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 2ha8_1_A DATA FIRST_RESID 20 DATA SEQUENCE LGKSISRLIV VASLIDKPTN LGGLCRTCEV FGASVLVVGS LQCISDKQFQ DATA SEQUENCE HLSVSAEQWL PLVEVKPPQL IDYLQQKKTE GYTIIGVEQT AKSLDLTQYC DATA SEQUENCE FPEKSLLLLG NEREGIPANL IQQLDVCVEI PQQGIIRSLN VHVSGALLIW DATA SEQUENCE EYTRQQLLS 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 20 L HA 0.000 nan 4.340 nan 0.000 0.249 20 L C 0.000 176.872 176.870 0.003 0.000 1.165 20 L CA 0.000 54.841 54.840 0.002 0.000 0.813 20 L CB 0.000 42.059 42.059 0.001 0.000 0.961 21 G N 2.454 111.257 108.800 0.004 0.000 3.225 21 G HA2 -0.023 3.937 3.960 0.000 0.000 0.686 21 G HA3 -0.023 3.937 3.960 0.000 0.000 0.686 21 G C -1.071 173.835 174.900 0.010 0.000 1.105 21 G CA -0.487 44.617 45.100 0.007 0.000 0.831 21 G HN 0.702 nan 8.290 nan 0.000 0.578 22 K N 1.836 122.244 120.400 0.014 0.000 2.240 22 K HA 0.630 4.950 4.320 0.000 0.000 0.271 22 K C 0.688 177.303 176.600 0.025 0.000 1.018 22 K CA -0.561 55.738 56.287 0.020 0.000 0.874 22 K CB 0.671 33.184 32.500 0.022 0.000 1.098 22 K HN 0.481 nan 8.250 nan 0.000 0.458 23 S N 3.865 119.581 115.700 0.027 0.000 2.576 23 S HA 0.117 4.588 4.470 0.000 0.000 0.276 23 S C 0.405 175.033 174.600 0.046 0.000 1.339 23 S CA -0.667 57.552 58.200 0.031 0.000 1.039 23 S CB 0.479 63.694 63.200 0.025 0.000 0.902 23 S HN 0.672 nan 8.310 nan 0.000 0.516 24 I N 2.615 123.214 120.570 0.048 0.000 2.775 24 I HA -0.011 4.159 4.170 0.000 0.000 0.290 24 I C 0.656 176.822 176.117 0.082 0.000 1.203 24 I CA 0.281 61.618 61.300 0.062 0.000 1.433 24 I CB 0.649 38.684 38.000 0.058 0.000 1.354 24 I HN 0.555 nan 8.210 nan 0.000 0.579 25 S N 6.623 122.382 115.700 0.097 0.000 2.565 25 S HA 0.307 4.777 4.470 0.000 0.000 0.274 25 S C 0.986 175.668 174.600 0.138 0.000 1.309 25 S CA -0.631 57.644 58.200 0.126 0.000 1.043 25 S CB 0.919 64.194 63.200 0.126 0.000 0.939 25 S HN 0.668 nan 8.310 nan 0.000 0.504 26 R N 2.066 122.665 120.500 0.166 0.000 2.206 26 R HA 0.197 4.537 4.340 0.000 0.000 0.198 26 R C 0.235 176.672 176.300 0.229 0.000 0.986 26 R CA -0.072 56.146 56.100 0.196 0.000 1.029 26 R CB -1.092 29.278 30.300 0.118 0.000 0.966 26 R HN 0.592 nan 8.270 nan 0.000 0.487 27 L N 2.231 123.485 121.223 0.051 0.000 2.559 27 L HA 0.110 4.450 4.340 0.000 0.000 0.274 27 L C -0.229 176.624 176.870 -0.030 0.000 1.205 27 L CA 0.701 55.438 54.840 -0.173 0.000 0.907 27 L CB 0.150 41.903 42.059 -0.510 0.000 1.153 27 L HN -0.027 nan 8.230 nan 0.000 0.490 28 I N 5.648 126.211 120.570 -0.011 0.000 2.433 28 I HA 0.364 4.534 4.170 0.000 0.000 0.292 28 I C -0.807 175.298 176.117 -0.021 0.000 1.001 28 I CA -0.865 60.418 61.300 -0.030 0.000 1.119 28 I CB 1.877 39.801 38.000 -0.128 0.000 1.289 28 I HN 0.224 nan 8.210 nan 0.000 0.438 29 V N 7.015 126.926 119.914 -0.004 0.000 2.384 29 V HA 0.336 4.456 4.120 0.000 0.000 0.287 29 V C -0.120 175.985 176.094 0.018 0.000 1.020 29 V CA -0.691 61.615 62.300 0.010 0.000 0.850 29 V CB 1.916 33.749 31.823 0.017 0.000 0.987 29 V HN 0.382 nan 8.190 nan 0.000 0.436 30 V N 4.512 124.443 119.914 0.028 0.000 2.328 30 V HA 0.529 4.649 4.120 0.000 0.000 0.278 30 V C 0.812 176.913 176.094 0.012 0.000 1.021 30 V CA 0.101 62.410 62.300 0.015 0.000 0.838 30 V CB 1.278 33.128 31.823 0.045 0.000 0.999 30 V HN 0.989 nan 8.190 nan 0.000 0.447 31 A N 3.007 125.826 122.820 -0.002 0.000 2.535 31 A HA 0.229 4.549 4.320 0.000 0.000 0.273 31 A C 1.808 179.390 177.584 -0.003 0.000 1.267 31 A CA 0.206 52.248 52.037 0.010 0.000 0.940 31 A CB 0.075 19.089 19.000 0.023 0.000 1.101 31 A HN 0.661 nan 8.150 nan 0.000 0.521 32 S N 0.252 115.936 115.700 -0.027 0.000 2.419 32 S HA -0.114 4.356 4.470 0.000 0.000 0.235 32 S C 1.521 176.111 174.600 -0.016 0.000 1.019 32 S CA 1.248 59.425 58.200 -0.038 0.000 0.982 32 S CB -0.290 62.871 63.200 -0.064 0.000 0.789 32 S HN 0.639 nan 8.310 nan 0.000 0.490 33 L N 0.496 121.718 121.223 -0.002 0.000 2.509 33 L HA 0.243 4.583 4.340 0.000 0.000 0.222 33 L C 0.389 177.267 176.870 0.012 0.000 1.123 33 L CA 0.193 55.037 54.840 0.006 0.000 0.856 33 L CB -0.232 41.834 42.059 0.012 0.000 0.985 33 L HN 0.208 nan 8.230 nan 0.000 0.456 34 I N 0.547 121.128 120.570 0.017 0.000 2.496 34 I HA -0.025 4.146 4.170 0.000 0.000 0.285 34 I C 0.674 176.807 176.117 0.026 0.000 1.080 34 I CA 0.064 61.380 61.300 0.027 0.000 1.404 34 I CB 1.041 39.063 38.000 0.036 0.000 1.403 34 I HN 0.034 nan 8.210 nan 0.000 0.539 35 D N 4.338 124.754 120.400 0.027 0.000 2.323 35 D HA 0.050 4.690 4.640 0.000 0.000 0.218 35 D C 0.358 176.680 176.300 0.035 0.000 0.973 35 D CA 0.834 54.849 54.000 0.025 0.000 0.890 35 D CB 0.344 41.156 40.800 0.020 0.000 1.011 35 D HN 0.411 nan 8.370 nan 0.000 0.499 36 K N 2.393 122.818 120.400 0.042 0.000 2.297 36 K HA 0.122 4.442 4.320 0.000 0.000 0.286 36 K C -1.662 174.982 176.600 0.073 0.000 1.053 36 K CA -1.287 55.030 56.287 0.050 0.000 0.940 36 K CB 1.751 34.278 32.500 0.045 0.000 1.019 36 K HN -0.059 nan 8.250 nan 0.000 0.475 37 P HA -0.198 nan 4.420 nan 0.000 0.220 37 P C 1.142 178.512 177.300 0.115 0.000 1.148 37 P CA 1.325 64.524 63.100 0.164 0.000 0.803 37 P CB -0.015 31.782 31.700 0.160 0.000 0.782 38 T N -2.798 111.793 114.554 0.063 0.000 2.777 38 T HA -0.104 4.247 4.350 0.000 0.000 0.266 38 T C 1.805 176.494 174.700 -0.019 0.000 1.040 38 T CA 1.136 63.249 62.100 0.022 0.000 1.141 38 T CB -1.026 67.868 68.868 0.044 0.000 0.868 38 T HN -0.009 nan 8.240 nan 0.000 0.444 39 N N 1.643 120.351 118.700 0.013 0.000 2.142 39 N HA 0.091 4.831 4.740 0.000 0.000 