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 3l2h_1_B DATA FIRST_RESID 0 DATA SEQUENCE GXDTRKLLLT AQEISRXKGE HKVHFLNPGA VRVNKSLGDA VGLRHXGIHL DATA SEQUENCE IQIEPGKEST EYHLHHYEEE AVYVLSGKGT LTXENDQYPI APGDFVGFPC DATA SEQUENCE HAAAHSISND GTETLVCLVI GQRLDQDVVD YPNQHKRLYR NNGEWNLVDX DATA SEQUENCE ADIRVLREP 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 0 G C 0.000 174.898 174.900 -0.003 0.000 0.946 0 G CA 0.000 45.099 45.100 -0.003 0.000 0.502 3 T N -2.134 112.417 114.554 -0.005 0.000 3.054 3 T HA 0.223 4.573 4.350 0.000 0.000 0.255 3 T C 1.658 176.354 174.700 -0.007 0.000 1.035 3 T CA 0.163 62.259 62.100 -0.007 0.000 0.941 3 T CB 0.802 69.666 68.868 -0.007 0.000 1.026 3 T HN 0.015 nan 8.240 nan 0.000 0.533 4 R N 3.121 123.618 120.500 -0.005 0.000 2.159 4 R HA -0.099 4.241 4.340 0.000 0.000 0.237 4 R C 2.297 178.594 176.300 -0.005 0.000 1.131 4 R CA 1.898 57.996 56.100 -0.004 0.000 0.982 4 R CB -0.856 29.442 30.300 -0.003 0.000 0.868 4 R HN 0.475 nan 8.270 nan 0.000 0.453 5 K N -0.110 120.286 120.400 -0.006 0.000 2.442 5 K HA 0.009 4.329 4.320 0.000 0.000 0.198 5 K C 1.924 178.518 176.600 -0.009 0.000 1.042 5 K CA 1.395 57.678 56.287 -0.006 0.000 0.958 5 K CB -0.982 31.514 32.500 -0.006 0.000 0.766 5 K HN 0.434 nan 8.250 nan 0.000 0.474 6 L N -0.204 121.013 121.223 -0.011 0.000 2.395 6 L HA 0.272 4.613 4.340 0.000 0.000 0.218 6 L C 1.050 177.912 176.870 -0.013 0.000 1.130 6 L CA 0.056 54.888 54.840 -0.014 0.000 0.826 6 L CB -0.269 41.781 42.059 -0.015 0.000 0.941 6 L HN 0.249 nan 8.230 nan 0.000 0.451 7 L N 0.963 122.181 121.223 -0.009 0.000 2.275 7 L HA 0.405 4.745 4.340 0.000 0.000 0.288 7 L C -0.667 176.200 176.870 -0.004 0.000 1.046 7 L CA -0.038 54.798 54.840 -0.007 0.000 0.805 7 L CB 1.054 43.110 42.059 -0.005 0.000 1.193 7 L HN -0.100 nan 8.230 nan 0.000 0.426 8 L N 5.574 126.795 121.223 -0.003 0.000 2.324 8 L HA 0.413 4.753 4.340 0.000 0.000 0.274 8 L C 0.393 177.266 176.870 0.004 0.000 1.012 8 L CA -0.657 54.184 54.840 0.001 0.000 0.859 8 L CB 1.369 43.429 42.059 0.001 0.000 1.224 8 L HN 0.746 nan 8.230 nan 0.000 0.429 9 T N -0.888 113.669 114.554 0.006 0.000 2.813 9 T HA 0.304 4.654 4.350 0.000 0.000 0.297 9 T C 1.441 176.148 174.700 0.012 0.000 1.036 9 T CA 0.026 62.130 62.100 0.007 0.000 1.044 9 T CB 1.742 70.614 68.868 0.007 0.000 0.993 9 T HN 0.554 nan 8.240 nan 0.000 0.535 10 A N 0.435 123.263 122.820 0.014 0.000 1.917 10 A HA -0.202 4.118 4.320 0.000 0.000 0.219 10 A C 2.424 180.020 177.584 0.019 0.000 1.182 10 A CA 2.211 54.259 52.037 0.018 0.000 0.633 10 A CB -1.230 17.782 19.000 0.019 0.000 0.819 10 A HN 0.993 nan 8.150 nan 0.000 0.448 11 Q N -0.660 119.149 119.800 0.016 0.000 2.123 11 Q HA -0.173 4.167 4.340 0.000 0.000 0.199 11 Q C 1.909 177.918 176.000 0.016 0.000 0.966 11 Q CA 1.456 57.269 55.803 0.016 0.000 0.845 11 Q CB -0.126 28.620 28.738 0.013 0.000 0.907 11 Q HN 0.788 nan 8.270 nan 0.000 0.439 12 E N 0.304 120.512 120.200 0.014 0.000 2.085 12 E HA -0.200 4.150 4.350 0.000 0.000 0.194 12 E C 1.984 178.595 176.600 0.018 0.000 0.994 12 E CA 1.388 57.796 56.400 0.014 0.000 0.801 12 E CB -0.089 29.618 29.700 0.011 0.000 0.743 12 E HN 0.452 nan 8.360 nan 0.000 0.453 13 I N 1.142 121.724 120.570 0.020 0.000 2.202 13 I HA -0.261 3.909 4.170 0.000 0.000 0.242 13 I C 2.698 178.833 176.117 0.030 0.000 1.091 13 I CA 1.278 62.593 61.300 0.026 0.000 1.368 13 I CB -0.357 37.659 38.000 0.028 0.000 1.058 13 I HN 0.131 nan 8.210 nan 0.000 0.410 14 S N 0.710 116.427 115.700 0.028 0.000 2.399 14 S HA -0.077 4.393 4.470 0.000 0.000 0.231 14 S C 1.358 175.975 174.600 0.028 0.000 1.022 14 S CA 0.353 58.571 58.200 0.030 0.000 0.983 14 S CB -0.315 62.901 63.200 0.027 0.000 0.803 14 S HN 0.300 nan 8.310 nan 0.000 0.480 18 G N 1.305 110.137 108.800 0.054 0.000 2.782 18 G HA2 -0.155 3.805 3.960 0.000 0.000 0.228 18 G HA3 -0.155 3.805 3.960 0.000 0.000 0.228 18 G C -1.088 173.854 174.900 0.071 0.000 1.372 18 G CA -0.067 45.072 45.100 0.066 0.000 0.862 18 G HN 0.207 nan 8.290 nan 0.000 0.547 19 E N 0.068 120.314 120.200 0.077 0.000 2.199 19 E HA 0.267 4.617 4.350 0.000 0.000 