 56.287 0.088 0.000 0.927 7 K CB -0.311 32.118 32.500 -0.119 0.000 0.712 7 K HN 0.202 nan 8.250 nan 0.000 0.441 8 R N 0.868 121.404 120.500 0.059 0.000 2.081 8 R HA -0.066 4.274 4.340 -0.000 0.000 0.235 8 R C 2.414 178.746 176.300 0.054 0.000 1.131 8 R CA 1.115 57.238 56.100 0.039 0.000 0.960 8 R CB -0.219 30.100 30.300 0.031 0.000 0.856 8 R HN 0.095 nan 8.270 nan 0.000 0.436 9 L N 0.136 121.404 121.223 0.075 0.000 2.056 9 L HA -0.068 4.272 4.340 -0.000 0.000 0.207 9 L C 2.729 179.650 176.870 0.084 0.000 1.078 9 L CA 1.128 56.008 54.840 0.067 0.000 0.749 9 L CB -0.510 41.585 42.059 0.060 0.000 0.901 9 L HN 0.319 nan 8.230 nan 0.000 0.433 10 A N 0.120 123.023 122.820 0.138 0.000 1.933 10 A HA -0.167 4.153 4.320 -0.000 0.000 0.218 10 A C 2.507 180.152 177.584 0.102 0.000 1.175 10 A CA 1.711 53.846 52.037 0.164 0.000 0.628 10 A CB -0.624 18.580 19.000 0.340 0.000 0.814 10 A HN 0.400 nan 8.150 nan 0.000 0.444 11 A N -0.311 122.548 122.820 0.065 0.000 1.969 11 A HA -0.139 4.181 4.320 -0.000 0.000 0.218 11 A C 1.841 179.446 177.584 0.035 0.000 1.169 11 A CA 2.046 54.104 52.037 0.035 0.000 0.635 11 A CB -0.519 18.487 19.000 0.010 0.000 0.810 11 A HN 0.531 nan 8.150 nan 0.000 0.445 12 D N -0.806 119.616 120.400 0.038 0.000 2.123 12 D HA -0.107 4.533 4.640 -0.000 0.000 0.200 12 D C 1.814 178.134 176.300 0.033 0.000 0.976 12 D CA 1.413 55.432 54.000 0.031 0.000 0.831 12 D CB -0.116 40.701 40.800 0.028 0.000 0.974 12 D HN 0.121 nan 8.370 nan 0.000 0.469 13 V N 0.023 119.963 119.914 0.043 0.000 2.548 13 V HA -0.021 4.099 4.120 -0.000 0.000 0.249 13 V C 1.997 178.117 176.094 0.044 0.000 1.055 13 V CA 1.097 63.422 62.300 0.041 0.000 1.065 13 V CB -0.245 31.606 31.823 0.047 0.000 0.681 13 V HN 0.269 nan 8.190 nan 0.000 0.462 14 L N 0.121 121.375 121.223 0.053 0.000 2.591 14 L HA 0.185 4.525 4.340 -0.000 0.000 0.228 14 L C 0.993 177.885 176.870 0.037 0.000 1.133 14 L CA 0.887 55.757 54.840 0.051 0.000 0.880 14 L CB -0.479 41.620 42.059 0.067 0.000 1.033 14 L HN 0.479 nan 8.230 nan 0.000 0.450 15 D N 0.543 120.962 120.400 0.031 0.000 2.737 15 D HA -0.167 4.473 4.640 -0.000 0.000 0.238 15 D C -0.929 175.383 176.300 0.020 0.000 1.157 15 D CA 0.370 54.383 54.000 0.023 0.000 0.694 15 D CB -0.553 40.258 40.800 0.020 0.000 1.021 15 D HN -0.001 nan 8.370 nan 0.000 0.420 16 V N -0.677 119.249 119.914 0.020 0.000 3.188 16 V HA 0.801 4.921 4.120 -0.000 0.000 0.305 16 V C 1.193 177.293 176.094 0.009 0.000 1.232 16 V CA -0.760 61.549 62.300 0.015 0.000 1.043 16 V CB 2.067 33.902 31.823 0.020 0.000 1.068 16 V HN 0.303 nan 8.190 nan 0.000 0.439 17 G N 0.478 109.280 108.800 0.003 0.000 2.398 17 G HA2 0.278 4.238 3.960 -0.000 0.000 0.246 17 G HA3 0.278 4.238 3.960 -0.000 0.000 0.246 17 G C 0.588 175.480 174.900 -0.014 0.000 1.289 17 G CA -0.181 44.916 45.100 -0.004 0.000 0.869 17 G HN 0.865 nan 8.290 nan 0.000 0.543 18 K N 1.629 122.016 120.400 -0.022 0.000 2.107 18 K HA -0.177 4.143 4.320 -0.000 0.000 0.211 18 K C 1.834 178.396 176.600 -0.063 0.000 1.049 18 K CA 1.619 57.877 56.287 -0.049 0.000 0.927 18 K CB -0.005 32.465 32.500 -0.049 0.000 0.714 18 K HN 0.461 nan 8.250 nan 0.000 0.452 19 N N 0.734 119.410 118.700 -0.041 0.000 2.635 19 N HA -0.109 4.631 4.740 -0.000 0.000 0.191 19 N C 0.870 176.366 175.510 -0.024 0.000 1.155 19 N CA 0.794 53.822 53.050 -0.036 0.000 0.927 19 N CB 0.142 38.617 38.487 -0.021 0.000 0.976 19 N HN 0.258 nan 8.380 nan 0.000 0.448 20 R N 0.067 120.555 120.500 -0.020 0.000 2.476 20 R HA 0.123 4.463 4.340 -0.000 0.000 0.276 20 R C 0.244 176.556 176.300 0.020 0.000 0.941 20 R CA -0.103 56.000 56.100 0.005 0.000 1.088 20 R CB 0.999 31.305 30.300 0.009 0.000 1.216 20 R HN -0.028 nan 8.270 nan 0.000 0.533 21 V N -0.609 119.289 119.914 -0.027 0.000 2.546 21 V HA 0.392 4.512 4.120 -0.000 0.000 0.284 21 V C -1.109 174.966 176.094 -0.031 0.000 1.050 21 V CA -0.695 61.594 62.300 -0.018 0.000 0.981 21 V CB 1.255 33.022 31.823 -0.093 0.000 0.990 21 V HN 0.293 nan 8.190 nan 0.000 0.474 22 W N 6.746 127.998 121.300 -0.081 0.000 2.529 22 W HA 0.740 5.400 4.660 0.000 0.000 0.321 22 W C -1.634 174.995 176.519 0.185 0.000 1.047 22 W CA -1.117 56.214 57.345 -0.025 0.000 1.216 22 W CB 1.765 31.239 29.460 0.023 0.000 1.357 22 W HN 0.524 nan 8.180 nan 0.000 0.489 23 F N 5.435 124.978 119.950 -0.677 0.000 2.458 23 F HA 0.230 4.757 4.527 -0.000 0.000 0.336 23 F C 0.533 175.513 175.800 -1.367 0.000 1.114 23 F CA -1.821 55.767 58.000 -0.686 0.000 0.987 23 F CB 1.066 39.838 39.000 -0.380 0.000 1.130 23 F HN 0.303 nan 8.300 nan 0.000 0.458 24 N N 4.999 123.113 118.700 -0.977 0.000 2.452 24 N HA 0.077 4.817 4.740 -0.000 0.000 0.266 24 N C -1.875 173.401 175.510 -0.391 0.000 1.209 24 N CA -1.147 51.393 53.050 -0.850 0.000 0.929 24 N CB 1.403 39.793 38.487 -0.161 0.000 1.063 24 N HN 0.194 nan 8.380 nan 0.000 0.472 25 P HA -0.056 nan 4.420 nan 0.000 0.225 25 P C -0.014 177.245 177.300 -0.070 0.000 1.148 25 P CA 1.180 64.203 63.100 -0.130 0.000 0.779 25 P CB 0.290 31.956 31.700 -0.057 0.000 0.780 26 E N -0.853 119.320 120.200 -0.045 0.000 2.444 26 E HA 0.125 4.475 4.350 -0.000 0.000 0.191 26 E C 0.782 177.362 176.600 -0.035 0.000 1.041 26 E CA 0.026 56.415 56.400 -0.019 0.000 0.883 26 E CB 0.138 29.849 29.700 0.019 0.000 1.024 26 E HN 0.243 nan 8.360 nan 0.000 0.470 27 R N 0.255 120.711 120.500 -0.073 0.000 2.615 27 R HA 0.149 4.489 4.340 -0.000 0.000 0.448 27 R C 0.982 177.209 176.300 -0.122 0.000 1.009 27 R CA -0.019 56.031 56.100 -0.084 0.000 1.111 27 R CB 0.454 30.704 30.300 -0.083 0.000 1.461 27 R HN 0.133 nan 8.270 nan 0.000 0.587 28 Q N 0.196 119.933 119.800 -0.106 0.000 2.061 28 Q HA -0.138 4.202 4.340 -0.000 0.000 0.204 28 Q C 2.019 177.959 176.000 -0.101 0.000 0.984 28 Q CA 1.984 57.723 55.803 -0.107 0.000 0.846 28 Q CB -0.106 28.593 28.738 -0.065 0.000 0.902 28 Q HN 0.434 nan 8.270 nan 0.000 0.421 29 G N 1.644 110.400 108.800 -0.074 0.000 2.446 29 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.217 29 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.217 29 G C 1.017 175.871 174.900 -0.076 0.000 1.168 29 G CA 1.229 46.292 45.100 -0.062 0.000 0.771 29 G HN 0.278 nan 8.290 nan 0.000 0.551 30 D N 0.739 121.089 120.400 -0.085 0.000 2.097 30 D HA -0.097 4.543 4.640 -0.000 0.000 0.195 30 D C 2.596 178.818 176.300 -0.129 0.000 0.989 30 D CA 0.796 54.742 54.000 -0.090 0.000 0.827 30 D CB -0.182 40.569 40.800 -0.082 0.000 0.966 30 D HN 0.368 nan 8.370 nan 0.000 0.456 31 I N 1.534 121.987 120.570 -0.195 0.000 2.286 31 I HA -0.231 3.939 4.170 -0.000 0.000 0.248 31 I C 2.572 178.561 176.117 -0.214 0.000 1.115 31 I CA 0.799 61.920 61.300 -0.298 0.000 1.392 31 I CB -0.291 37.383 38.000 -0.543 0.000 1.065 31 I HN -0.092 nan 8.210 nan 0.000 0.418 32 A N 0.164 122.895 122.820 -0.149 0.000 2.019 32 A HA -0.209 4.111 4.320 -0.000 0.000 0.219 32 A C 1.775 179.317 177.584 -0.070 0.000 1.164 32 A CA 1.775 53.757 52.037 -0.091 0.000 0.644 32 A CB -0.398 18.563 19.000 -0.065 0.000 0.805 32 A HN 0.380 nan 8.150 nan 0.000 0.449 33 D N -0.248 120.109 120.400 -0.073 0.000 2.350 33 D HA 0.236 4.876 4.640 -0.000 0.000 0.213 33 D C 0.737 177.004 176.300 -0.054 0.000 1.031 33 D CA 0.682 54.650 54.000 -0.053 0.000 0.861 33 D CB -0.045 40.727 40.800 -0.046 0.000 0.926 33 D HN 0.380 nan 8.370 nan 0.000 0.520 34 A N 1.397 124.172 122.820 -0.075 0.000 2.476 34 A HA 0.117 4.437 4.320 -0.000 0.000 0.275 34 A C 1.118 178.675 177.584 -0.044 0.000 1.133 34 A CA -0.033 51.964 52.037 -0.067 0.000 0.797 34 A CB 0.001 18.940 19.000 -0.102 0.000 1.081 34 A HN -0.030 nan 8.150 nan 0.000 0.510 35 I N 1.990 122.543 120.570 -0.029 0.000 2.729 35 I HA 0.009 4.179 4.170 -0.000 0.000 0.256 35 I C 1.774 177.886 176.117 -0.009 0.000 1.115 35 I CA 1.710 63.000 61.300 -0.016 0.000 1.446 35 I CB -1.408 36.583 38.000 -0.013 0.000 1.176 35 I HN 0.692 nan 8.210 nan 0.000 0.446 36 T N -1.337 113.212 114.554 -0.009 0.000 2.884 36 T HA 0.356 4.706 4.350 -0.000 0.000 0.277 36 T C 1.186 175.886 174.700 -0.000 0.000 0.976 36 T CA -0.468 61.630 62.100 -0.003 0.000 0.956 36 T CB 1.693 70.559 68.868 -0.003 0.000 1.113 36 T HN 0.009 nan 8.240 nan 0.000 0.554 37 R N -0.160 120.344 120.500 0.006 0.000 2.090 37 R HA 0.013 4.353 4.340 -0.000 0.000 0.228 37 R C 2.407 178.711 176.300 0.008 0.000 1.110 37 R CA 1.042 57.149 56.100 0.012 0.000 0.973 37 R CB -0.343 29.966 30.300 0.015 0.000 0.869 37 R HN 0.706 nan 8.270 nan 0.000 0.440 38 E N 1.002 121.204 120.200 0.004 0.000 2.085 38 E HA -0.183 4.167 4.350 -0.000 0.000 0.194 38 E C 1.233 177.831 176.600 -0.003 0.000 0.994 38 E CA 1.481 57.883 56.400 0.002 0.000 0.801 38 E CB -0.129 29.572 29.700 0.001 0.000 0.743 38 E HN 0.197 nan 8.360 nan 0.000 0.453 39 D N -0.742 119.653 120.400 -0.010 0.000 2.178 39 D HA -0.119 4.521 4.640 -0.000 0.000 0.201 39 D C 1.894 178.178 176.300 -0.027 0.000 0.980 39 D CA 1.006 54.993 54.000 -0.021 0.000 0.842 39 D CB 0.020 40.802 40.800 -0.029 0.000 0.948 39 D HN 0.135 nan 8.370 nan 0.000 0.472 40 V N 1.147 121.051 119.914 -0.017 0.000 2.488 40 V HA -0.148 3.972 4.120 -0.000 0.000 0.246 40 V C 2.441 178.540 176.094 0.009 0.000 1.046 40 V CA 1.169 63.462 62.300 -0.011 0.000 1.053 40 V CB -0.322 31.510 31.823 0.015 0.000 0.679 40 V HN 0.107 nan 8.190 nan 0.000 0.458 41 R N 0.078 120.586 120.500 0.014 0.000 2.096 41 R HA -0.203 4.137 4.340 -0.000 0.000 0.235 41 R C 2.339 178.649 176.300 0.016 0.000 1.127 41 R CA 1.763 57.876 56.100 0.021 0.000 0.968 41 R CB -0.305 30.005 30.300 0.017 0.000 0.861 41 R HN 0.631 nan 8.270 nan 0.000 0.440 42 E N 1.240 121.443 