0.186 39 N C 1.965 177.419 175.510 -0.094 0.000 1.023 39 N CA 0.956 54.006 53.050 -0.000 0.000 0.852 39 N CB -0.517 38.002 38.487 0.053 0.000 0.998 39 N HN 0.402 nan 8.380 nan 0.000 0.424 40 L N 0.279 121.493 121.223 -0.015 0.000 2.046 40 L HA -0.064 4.276 4.340 0.000 0.000 0.208 40 L C 2.489 179.214 176.870 -0.242 0.000 1.077 40 L CA 1.414 56.271 54.840 0.028 0.000 0.747 40 L CB -0.902 41.323 42.059 0.277 0.000 0.896 40 L HN 0.195 nan 8.230 nan 0.000 0.432 41 G N -0.329 108.150 108.800 -0.536 0.000 2.418 41 G HA2 -0.180 3.780 3.960 0.000 0.000 0.217 41 G HA3 -0.180 3.780 3.960 0.000 0.000 0.217 41 G C 1.602 176.110 174.900 -0.654 0.000 1.158 41 G CA 0.726 45.132 45.100 -1.158 0.000 0.771 41 G HN 0.477 nan 8.290 nan 0.000 0.545 42 G N 0.816 109.326 108.800 -0.483 0.000 2.446 42 G HA2 -0.170 3.790 3.960 0.000 0.000 0.217 42 G HA3 -0.170 3.790 3.960 0.000 0.000 0.217 42 G C 1.754 176.110 174.900 -0.907 0.000 1.168 42 G CA 1.052 45.830 45.100 -0.537 0.000 0.771 42 G HN 0.389 nan 8.290 nan 0.000 0.551 43 L N 0.517 121.150 121.223 -0.984 0.000 2.083 43 L HA -0.019 4.321 4.340 0.000 0.000 0.209 43 L C 2.826 179.567 176.870 -0.216 0.000 1.083 43 L CA 1.723 56.228 54.840 -0.558 0.000 0.752 43 L CB -0.861 41.046 42.059 -0.254 0.000 0.899 43 L HN 0.317 nan 8.230 nan 0.000 0.433 44 C N -0.099 119.064 119.300 -0.229 0.000 2.413 44 C HA -0.220 4.240 4.460 0.000 0.000 0.276 44 C C 3.087 178.032 174.990 -0.075 0.000 1.236 44 C CA 1.434 60.388 59.018 -0.107 0.000 1.735 44 C CB -0.863 26.788 27.740 -0.149 0.000 2.031 44 C HN 0.679 nan 8.230 nan 0.000 0.474 45 R N -0.255 120.161 120.500 -0.139 0.000 2.083 45 R HA -0.135 4.205 4.340 0.000 0.000 0.237 45 R C 2.158 178.455 176.300 -0.006 0.000 1.137 45 R CA 2.389 58.449 56.100 -0.067 0.000 0.951 45 R CB -0.756 29.490 30.300 -0.090 0.000 0.851 45 R HN 0.591 nan 8.270 nan 0.000 0.434 46 T N 0.130 114.712 114.554 0.046 0.000 2.746 46 T HA -0.175 4.176 4.350 0.000 0.000 0.267 46 T C 2.012 176.843 174.700 0.217 0.000 1.039 46 T CA 1.461 63.668 62.100 0.179 0.000 1.142 46 T CB -0.383 68.715 68.868 0.383 0.000 0.866 46 T HN 0.401 nan 8.240 nan 0.000 0.444 47 C N 1.398 120.792 119.300 0.157 0.000 2.429 47 C HA -0.028 4.432 4.460 0.000 0.000 0.277 47 C C 2.834 177.906 174.990 0.138 0.000 1.262 47 C CA 0.389 59.503 59.018 0.159 0.000 1.733 47 C CB -0.861 26.937 27.740 0.098 0.000 2.010 47 C HN 0.550 nan 8.230 nan 0.000 0.483 48 E N 0.924 121.179 120.200 0.091 0.000 2.051 48 E HA -0.152 4.198 4.350 0.000 0.000 0.192 48 E C 2.216 178.837 176.600 0.036 0.000 0.991 48 E CA 1.329 57.779 56.400 0.083 0.000 0.799 48 E CB -0.240 29.517 29.700 0.095 0.000 0.748 48 E HN 0.435 nan 8.360 nan 0.000 0.449 49 V N 0.522 120.411 119.914 -0.042 0.000 2.332 49 V HA -0.242 3.879 4.120 0.000 0.000 0.248 49 V C 1.941 177.894 176.094 -0.235 0.000 1.055 49 V CA 1.648 63.827 62.300 -0.202 0.000 1.038 49 V CB -0.562 31.036 31.823 -0.375 0.000 0.651 49 V HN 0.179 nan 8.190 nan 0.000 0.450 50 F N 0.309 120.309 119.950 0.082 0.000 2.732 50 F HA 0.435 4.961 4.527 -0.000 0.000 0.303 50 F C 1.751 177.601 175.800 0.083 0.000 1.110 50 F CA 0.311 58.369 58.000 0.097 0.000 1.355 50 F CB -0.429 38.643 39.000 0.121 0.000 1.081 50 F HN 0.250 nan 8.300 nan 0.000 0.565 51 G N 0.895 109.814 108.800 0.198 0.000 2.221 51 G HA2 -0.145 3.815 3.960 0.000 0.000 0.265 51 G HA3 -0.145 3.815 3.960 0.000 0.000 0.265 51 G C 0.502 175.489 174.900 0.144 0.000 1.041 51 G CA -0.074 45.115 45.100 0.149 0.000 0.807 51 G HN 0.663 nan 8.290 nan 0.000 0.502 52 A N 0.034 122.938 122.820 0.139 0.000 2.520 52 A HA 0.603 4.924 4.320 0.000 0.000 0.235 52 A C 1.877 179.510 177.584 0.082 0.000 1.065 52 A CA 1.233 53.322 52.037 0.088 0.000 0.764 52 A CB 0.218 19.260 19.000 0.069 0.000 1.002 52 A HN 1.848 nan 8.150 nan 0.000 0.502 53 S N 1.032 116.774 115.700 0.071 0.000 2.383 53 S HA 0.123 4.593 4.470 0.000 0.000 0.227 53 S C 0.644 175.282 174.600 0.063 0.000 1.026 53 S CA 1.119 59.366 58.200 0.078 0.000 0.981 53 S CB -0.409 62.847 63.200 0.093 0.000 0.818 53 S HN 1.848 nan 8.310 nan 0.000 0.472 54 V N 0.156 120.099 119.914 0.048 0.000 3.098 54 V HA 0.601 4.722 4.120 0.000 0.000 0.294 54 V C -2.178 173.933 176.094 0.028 0.000 1.351 54 V CA -1.083 61.240 62.300 0.038 0.000 0.999 54 V CB 2.061 33.903 31.823 0.031 0.000 1.104 54 V HN 0.450 nan 8.190 nan 0.000 0.438 55 L N 6.470 127.708 121.223 0.026 0.000 2.287 55 L HA 0.756 5.096 4.340 0.000 0.000 0.287 55 L C -0.692 176.170 176.870 -0.014 0.000 1.022 55 L CA 0.025 54.876 54.840 0.018 0.000 0.814 55 L CB 1.651 43.735 42.059 0.042 0.000 1.217 55 L HN 0.515 nan 8.230 nan 0.000 0.420 56 V N 6.062 125.951 119.914 -0.043 0.000 2.432 56 V HA 0.579 4.699 4.120 0.000 0.000 0.275 56 V C 0.054 176.095 176.094 -0.088 0.000 1.043 56 V CA -0.317 61.913 62.300 -0.116 0.000 0.925 56 V CB 1.399 33.090 31.823 -0.219 0.000 0.985 56 V HN 0.674 nan 8.190 nan 0.000 0.466 57 V N 2.054 121.910 119.914 -0.097 0.000 3.046 57 V HA 0.860 4.980 4.120 0.000 0.000 0.316 57 V C 0.965 177.005 176.094 -0.089 0.000 1.104 57 V CA 0.075 62.335 62.300 -0.066 0.000 1.006 57 V CB 1.663 33.459 31.823 -0.045 0.000 1.058 57 V HN 0.718 nan 8.190 nan 0.000 0.440 58 G N 0.572 109.334 108.800 -0.064 0.000 2.511 58 G HA2 0.241 4.201 3.960 0.000 0.000 0.217 58 G HA3 0.241 4.201 3.960 0.000 0.000 0.217 58 G C 0.597 175.456 174.900 -0.068 0.000 1.133 58 G CA 0.927 45.989 45.100 -0.064 0.000 0.792 58 G HN 1.244 nan 8.290 nan 0.000 0.539 59 S N -1.368 114.287 115.700 -0.074 0.000 2.562 59 S