0.269 19 E C -0.256 176.402 176.600 0.097 0.000 0.899 19 E CA -0.744 55.705 56.400 0.082 0.000 0.772 19 E CB 1.487 31.224 29.700 0.063 0.000 1.155 19 E HN 0.594 nan 8.360 nan 0.000 0.408 20 H N 3.597 122.681 119.070 0.023 0.000 3.015 20 H HA 0.144 4.700 4.556 0.000 0.000 0.268 20 H C -0.754 174.584 175.328 0.017 0.000 1.113 20 H CA 0.417 56.478 56.048 0.021 0.000 1.479 20 H CB 0.321 30.093 29.762 0.016 0.000 1.493 20 H HN 0.188 nan 8.280 nan 0.000 0.486 21 K N 4.659 124.887 120.400 -0.286 0.000 2.206 21 K HA 0.400 4.720 4.320 0.000 0.000 0.264 21 K C -1.135 175.296 176.600 -0.282 0.000 0.967 21 K CA -0.929 55.238 56.287 -0.200 0.000 0.844 21 K CB 1.968 34.407 32.500 -0.101 0.000 1.099 21 K HN 0.296 nan 8.250 nan 0.000 0.441 22 V N 3.225 123.045 119.914 -0.157 0.000 2.577 22 V HA 0.124 4.244 4.120 0.000 0.000 0.303 22 V C -0.199 175.898 176.094 0.004 0.000 1.042 22 V CA -1.038 61.216 62.300 -0.078 0.000 0.872 22 V CB 1.378 33.179 31.823 -0.037 0.000 0.998 22 V HN 0.776 nan 8.190 nan 0.000 0.423 23 H N 4.224 123.278 119.070 -0.026 0.000 2.928 23 H HA 0.042 4.598 4.556 0.000 0.000 0.338 23 H C 0.888 176.218 175.328 0.004 0.000 1.047 23 H CA 0.220 56.270 56.048 0.003 0.000 1.435 23 H CB 1.183 30.917 29.762 -0.047 0.000 1.428 23 H HN 0.738 nan 8.280 nan 0.000 0.590 24 F N 3.943 123.742 119.950 -0.251 0.000 2.546 24 F HA 0.021 4.548 4.527 0.000 0.000 0.298 24 F C 0.989 176.794 175.800 0.009 0.000 1.120 24 F CA 0.518 58.455 58.000 -0.106 0.000 1.456 24 F CB -0.281 38.613 39.000 -0.176 0.000 1.088 24 F HN 0.355 nan 8.300 nan 0.000 0.572 25 L N 0.071 121.016 121.223 -0.463 0.000 2.693 25 L HA 0.247 4.587 4.340 0.000 0.000 0.235 25 L C -0.142 176.580 176.870 -0.248 0.000 1.127 25 L CA 0.023 54.545 54.840 -0.531 0.000 0.914 25 L CB -0.228 41.299 42.059 -0.887 0.000 1.193 25 L HN 0.159 nan 8.230 nan 0.000 0.502 26 N N 0.051 118.693 118.700 -0.097 0.000 2.629 26 N HA 0.188 4.928 4.740 0.000 0.000 0.277 26 N C -2.281 173.220 175.510 -0.016 0.000 1.188 26 N CA -1.324 51.677 53.050 -0.082 0.000 0.835 26 N CB 1.880 40.289 38.487 -0.131 0.000 1.420 26 N HN -0.284 nan 8.380 nan 0.000 0.542 27 P HA 0.086 nan 4.420 nan 0.000 0.229 27 P C 1.049 178.355 177.300 0.009 0.000 1.160 27 P CA 0.555 63.659 63.100 0.007 0.000 0.777 27 P CB 0.231 31.934 31.700 0.005 0.000 0.814 28 G N 0.175 108.973 108.800 -0.003 0.000 2.712 28 G HA2 0.115 4.075 3.960 0.000 0.000 0.212 28 G HA3 0.115 4.075 3.960 0.000 0.000 0.212 28 G C 0.851 175.753 174.900 0.003 0.000 1.142 28 G CA 0.253 45.353 45.100 0.000 0.000 0.789 28 G HN 0.397 nan 8.290 nan 0.000 0.535 29 A N 0.899 123.721 122.820 0.004 0.000 3.015 29 A HA 0.603 4.923 4.320 0.000 0.000 0.293 29 A C -0.576 177.009 177.584 0.002 0.000 1.572 29 A CA -0.216 51.830 52.037 0.014 0.000 1.274 29 A CB 0.049 19.068 19.000 0.031 0.000 1.156 29 A HN 0.098 nan 8.150 nan 0.000 0.562 30 V N 4.548 124.450 119.914 -0.020 0.000 2.448 30 V HA 0.706 4.826 4.120 0.000 0.000 0.295 30 V C -0.113 175.942 176.094 -0.065 0.000 1.025 30 V CA -0.725 61.525 62.300 -0.083 0.000 0.859 30 V CB 1.448 33.252 31.823 -0.030 0.000 0.988 30 V HN 0.985 nan 8.190 nan 0.000 0.431 31 R N 3.159 123.588 120.500 -0.118 0.000 2.781 31 R HA 0.723 5.063 4.340 0.000 0.000 0.269 31 R C -1.765 174.510 176.300 -0.042 0.000 1.025 31 R CA -0.795 55.279 56.100 -0.042 0.000 0.914 31 R CB 1.592 31.887 30.300 -0.008 0.000 1.236 31 R HN 0.280 nan 8.270 nan 0.000 0.465 32 V N 1.451 121.380 119.914 0.025 0.000 2.383 32 V HA 0.282 4.402 4.120 0.000 0.000 0.275 32 V C -0.268 175.857 176.094 0.052 0.000 1.036 32 V CA -0.621 61.711 62.300 0.053 0.000 0.889 32 V CB 1.021 32.888 31.823 0.073 0.000 0.985 32 V HN 0.767 nan 8.190 nan 0.000 0.459 33 N N 4.016 122.749 118.700 0.055 0.000 2.407 33 N HA 0.406 5.146 4.740 0.000 0.000 0.277 33 N C -0.833 174.745 175.510 0.113 0.000 0.995 33 N CA -0.589 52.509 53.050 0.080 0.000 0.903 33 N CB 1.104 39.616 38.487 0.043 0.000 1.218 33 N HN 0.562 nan 8.380 nan 0.000 0.487 34 K N 1.880 122.360 120.400 0.134 0.000 2.334 34 K HA 0.219 4.539 4.320 0.000 0.000 0.265 34 K C -0.812 175.872 176.600 0.139 