120.200 0.005 0.000 2.017 42 E HA -0.171 4.179 4.350 -0.000 0.000 0.193 42 E C 2.000 178.601 176.600 0.003 0.000 0.997 42 E CA 0.997 57.398 56.400 0.002 0.000 0.804 42 E CB -0.024 29.672 29.700 -0.006 0.000 0.757 42 E HN 0.247 nan 8.360 nan 0.000 0.448 43 L N 0.526 121.742 121.223 -0.011 0.000 2.261 43 L HA -0.168 4.172 4.340 -0.000 0.000 0.216 43 L C 2.399 179.281 176.870 0.020 0.000 1.114 43 L CA 0.369 55.199 54.840 -0.017 0.000 0.777 43 L CB -0.170 41.847 42.059 -0.071 0.000 0.910 43 L HN 0.143 nan 8.230 nan 0.000 0.440 44 V N -0.481 119.454 119.914 0.035 0.000 2.323 44 V HA -0.240 3.880 4.120 -0.000 0.000 0.244 44 V C 2.068 178.197 176.094 0.058 0.000 1.041 44 V CA 1.757 64.097 62.300 0.067 0.000 1.025 44 V CB -0.352 31.510 31.823 0.066 0.000 0.656 44 V HN 0.417 nan 8.190 nan 0.000 0.451 45 D N -0.008 120.415 120.400 0.038 0.000 2.144 45 D HA -0.177 4.463 4.640 -0.000 0.000 0.199 45 D C 2.120 178.440 176.300 0.033 0.000 0.984 45 D CA 1.190 55.209 54.000 0.031 0.000 0.834 45 D CB -0.189 40.624 40.800 0.021 0.000 0.955 45 D HN 0.537 nan 8.370 nan 0.000 0.465 46 E N -0.282 119.937 120.200 0.031 0.000 2.333 46 E HA -0.024 4.326 4.350 -0.000 0.000 0.198 46 E C 1.327 177.959 176.600 0.053 0.000 1.007 46 E CA 0.675 57.095 56.400 0.033 0.000 0.845 46 E CB 0.025 29.738 29.700 0.022 0.000 0.766 46 E HN 0.372 nan 8.360 nan 0.000 0.507 47 G N -0.038 108.806 108.800 0.073 0.000 2.175 47 G HA2 -0.356 3.604 3.960 -0.000 0.000 0.244 47 G HA3 -0.356 3.604 3.960 -0.000 0.000 0.244 47 G C 1.006 176.020 174.900 0.190 0.000 0.982 47 G CA 0.385 45.548 45.100 0.106 0.000 0.641 47 G HN 0.424 nan 8.290 nan 0.000 0.527 48 A N -0.549 122.365 122.820 0.156 0.000 1.969 48 A HA 0.514 4.834 4.320 -0.000 0.000 0.218 48 A C 1.170 178.895 177.584 0.235 0.000 1.169 48 A CA 1.333 53.471 52.037 0.169 0.000 0.635 48 A CB -0.005 19.009 19.000 0.024 0.000 0.810 48 A HN 0.805 nan 8.150 nan 0.000 0.445 49 I N 0.156 120.858 120.570 0.221 0.000 2.362 49 I HA 0.326 4.496 4.170 -0.000 0.000 0.289 49 I C -0.446 175.874 176.117 0.338 0.000 0.994 49 I CA -0.268 61.224 61.300 0.321 0.000 1.158 49 I CB 1.581 39.711 38.000 0.216 0.000 1.315 49 I HN 0.353 nan 8.210 nan 0.000 0.451 50 Q N 4.054 124.121 119.800 0.446 0.000 2.683 50 Q HA 0.842 5.182 4.340 -0.000 0.000 0.302 50 Q C -1.159 174.980 176.000 0.232 0.000 1.042 50 Q CA -1.097 54.872 55.803 0.277 0.000 0.773 50 Q CB 2.711 31.562 28.738 0.188 0.000 1.508 50 Q HN 0.712 nan 8.270 nan 0.000 0.459 51 A N 1.136 124.029 122.820 0.121 0.000 2.319 51 A HA 0.565 4.885 4.320 -0.000 0.000 0.310 51 A C -1.046 176.561 177.584 0.039 0.000 1.152 51 A CA -0.573 51.514 52.037 0.084 0.000 0.783 51 A CB 0.951 19.986 19.000 0.059 0.000 1.184 51 A HN 0.498 nan 8.150 nan 0.000 0.474 52 K N 1.567 121.990 120.400 0.040 0.000 2.319 52 K HA 0.191 4.511 4.320 -0.000 0.000 0.265 52 K C -0.222 176.377 176.600 -0.002 0.000 1.000 52 K CA 0.223 56.512 56.287 0.003 0.000 0.943 52 K CB 0.368 32.880 32.500 0.019 0.000 0.950 52 K HN 0.725 nan 8.250 nan 0.000 0.485 53 D N 2.097 122.487 120.400 -0.016 0.000 2.344 53 D HA 0.045 4.685 4.640 -0.000 0.000 0.244 53 D C -0.219 176.077 176.300 -0.006 0.000 1.134 53 D CA -0.034 53.959 54.000 -0.011 0.000 0.930 53 D CB 0.881 41.670 40.800 -0.018 0.000 1.175 53 D HN 0.413 nan 8.370 nan 0.000 0.437 54 K N 0.345 120.743 120.400 -0.003 0.000 2.143 54 K HA 0.323 4.643 4.320 -0.000 0.000 0.272 54 K C 0.050 176.648 176.600 -0.003 0.000 1.001 54 K CA -0.853 55.433 56.287 -0.002 0.000 0.915 54 K CB 2.045 34.545 32.500 0.000 0.000 1.047 54 K HN 0.168 nan 8.250 nan 0.000 0.458 55 K N 0.967 121.366 120.400 -0.003 0.000 2.180 55 K HA 0.262 4.582 4.320 -0.000 0.000 0.251 55 K C -0.556 176.042 176.600 -0.002 0.000 1.014 55 K CA -0.405 55.881 56.287 -0.003 0.000 0.913 55 K CB 0.789 33.288 32.500 -0.002 0.000 1.008 55 K HN 0.892 nan 8.250 nan 0.000 0.490 56 G N 2.311 111.109 108.800 -0.002 0.000 2.733 56 G HA2 0.177 4.137 3.960 -0.000 0.000 0.289 56 G HA3 0.177 4.137 3.960 -0.000 0.000 0.289 56 G C -1.459 173.440 174.900 -0.001 0.000 1.473 56 G CA -0.812 44.287 45.100 -0.001 0.000 1.123 56 G HN 0.633 nan 8.290 nan 0.000 0.544 57 N N 0.918 119.618 118.700 -0.000 0.000 2.412 57 N HA 0.166 4.906 4.740 -0.000 0.000 0.254 57 N C 0.609 176.119 175.510 0.000 0.000 1.232 57 N CA 0.368 53.418 53.050 0.000 0.000 0.880 57 N CB 0.797 39.285 38.487 0.001 0.000 1.076 57 N HN 0.366 nan 8.380 nan 0.000 0.458 58 S N 1.925 117.625 115.700 0.000 0.000 2.528 58 S HA 0.179 4.649 4.470 -0.000 0.000 0.277 58 S C 1.165 175.766 174.600 0.001 0.000 1.297 58 S CA -0.454 57.746 58.200 0.000 0.000 1.052 58 S CB 1.014 64.214 63.200 -0.000 0.000 0.917 58 S HN 0.420 nan 8.310 nan 0.000 0.492 59 R N 1.750 122.251 120.500 0.002 0.000 2.427 59 R HA 0.135 4.475 