HA 0.335 4.805 4.470 0.000 0.000 0.274 59 S C 0.480 175.013 174.600 -0.112 0.000 1.160 59 S CA -0.727 57.424 58.200 -0.083 0.000 0.933 59 S CB 0.911 64.069 63.200 -0.070 0.000 1.100 59 S HN 0.022 nan 8.310 nan 0.000 0.468 60 L N 4.254 125.405 121.223 -0.119 0.000 2.551 60 L HA -0.017 4.323 4.340 0.000 0.000 0.228 60 L C 2.405 179.166 176.870 -0.183 0.000 1.153 60 L CA 0.652 55.397 54.840 -0.157 0.000 0.851 60 L CB -0.248 41.732 42.059 -0.131 0.000 0.959 60 L HN 0.762 nan 8.230 nan 0.000 0.451 61 Q N -0.361 119.354 119.800 -0.142 0.000 2.197 61 Q HA -0.275 4.065 4.340 0.000 0.000 0.207 61 Q C 2.600 178.485 176.000 -0.191 0.000 0.984 61 Q CA 1.935 57.656 55.803 -0.136 0.000 0.869 61 Q CB -0.475 28.209 28.738 -0.091 0.000 0.906 61 Q HN 0.837 nan 8.270 nan 0.000 0.426 62 C N 0.263 119.422 119.300 -0.236 0.000 2.413 62 C HA -0.119 4.341 4.460 0.000 0.000 0.277 62 C C 2.464 177.039 174.990 -0.691 0.000 1.265 62 C CA 0.563 59.391 59.018 -0.316 0.000 1.752 62 C CB -1.523 26.078 27.740 -0.231 0.000 1.998 62 C HN 0.660 nan 8.230 nan 0.000 0.489 63 I N 2.467 122.517 120.570 -0.867 0.000 3.001 63 I HA -0.014 4.156 4.170 0.000 0.000 0.268 63 I C 2.170 178.047 176.117 -0.400 0.000 1.267 63 I CA 1.666 62.338 61.300 -1.047 0.000 1.472 63 I CB -0.624 36.947 38.000 -0.716 0.000 1.089 63 I HN 0.460 nan 8.210 nan 0.000 0.468 64 S N -0.476 115.068 115.700 -0.260 0.000 2.562 64 S HA -0.031 4.439 4.470 0.000 0.000 0.221 64 S C 0.787 175.353 174.600 -0.057 0.000 0.975 64 S CA -0.158 57.969 58.200 -0.121 0.000 0.918 64 S CB -0.610 62.530 63.200 -0.101 0.000 0.772 64 S HN 0.594 nan 8.310 nan 0.000 0.531 65 D N 1.296 121.668 120.400 -0.045 0.000 2.264 65 D HA 0.232 4.872 4.640 0.000 0.000 0.250 65 D C 0.521 176.883 176.300 0.103 0.000 1.113 65 D CA -0.186 53.833 54.000 0.032 0.000 0.871 65 D CB 1.282 42.111 40.800 0.047 0.000 1.167 65 D HN 0.124 nan 8.370 nan 0.000 0.447 66 K N 2.143 122.588 120.400 0.076 0.000 2.152 66 K HA -0.195 4.126 4.320 0.000 0.000 0.206 66 K C 1.973 178.648 176.600 0.126 0.000 1.048 66 K CA 1.411 57.751 56.287 0.088 0.000 0.933 66 K CB 0.180 32.705 32.500 0.043 0.000 0.721 66 K HN 0.494 nan 8.250 nan 0.000 0.447 67 Q N -0.333 119.537 119.800 0.117 0.000 2.119 67 Q HA -0.140 4.200 4.340 0.000 0.000 0.201 67 Q C 1.873 177.970 176.000 0.162 0.000 0.972 67 Q CA 1.442 57.318 55.803 0.123 0.000 0.847 67 Q CB -0.168 28.624 28.738 0.090 0.000 0.903 67 Q HN 0.297 nan 8.270 nan 0.000 0.433 68 F N 1.618 121.587 119.950 0.031 0.000 2.075 68 F HA -0.259 4.268 4.527 0.000 0.000 0.297 68 F C 2.200 178.013 175.800 0.022 0.000 1.113 68 F CA 1.630 59.638 58.000 0.013 0.000 1.218 68 F CB 0.038 39.034 39.000 -0.006 0.000 0.984 68 F HN 0.013 nan 8.300 nan 0.000 0.472 69 Q N -1.138 118.873 119.800 0.352 0.000 2.124 69 Q HA -0.283 4.057 4.340 0.000 0.000 0.202 69 Q C 2.047 178.108 176.000 0.102 0.000 0.977 69 Q CA 1.734 57.677 55.803 0.233 0.000 0.850 69 Q CB -0.532 28.329 28.738 0.204 0.000 0.901 69 Q HN 0.588 nan 8.270 nan 0.000 0.429 70 H N 0.167 119.248 119.070 0.019 0.000 2.421 70 H HA -0.093 4.463 4.556 0.000 0.000 0.298 70 H C 1.480 176.782 175.328 -0.043 0.000 1.087 70 H CA 1.283 57.328 56.048 -0.005 0.000 1.330 70 H CB 0.188 29.952 29.762 0.003 0.000 1.388 70 H HN 0.076 nan 8.280 nan 0.000 0.526 71 L N -0.385 120.753 121.223 -0.142 0.000 2.298 71 L HA 0.032 4.372 4.340 0.000 0.000 0.209 71 L C 2.533 179.245 176.870 -0.264 0.000 1.084 71 L CA 1.151 55.855 54.840 -0.226 0.000 0.816 71 L CB -0.314 41.642 42.059 -0.172 0.000 0.967 71 L HN 0.390 nan 8.230 nan 0.000 0.460 72 S N -0.305 115.198 115.700 -0.329 0.000 2.489 72 S HA -0.042 4.428 4.470 0.000 0.000 0.228 72 S C 1.216 175.741 174.600 -0.125 0.000 0.995 72 S CA 0.386 58.399 58.200 -0.311 0.000 0.934 72 S CB -0.658 62.265 63.200 -0.462 0.000 0.771 72 S HN 0.484 nan 8.310 nan 0.000 0.522 73 V N -1.465 118.393 119.914 -0.093 0.000 5.359 73 V HA -0.268 3.852 4.120 0.000 0.000 0.278 73 V C 0.578 176.693 176.094 0.034 0.000 0.622 73 V CA 0.558 62.836 62.300 -0.037 0.000 0.649 73 V CB -3.356 28.430 31.823 -0.062 0.000 0.408 73 V HN 0.935 nan 8.190 nan 0.000 0.918 74 S N -2.149 113.585 115.700 0.057 0.000 3.018 74 S HA -0.293 4.177 4.470 0.000 0.000 0.274 74 S C 1.720 176.398 174.600 0.130 0.000 1.300 74 S CA 1.371 59.627 58.200 0.094 0.000 1.179 74 S CB -1.681 61.602 63.200 0.139 0.000 1.427 74 S HN 2.575 nan 8.310 nan 0.000 0.668 75 A N 1.535 124.428 122.820 0.121 0.000 2.024 75 A HA -0.172 4.148 4.320 0.000 0.000 0.220 75 A C 2.003 179.660 177.584 0.121 0.000 1.164 75 A CA 1.765 53.900 52.037 0.163 0.000 0.643 75 A CB -0.501 18.544 19.000 0.075 0.000 0.806 75 A HN 0.870 nan 8.150 nan 0.000 0.451 76 E N 0.570 120.825 120.200 0.092 0.000 2.265 76 E HA -0.268 4.082 4.350 0.000 0.000 0.196 76 E C 1.448 177.980 176.600 -0.113 0.000 0.996 76 E CA 1.487 57.924 56.400 0.062 0.000 0.832 76 E CB -0.600 29.194 29.700 0.158 0.000 0.756 76 E HN 0.809 nan 8.360 nan 0.000 0.491 77 Q N -0.987 118.634 119.800 -0.299 0.000 2.378 77 Q HA -0.031 4.309 4.340 0.000 0.000 0.205 77 Q C 0.768 176.167 176.000 -1.002 0.000 0.954 77 Q CA 1.178 56.529 55.803 -0.753 0.000 0.901 77 Q CB -0.048 28.067 28.738 -1.038 0.000 0.981 77 Q HN 0.484 nan 8.270 nan 0.000 0.483 78 W N -0.797 120.518 121.300 0.025 0.000 2.661 78 W HA 0.278 4.938 4.660 0.000 0.000 0.288 78 W C -0.211 176.322 176.519 0.024 0.000 1.014 78 W CA -0.779 56.578 57.345 0.020 0.000 1.396 78 W CB 0.829 30.297 29.460 0.013 0.000 0.963 78 W HN -0.069 nan 8.180 nan 0.000 0.584 79 L