0.000 1.039 34 K CA -0.574 55.782 56.287 0.115 0.000 0.920 34 K CB 1.481 34.031 32.500 0.083 0.000 1.160 34 K HN 0.296 nan 8.250 nan 0.000 0.451 35 S N 4.987 120.764 115.700 0.129 0.000 2.681 35 S HA 0.158 4.628 4.470 0.000 0.000 0.313 35 S C 1.247 175.814 174.600 -0.054 0.000 1.137 35 S CA -0.619 57.604 58.200 0.038 0.000 1.045 35 S CB -0.104 63.151 63.200 0.092 0.000 1.208 35 S HN 0.571 nan 8.310 nan 0.000 0.523 36 L N 4.276 125.448 121.223 -0.085 0.000 2.046 36 L HA 0.032 4.372 4.340 0.000 0.000 0.208 36 L C 2.789 179.611 176.870 -0.080 0.000 1.077 36 L CA 1.380 56.186 54.840 -0.057 0.000 0.747 36 L CB -1.034 41.002 42.059 -0.039 0.000 0.896 36 L HN 0.735 nan 8.230 nan 0.000 0.432 37 G N -0.295 108.421 108.800 -0.140 0.000 2.418 37 G HA2 -0.235 3.725 3.960 0.000 0.000 0.217 37 G HA3 -0.235 3.725 3.960 0.000 0.000 0.217 37 G C 1.210 176.060 174.900 -0.083 0.000 1.158 37 G CA 0.788 45.819 45.100 -0.115 0.000 0.771 37 G HN 0.312 nan 8.290 nan 0.000 0.545 38 D N 0.948 121.302 120.400 -0.077 0.000 2.183 38 D HA -0.008 4.632 4.640 0.000 0.000 0.203 38 D C 2.825 179.113 176.300 -0.021 0.000 0.969 38 D CA 0.989 54.970 54.000 -0.031 0.000 0.842 38 D CB -0.178 40.623 40.800 0.003 0.000 0.957 38 D HN 0.311 nan 8.370 nan 0.000 0.484 39 A N 0.989 123.797 122.820 -0.022 0.000 1.933 39 A HA -0.143 4.177 4.320 0.000 0.000 0.218 39 A C 2.375 179.948 177.584 -0.017 0.000 1.175 39 A CA 1.849 53.879 52.037 -0.012 0.000 0.628 39 A CB -0.473 18.523 19.000 -0.007 0.000 0.814 39 A HN 0.260 nan 8.150 nan 0.000 0.444 40 V N -4.757 115.140 119.914 -0.028 0.000 3.590 40 V HA 0.559 4.679 4.120 0.000 0.000 0.265 40 V C 1.334 177.407 176.094 -0.034 0.000 1.239 40 V CA 0.959 63.242 62.300 -0.028 0.000 1.117 40 V CB -0.366 31.439 31.823 -0.030 0.000 0.818 40 V HN 1.486 nan 8.190 nan 0.000 0.451 41 G N 0.512 109.288 108.800 -0.040 0.000 2.154 41 G HA2 -0.167 3.793 3.960 0.000 0.000 0.186 41 G HA3 -0.167 3.793 3.960 0.000 0.000 0.186 41 G C -0.142 174.713 174.900 -0.074 0.000 1.000 41 G CA -0.043 45.029 45.100 -0.047 0.000 0.664 41 G HN 0.523 nan 8.290 nan 0.000 0.513 42 L N -0.019 121.156 121.223 -0.080 0.000 2.453 42 L HA 0.400 4.740 4.340 0.000 0.000 0.272 42 L C 1.795 178.597 176.870 -0.114 0.000 1.182 42 L CA 0.055 54.825 54.840 -0.115 0.000 0.858 42 L CB 0.593 42.598 42.059 -0.090 0.000 1.120 42 L HN 0.193 nan 8.230 nan 0.000 0.474 43 R N 0.323 120.703 120.500 -0.201 0.000 2.369 43 R HA 0.200 4.540 4.340 0.000 0.000 0.210 43 R C 0.186 176.492 176.300 0.011 0.000 0.881 43 R CA -0.158 55.871 56.100 -0.119 0.000 1.031 43 R CB 0.429 30.640 30.300 -0.150 0.000 1.184 43 R HN 0.670 nan 8.270 nan 0.000 0.581 47 I N 3.375 123.777 120.570 -0.281 0.000 2.439 47 I HA 0.423 4.593 4.170 0.000 0.000 0.285 47 I C -0.799 175.119 176.117 -0.331 0.000 1.021 47 I CA -0.816 60.387 61.300 -0.162 0.000 1.091 47 I CB 2.003 39.958 38.000 -0.074 0.000 1.242 47 I HN 0.415 nan 8.210 nan 0.000 0.439 48 H N 6.471 125.583 119.070 0.069 0.000 2.589 48 H HA 0.410 4.966 4.556 0.000 0.000 0.351 48 H C -1.071 174.303 175.328 0.076 0.000 1.074 48 H CA -0.738 55.351 56.048 0.069 0.000 1.203 48 H CB 3.270 33.077 29.762 0.075 0.000 1.558 48 H HN 0.435 nan 8.280 nan 0.000 0.522 49 L N 5.579 126.905 121.223 0.171 0.000 2.257 49 L HA 0.393 4.734 4.340 0.000 0.000 0.290 49 L C -0.169 176.780 176.870 0.132 0.000 1.044 49 L CA -0.583 54.338 54.840 0.135 0.000 0.810 49 L CB 0.045 42.163 42.059 0.098 0.000 1.193 49 L HN 0.539 nan 8.230 nan 0.000 0.425 50 I N 1.654 122.297 120.570 0.122 0.000 2.603 50 I HA 0.575 4.745 4.170 0.000 0.000 0.300 50 I C -1.182 174.983 176.117 0.080 0.000 1.017 50 I CA -0.669 60.690 61.300 0.097 0.000 1.098 50 I CB 2.008 40.062 38.000 0.091 0.000 1.279 50 I HN 0.592 nan 8.210 nan 0.000 0.437 51 Q N 5.942 125.781 119.800 0.066 0.000 2.321 51 Q HA 0.643 4.983 4.340 0.000 0.000 0.270 51 Q C -1.310 174.720 176.000 0.050 0.000 1.032 51 Q CA -0.534 55.304 55.803 0.058 0.000 0.784 51 Q CB 3.073 31.845 28.738 0.057 0.000 1.264 51 Q HN 0.634 nan 8.270 nan 0.000 0.448 52 I N 2.312 122.911 120.570 0.048 0.000 2.382 52 I HA 0.274 4.445 4.170 