4.340 -0.000 0.000 0.262 59 R C 2.015 178.316 176.300 0.003 0.000 0.943 59 R CA -0.014 56.088 56.100 0.003 0.000 1.081 59 R CB -0.035 30.267 30.300 0.003 0.000 1.166 59 R HN 0.802 nan 8.270 nan 0.000 0.534 60 G N 1.174 109.975 108.800 0.002 0.000 2.453 60 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.215 60 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.215 60 G C 1.408 176.310 174.900 0.004 0.000 1.201 60 G CA 0.336 45.437 45.100 0.002 0.000 0.784 60 G HN 0.222 nan 8.290 nan 0.000 0.545 61 R N 0.375 120.877 120.500 0.004 0.000 2.159 61 R HA 0.004 4.344 4.340 -0.000 0.000 0.237 61 R C 2.890 179.195 176.300 0.009 0.000 1.131 61 R CA 1.035 57.139 56.100 0.006 0.000 0.982 61 R CB -0.200 30.104 30.300 0.005 0.000 0.868 61 R HN 0.392 nan 8.270 nan 0.000 0.453 62 A N 0.893 123.718 122.820 0.008 0.000 1.854 62 A HA -0.108 4.212 4.320 -0.000 0.000 0.214 62 A C 1.953 179.544 177.584 0.011 0.000 1.192 62 A CA 0.876 52.919 52.037 0.010 0.000 0.611 62 A CB -0.267 18.738 19.000 0.008 0.000 0.832 62 A HN 0.188 nan 8.150 nan 0.000 0.442 63 R N -0.114 120.392 120.500 0.009 0.000 2.103 63 R HA -0.180 4.160 4.340 -0.000 0.000 0.242 63 R C 1.999 178.306 176.300 0.012 0.000 1.142 63 R CA 1.655 57.760 56.100 0.009 0.000 0.960 63 R CB -0.428 29.875 30.300 0.005 0.000 0.858 63 R HN 0.667 nan 8.270 nan 0.000 0.439 64 E N 0.169 120.376 120.200 0.011 0.000 2.150 64 E HA -0.174 4.176 4.350 -0.000 0.000 0.193 64 E C 2.126 178.741 176.600 0.025 0.000 0.985 64 E CA 0.653 57.062 56.400 0.014 0.000 0.814 64 E CB 0.007 29.713 29.700 0.011 0.000 0.752 64 E HN 0.230 nan 8.360 nan 0.000 0.466 65 R N 0.785 121.300 120.500 0.025 0.000 2.073 65 R HA -0.139 4.201 4.340 -0.000 0.000 0.229 65 R C 2.152 178.475 176.300 0.038 0.000 1.120 65 R CA 1.289 57.409 56.100 0.034 0.000 0.967 65 R CB 0.057 30.373 30.300 0.027 0.000 0.862 65 R HN 0.132 nan 8.270 nan 0.000 0.436 66 Q N 0.201 120.018 119.800 0.029 0.000 2.135 66 Q HA -0.196 4.144 4.340 -0.000 0.000 0.204 66 Q C 1.952 177.974 176.000 0.036 0.000 0.981 66 Q CA 2.019 57.839 55.803 0.028 0.000 0.856 66 Q CB 0.090 28.840 28.738 0.019 0.000 0.902 66 Q HN 0.316 nan 8.270 nan 0.000 0.425 67 K N 0.155 120.577 120.400 0.036 0.000 2.007 67 K HA -0.089 4.231 4.320 -0.000 0.000 0.206 67 K C 2.038 178.685 176.600 0.079 0.000 1.047 67 K CA 0.798 57.110 56.287 0.042 0.000 0.937 67 K CB 0.029 32.540 32.500 0.018 0.000 0.718 67 K HN -0.013 nan 8.250 nan 0.000 0.438 68 K N 1.169 121.624 120.400 0.092 0.000 2.044 68 K HA -0.179 4.141 4.320 -0.000 0.000 0.210 68 K C 2.164 178.854 176.600 0.151 0.000 1.049 68 K CA 1.558 57.943 56.287 0.163 0.000 0.927 68 K CB -0.342 32.251 32.500 0.154 0.000 0.713 68 K HN 0.182 nan 8.250 nan 0.000 0.443 69 R N 0.291 120.848 120.500 0.095 0.000 2.075 69 R HA -0.021 4.319 4.340 -0.000 0.000 0.232 69 R C 2.421 178.737 176.300 0.027 0.000 1.126 69 R CA 1.119 57.254 56.100 0.058 0.000 0.963 69 R CB -0.409 29.918 30.300 0.044 0.000 0.858 69 R HN 0.219 nan 8.270 nan 0.000 0.435 70 A N 0.283 123.128 122.820 0.042 0.000 1.972 70 A HA -0.207 4.113 4.320 -0.000 0.000 0.219 70 A C 1.769 179.374 177.584 0.034 0.000 1.169 70 A CA 1.081 53.137 52.037 0.031 0.000 0.635 70 A CB -0.537 18.488 19.000 0.041 0.000 0.810 70 A HN 0.467 nan 8.150 nan 0.000 0.446 71 Y N -0.008 120.229 120.300 -0.105 0.000 2.529 71 Y HA 0.310 4.860 4.550 -0.000 0.000 0.290 71 Y C 1.515 177.222 175.900 -0.322 0.000 1.177 71 Y CA 0.349 58.336 58.100 -0.189 0.000 1.305 71 Y CB -0.239 38.104 38.460 -0.196 0.000 1.047 71 Y HN 0.464 nan 8.280 nan 0.000 0.522 72 G N -0.459 108.186 108.800 -0.257 0.000 2.175 72 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.244 72 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.244 72 G C 0.003 174.813 174.900 -0.150 0.000 0.982 72 G CA 0.213 45.151 45.100 -0.271 0.000 0.641 72 G HN 0.452 nan 8.290 nan 0.000 0.527 73 H N -0.511 118.580 119.070 0.035 0.000 2.517 73 H HA 0.612 5.168 4.556 -0.000 0.000 0.346 73 H C 1.205 176.556 175.328 0.039 0.000 1.222 73 H CA 0.150 56.228 56.048 0.050 0.000 1.314 73 H CB 0.587 30.415 29.762 0.109 0.000 1.609 73 H HN 0.323 nan 8.280 nan 0.000 0.571 74 Q N -0.233 119.673 119.800 0.177 0.000 2.478 74 Q HA -0.182 4.158 4.340 -0.000 0.000 0.286 74 Q C -0.465 175.574 176.000 0.065 0.000 1.299 74 Q CA 0.723 56.582 55.803 0.093 0.000 0.826 74 Q CB -0.774 28.016 28.738 0.088 0.000 1.199 74 Q HN 0.546 nan 8.270 nan 0.000 0.451 75 K N -1.121 119.315 120.400 0.061 0.000 2.895 75 K HA 0.219 4.539 4.320 -0.000 0.000 0.200 75 K C 0.376 176.994 176.600 0.030 0.000 1.133 75 K CA 0.245 56.554 56.287 0.038 0.000 1.060 75 K CB 1.146 33.664 32.500 0.030 0.000 0.735 75 K HN 0.242 nan 8.250 nan 0.000 0.451 76 G N 0.858 109.676 108.800 0.031 0.000 2.572 76 G HA2 0.455 4.415 3.960 -0.000 0.000 0.261 76 G HA3 0.455 4.415 3.960 -0.000 0.000 0.261 76 G C 0.323 175.232 174.900 0.015 0.000 1.197 76 G CA -0.304 44.809 45.100 0.022 0.000 0.870 76 G HN 0.247 nan 8.290 nan 0.000 0.548 77 A N -0.639 122.188 122.820 0.011 0.000 0.000 77 A HA 0.715 5.035 4.320 -0.000 0.000 0.000 77 A C 0.958 178.546 177.584 0.008 0.000 0.000 77 A CA 0.845 52.888 52.037 0.008 0.000 0.000 77 A CB -0.029 18.975 19.000 0.006 0.000 0.000 77 A HN 2.175 nan 8.150 nan 0.000 0.000 78 G N -2.917 nan 108.800 nan 0.000 0.000 78 G HA2 0.438 4.398 3.960 -0.000 0.000 0.000 78 G HA3 0.438 4.398 3.960 -0.000 0.000 0.000 78 G C 0.095 175.001 174.900 0.010 0.000 0.000 78 G CA 0.426 45.531 45.100 0.008 0.000 0.000 78 G HN 0.802 nan 8.290 nan 0.000 0.000 79 S N -0.750 114.958 115.700 0.012 0.000 2.502 79 S HA 0.172 4.642 4.470 -0.000 0.000 0.215 79 S C 1.086 175.693 174.600 0.012 0.000 1.009 79 S CA -0.052 58.156 58.200 0.014 0.000 0.908 79 S CB 0.044 63.256 63.200 0.019 0.000 0.801 79 S HN 0.453 nan 8.310 nan 0.000 0.505 80 R N 1.344 121.851 120.500 0.011 0.000 2.438 80 R HA 0.282 4.622 4.340 -0.000 0.000 0.287 80 R C 0.680 176.985 176.300 0.008 0.000 1.077 80 R CA 0.030 56.136 56.100 0.009 0.000 1.034 80 R CB 0.482 30.787 30.300 0.008 0.000 0.993 80 R HN -0.079 nan 8.270 nan 0.000 0.459 81 K N 0.938 121.342 120.400 0.007 0.000 2.424 81 K HA 0.192 4.512 4.320 -0.000 0.000 0.198 81 K C 0.555 177.158 176.600 0.005 0.000 1.190 81 K CA 0.439 56.729 56.287 0.006 0.000 0.935 81 K CB 0.799 33.303 32.500 0.006 0.000 1.087 81 K HN 0.688 nan 8.250 nan 0.000 0.524 82 G N 0.612 109.415 108.800 0.005 0.000 2.528 82 G HA2 0.296 4.256 3.960 -0.000 0.000 0.289 82 G HA3 0.296 4.256 3.960 -0.000 0.000 0.289 82 G C -0.809 174.093 174.900 0.004 0.000 1.192 82 G CA -0.373 44.730 45.100 0.005 0.000 0.921 82 G HN 0.049 nan 8.290 nan 0.000 0.512 83 K N -0.306 120.096 120.400 0.003 0.000 2.230 83 K HA 0.438 4.758 4.320 -0.000 0.000 0.253 83 K C 1.513 178.115 176.600 0.004 0.000 1.008 83 K CA 0.565 56.853 56.287 0.003 0.000 0.910 83 K CB 0.780 33.280 32.500 0.001 0.000 0.994 83 K HN 0.374 nan 8.250 nan 0.000 0.495 84 A N 2.028 124.850 122.820 0.003 0.000 1.865 84 A HA -0.117 4.203 4.320 -0.000 0.000 0.217 84 A C 2.025 179.612 177.584 0.006 0.000 1.191 84 A CA 2.211 54.250 52.037 0.004 0.000 0.623 84 A CB -1.547 17.455 19.000 0.003 0.000 0.826 84 A HN 0.864 nan 8.150 nan 0.000 0.444 85 G N -1.211 107.592 108.800 0.005 0.000 2.535 85 G HA2 0.086 4.046 3.960 -0.000 0.000 0.218 85 G HA3 0.086 4.046 3.960 -0.000 0.000 0.218 85 G C 1.404 176.309 174.900 0.008 0.000 1.122 85 G CA 1.304 46.408 45.100 0.006 0.000 0.769 85 G HN 0.831 nan 8.290 nan 0.000 0.549 86 A N 0.490 123.314 122.820 0.006 0.000 1.984 86 A HA 0.230 4.550 4.320 -0.000 0.000 0.214 86 A C 2.377 179.966 177.584 0.008 0.000 1.173 86 A CA 0.745 52.786 52.037 0.007 0.000 0.673 86 A CB -0.110 18.893 19.000 0.005 0.000 0.830 86 A HN 0.313 nan 8.150 nan 0.000 0.453 87 R N -1.073 119.432 120.500 0.008 0.000 2.148 87 R HA 0.033 4.373 4.340 -0.000 0.000 0.223 87 R C 0.677 176.983 176.300 0.010 0.000 1.088 87 R CA 1.135 57.240 56.100 0.008 0.000 0.985 87 R CB 0.066 30.370 30.300 0.007 0.000 0.880 87 R HN 0.618 nan 8.270 nan 0.000 0.451 88 Q N 0.695 120.502 119.800 0.012 0.000 2.296 88 Q HA 0.117 4.457 4.340 -0.000 0.000 0.254 88 Q C -1.630 174.381 176.000 0.020 0.000 0.936 88 Q CA -0.601 55.212 55.803 0.015 0.000 0.834 88 Q CB 1.207 29.954 28.738 0.015 0.000 1.340 88 Q HN -0.087 nan 8.270 nan 0.000 0.428 89 N N 1.921 120.635 118.700 0.023 0.000 2.438 89 N HA -0.032 4.708 4.740 -0.000 0.000 0.267 89 N C 0.754 176.289 175.510 0.043 0.000 1.222 89 N CA 1.017 54.084 53.050 0.028 0.000 0.930 89 N CB 1.262 39.766 38.487 0.029 0.000 1.083 89 N HN 0.786 nan 8.380 nan 0.000 0.476 90 S N 4.610 120.334 115.700 0.040 0.000 2.343 90 S HA -0.168 4.302 4.470 -0.000 0.000 0.219 90 S C 1.696 176.356 174.600 0.100 0.000 1.033 90 S CA 0.769 59.003 58.200 0.057 0.000 1.014 90 S CB -0.346 62.871 63.200 0.029 0.000 0.915 90 S HN 0.633 nan 8.310 nan 0.000 0.435 91 K N 1.452 121.899 120.400 0.078 0.000 2.074 91 K HA -0.195 4.125 4.320 -0.000 0.000 0.209 91 K C 2.254 178.965 176.600 0.185 0.000 1.048 91 K CA 2.026 58.385 56.287 0.120 0.000 0.926 91 K CB -0.483 32.055 32.500 0.063 0.000 0.713 91 K HN 0.688 nan 8.250 nan 0.000 0.444 92 E N 0.343 120.611 120.200 0.112 0.000 2.051 92 E HA -0.210 4.140 4.350 -0.000 0.000 0.192 92 E C 1.689 178.339 176.600 0.084 0.000 0.991 92 E CA 1.742 58.193 56.400 0.086 0.000 0.799 92 E CB -0.133 29.599 29.700 0.052 0.000 0.748 92 E HN 0.334 nan 8.360 nan 0.000 0.449 93 D N -0.253 120.202 120.400 0.091 0.000 2.178 93 D HA -0.194 4.446 4.640 -0.000 0.000 0.201 93 D C 1.609 177.969 176.300 0.099 0.000 0.980 93 D CA 1.179 