N 2.915 124.244 121.223 0.177 0.000 2.296 79 L HA 0.609 4.949 4.340 0.000 0.000 0.286 79 L C -2.699 174.213 176.870 0.069 0.000 1.023 79 L CA -2.310 52.606 54.840 0.127 0.000 0.812 79 L CB 0.722 42.851 42.059 0.116 0.000 1.223 79 L HN -0.356 nan 8.230 nan 0.000 0.421 80 P HA 0.184 nan 4.420 nan 0.000 0.267 80 P C -1.188 176.126 177.300 0.022 0.000 1.205 80 P CA 0.072 63.192 63.100 0.033 0.000 0.765 80 P CB 0.456 32.180 31.700 0.040 0.000 0.828 81 L N 3.875 125.097 121.223 -0.001 0.000 2.346 81 L HA 0.595 4.935 4.340 0.000 0.000 0.276 81 L C 0.136 176.983 176.870 -0.039 0.000 1.006 81 L CA -0.969 53.863 54.840 -0.014 0.000 0.817 81 L CB 2.033 44.080 42.059 -0.021 0.000 1.272 81 L HN 0.197 nan 8.230 nan 0.000 0.421 82 V N 0.321 120.200 119.914 -0.059 0.000 2.823 82 V HA 0.547 4.667 4.120 0.000 0.000 0.312 82 V C -0.477 175.542 176.094 -0.126 0.000 1.072 82 V CA -0.798 61.451 62.300 -0.085 0.000 0.937 82 V CB 2.155 33.931 31.823 -0.078 0.000 1.013 82 V HN 0.897 nan 8.190 nan 0.000 0.430 83 E N 2.741 122.868 120.200 -0.121 0.000 2.167 83 E HA 0.602 4.952 4.350 0.000 0.000 0.284 83 E C -1.470 175.028 176.600 -0.169 0.000 1.016 83 E CA -0.585 55.737 56.400 -0.130 0.000 0.817 83 E CB 1.734 31.375 29.700 -0.099 0.000 1.080 83 E HN 0.744 nan 8.360 nan 0.000 0.397 84 V N 6.220 126.006 119.914 -0.212 0.000 2.380 84 V HA 0.211 4.331 4.120 0.000 0.000 0.286 84 V C -0.181 175.827 176.094 -0.142 0.000 1.015 84 V CA -0.932 61.231 62.300 -0.229 0.000 0.834 84 V CB 1.317 32.863 31.823 -0.462 0.000 1.009 84 V HN 0.681 nan 8.190 nan 0.000 0.428 85 K N 5.080 125.426 120.400 -0.091 0.000 2.414 85 K HA 0.161 4.481 4.320 0.000 0.000 0.272 85 K C -1.581 174.991 176.600 -0.046 0.000 0.993 85 K CA -1.207 55.043 56.287 -0.061 0.000 0.964 85 K CB 0.808 33.282 32.500 -0.044 0.000 0.925 85 K HN 0.271 nan 8.250 nan 0.000 0.487 86 P HA -0.150 nan 4.420 nan 0.000 0.216 86 P C -1.643 175.653 177.300 -0.007 0.000 1.150 86 P CA 1.374 64.463 63.100 -0.018 0.000 0.843 86 P CB -0.569 31.124 31.700 -0.012 0.000 0.787 87 P HA -0.114 nan 4.420 nan 0.000 0.222 87 P C 1.175 178.480 177.300 0.007 0.000 1.147 87 P CA 1.342 64.442 63.100 0.000 0.000 0.790 87 P CB -0.349 31.349 31.700 -0.003 0.000 0.780 88 Q N -1.948 117.854 119.800 0.004 0.000 2.319 88 Q HA 0.103 4.443 4.340 0.000 0.000 0.202 88 Q C 1.530 177.560 176.000 0.050 0.000 0.896 88 Q CA 0.047 55.862 55.803 0.020 0.000 0.942 88 Q CB -0.612 28.129 28.738 0.006 0.000 1.083 88 Q HN 0.084 nan 8.270 nan 0.000 0.510 89 L N 0.218 121.465 121.223 0.040 0.000 2.017 89 L HA -0.130 4.210 4.340 0.000 0.000 0.208 89 L C 1.643 178.579 176.870 0.111 0.000 1.073 89 L CA 1.684 56.569 54.840 0.076 0.000 0.745 89 L CB -0.584 41.500 42.059 0.042 0.000 0.894 89 L HN 0.317 nan 8.230 nan 0.000 0.432 90 I N -0.581 120.030 120.570 0.067 0.000 2.163 90 I HA -0.335 3.835 4.170 0.000 0.000 0.243 90 I C 2.066 178.217 176.117 0.056 0.000 1.085 90 I CA 1.432 62.764 61.300 0.054 0.000 1.347 90 I CB -0.425 37.595 38.000 0.034 0.000 1.044 90 I HN 0.273 nan 8.210 nan 0.000 0.408 91 D N -0.050 120.387 120.400 0.062 0.000 2.117 91 D HA -0.242 4.398 4.640 0.000 0.000 0.197 91 D C 1.914 178.256 176.300 0.071 0.000 0.987 91 D CA 1.388 55.421 54.000 0.056 0.000 0.829 91 D CB -0.424 40.409 40.800 0.054 0.000 0.961 91 D HN 0.377 nan 8.370 nan 0.000 0.460 92 Y N 1.449 121.742 120.300 -0.013 0.000 2.145 92 Y HA -0.147 4.403 4.550 0.000 0.000 0.286 92 Y C 2.219 178.104 175.900 -0.025 0.000 1.145 92 Y CA 1.324 59.410 58.100 -0.023 0.000 1.148 92 Y CB -0.406 38.035 38.460 -0.031 0.000 0.981 92 Y HN -0.099 nan 8.280 nan 0.000 0.507 93 L N -0.052 121.171 121.223 -0.000 0.000 2.046 93 L HA -0.262 4.078 4.340 0.000 0.000 0.208 93 L C 2.512 179.324 176.870 -0.097 0.000 1.077 93 L CA 1.617 56.412 54.840 -0.076 0.000 0.747 93 L CB -0.711 41.370 42.059 0.036 0.000 0.896 93 L HN 0.320 nan 8.230 nan 0.000 0.432 94 Q N -0.480 119.291 119.800 -0.049 0.000 2.084 94 Q HA -0.281 4.059 4.340 0.000 0.000 0.202 94 Q C 2.223 178.186 176.000 -0.061 0.000 0.978 94 Q CA 1.543 57.325 55.803 -0.035 0.000 0.844 94 Q CB -0.170 28.562 28.738 -0.009 0.000 0.898 94 Q HN 0.350 nan 8.270 nan 0.000 0.426 95 Q N 1.158 120.896 119.800 -0.102 0.000 2.084 95 Q HA -0.154 4.186 4.340 0.000 0.000 0.202 95 Q C 1.692 177.607 176.000 -0.143 0.000 0.978 95 Q CA 1.493 57.228 55.803 -0.114 0.000 0.844 95 Q CB 0.105 28.769 28.738 -0.124 0.000 0.898 95 Q HN 0.053 nan 8.270 nan 0.000 0.426 96 K N 0.367 120.611 120.400 -0.261 0.000 2.148 96 K HA -0.074 4.247 4.320 0.000 0.000 0.204 96 K C 1.963 178.579 176.600 0.027 0.000 1.050 96 K CA 1.047 57.211 56.287 -0.204 0.000 0.942 96 K CB -0.097 32.136 32.500 -0.446 0.000 0.724 96 K HN 0.302 nan 8.250 nan 0.000 0.446 97 K N 0.181 120.581 120.400 0.001 0.000 2.063 97 K HA -0.094 4.226 4.320 0.000 0.000 0.208 97 K C 2.140 178.764 176.600 0.040 0.000 1.048 97 K CA 1.549 57.862 56.287 0.044 0.000 0.928 97 K CB -0.221 32.291 32.500 0.020 0.000 0.713 97 K HN 0.039 nan 8.250 nan 0.000 0.442 98 T N 1.341 115.905 114.554 0.016 0.000 2.803 98 T HA -0.137 4.213 4.350 0.000 0.000 0.269 98 T C 1.117 175.836 174.700 0.033 0.000 1.052 98 T CA 1.364 63.474 62.100 0.015 0.000 1.136 98 T CB -0.100 68.768 68.868 -0.000 0.000 0.864 98 T HN 0.319 nan 8.240 nan 0.000 0.467 99 E N -0.442 119.798 120.200 0.066 0.000 2.465 99 E HA 0.315 4.665 4.350 0.000 0.000 0.191 99 E C 1.302 177.962 176.600 0.099 0.000 1.053 99 E CA 0.128 56.592 56.400 0.105 0.000 0.869 99 E CB 0.301 30.097 29.700 0.159 0.000 0.977 99 