0.000 0.000 0.286 52 I C -0.006 176.135 176.117 0.039 0.000 1.002 52 I CA -0.905 60.420 61.300 0.042 0.000 1.135 52 I CB 1.420 39.447 38.000 0.044 0.000 1.288 52 I HN 0.421 nan 8.210 nan 0.000 0.448 53 E N 6.741 126.965 120.200 0.039 0.000 2.374 53 E HA 0.298 4.648 4.350 0.000 0.000 0.260 53 E C -2.323 174.295 176.600 0.031 0.000 1.101 53 E CA -2.104 54.318 56.400 0.036 0.000 0.907 53 E CB 0.239 29.963 29.700 0.041 0.000 1.014 53 E HN 0.222 nan 8.360 nan 0.000 0.427 54 P HA -0.001 nan 4.420 nan 0.000 0.264 54 P C 0.633 177.945 177.300 0.020 0.000 1.183 54 P CA 1.287 64.400 63.100 0.022 0.000 0.763 54 P CB 0.345 32.056 31.700 0.019 0.000 0.807 55 G N 1.187 109.997 108.800 0.017 0.000 2.195 55 G HA2 -0.194 3.766 3.960 0.000 0.000 0.246 55 G HA3 -0.194 3.766 3.960 0.000 0.000 0.246 55 G C 0.233 175.141 174.900 0.014 0.000 0.984 55 G CA -0.049 45.059 45.100 0.014 0.000 0.633 55 G HN 0.486 nan 8.290 nan 0.000 0.525 56 K N 0.465 120.876 120.400 0.019 0.000 2.288 56 K HA 0.796 5.116 4.320 0.000 0.000 0.234 56 K C 0.202 176.814 176.600 0.019 0.000 1.037 56 K CA -0.515 55.784 56.287 0.019 0.000 0.914 56 K CB 1.292 33.806 32.500 0.024 0.000 1.197 56 K HN 0.446 nan 8.250 nan 0.000 0.471 57 E N -0.503 119.707 120.200 0.017 0.000 2.392 57 E HA 0.177 4.528 4.350 0.000 0.000 0.269 57 E C 0.321 176.939 176.600 0.031 0.000 0.924 57 E CA -0.432 55.981 56.400 0.021 0.000 0.784 57 E CB 1.811 31.514 29.700 0.005 0.000 1.292 57 E HN 0.589 nan 8.360 nan 0.000 0.447 58 S N -0.297 115.431 115.700 0.047 0.000 2.470 58 S HA 0.034 4.504 4.470 0.000 0.000 0.225 58 S C 0.818 175.461 174.600 0.072 0.000 1.006 58 S CA 0.702 58.944 58.200 0.069 0.000 0.934 58 S CB 0.348 63.615 63.200 0.111 0.000 0.778 58 S HN 0.475 nan 8.310 nan 0.000 0.517 59 T N 0.061 114.635 114.554 0.034 0.000 2.663 59 T HA 0.357 4.707 4.350 0.000 0.000 0.305 59 T C -2.485 172.130 174.700 -0.143 0.000 1.660 59 T CA -0.600 61.507 62.100 0.012 0.000 0.976 59 T CB 1.434 70.364 68.868 0.104 0.000 1.705 59 T HN 0.227 nan 8.240 nan 0.000 0.494 60 E N 0.954 120.889 120.200 -0.440 0.000 2.227 60 E HA 0.405 4.755 4.350 0.000 0.000 0.282 60 E C -1.097 175.492 176.600 -0.019 0.000 1.015 60 E CA -0.462 55.729 56.400 -0.348 0.000 0.823 60 E CB 0.313 29.578 29.700 -0.724 0.000 1.081 60 E HN 0.548 nan 8.360 nan 0.000 0.396 61 Y N 6.943 127.158 120.300 -0.142 0.000 2.910 61 Y HA -0.082 4.468 4.550 -0.000 0.000 0.358 61 Y C -0.156 175.678 175.900 -0.110 0.000 1.293 61 Y CA 1.183 59.173 58.100 -0.185 0.000 1.630 61 Y CB -0.127 38.257 38.460 -0.125 0.000 1.178 61 Y HN 0.591 nan 8.280 nan 0.000 0.550 62 H N 5.029 123.734 119.070 -0.610 0.000 3.017 62 H HA 0.626 5.182 4.556 0.000 0.000 0.346 62 H C -2.342 172.607 175.328 -0.632 0.000 1.286 62 H CA -1.384 54.297 56.048 -0.612 0.000 1.120 62 H CB 1.381 30.807 29.762 -0.559 0.000 1.860 62 H HN 0.600 nan 8.280 nan 0.000 0.542 63 L N 2.153 123.118 121.223 -0.431 0.000 2.439 63 L HA 0.342 4.683 4.340 0.000 0.000 0.270 63 L C -1.155 175.583 176.870 -0.221 0.000 0.972 63 L CA -0.311 54.347 54.840 -0.304 0.000 0.836 63 L CB 1.570 43.473 42.059 -0.260 0.000 1.255 63 L HN 0.691 nan 8.230 nan 0.000 0.404 64 H N 4.208 123.237 119.070 -0.068 0.000 2.487 64 H HA 0.313 4.869 4.556 -0.000 0.000 0.333 64 H C 0.043 175.268 175.328 -0.172 0.000 1.114 64 H CA -0.066 55.950 56.048 -0.053 0.000 1.310 64 H CB 1.501 31.254 29.762 -0.014 0.000 1.462 64 H HN 0.759 nan 8.280 nan 0.000 0.516 65 H N 1.655 120.548 119.070 -0.296 0.000 2.547 65 H HA -0.026 4.530 4.556 0.000 0.000 0.272 65 H C 0.495 175.430 175.328 -0.654 0.000 0.971 65 H CA 0.656 56.245 56.048 -0.765 0.000 1.245 65 H CB 0.986 30.443 29.762 -0.509 0.000 1.440 65 H HN 0.590 nan 8.280 nan 0.000 0.540 66 Y N 0.311 120.636 120.300 0.042 0.000 2.652 66 Y HA 0.168 4.718 4.550 0.000 0.000 0.274 66 Y C 0.433 176.337 175.900 0.007 0.000 1.148 66 Y CA -0.296 57.829 58.100 0.042 0.000 1.219 66 Y CB 0.932 39.416 38.460 0.041 0.000 1.337 66 Y HN -0.085 nan 8.280 nan 0.000 0.490 67 E N 2.179 122.447 120.200 0.113 0.000 2.229 67 E HA 0.131 4.481 4.350 0.000 0.000 0.283 67 E C -0.613 175.907 176.600 -0.133 0.000 1.030 67 E CA -0.203 56.162 56.400 -0.058 0.000 0.836 67 E CB 0.836 30.408 29.700 -0.213 0.000 1.068 67 E HN 0.263 nan 8.360 nan 0.000 0.401 68 E N 2.258 122.428 120.200 -0.049 0.000 2.392 68 E HA 0.122 4.473 4.350 0.000 0.000 0.259 68 E C -0.214 176.371 176.600 -0.025 0.000 1.108 68 E CA 0.155 56.551 56.400 -0.005 0.000 0.916 68 E CB 0.961 30.684 29.700 0.038 0.000 0.989 68 E HN 0.419 nan 8.360 nan 0.000 0.432 69 E N 0.050 120.294 120.200 0.073 0.000 2.390 69 E HA 0.643 4.993 4.350 0.000 0.000 0.277 69 E C -2.008 174.697 176.600 0.175 0.000 0.939 69 E CA -0.731 55.741 56.400 0.120 0.000 0.769 69 E CB 1.735 31.530 29.700 0.157 0.000 1.251 69 E HN 0.489 nan 8.360 nan 0.000 0.450 70 A N 1.739 124.632 122.820 0.121 0.000 2.609 70 A HA 0.703 5.023 4.320 0.000 0.000 0.291 70 A C -1.699 175.878 177.584 -0.012 0.000 1.096 70 A CA -0.571 51.439 52.037 -0.045 0.000 0.684 70 A CB 1.828 20.790 19.000 -0.065 0.000 1.282 70 A HN 0.311 nan 8.150 nan 0.000 0.412 71 V N 0.728 120.535 119.914 -0.179 0.000 2.638 71 V HA 0.523 4.643 4.120 0.000 0.000 0.306 71 V C -1.476 174.633 176.094 0.026 0.000 1.052 71 V CA -0.418 61.873 62.300 -0.014 0.000 0.885 71 V CB 1.692 33.522 31.823 0.011 0.000 0.999 71 V HN 0.883 nan 8.190 nan 0.000 0.424 72 Y N 3.727 124.072 120.300 0.075 0.000 2.331 72 Y HA 0.673 5.223 4.550 0.000 0.000 0.334 72 Y C -0.393 175.568 175.900 0.100 0.000 0.960 72 Y CA -0.726 57.466 58.100 0.153 0.000 1.130 72 Y CB 1.877 40.480 38.460 0.238 0.000 1.164 72 Y HN 0.443 nan 8.280 nan 0.000 0.458 73 V N 8.341 128.061 119.914 -0.324 0.000 2.455 73 V HA 0.076 4.196 4.120 0.000 0.000 0.273 73 V C 0.781 176.757 176.094 -0.195 0.000 1.045 73 V CA 0.173 62.364 62.300 -0.183 0.000 0.976 73 V CB 0.914 32.642 31.823 -0.159 0.000 0.993 73 V HN 0.958 nan 8.190 nan 0.000 0.475 74 L N 3.510 124.733 121.223 0.000 0.000 2.221 74 L HA 0.205 4.545 4.340 0.000 0.000 0.202 74 L C 0.945 177.833 176.870 0.030 0.000 1.074 74 L CA 0.743 55.620 54.840 0.062 0.000 0.795 74 L CB 0.285 42.417 42.059 0.122 0.000 0.960 74 L HN 0.838 nan 8.230 nan 0.000 0.458 75 S N -1.712 114.002 115.700 0.022 0.000 2.588 75 S HA 0.701 5.171 4.470 0.000 0.000 0.269 75 S C -0.201 174.408 174.600 0.016 0.000 1.157 75 S CA -0.237 57.974 58.200 0.018 0.000 0.824 75 S CB 1.740 64.957 63.200 0.030 0.000 1.126 75 S HN 0.467 nan 8.310 nan 0.000 0.464 76 G N 1.196 110.004 108.800 0.013 0.000 2.750 76 G HA2 -0.006 3.954 3.960 0.000 0.000 0.228 76 G HA3 -0.006 3.954 3.960 0.000 0.000 0.228 76 G C -1.164 173.741 174.900 0.009 0.000 1.367 76 G CA -0.121 44.987 45.100 0.014 0.000 0.871 76 G HN 0.947 nan 8.290 nan 0.000 0.560 77 K N -0.579 119.830 120.400 0.014 0.000 2.435 77 K HA 0.742 5.062 4.320 0.000 0.000 0.251 77 K C 0.237 176.851 176.600 0.022 0.000 0.954 77 K CA -0.309 55.986 56.287 0.014 0.000 0.820 77 K CB 2.270 34.779 32.500 0.014 0.000 1.292 77 K HN 1.276 nan 8.250 nan 0.000 0.436 78 G N -0.099 108.717 108.800 0.028 0.000 2.727 78 G HA2 0.519 4.479 3.960 0.000 0.000 0.289 78 G HA3 0.519 4.479 3.960 0.000 0.000 0.289 78 G C -1.432 173.497 174.900 0.048 0.000 1.418 78 G CA -0.430 44.693 45.100 0.038 0.000 0.818 78 G HN 0.325 nan 8.290 nan 0.000 0.486 79 T N 0.782 115.370 114.554 0.056 0.000 2.809 79 T HA 0.447 4.797 4.350 0.000 0.000 0.284 79 T C -0.926 173.834 174.700 0.100 0.000 0.992 79 T CA -0.265 61.876 62.100 0.067 0.000 0.957 79 T CB 1.379 70.272 68.868 0.040 0.000 0.942 79 T HN 0.511 nan 8.240 nan 0.000 0.439 80 L N 4.272 125.583 121.223 0.147 0.000 2.264 80 L HA 0.609 4.949 4.340 0.000 0.000 0.289 80 L C 0.192 177.206 176.870 0.240 0.000 1.044 80 L CA 0.425 55.389 54.840 0.206 0.000 0.807 80 L CB 0.687 42.870 42.059 0.207 0.000 1.192 80 L HN 0.565 nan 8.230 nan 0.000 0.425 84 N N 1.878 120.642 118.700 0.106 0.000 2.322 84 N HA 0.178 4.918 4.740 0.000 0.000 0.216 84 N C -1.032 174.482 175.510 0.005 0.000 1.144 84 N CA 0.486 53.559 53.050 0.038 0.000 0.830 84 N CB 0.314 38.814 38.487 0.021 0.000 1.034 84 N HN 0.171 nan 8.380 nan 0.000 0.484 85 D N 0.240 120.657 120.400 0.029 0.000 2.601 85 D HA 0.312 4.952 4.640 0.000 0.000 