55.223 54.000 0.074 0.000 0.842 93 D CB -0.254 40.590 40.800 0.073 0.000 0.948 93 D HN 0.430 nan 8.370 nan 0.000 0.472 94 W N 1.572 122.864 121.300 -0.012 0.000 2.381 94 W HA -0.111 4.549 4.660 -0.000 0.000 0.301 94 W C 1.476 177.986 176.519 -0.016 0.000 1.205 94 W CA 1.154 58.489 57.345 -0.016 0.000 1.285 94 W CB -0.226 29.222 29.460 -0.020 0.000 1.133 94 W HN 0.034 nan 8.180 nan 0.000 0.521 95 E N 0.544 120.700 120.200 -0.073 0.000 2.085 95 E HA -0.247 4.103 4.350 -0.000 0.000 0.194 95 E C 2.362 178.820 176.600 -0.236 0.000 0.994 95 E CA 1.866 58.152 56.400 -0.190 0.000 0.801 95 E CB -0.562 29.141 29.700 0.006 0.000 0.743 95 E HN 0.116 nan 8.360 nan 0.000 0.453 96 S N 0.590 116.206 115.700 -0.139 0.000 2.343 96 S HA -0.185 4.285 4.470 -0.000 0.000 0.219 96 S C 1.999 176.494 174.600 -0.175 0.000 1.033 96 S CA 1.220 59.350 58.200 -0.117 0.000 1.014 96 S CB -0.031 63.134 63.200 -0.058 0.000 0.915 96 S HN 0.143 nan 8.310 nan 0.000 0.435 97 R N 0.099 120.473 120.500 -0.210 0.000 2.073 97 R HA -0.010 4.330 4.340 -0.000 0.000 0.234 97 R C 2.277 178.366 176.300 -0.352 0.000 1.134 97 R CA 1.542 57.505 56.100 -0.228 0.000 0.952 97 R CB -0.467 29.733 30.300 -0.167 0.000 0.850 97 R HN 0.387 nan 8.270 nan 0.000 0.433 98 I N 1.172 121.351 120.570 -0.651 0.000 2.361 98 I HA -0.224 3.946 4.170 -0.000 0.000 0.251 98 I C 1.958 177.842 176.117 -0.388 0.000 1.133 98 I CA 1.444 62.322 61.300 -0.704 0.000 1.413 98 I CB -0.400 36.850 38.000 -1.251 0.000 1.073 98 I HN 0.163 nan 8.210 nan 0.000 0.424 99 R N 0.115 120.436 120.500 -0.299 0.000 2.090 99 R HA -0.040 4.300 4.340 -0.000 0.000 0.228 99 R C 2.286 178.515 176.300 -0.118 0.000 1.110 99 R CA 1.297 57.298 56.100 -0.164 0.000 0.973 99 R CB -0.316 29.912 30.300 -0.120 0.000 0.869 99 R HN 0.333 nan 8.270 nan 0.000 0.440 100 A N 1.009 123.751 122.820 -0.129 0.000 1.933 100 A HA -0.202 4.118 4.320 -0.000 0.000 0.218 100 A C 1.953 179.488 177.584 -0.083 0.000 1.175 100 A CA 1.224 53.208 52.037 -0.088 0.000 0.628 100 A CB -0.275 18.675 19.000 -0.084 0.000 0.814 100 A HN 0.316 nan 8.150 nan 0.000 0.444 101 Q N -1.175 118.554 119.800 -0.118 0.000 2.245 101 Q HA -0.012 4.328 4.340 -0.000 0.000 0.201 101 Q C 2.212 178.165 176.000 -0.079 0.000 0.955 101 Q CA 0.880 56.620 55.803 -0.105 0.000 0.870 101 Q CB 0.014 28.682 28.738 -0.116 0.000 0.945 101 Q HN 0.615 nan 8.270 nan 0.000 0.461 102 R N -0.696 119.755 120.500 -0.081 0.000 2.127 102 R HA 0.020 4.360 4.340 -0.000 0.000 0.217 102 R C 2.109 178.465 176.300 0.094 0.000 1.074 102 R CA 1.194 57.303 56.100 0.015 0.000 0.991 102 R CB 0.129 30.427 30.300 -0.003 0.000 0.895 102 R HN 0.119 nan 8.270 nan 0.000 0.450 103 T N 1.107 115.681 114.554 0.033 0.000 2.737 103 T HA -0.142 4.208 4.350 -0.000 0.000 0.265 103 T C 1.600 176.327 174.700 0.045 0.000 1.038 103 T CA 1.340 63.463 62.100 0.040 0.000 1.144 103 T CB -0.076 68.796 68.868 0.006 0.000 0.866 103 T HN 0.044 nan 8.240 nan 0.000 0.434 104 K N 1.606 122.018 120.400 0.020 0.000 2.000 104 K HA -0.063 4.257 4.320 -0.000 0.000 0.218 104 K C 2.064 178.698 176.600 0.056 0.000 1.053 104 K CA 1.605 57.900 56.287 0.013 0.000 0.946 104 K CB -1.017 31.468 32.500 -0.024 0.000 0.723 104 K HN 0.300 nan 8.250 nan 0.000 0.446 105 L N 0.047 121.329 121.223 0.099 0.000 2.081 105 L HA -0.174 4.166 4.340 -0.000 0.000 0.212 105 L C 2.775 179.824 176.870 0.299 0.000 1.080 105 L CA 1.556 56.528 54.840 0.220 0.000 0.754 105 L CB -0.428 41.793 42.059 0.270 0.000 0.893 105 L HN 0.266 nan 8.230 nan 0.000 0.433 106 R N 0.091 120.737 120.500 0.244 0.000 2.148 106 R HA -0.135 4.205 4.340 -0.000 0.000 0.227 106 R C 2.115 178.423 176.300 0.013 0.000 1.103 106 R CA 1.117 57.286 56.100 0.114 0.000 0.983 106 R CB 0.081 30.447 30.300 0.109 0.000 0.874 106 R HN 0.489 nan 8.270 nan 0.000 0.451 107 E N 0.224 120.442 120.200 0.031 0.000 2.051 107 E HA -0.134 4.216 4.350 -0.000 0.000 0.189 107 E C 2.033 178.631 176.600 -0.003 0.000 0.979 107 E CA 0.785 57.187 56.400 0.003 0.000 0.803 107 E CB -0.053 29.651 29.700 0.006 0.000 0.761 107 E HN 0.285 nan 8.360 nan 0.000 0.451 108 L N 0.943 122.178 121.223 0.020 0.000 2.189 108 L HA -0.210 4.130 4.340 -0.000 0.000 0.214 108 L C 2.751 179.622 176.870 0.001 0.000 1.097 108 L CA 1.109 55.961 54.840 0.019 0.000 0.764 108 L CB -0.373 41.714 42.059 0.045 0.000 0.900 108 L HN 0.113 nan 8.230 nan 0.000 0.436 109 R N 0.130 120.611 120.500 -0.031 0.000 2.055 109 R HA -0.128 4.212 4.340 -0.000 0.000 0.226 109 R C 1.848 178.081 176.300 -0.113 0.000 1.135 109 R CA 1.591 57.620 56.100 -0.118 0.000 0.959 109 R CB -0.016 30.061 30.300 -0.372 0.000 0.854 109 R HN 0.311 nan 8.270 nan 0.000 0.431 110 D N 0.377 120.713 120.400 -0.107 0.000 2.178 110 D HA -0.187 4.453 4.640 -0.000 0.000 0.202 110 D C 1.464 177.734 176.300 -0.051 0.000 0.974 110 D CA 1.014 54.965 54.000 -0.081 0.000 0.841 110 D CB -0.197 40.562 40.800 -0.069 0.000 0.953 110 D HN 0.481 nan 8.370 nan 0.000 0.478 111 E N 0.206 120.383 120.200 -0.039 0.000 2.472 111 E HA -0.052 4.298 4.350 -0.000 0.000 0.200 111 E C 1.241 177.827 176.600 -0.023 0.000 1.046 111 E CA 0.786 57.170 56.400 -0.026 0.000 0.871 111 E CB -0.049 29.640 29.700 -0.018 0.000 0.806 111 E HN 0.283 nan 8.360 nan 0.000 0.533 112 G N -0.267 108.516 108.800 -0.029 0.000 2.268 112 G HA2 -0.386 3.574 3.960 -0.000 0.000 0.240 112 G HA3 -0.386 3.574 3.960 -0.000 0.000 0.240 112 G C 1.085 175.978 174.900 -0.012 0.000 1.010 112 G CA 0.676 45.762 45.100 -0.023 0.000 0.618 112 G HN 0.377 nan 8.290 nan 0.000 0.516 113 T N 1.199 115.748 114.554 -0.007 0.000 2.516 113 T HA -0.047 4.303 4.350 -0.000 0.000 0.261 113 T C 1.368 176.076 174.700 0.013 0.000 1.130 113 T CA 1.388 63.489 62.100 0.002 0.000 1.193 113 T CB -0.192 68.678 68.868 0.004 0.000 0.864 113 T HN 0.408 nan 8.240 nan 0.000 0.410 114 L N 2.395 123.635 121.223 0.029 0.000 2.305 114 L HA 0.326 4.666 4.340 -0.000 0.000 0.281 114 L C 0.755 177.656 176.870 0.052 0.000 1.085 114 L CA -0.833 54.043 54.840 0.060 0.000 0.813 114 L CB 0.915 43.046 42.059 0.120 0.000 1.157 114 L HN 0.311 nan 8.230 nan 0.000 0.436 115 S N 0.534 116.267 115.700 0.054 0.000 2.593 115 S HA 0.061 4.531 4.470 -0.000 0.000 0.269 115 S C 1.261 175.908 174.600 0.079 0.000 1.334 115 S CA -0.242 57.982 58.200 0.040 0.000 1.015 115 S CB 1.380 64.601 63.200 0.036 0.000 0.912 115 S HN 0.735 nan 8.310 nan 0.000 0.541 116 S N 1.697 117.422 115.700 0.043 0.000 2.440 116 S HA -0.140 4.330 4.470 -0.000 0.000 0.238 116 S C 1.663 176.362 174.600 0.165 0.000 1.010 116 S CA 1.251 59.500 58.200 0.083 0.000 0.972 116 S CB -1.005 62.202 63.200 0.011 0.000 0.774 116 S HN 0.686 nan 8.310 nan 0.000 0.501 117 S N 2.059 117.823 115.700 0.107 0.000 2.414 117 S HA -0.027 4.443 4.470 -0.000 0.000 0.227 117 S C 2.067 176.732 174.600 0.109 0.000 1.022 117 S CA 0.892 59.149 58.200 0.095 0.000 0.958 117 S CB -0.261 62.976 63.200 0.061 0.000 0.797 117 S HN 0.711 nan 8.310 nan 0.000 0.493 118 Q N -0.277 119.595 119.800 0.120 0.000 2.212 118 Q HA -0.018 4.322 4.340 -0.000 0.000 0.199 118 Q C 1.857 177.950 176.000 0.155 0.000 0.950 118 Q CA 0.963 56.837 55.803 0.118 0.000 0.863 118 Q CB -0.378 28.418 28.738 0.096 0.000 0.944 118 Q HN 0.667 nan 8.270 nan 0.000 0.465 119 Y N 2.139 122.472 120.300 0.055 0.000 2.097 119 Y HA -0.293 4.257 4.550 -0.000 0.000 0.282 119 Y C 2.442 178.406 175.900 0.106 0.000 1.152 119 Y CA 1.851 59.991 58.100 0.068 0.000 1.136 119 Y CB -0.082 38.397 38.460 0.031 0.000 0.975 119 Y HN -0.107 nan 8.280 nan 0.000 0.498 120 R N 0.975 121.477 120.500 0.003 0.000 2.097 120 R HA -0.212 4.128 4.340 -0.000 0.000 0.236 120 R C 2.093 178.386 176.300 -0.012 0.000 1.135 120 R CA 2.202 58.253 56.100 -0.082 0.000 0.934 120 R CB -1.327 28.997 30.300 0.040 0.000 0.846 120 R HN 0.562 nan 8.270 nan 0.000 0.431 121 D N -0.554 119.877 120.400 0.053 0.000 2.157 121 D HA -0.204 4.436 4.640 -0.000 0.000 0.191 121 D C 1.869 178.241 176.300 0.119 0.000 1.004 121 D CA 1.901 55.955 54.000 0.091 0.000 0.854 121 D CB -0.138 40.731 40.800 0.115 0.000 0.936 121 D HN 0.321 nan 8.370 nan 0.000 0.446 122 L N -1.041 120.251 121.223 0.115 0.000 2.027 122 L HA -0.137 4.203 4.340 -0.000 0.000 0.206 122 L C 2.312 179.255 176.870 0.122 0.000 1.074 122 L CA 1.148 56.085 54.840 0.161 0.000 0.745 122 L CB -0.721 41.394 42.059 0.092 0.000 0.898 122 L HN 0.192 nan 8.230 nan 0.000 0.433 123 Y N 1.445 121.629 120.300 -0.195 0.000 2.053 123 Y HA -0.368 4.182 4.550 -0.000 0.000 0.277 123 Y C 2.413 178.273 175.900 -0.067 0.000 1.159 123 Y CA 2.102 60.067 58.100 -0.225 0.000 1.125 123 Y CB -0.216 37.950 38.460 -0.491 0.000 0.969 123 Y HN 0.235 nan 8.280 nan 0.000 0.492 124 D N -0.118 120.395 120.400 0.189 0.000 2.221 124 D HA -0.157 4.483 4.640 -0.000 0.000 0.204 124 D C 1.881 178.201 176.300 0.033 0.000 0.982 124 D CA 1.347 55.419 54.000 0.120 0.000 0.857 124 D CB -0.136 40.729 40.800 0.108 0.000 0.934 124 D HN 0.498 nan 8.370 nan 0.000 0.475 125 K N 0.334 120.761 120.400 0.045 0.000 2.186 125 K HA 0.103 4.423 4.320 -0.000 0.000 0.202 125 K C 2.126 178.673 176.600 -0.088 0.000 1.052 125 K CA 0.633 56.893 56.287 -0.045 0.000 0.965 125 K CB 0.137 32.609 32.500 -0.045 0.000 0.746 125 K HN -0.014 nan 8.250 nan 0.000 0.457 126 A N 1.495 124.375 122.820 0.099 0.000 1.877 126 A HA -0.096 4.224 4.320 -0.000 0.000 0.216 126 A C 2.390 179.981 177.584 0.011 0.000 1.186 126 A CA 1.919 54.033 52.037 0.128 0.000 0.620 126 A CB -1.186 17.846 19.000 0.053 0.000 0.822 126 A HN 0.398 nan 8.150 nan 0.000 0.443 127 G N -0.983 107.779 108.800 -0.065 0.000 2.498 127 G HA2 0.114 