E HN 0.460 nan 8.360 nan 0.000 0.483 100 G N 0.740 109.578 108.800 0.063 0.000 2.141 100 G HA2 -0.292 3.668 3.960 0.000 0.000 0.231 100 G HA3 -0.292 3.668 3.960 0.000 0.000 0.231 100 G C -0.297 174.556 174.900 -0.079 0.000 0.984 100 G CA -0.380 44.709 45.100 -0.019 0.000 0.660 100 G HN 0.237 nan 8.290 nan 0.000 0.525 101 Y N 1.396 121.694 120.300 -0.002 0.000 2.346 101 Y HA 0.484 5.034 4.550 0.000 0.000 0.330 101 Y C 1.379 177.294 175.900 0.025 0.000 1.178 101 Y CA 0.581 58.688 58.100 0.012 0.000 1.331 101 Y CB 1.093 39.544 38.460 -0.015 0.000 1.253 101 Y HN 0.054 nan 8.280 nan 0.000 0.529 102 T N 5.392 120.043 114.554 0.162 0.000 2.780 102 T HA 0.319 4.669 4.350 0.000 0.000 0.294 102 T C -0.142 174.662 174.700 0.175 0.000 0.949 102 T CA -0.521 61.667 62.100 0.148 0.000 1.074 102 T CB 0.103 69.061 68.868 0.149 0.000 0.910 102 T HN 0.222 nan 8.240 nan 0.000 0.501 103 I N 5.082 125.724 120.570 0.121 0.000 2.291 103 I HA 0.301 4.471 4.170 0.000 0.000 0.292 103 I C 0.187 176.348 176.117 0.074 0.000 1.064 103 I CA -0.519 60.839 61.300 0.096 0.000 1.269 103 I CB -0.031 38.006 38.000 0.062 0.000 1.418 103 I HN 0.573 nan 8.210 nan 0.000 0.485 104 I N 5.569 126.189 120.570 0.084 0.000 2.328 104 I HA 0.330 4.500 4.170 0.000 0.000 0.287 104 I C 0.982 177.111 176.117 0.021 0.000 1.012 104 I CA -0.406 60.915 61.300 0.034 0.000 1.195 104 I CB 1.528 39.575 38.000 0.078 0.000 1.350 104 I HN 0.587 nan 8.210 nan 0.000 0.464 105 G N 5.671 114.464 108.800 -0.011 0.000 2.403 105 G HA2 0.411 4.371 3.960 0.000 0.000 0.259 105 G HA3 0.411 4.371 3.960 0.000 0.000 0.259 105 G C -0.311 174.578 174.900 -0.018 0.000 1.244 105 G CA -0.251 44.846 45.100 -0.005 0.000 0.849 105 G HN 0.381 nan 8.290 nan 0.000 0.532 106 V N 2.729 122.647 119.914 0.007 0.000 2.304 106 V HA 0.507 4.627 4.120 0.000 0.000 0.269 106 V C -0.076 176.023 176.094 0.008 0.000 1.036 106 V CA -0.275 62.032 62.300 0.011 0.000 0.840 106 V CB 0.447 32.296 31.823 0.043 0.000 1.036 106 V HN 0.881 nan 8.190 nan 0.000 0.466 107 E N 3.126 123.322 120.200 -0.007 0.000 2.401 107 E HA 0.312 4.663 4.350 0.000 0.000 0.283 107 E C -1.312 175.282 176.600 -0.011 0.000 1.053 107 E CA -0.587 55.810 56.400 -0.004 0.000 0.842 107 E CB 1.549 31.247 29.700 -0.003 0.000 1.222 107 E HN 0.596 nan 8.360 nan 0.000 0.429 108 Q N 1.782 121.580 119.800 -0.003 0.000 2.337 108 Q HA 0.521 4.861 4.340 0.000 0.000 0.255 108 Q C -0.473 175.523 176.000 -0.006 0.000 0.997 108 Q CA -0.148 55.652 55.803 -0.005 0.000 0.925 108 Q CB 1.092 29.831 28.738 0.001 0.000 1.212 108 Q HN 0.600 nan 8.270 nan 0.000 0.436 109 T N -2.226 112.321 114.554 -0.011 0.000 2.843 109 T HA 0.564 4.914 4.350 0.000 0.000 0.302 109 T C 0.521 175.214 174.700 -0.011 0.000 1.232 109 T CA -0.343 61.751 62.100 -0.010 0.000 1.009 109 T CB 1.349 70.209 68.868 -0.013 0.000 1.254 109 T HN 0.364 nan 8.240 nan 0.000 0.504 110 A N 0.469 123.284 122.820 -0.008 0.000 2.070 110 A HA 0.106 4.426 4.320 0.000 0.000 0.220 110 A C 1.785 179.364 177.584 -0.009 0.000 1.159 110 A CA 0.957 52.990 52.037 -0.006 0.000 0.656 110 A CB -0.581 18.417 19.000 -0.004 0.000 0.800 110 A HN 0.782 nan 8.150 nan 0.000 0.453 111 K N 0.138 120.530 120.400 -0.013 0.000 2.399 111 K HA 0.211 4.531 4.320 0.000 0.000 0.204 111 K C -0.234 176.350 176.600 -0.027 0.000 1.023 111 K CA -0.140 56.138 56.287 -0.015 0.000 1.127 111 K CB 0.565 33.057 32.500 -0.013 0.000 0.856 111 K HN 0.263 nan 8.250 nan 0.000 0.514 112 S N 1.578 117.259 115.700 -0.032 0.000 2.564 112 S HA 0.201 4.671 4.470 0.000 0.000 0.278 112 S C 0.296 174.863 174.600 -0.055 0.000 1.333 112 S CA -0.350 57.818 58.200 -0.053 0.000 1.048 112 S CB 0.590 63.760 63.200 -0.049 0.000 0.900 112 S HN 0.184 nan 8.310 nan 0.000 0.505 113 L N 2.592 123.761 121.223 -0.090 0.000 2.371 113 L HA 0.263 4.604 4.340 0.000 0.000 0.272 113 L C 0.771 177.601 176.870 -0.066 0.000 1.124 113 L CA -0.537 54.261 54.840 -0.069 0.000 0.816 113 L CB 0.376 42.386 42.059 -0.082 0.000 1.129 113 L HN 0.565 nan 8.230 nan 0.000 0.448 114 D N 2.104 122.495 120.400 -0.014 0.000 2.348 114 D HA -0.004 4.636 4.640 0.000 0.000 0.253 114 D C 0.808 177.123 176.300 0.025 0.000 1.161 114 D CA -0.342 53.660 54.000 0.004 0.000 0.876 114 D CB 1.510 42.320 40.800 0.018 0.000 1.160 114 D HN 0.382 nan 8.370 nan 0.000 0.459 115 L N 4.605 125.846 121.223 0.030 0.000 2.129 115 L HA -0.226 4.114 4.340 0.000 0.000 0.212 115 L C 2.417 179.352 176.870 0.108 0.000 1.087 115 L CA 2.481 57.369 54.840 0.082 0.000 0.757 115 L CB -1.070 41.058 42.059 0.116 0.000 0.896 115 L HN 0.678 nan 8.230 nan 0.000 0.434 116 T N -3.857 110.745 114.554 0.080 0.000 3.007 116 T HA -0.176 4.174 4.350 0.000 0.000 0.270 116 T C 1.475 176.208 174.700 0.055 0.000 1.107 116 T CA 1.489 63.632 62.100 0.071 0.000 1.118 116 T CB -0.296 68.605 68.868 0.055 0.000 0.889 116 T HN 0.606 nan 8.240 nan 0.000 0.506 117 Q N -0.774 119.060 119.800 0.057 0.000 2.171 117 Q HA 0.308 4.648 4.340 0.000 0.000 0.218 117 Q C -0.869 175.158 176.000 0.044 0.000 0.822 117 Q CA -0.448 55.378 55.803 0.038 0.000 0.987 117 Q CB 0.591 29.349 28.738 0.034 0.000 1.144 117 Q HN 0.643 nan 8.270 nan 0.000 0.494 118 Y N 0.464 120.701 120.300 -0.105 0.000 2.335 118 Y HA 0.288 4.838 4.550 0.000 0.000 0.339 118 Y C -0.860 174.900 175.900 -0.232 0.000 0.987 118 Y CA -1.547 56.429 58.100 -0.207 0.000 1.140 118 Y CB 0.812 39.075 38.460 -0.330 0.000 1.173 118 Y HN 0.021 nan 8.280 nan 0.000 0.486 119 C N 8.014 126.823 119.300 -0.818 0.000 2.246 119 C HA 0.358 4.818 4.460 0.000 0.000 