0.230 85 D C -0.067 176.151 176.300 -0.137 0.000 1.106 85 D CA -0.296 53.646 54.000 -0.096 0.000 0.873 85 D CB 1.823 42.591 40.800 -0.054 0.000 1.515 85 D HN -0.089 nan 8.370 nan 0.000 0.468 86 Q N 0.775 120.367 119.800 -0.347 0.000 2.375 86 Q HA 0.524 4.864 4.340 0.000 0.000 0.271 86 Q C -1.300 174.408 176.000 -0.487 0.000 1.074 86 Q CA -0.836 54.826 55.803 -0.235 0.000 0.808 86 Q CB 2.519 31.183 28.738 -0.125 0.000 1.327 86 Q HN 0.411 nan 8.270 nan 0.000 0.441 87 Y N 0.683 120.998 120.300 0.025 0.000 2.492 87 Y HA 0.409 4.959 4.550 -0.000 0.000 0.346 87 Y C -2.336 173.572 175.900 0.014 0.000 0.997 87 Y CA -2.538 55.571 58.100 0.016 0.000 1.025 87 Y CB 1.556 40.023 38.460 0.012 0.000 1.263 87 Y HN 0.450 nan 8.280 nan 0.000 0.454 88 P HA 0.373 nan 4.420 nan 0.000 0.279 88 P C -0.767 176.586 177.300 0.088 0.000 1.239 88 P CA -0.092 63.063 63.100 0.091 0.000 0.789 88 P CB 1.370 33.105 31.700 0.058 0.000 0.933 89 I N -1.137 119.465 120.570 0.055 0.000 2.785 89 I HA 0.938 5.108 4.170 0.000 0.000 0.302 89 I C -1.036 175.083 176.117 0.004 0.000 1.069 89 I CA -1.322 59.991 61.300 0.022 0.000 1.045 89 I CB 2.437 40.445 38.000 0.012 0.000 1.236 89 I HN 0.390 nan 8.210 nan 0.000 0.429 90 A N 3.606 126.413 122.820 -0.022 0.000 2.588 90 A HA 0.874 5.194 4.320 0.000 0.000 0.290 90 A C -3.054 174.491 177.584 -0.065 0.000 1.136 90 A CA -1.618 50.403 52.037 -0.027 0.000 0.681 90 A CB 1.095 20.087 19.000 -0.012 0.000 1.282 90 A HN 0.547 nan 8.150 nan 0.000 0.421 91 P HA 0.316 nan 4.420 nan 0.000 0.262 91 P C 0.969 178.190 177.300 -0.131 0.000 1.182 91 P CA 2.230 65.275 63.100 -0.091 0.000 0.761 91 P CB 0.525 32.204 31.700 -0.035 0.000 0.795 92 G N 1.873 110.501 108.800 -0.287 0.000 2.195 92 G HA2 -0.189 3.771 3.960 0.000 0.000 0.246 92 G HA3 -0.189 3.771 3.960 0.000 0.000 0.246 92 G C -0.047 174.651 174.900 -0.336 0.000 0.984 92 G CA -0.279 44.629 45.100 -0.319 0.000 0.633 92 G HN 0.495 nan 8.290 nan 0.000 0.525 93 D N -0.260 119.971 120.400 -0.281 0.000 2.339 93 D HA 0.601 5.241 4.640 0.000 0.000 0.245 93 D C -0.254 175.980 176.300 -0.110 0.000 1.115 93 D CA 0.218 54.135 54.000 -0.138 0.000 0.917 93 D CB 1.073 41.816 40.800 -0.095 0.000 1.192 93 D HN 0.196 nan 8.370 nan 0.000 0.428 94 F N 1.322 121.206 119.950 -0.110 0.000 2.569 94 F HA 0.481 5.008 4.527 -0.000 0.000 0.312 94 F C -1.434 174.311 175.800 -0.092 0.000 1.109 94 F CA -0.850 57.139 58.000 -0.019 0.000 0.919 94 F CB 1.484 40.551 39.000 0.112 0.000 1.211 94 F HN 0.080 nan 8.300 nan 0.000 0.446 95 V N 5.417 124.812 119.914 -0.865 0.000 2.638 95 V HA 0.930 5.050 4.120 0.000 0.000 0.306 95 V C -0.764 174.594 176.094 -1.227 0.000 1.052 95 V CA -0.067 61.717 62.300 -0.860 0.000 0.885 95 V CB 1.554 33.040 31.823 -0.563 0.000 0.999 95 V HN 1.082 nan 8.190 nan 0.000 0.424 96 G N 4.849 113.032 108.800 -1.027 0.000 2.542 96 G HA2 0.708 4.668 3.960 0.000 0.000 0.311 96 G HA3 0.708 4.668 3.960 0.000 0.000 0.311 96 G C -1.632 172.783 174.900 -0.809 0.000 1.298 96 G CA -0.499 44.178 45.100 -0.705 0.000 0.973 96 G HN 0.560 nan 8.290 nan 0.000 0.487 97 F N 1.927 121.790 119.950 -0.145 0.000 2.434 97 F HA 0.362 4.889 4.527 0.000 0.000 0.367 97 F C -2.073 173.702 175.800 -0.042 0.000 1.093 97 F CA -1.999 55.943 58.000 -0.096 0.000 1.085 97 F CB 2.165 41.109 39.000 -0.093 0.000 1.322 97 F HN 0.160 nan 8.300 nan 0.000 0.452 98 P HA -0.010 nan 4.420 nan 0.000 0.269 98 P C -0.287 177.059 177.300 0.077 0.000 1.217 98 P CA -0.624 62.513 63.100 0.061 0.000 0.783 98 P CB 0.351 32.069 31.700 0.030 0.000 0.898 99 C N 2.514 121.841 119.300 0.045 0.000 2.611 99 C HA 0.070 4.530 4.460 0.000 0.000 0.416 99 C C 1.109 176.116 174.990 0.028 0.000 1.366 99 C CA -0.131 58.880 59.018 -0.011 0.000 1.761 99 C CB -1.679 26.041 27.740 -0.034 0.000 2.619 99 C HN 0.790 nan 8.230 nan 0.000 0.606 100 H N 0.527 119.527 119.070 -0.116 0.000 3.179 100 H HA -0.265 4.291 4.556 -0.000 0.000 0.250 100 H C 1.477 176.746 175.328 -0.099 0.000 1.142 100 H CA 1.422 57.358 56.048 -0.188 0.000 1.165 100 H CB -1.554 28.063 29.762 -0.242 0.000 1.253 100 H HN 1.016 nan 8.280 nan 0.000 0.325 101 A N 0.468 