4.074 3.960 -0.000 0.000 0.219 127 G HA3 0.114 4.074 3.960 -0.000 0.000 0.219 127 G C 1.217 176.176 174.900 0.098 0.000 1.119 127 G CA 1.073 46.196 45.100 0.037 0.000 0.766 127 G HN 0.753 nan 8.290 nan 0.000 0.552 128 G N -0.587 108.218 108.800 0.009 0.000 2.985 128 G HA2 0.381 4.341 3.960 -0.000 0.000 0.209 128 G HA3 0.381 4.341 3.960 -0.000 0.000 0.209 128 G C 1.122 175.989 174.900 -0.054 0.000 1.165 128 G CA 0.415 45.491 45.100 -0.040 0.000 0.776 128 G HN 1.294 nan 8.290 nan 0.000 0.541 129 G N 0.337 109.154 108.800 0.028 0.000 2.212 129 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.255 129 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.255 129 G C 0.802 175.615 174.900 -0.145 0.000 1.062 129 G CA 0.413 45.548 45.100 0.059 0.000 0.815 129 G HN 0.361 nan 8.290 nan 0.000 0.497 130 E N -0.994 118.969 120.200 -0.394 0.000 2.170 130 E HA 0.099 4.449 4.350 -0.000 0.000 0.191 130 E C 0.667 176.757 176.600 -0.850 0.000 0.981 130 E CA 0.701 56.646 56.400 -0.758 0.000 0.830 130 E CB 0.080 29.038 29.700 -1.236 0.000 0.775 130 E HN 0.637 nan 8.360 nan 0.000 0.470 131 F N 1.178 121.080 119.950 -0.079 0.000 2.411 131 F HA 0.239 4.766 4.527 -0.000 0.000 0.352 131 F C 1.246 177.031 175.800 -0.025 0.000 1.123 131 F CA -0.887 57.074 58.000 -0.066 0.000 1.044 131 F CB 1.265 40.217 39.000 -0.081 0.000 1.135 131 F HN -0.278 nan 8.300 nan 0.000 0.461 132 D N 0.955 121.436 120.400 0.134 0.000 2.219 132 D HA -0.064 4.576 4.640 -0.000 0.000 0.205 132 D C 0.682 177.028 176.300 0.077 0.000 0.970 132 D CA 1.173 55.226 54.000 0.087 0.000 0.851 132 D CB 0.242 41.079 40.800 0.062 0.000 0.943 132 D HN 0.530 nan 8.370 nan 0.000 0.488 133 S N -2.205 113.549 115.700 0.089 0.000 2.655 133 S HA 0.248 4.718 4.470 -0.000 0.000 0.266 133 S C 0.727 175.339 174.600 0.020 0.000 1.149 133 S CA -0.735 57.487 58.200 0.037 0.000 0.818 133 S CB 1.427 64.641 63.200 0.024 0.000 1.130 133 S HN -0.198 nan 8.310 nan 0.000 0.476 134 V N 1.502 121.406 119.914 -0.018 0.000 2.261 134 V HA -0.083 4.037 4.120 -0.000 0.000 0.246 134 V C 3.121 179.191 176.094 -0.039 0.000 1.047 134 V CA 2.646 64.918 62.300 -0.046 0.000 1.015 134 V CB -1.687 30.110 31.823 -0.043 0.000 0.642 134 V HN 1.063 nan 8.190 nan 0.000 0.446 135 A N 0.012 122.823 122.820 -0.015 0.000 1.927 135 A HA -0.372 3.948 4.320 -0.000 0.000 0.220 135 A C 2.028 179.619 177.584 0.012 0.000 1.185 135 A CA 2.606 54.641 52.037 -0.004 0.000 0.639 135 A CB -0.851 18.152 19.000 0.005 0.000 0.820 135 A HN 0.611 nan 8.150 nan 0.000 0.451 136 D N -1.183 119.239 120.400 0.037 0.000 2.219 136 D HA -0.085 4.555 4.640 -0.000 0.000 0.205 136 D C 1.717 178.075 176.300 0.098 0.000 0.970 136 D CA 1.015 55.070 54.000 0.091 0.000 0.851 136 D CB -0.113 40.762 40.800 0.126 0.000 0.943 136 D HN 0.323 nan 8.370 nan 0.000 0.488 137 L N 0.660 121.852 121.223 -0.053 0.000 2.072 137 L HA -0.011 4.329 4.340 -0.000 0.000 0.205 137 L C 1.806 178.542 176.870 -0.223 0.000 1.079 137 L CA 1.689 56.274 54.840 -0.425 0.000 0.752 137 L CB -0.547 41.193 42.059 -0.532 0.000 0.906 137 L HN -0.012 nan 8.230 nan 0.000 0.436 138 E N -0.424 119.713 120.200 -0.106 0.000 2.051 138 E HA -0.239 4.111 4.350 -0.000 0.000 0.192 138 E C 2.295 178.891 176.600 -0.007 0.000 0.991 138 E CA 1.274 57.642 56.400 -0.054 0.000 0.799 138 E CB -0.240 29.438 29.700 -0.037 0.000 0.748 138 E HN 0.445 nan 8.360 nan 0.000 0.449 139 R N -0.028 120.489 120.500 0.028 0.000 2.113 139 R HA -0.234 4.106 4.340 -0.000 0.000 0.244 139 R C 2.384 178.736 176.300 0.087 0.000 1.142 139 R CA 1.889 58.023 56.100 0.056 0.000 0.953 139 R CB -0.494 29.855 30.300 0.082 0.000 0.860 139 R HN 0.288 nan 8.270 nan 0.000 0.438 140 Y N 1.158 121.466 120.300 0.013 0.000 2.163 140 Y HA -0.150 4.400 4.550 0.000 0.000 0.288 140 Y C 2.024 177.930 175.900 0.009 0.000 1.136 140 Y CA 1.426 59.561 58.100 0.058 0.000 1.147 140 Y CB -0.222 38.348 38.460 0.183 0.000 0.987 140 Y HN -0.027 nan 8.280 nan 0.000 0.509 141 I N 0.156 120.714 120.570 -0.020 0.000 2.264 141 I HA -0.284 3.886 4.170 -0.000 0.000 0.248 141 I C 0.594 176.637 176.117 -0.123 0.000 1.111 141 I CA 1.451 62.692 61.300 -0.098 0.000 1.382 141 I CB -0.468 37.503 38.000 -0.048 0.000 1.060 141 I HN 0.164 nan 8.210 nan 0.000 0.418 142 D N 2.537 122.887 120.400 -0.083 0.000 2.977 142 D HA 0.329 4.969 4.640 -0.000 0.000 0.241 142 D C 0.733 176.978 176.300 -0.092 0.000 1.206 142 D CA 0.612 54.571 54.000 -0.068 0.000 0.902 142 D CB -0.431 40.347 40.800 -0.036 0.000 1.131 142 D HN 0.340 nan 8.370 nan 0.000 0.447 143 A N 0.000 122.728 122.820 -0.154 0.000 2.254 143 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 143 A CA 0.000 51.937 52.037 -0.167 0.000 0.836 143 A CB 0.000 18.943 19.000 -0.095 0.000 0.831 143 A HN 0.000 nan 8.150 nan 0.000 0.486