0.329 119 C C -0.316 174.161 174.990 -0.855 0.000 1.221 119 C CA -1.034 57.626 59.018 -0.597 0.000 1.697 119 C CB -1.787 25.750 27.740 -0.339 0.000 2.312 119 C HN 0.700 nan 8.230 nan 0.000 0.509 120 F N 4.635 124.340 119.950 -0.408 0.000 2.538 120 F HA 0.265 4.791 4.527 -0.000 0.000 0.371 120 F C -1.484 174.257 175.800 -0.099 0.000 1.087 120 F CA -1.287 56.633 58.000 -0.133 0.000 1.250 120 F CB 0.167 39.275 39.000 0.180 0.000 1.110 120 F HN 0.393 nan 8.300 nan 0.000 0.570 121 P HA 0.022 nan 4.420 nan 0.000 0.272 121 P C 0.655 178.078 177.300 0.205 0.000 1.223 121 P CA -0.233 62.934 63.100 0.111 0.000 0.784 121 P CB 0.697 32.451 31.700 0.089 0.000 0.923 122 E N 1.741 121.994 120.200 0.088 0.000 2.058 122 E HA -0.200 4.150 4.350 0.000 0.000 0.194 122 E C 0.012 176.705 176.600 0.154 0.000 0.997 122 E CA 1.245 57.714 56.400 0.114 0.000 0.801 122 E CB -0.015 29.691 29.700 0.009 0.000 0.746 122 E HN 0.340 nan 8.360 nan 0.000 0.450 123 K N 1.455 121.818 120.400 -0.061 0.000 2.150 123 K HA 0.201 4.521 4.320 0.000 0.000 0.261 123 K C -1.177 175.375 176.600 -0.081 0.000 1.127 123 K CA -0.311 55.749 56.287 -0.379 0.000 0.989 123 K CB 1.261 33.213 32.500 -0.912 0.000 1.475 123 K HN -0.071 nan 8.250 nan 0.000 0.391 124 S N 2.411 118.219 115.700 0.179 0.000 2.475 124 S HA 0.405 4.875 4.470 0.000 0.000 0.298 124 S C -0.797 173.975 174.600 0.286 0.000 1.119 124 S CA -0.774 57.590 58.200 0.274 0.000 1.085 124 S CB 1.066 64.448 63.200 0.304 0.000 1.028 124 S HN 0.458 nan 8.310 nan 0.000 0.489 125 L N 4.800 126.192 121.223 0.281 0.000 2.333 125 L HA 0.604 4.944 4.340 0.000 0.000 0.280 125 L C -1.613 175.327 176.870 0.115 0.000 1.004 125 L CA -0.755 54.174 54.840 0.147 0.000 0.820 125 L CB 0.672 42.785 42.059 0.090 0.000 1.247 125 L HN 0.566 nan 8.230 nan 0.000 0.416 126 L N 5.964 127.231 121.223 0.072 0.000 2.272 126 L HA 0.402 4.743 4.340 0.000 0.000 0.289 126 L C -0.702 176.205 176.870 0.062 0.000 1.032 126 L CA -0.626 54.260 54.840 0.077 0.000 0.810 126 L CB 1.609 43.704 42.059 0.059 0.000 1.205 126 L HN 0.505 nan 8.230 nan 0.000 0.422 127 L N 5.422 126.681 121.223 0.059 0.000 2.262 127 L HA 0.476 4.816 4.340 0.000 0.000 0.288 127 L C -0.506 176.389 176.870 0.042 0.000 1.035 127 L CA 0.044 54.914 54.840 0.050 0.000 0.820 127 L CB 0.916 43.005 42.059 0.049 0.000 1.204 127 L HN 0.432 nan 8.230 nan 0.000 0.424 128 L N 4.213 125.460 121.223 0.041 0.000 2.399 128 L HA 0.636 4.976 4.340 0.000 0.000 0.266 128 L C 1.027 177.917 176.870 0.033 0.000 1.114 128 L CA -0.343 54.521 54.840 0.041 0.000 0.804 128 L CB 1.166 43.255 42.059 0.050 0.000 1.146 128 L HN 0.734 nan 8.230 nan 0.000 0.451 129 G N 0.555 109.374 108.800 0.031 0.000 2.504 129 G HA2 0.087 4.047 3.960 0.000 0.000 0.288 129 G HA3 0.087 4.047 3.960 0.000 0.000 0.288 129 G C -0.473 174.442 174.900 0.026 0.000 1.182 129 G CA -0.565 44.550 45.100 0.025 0.000 0.894 129 G HN 0.688 nan 8.290 nan 0.000 0.521 130 N N -0.136 118.577 118.700 0.021 0.000 2.441 130 N HA -0.034 4.706 4.740 0.000 0.000 0.251 130 N C 1.013 176.536 175.510 0.023 0.000 1.242 130 N CA -0.045 53.017 53.050 0.021 0.000 0.898 130 N CB 0.946 39.443 38.487 0.016 0.000 1.100 130 N HN 0.484 nan 8.380 nan 0.000 0.443 131 E N 2.333 122.548 120.200 0.025 0.000 2.118 131 E HA -0.152 4.198 4.350 0.000 0.000 0.195 131 E C 1.613 178.226 176.600 0.021 0.000 0.992 131 E CA 1.626 58.042 56.400 0.026 0.000 0.804 131 E CB 0.153 29.870 29.700 0.028 0.000 0.741 131 E HN 0.562 nan 8.360 nan 0.000 0.458 132 R N -0.264 120.246 120.500 0.017 0.000 2.103 132 R HA 0.081 4.421 4.340 0.000 0.000 0.212 132 R C 1.510 177.818 176.300 0.012 0.000 1.107 132 R CA 0.759 56.868 56.100 0.014 0.000 1.025 132 R CB 0.318 30.625 30.300 0.012 0.000 0.929 132 R HN 0.078 nan 8.270 nan 0.000 0.456 133 E N -0.028 120.180 120.200 0.012 0.000 2.452 133 E HA 0.153 4.503 4.350 0.000 0.000 0.197 133 E C 1.021 177.628 176.600 0.011 0.000 1.022 133 E CA 0.573 56.980 56.400 0.011 0.000 0.890 133 E CB 0.685 30.391 29.700 0.009 0.000 0.918 133 E HN 0.385 nan 8.360 nan 0.000 0.496 134 G N 2.303 111.111 108.800 0.014 0.000 2.569 134 G HA2 -0.316 3.644 3.960 0.000 0.000 0.259 134 G HA3 -0.316 3.644 3.960 0.000 0.000 0.259 134 G C -0.029 174.879 174.900 0.014 0.000 1.263 134 G CA -0.088 45.020 45.100 0.014 0.000 0.928 134 G HN 0.201 nan 8.290 nan 0.000 0.572 135 I N 3.621 124.199 120.570 0.012 0.000 2.352 135 I HA 0.296 4.466 4.170 0.000 0.000 0.290 135 I C -1.366 174.757 176.117 0.010 0.000 1.036 135 I CA -1.637 59.671 61.300 0.012 0.000 1.336 135 I CB 1.368 39.375 38.000 0.012 0.000 1.407 135 I HN 0.345 nan 8.210 nan 0.000 0.497 136 P HA 0.082 nan 4.420 nan 0.000 0.272 136 P C 0.450 177.755 177.300 0.009 0.000 1.223 136 P CA -0.283 62.823 63.100 0.009 0.000 0.784 136 P CB 1.051 32.756 31.700 0.009 0.000 0.923 137 A N 3.210 126.034 122.820 0.007 0.000 1.917 137 A HA -0.258 4.062 4.320 0.000 0.000 0.219 137 A C 1.924 179.513 177.584 0.008 0.000 1.182 137 A CA 2.123 54.164 52.037 0.007 0.000 0.633 137 A CB -1.452 17.551 19.000 0.005 0.000 0.819 137 A HN 0.775 nan 8.150 nan 0.000 0.448 138 N N 0.493 119.199 118.700 0.009 0.000 2.272 138 N HA -0.134 4.606 4.740 0.000 0.000 0.185 138 N C 1.469 176.987 175.510 0.014 0.000 1.014 138 N CA 1.798 54.854 53.050 0.011 0.000 0.870 138 N CB -0.537 37.956 38.487 0.010 0.000 0.975 138 N HN 0.551 nan 8.380 nan 0.000 0.433 139 L N -0.086 121.145 121.223 0.015 0.000 2.298 139 L HA 0.127 4.467 4.340 0.000 0.000 0.209 139 L C 2.299 179.178 176.870 0.016 0.000 1.084 139 L