123.329 122.820 0.068 0.000 1.878 101 A HA 0.549 4.869 4.320 0.000 0.000 0.213 101 A C 1.288 178.915 177.584 0.073 0.000 1.192 101 A CA 1.285 53.364 52.037 0.070 0.000 0.619 101 A CB 0.443 19.490 19.000 0.077 0.000 0.837 101 A HN 0.819 nan 8.150 nan 0.000 0.446 102 A N -1.645 121.236 122.820 0.102 0.000 2.532 102 A HA 0.622 4.943 4.320 0.000 0.000 0.296 102 A C -0.231 177.330 177.584 -0.038 0.000 1.058 102 A CA -0.044 52.045 52.037 0.088 0.000 0.729 102 A CB 0.078 19.192 19.000 0.191 0.000 1.285 102 A HN 1.525 nan 8.150 nan 0.000 0.396 103 A N 2.905 125.606 122.820 -0.198 0.000 2.462 103 A HA 0.650 4.970 4.320 0.000 0.000 0.243 103 A C 0.247 177.524 177.584 -0.511 0.000 1.076 103 A CA 0.572 52.252 52.037 -0.594 0.000 0.773 103 A CB -0.050 18.382 19.000 -0.946 0.000 1.010 103 A HN 1.946 nan 8.150 nan 0.000 0.493 104 H N -0.320 118.255 119.070 -0.825 0.000 3.017 104 H HA 0.764 5.320 4.556 0.000 0.000 0.346 104 H C -1.140 174.030 175.328 -0.263 0.000 1.286 104 H CA -0.114 55.713 56.048 -0.368 0.000 1.120 104 H CB 1.383 30.895 29.762 -0.416 0.000 1.860 104 H HN 0.998 nan 8.280 nan 0.000 0.542 105 S N 1.502 117.174 115.700 -0.048 0.000 2.596 105 S HA 0.666 5.136 4.470 0.000 0.000 0.270 105 S C -1.138 173.561 174.600 0.164 0.000 1.155 105 S CA -0.915 57.229 58.200 -0.093 0.000 0.827 105 S CB 1.745 64.950 63.200 0.008 0.000 1.130 105 S HN 0.575 nan 8.310 nan 0.000 0.467 106 I N 1.448 122.100 120.570 0.136 0.000 2.509 106 I HA 0.625 4.796 4.170 0.000 0.000 0.293 106 I C -0.393 175.771 176.117 0.077 0.000 1.020 106 I CA -0.450 60.932 61.300 0.137 0.000 1.088 106 I CB 2.231 40.326 38.000 0.158 0.000 1.267 106 I HN 0.725 nan 8.210 nan 0.000 0.430 107 S N 4.343 120.081 115.700 0.063 0.000 2.502 107 S HA 0.394 4.864 4.470 0.000 0.000 0.304 107 S C -0.735 173.888 174.600 0.037 0.000 1.097 107 S CA -0.670 57.553 58.200 0.038 0.000 1.045 107 S CB 1.122 64.335 63.200 0.022 0.000 1.019 107 S HN 0.582 nan 8.310 nan 0.000 0.481 108 N N 3.358 122.077 118.700 0.032 0.000 2.521 108 N HA 0.245 4.985 4.740 0.000 0.000 0.236 108 N C -0.681 174.842 175.510 0.021 0.000 1.067 108 N CA -0.279 52.788 53.050 0.029 0.000 0.939 108 N CB 0.597 39.102 38.487 0.031 0.000 1.201 108 N HN 0.558 nan 8.380 nan 0.000 0.511 109 D N 1.612 122.023 120.400 0.019 0.000 2.424 109 D HA 0.182 4.822 4.640 0.000 0.000 0.220 109 D C 0.919 177.226 176.300 0.012 0.000 1.150 109 D CA -0.069 53.939 54.000 0.012 0.000 0.831 109 D CB 0.441 41.245 40.800 0.008 0.000 0.981 109 D HN 0.586 nan 8.370 nan 0.000 0.500 110 G N 0.227 109.037 108.800 0.015 0.000 2.543 110 G HA2 0.299 4.259 3.960 0.000 0.000 0.267 110 G HA3 0.299 4.259 3.960 0.000 0.000 0.267 110 G C 0.970 175.878 174.900 0.014 0.000 1.406 110 G CA 0.054 45.162 45.100 0.014 0.000 1.048 110 G HN 0.105 nan 8.290 nan 0.000 0.548 111 T N -2.650 111.913 114.554 0.014 0.000 3.010 111 T HA 0.326 4.676 4.350 0.000 0.000 0.257 111 T C 0.232 174.942 174.700 0.016 0.000 1.020 111 T CA 0.015 62.123 62.100 0.014 0.000 0.938 111 T CB 0.448 69.323 68.868 0.011 0.000 1.049 111 T HN 0.282 nan 8.240 nan 0.000 0.522 112 E N 1.865 122.076 120.200 0.018 0.000 2.281 112 E HA 0.422 4.772 4.350 0.000 0.000 0.262 112 E C -0.557 176.058 176.600 0.024 0.000 0.933 112 E CA -0.609 55.803 56.400 0.020 0.000 0.809 112 E CB 1.536 31.247 29.700 0.019 0.000 1.242 112 E HN 0.117 nan 8.360 nan 0.000 0.418 113 T N 1.426 115.996 114.554 0.027 0.000 2.928 113 T HA 0.076 4.426 4.350 0.000 0.000 0.305 113 T C 0.219 174.938 174.700 0.032 0.000 1.035 113 T CA -0.160 61.959 62.100 0.032 0.000 1.145 113 T CB 0.048 68.937 68.868 0.035 0.000 0.963 113 T HN 0.152 nan 8.240 nan 0.000 0.545 114 L N 5.364 126.609 121.223 0.036 0.000 2.265 114 L HA 0.537 4.878 4.340 0.000 0.000 0.288 114 L C -0.872 176.025 176.870 0.046 0.000 1.058 114 L CA -0.233 54.629 54.840 0.037 0.000 0.809 114 L CB 0.690 42.772 42.059 0.038 0.000 1.179 114 L HN 0.430 nan 8.230 nan 0.000 0.429 115 V N 5.051 124.993 119.914 0.046 0.000 2.444 115 V HA 0.563 4.683 4.120 0.000 0.000 0.294 115 V C -0.378 175.757 176.094 0.070 0.000 1.022 115 V CA -0.437 61.899 62.300 