CA 0.033 54.884 54.840 0.019 0.000 0.816 139 L CB -0.166 41.906 42.059 0.022 0.000 0.967 139 L HN -0.026 nan 8.230 nan 0.000 0.460 140 I N 0.408 120.985 120.570 0.011 0.000 2.248 140 I HA -0.324 3.846 4.170 0.000 0.000 0.248 140 I C 2.495 178.617 176.117 0.008 0.000 1.107 140 I CA 1.620 62.924 61.300 0.008 0.000 1.373 140 I CB -0.972 37.030 38.000 0.004 0.000 1.055 140 I HN 0.461 nan 8.210 nan 0.000 0.418 141 Q N 0.131 119.936 119.800 0.009 0.000 2.197 141 Q HA -0.229 4.111 4.340 0.000 0.000 0.207 141 Q C 1.887 177.894 176.000 0.012 0.000 0.984 141 Q CA 1.158 56.967 55.803 0.009 0.000 0.869 141 Q CB -0.101 28.642 28.738 0.009 0.000 0.906 141 Q HN 0.587 nan 8.270 nan 0.000 0.426 142 Q N -0.124 119.685 119.800 0.015 0.000 2.425 142 Q HA 0.134 4.474 4.340 0.000 0.000 0.204 142 Q C 0.475 176.488 176.000 0.020 0.000 0.933 142 Q CA 0.224 56.038 55.803 0.018 0.000 0.939 142 Q CB 0.263 29.015 28.738 0.023 0.000 1.044 142 Q HN 0.382 nan 8.270 nan 0.000 0.513 143 L N 1.481 122.714 121.223 0.017 0.000 2.426 143 L HA 0.048 4.389 4.340 0.000 0.000 0.271 143 L C 1.112 177.992 176.870 0.017 0.000 1.169 143 L CA -0.237 54.613 54.840 0.017 0.000 0.836 143 L CB 0.451 42.513 42.059 0.006 0.000 1.112 143 L HN -0.075 nan 8.230 nan 0.000 0.465 144 D N 0.857 121.272 120.400 0.025 0.000 2.213 144 D HA 0.055 4.695 4.640 0.000 0.000 0.205 144 D C 0.208 176.518 176.300 0.016 0.000 0.961 144 D CA 1.046 55.063 54.000 0.028 0.000 0.853 144 D CB 0.861 41.690 40.800 0.049 0.000 0.967 144 D HN 0.214 nan 8.370 nan 0.000 0.496 145 V N -0.704 119.207 119.914 -0.005 0.000 3.204 145 V HA 0.369 4.490 4.120 0.000 0.000 0.298 145 V C -1.852 174.187 176.094 -0.091 0.000 1.328 145 V CA -0.864 61.407 62.300 -0.049 0.000 1.035 145 V CB 2.533 34.319 31.823 -0.062 0.000 1.095 145 V HN 0.125 nan 8.190 nan 0.000 0.442 146 C N 3.988 123.216 119.300 -0.120 0.000 2.441 146 C HA 0.873 5.333 4.460 0.000 0.000 0.318 146 C C -0.680 174.194 174.990 -0.193 0.000 1.222 146 C CA -0.256 58.689 59.018 -0.122 0.000 1.474 146 C CB 0.920 28.620 27.740 -0.067 0.000 2.125 146 C HN 0.788 nan 8.230 nan 0.000 0.479 147 V N 5.796 125.584 119.914 -0.210 0.000 2.540 147 V HA 0.566 4.686 4.120 0.000 0.000 0.302 147 V C -0.318 175.711 176.094 -0.108 0.000 1.035 147 V CA -0.329 61.821 62.300 -0.252 0.000 0.873 147 V CB 1.817 33.378 31.823 -0.438 0.000 0.992 147 V HN 0.917 nan 8.190 nan 0.000 0.428 148 E N 4.678 124.833 120.200 -0.075 0.000 2.256 148 E HA 0.686 5.036 4.350 0.000 0.000 0.267 148 E C -1.293 175.309 176.600 0.003 0.000 0.892 148 E CA -0.933 55.452 56.400 -0.024 0.000 0.775 148 E CB 2.411 32.100 29.700 -0.019 0.000 1.207 148 E HN 0.533 nan 8.360 nan 0.000 0.420 149 I N 3.485 124.069 120.570 0.023 0.000 2.352 149 I HA 0.217 4.387 4.170 0.000 0.000 0.290 149 I C -1.860 174.275 176.117 0.029 0.000 1.036 149 I CA -2.109 59.215 61.300 0.040 0.000 1.336 149 I CB 0.791 38.820 38.000 0.049 0.000 1.407 149 I HN 0.424 nan 8.210 nan 0.000 0.497 150 P HA 0.133 nan 4.420 nan 0.000 0.271 150 P C -1.200 176.113 177.300 0.022 0.000 1.216 150 P CA -0.267 62.847 63.100 0.023 0.000 0.776 150 P CB 0.784 32.499 31.700 0.026 0.000 0.881 151 Q N 1.173 120.983 119.800 0.017 0.000 2.399 151 Q HA 0.306 4.646 4.340 0.000 0.000 0.276 151 Q C 0.548 176.556 176.000 0.012 0.000 1.098 151 Q CA -0.623 55.189 55.803 0.015 0.000 0.827 151 Q CB 2.442 31.187 28.738 0.012 0.000 1.386 151 Q HN 0.425 nan 8.270 nan 0.000 0.443 152 Q N -0.181 119.626 119.800 0.011 0.000 2.369 152 Q HA 0.197 4.537 4.340 0.000 0.000 0.254 152 Q C 0.683 176.687 176.000 0.007 0.000 0.858 152 Q CA 0.175 55.984 55.803 0.009 0.000 0.961 152 Q CB 1.027 29.770 28.738 0.010 0.000 1.119 152 Q HN 0.743 nan 8.270 nan 0.000 0.538 153 G N 0.486 109.290 108.800 0.007 0.000 2.509 153 G HA2 0.181 4.141 3.960 0.000 0.000 0.269 153 G HA3 0.181 4.141 3.960 0.000 0.000 0.269 153 G C 0.589 175.492 174.900 0.005 0.000 1.416 153 G CA -0.416 44.687 45.100 0.005 0.000 1.052 153 G HN -0.012 nan 8.290 nan 0.000 0.542 154 I N 0.004 120.577 120.570 0.005 0.000 2.867 154 I HA 0.166 4.336 4.170 0.000 0.000 0.265 154 I C 1.057 177.177 176.117 0.005 0.000 1.162 154 I CA 0.008 61.311 61.300 0.005 0.000 1.471 154 I CB -0.786 37.217 38.000 0.004 0.000 1.123 154 I HN 0.095 nan 8.210 nan 0.000 0.440 155 I N 2.844 123.417 120.570 0.005 0.000 2.710 155 I HA -0.089 4.081 4.170 0.000 0.000 0.286 155 I C 2.022 178.143 176.117 0.007 0.000 1.181 155 I CA 0.448 61.752 61.300 0.006 0.000 1.430 155 I CB 0.361 38.364 38.000 0.005 0.000 1.367 155 I HN 0.360 nan 8.210 nan 0.000 0.577 156 R N 4.004 124.508 120.500 0.007 0.000 2.148 156 R HA 0.001 4.341 4.340 0.000 0.000 0.223 156 R C 0.330 176.635 176.300 0.009 0.000 1.088 156 R CA 0.616 56.721 56.100 0.007 0.000 0.985 156 R CB -0.072 30.232 30.300 0.007 0.000 0.880 156 R HN 0.694 nan 8.270 nan 0.000 0.451 157 S N -0.427 115.279 115.700 0.010 0.000 2.596 157 S HA 0.480 4.950 4.470 0.000 0.000 0.270 157 S C -0.556 174.051 174.600 0.012 0.000 1.155 157 S CA -1.182 57.025 58.200 0.012 0.000 0.827 157 S CB 1.607 64.815 63.200 0.013 0.000 1.130 157 S HN 0.084 nan 8.310 nan 0.000 0.467 158 L N 2.216 123.447 121.223 0.013 0.000 2.456 158 L HA 0.439 4.779 4.340 0.000 0.000 0.257 158 L C 1.199 178.079 176.870 0.016 0.000 1.162 158 L CA -0.874 53.972 54.840 0.011 0.000 0.808 158 L CB 0.438 42.504 42.059 0.010 0.000 1.136 158 L HN 0.830 nan 8.230 nan 0.000 0.466 159 N N 0.356 119.063 118.700 0.012 0.000 2.441 159 N HA -0.071 4.669 4.740 0.000 0.000 0.251 159 N C 0.745 176.278 175.510 0.039 0.000 1.242 159 N CA 0.068 53.133 53.050 0.025 0.000 0.898 159 N CB 1.455 39.954 38.487 0.020 0.000 1.100 159 N HN 0.489 nan 8.380 nan 0.000 0.443 160 V N 3.370 123.320 119.914 0.061 0.000 2.427 160 V HA -0.208 3.912 4.120 0.000 0.000 0.248 160 V C 2.256 178.423 176.094 0.121 0.000 1.051 160 V CA 2.308 64.653 62.300 0.075 0.000 1.048 160 V CB -1.045 30.820 31.823 0.069 0.000 0.666 160 V HN 0.866 nan 8.190 nan 0.000 0.456 161 H N -0.148 118.938 119.070 0.027 0.000 2.357 161 H HA -0.082 4.475 4.556 0.000 0.000 0.301 161 H C 2.016 177.366 175.328 0.038 0.000 1.082 161 H CA 2.516 58.581 56.048 0.029 0.000 1.342 161 H CB -0.650 29.122 29.762 0.017 0.000 1.389 161 H HN 0.269 nan 8.280 nan 0.000 0.511 162 V N 0.160 119.982 119.914 -0.154 0.000 2.343 162 V HA -0.254 3.866 4.120 0.000 0.000 0.247 162 V C 2.625 178.691 176.094 -0.046 0.000 1.051 162 V CA 1.931 64.114 62.300 -0.195 0.000 1.036 162 V CB -0.793 30.953 31.823 -0.128 0.000 0.654 162 V HN 0.454 nan 8.190 nan 0.000 0.451 163 S N 0.635 116.342 115.700 0.012 0.000 2.359 163 S HA -0.174 4.296 4.470 0.000 0.000 0.224 163 S C 2.103 176.745 174.600 0.070 0.000 1.035 163 S CA 1.554 59.781 58.200 0.044 0.000 1.018 163 S CB -0.856 62.373 63.200 0.049 0.000 0.876 163 S HN 0.698 nan 8.310 nan 0.000 0.448 164 G N 1.311 110.167 108.800 0.093 0.000 2.418 164 G HA2 -0.080 3.880 3.960 0.000 0.000 0.217 164 G HA3 -0.080 3.880 3.960 0.000 0.000 0.217 164 G C 1.580 176.549 174.900 0.114 0.000 1.158 164 G CA 0.970 46.138 45.100 0.113 0.000 0.771 164 G HN 0.588 nan 8.290 nan 0.000 0.545 165 A N 0.619 123.513 122.820 0.123 0.000 1.908 165 A HA 0.038 4.358 4.320 0.000 0.000 0.218 165 A C 2.443 180.085 177.584 0.096 0.000 1.181 165 A CA 1.379 53.491 52.037 0.125 0.000 0.627 165 A CB -0.415 18.618 19.000 0.056 0.000 0.818 165 A HN 0.366 nan 8.150 nan 0.000 0.445 166 L N -1.373 119.903 121.223 0.088 0.000 2.093 166 L HA -0.165 4.175 4.340 0.000 0.000 0.208 166 L C 2.467 179.434 176.870 0.161 0.000 1.085 166 L CA 0.849 55.774 54.840 0.141 0.000 0.755 166 L CB -0.509 41.618 42.059 0.114 0.000 0.904 166 L HN 0.312 nan 8.230 nan 0.000 0.435 167 L N -0.483 120.812 121.223 0.119 0.000 2.109 167 L HA -0.145 4.195 4.340 0.000 0.000 0.207 167 L C 2.313 179.128 176.870 -0.092 0.000 1.086 167 L CA 1.483 56.392 54.840 0.115 0.000 0.760 167 L CB -0.354 41.818 42.059 0.188 0.000 0.910 167 L HN 0.096 nan 8.230 nan 0.000 0.437 168 I N -1.525 118.993 120.570 -0.086 0.000 2.226 168 I HA -0.354 3.816 4.170 0.000 0.000 0.245 168 I C 2.377 178.285 176.117 -0.348 0.000 1.100 168 I CA 1.506 62.688 61.300 -0.197 0.000 1.374 168 I CB -0.514 37.428 38.000 -0.097 0.000 1.057 168 I HN 0.527 nan 8.210 nan 0.000 0.413 169 W N 2.383 123.373 121.300 -0.516 0.000 2.355 169 W HA -0.276 4.384 4.660 -0.000 0.000 0.309 169 W C 2.303 178.652 176.519 -0.283 0.000 1.206 169 W CA 1.976 58.980 57.345 -0.568 0.000 1.284 169 W CB -0.196 29.054 29.460 -0.349 0.000 1.145 169 W HN 0.144 nan 8.180 nan 0.000 0.502 170 E N 0.144 120.101 120.200 -0.406 0.000 2.077 170 E HA -0.293 4.057 4.350 0.000 0.000 0.193 170 E C 2.107 178.441 176.600 -0.443 0.000 0.989 170 E CA 1.953 58.114 56.400 -0.397 0.000 0.800 170 E CB -1.401 28.358 29.700 0.098 0.000 0.746 170 E HN 0.408 nan 8.360 nan 0.000 0.452 171 Y N 0.625 120.455 120.300 -0.783 0.000 2.128 171 Y HA -0.253 4.297 4.550 0.000 0.000 0.284 171 Y C 2.249 177.838 175.900 -0.518 0.000 1.154 171 Y CA 2.523 60.081 58.100 -0.902 0.000 1.149 171 Y CB -0.681 37.160 38.460 -1.032 0.000 0.976 171 Y HN 0.052 nan 8.280 nan 0.000 0.505 172 T N 0.932 115.242 114.554 -0.406 0.000 2.708 172 T HA -0.206 4.144 4.350 0.000 0.000 0.266 172 T C 1.956 176.343 174.700 -0.520 0.000 1.037 172 T CA 1.637 63.511 62.100 -0.377 0.000 1.146 172 T CB -0.362 68.335 68.868 -0.285 0.000 0.865 172 T HN 0.327 nan 8.240 nan 0.000 0.435 173 R N 0.822 120.830 120.500 -0.821 0.000 2.091 173 R HA -0.128 4.212 4.340 0.000 0.000 0.238 173 R C 2.484 178.525 176.300 -0.432 0.000 1.136 173 R CA 1.559 57.203 56.100 -0.759 0.000 0.959 173 R CB -0.154 29.491 30.300 -1.091 0.000 0.856 173 R HN 0.510 nan 8.270 nan 0.000 0.437 174 Q N -0.569 118.986 119.800 -0.408 0.000 2.079 174 Q HA -0.149 4.191 4.340 0.000 0.000 0.200 174 Q C 2.170 177.994 176.000 -0.292 0.000 0.974 174 Q CA 1.085 56.720 55.803 -0.279 0.000 0.840 174 Q CB 0.095 28.718 28.738 -0.192 0.000 0.898 174 Q HN 0.373 nan 8.270 nan 0.000 0.430 175 Q N 0.068 119.622 119.800 -0.411 0.000 2.172 175 Q HA -0.087 4.253 4.340 0.000 0.000 0.200 175 Q C 2.002 177.872 176.000 -0.216 0.000 0.964 175 Q CA 0.835 56.428 55.803 -0.351 0.000 0.855 175 Q CB 0.030 28.477 28.738 -0.485 0.000 0.918 175 Q HN 0.279 nan 8.270 nan 0.000 0.444 176 L N 0.637 121.736 121.223 -0.207 0.000 2.156 176 L HA -0.088 4.252 4.340 0.000 0.000 0.208 176 L C 2.174 178.983 176.870 -0.103 0.000 1.095 176 L CA 1.122 55.886 54.840 -0.127 0.000 0.770 176 L CB -0.885 41.107 42.059 -0.111 0.000 0.914 176 L HN 0.230 nan 8.230 nan 0.000 0.439 177 L N -2.083 119.066 121.223 -0.124 0.000 2.492 177 L HA 0.140 4.480 4.340 0.000 0.000 0.223 177 L C 0.929 177.751 176.870 -0.080 0.000 1.132 177 L CA 0.307 55.093 54.840 -0.090 0.000 0.850 177 L CB -0.058 41.946 42.059 -0.092 0.000 0.966 177 L HN 0.356 nan 8.230 nan 0.000 0.454 178 S N 0.000 115.642 115.700 -0.096 0.000 2.498 178 S HA 0.000 4.470 4.470 0.000 0.000 0.327 178 S CA 0.000 58.151 58.200 -0.081 0.000 1.107 178 S CB 0.000 63.145 63.200 -0.092 0.000 0.593 178 S HN 0.000 nan 8.310 nan 0.000 0.517