0.060 0.000 0.850 115 V CB 1.252 33.110 31.823 0.059 0.000 0.992 115 V HN 0.932 nan 8.190 nan 0.000 0.426 116 C N 4.814 124.168 119.300 0.090 0.000 2.994 116 C HA 0.636 5.096 4.460 0.000 0.000 0.304 116 C C -0.260 174.819 174.990 0.149 0.000 1.273 116 C CA -1.004 58.083 59.018 0.115 0.000 1.537 116 C CB 1.966 29.769 27.740 0.105 0.000 2.001 116 C HN 0.761 nan 8.230 nan 0.000 0.471 117 L N 2.136 123.476 121.223 0.195 0.000 2.275 117 L HA 0.580 4.920 4.340 0.000 0.000 0.288 117 L C -0.627 176.363 176.870 0.200 0.000 1.046 117 L CA -0.226 54.732 54.840 0.197 0.000 0.805 117 L CB 1.149 43.334 42.059 0.211 0.000 1.193 117 L HN 0.433 nan 8.230 nan 0.000 0.426 118 V N 5.665 125.701 119.914 0.204 0.000 2.417 118 V HA 0.453 4.573 4.120 0.000 0.000 0.291 118 V C -0.019 176.210 176.094 0.225 0.000 1.024 118 V CA -0.357 62.069 62.300 0.210 0.000 0.861 118 V CB 1.888 33.835 31.823 0.207 0.000 0.985 118 V HN 0.500 nan 8.190 nan 0.000 0.436 119 I N 4.038 124.721 120.570 0.188 0.000 2.418 119 I HA 0.803 4.973 4.170 0.000 0.000 0.287 119 I C 0.460 176.663 176.117 0.142 0.000 1.008 119 I CA -0.094 61.301 61.300 0.157 0.000 1.104 119 I CB 2.033 40.122 38.000 0.148 0.000 1.264 119 I HN 0.747 nan 8.210 nan 0.000 0.438 120 G N 4.353 113.229 108.800 0.128 0.000 2.690 120 G HA2 0.494 4.454 3.960 0.000 0.000 0.293 120 G HA3 0.494 4.454 3.960 0.000 0.000 0.293 120 G C -1.531 173.406 174.900 0.060 0.000 1.399 120 G CA -0.574 44.575 45.100 0.081 0.000 0.890 120 G HN 0.462 nan 8.290 nan 0.000 0.485 121 Q N -0.121 119.691 119.800 0.020 0.000 2.354 121 Q HA 0.361 4.701 4.340 0.000 0.000 0.244 121 Q C -0.207 175.812 176.000 0.032 0.000 0.969 121 Q CA 0.083 55.904 55.803 0.030 0.000 0.885 121 Q CB 1.417 30.163 28.738 0.014 0.000 1.241 121 Q HN 0.316 nan 8.270 nan 0.000 0.461 122 R N 2.211 122.746 120.500 0.058 0.000 2.310 122 R HA 0.419 4.759 4.340 0.000 0.000 0.316 122 R C -0.959 175.367 176.300 0.044 0.000 1.004 122 R CA -0.272 55.864 56.100 0.060 0.000 0.900 122 R CB 0.595 30.949 30.300 0.090 0.000 1.152 122 R HN 0.438 nan 8.270 nan 0.000 0.513 123 L N 1.640 122.870 121.223 0.013 0.000 2.330 123 L HA 0.325 4.665 4.340 0.000 0.000 0.271 123 L C 0.731 177.580 176.870 -0.035 0.000 1.013 123 L CA -0.818 54.016 54.840 -0.011 0.000 0.816 123 L CB 1.836 43.887 42.059 -0.014 0.000 1.287 123 L HN 0.423 nan 8.230 nan 0.000 0.435 124 D N 0.140 120.513 120.400 -0.046 0.000 2.218 124 D HA -0.078 4.562 4.640 0.000 0.000 0.204 124 D C 0.191 176.427 176.300 -0.107 0.000 0.976 124 D CA 1.423 55.388 54.000 -0.059 0.000 0.853 124 D CB 0.311 41.081 40.800 -0.048 0.000 0.939 124 D HN 0.468 nan 8.370 nan 0.000 0.481 125 Q N -0.061 119.657 119.800 -0.137 0.000 2.356 125 Q HA 0.499 4.839 4.340 0.000 0.000 0.270 125 Q C -1.244 174.645 176.000 -0.186 0.000 1.058 125 Q CA -0.676 55.013 55.803 -0.190 0.000 0.802 125 Q CB 2.712 31.300 28.738 -0.249 0.000 1.303 125 Q HN -0.140 nan 8.270 nan 0.000 0.444 126 D N 0.402 120.717 120.400 -0.141 0.000 2.639 126 D HA 0.541 5.181 4.640 0.000 0.000 0.271 126 D C -1.792 174.490 176.300 -0.029 0.000 1.254 126 D CA -0.435 53.568 54.000 0.006 0.000 0.810 126 D CB 2.345 43.170 40.800 0.041 0.000 1.351 126 D HN 0.222 nan 8.370 nan 0.000 0.427 127 V N 1.061 120.975 119.914 -0.001 0.000 2.638 127 V HA 0.641 4.761 4.120 0.000 0.000 0.306 127 V C -0.562 175.282 176.094 -0.416 0.000 1.052 127 V CA -0.723 61.386 62.300 -0.317 0.000 0.885 127 V CB 1.802 33.319 31.823 -0.510 0.000 0.999 127 V HN 0.451 nan 8.190 nan 0.000 0.424 128 V N 2.995 122.624 119.914 -0.476 0.000 2.588 128 V HA 0.536 4.656 4.120 0.000 0.000 0.304 128 V C -0.988 174.738 176.094 -0.613 0.000 1.042 128 V CA -0.683 61.295 62.300 -0.538 0.000 0.877 128 V CB 2.165 33.611 31.823 -0.627 0.000 0.996 128 V HN 0.809 nan 8.190 nan 0.000 0.425 129 D N 2.646 122.733 120.400 -0.521 0.000 2.168 129 D HA 0.437 5.077 4.640 0.000 0.000 0.246 129 D C -1.023 174.941 176.300 -0.559 0.000 1.050 129 D CA -0.019 53.742 54.000 -0.398 0.000 0.857 129 D CB 1.698 42.408 40.800 -0.150 0.000 1.169 129 D HN 0.494 nan 8.370 nan 0.000 0.453 130 Y N 1.786 122.043 120.300 -0.073 0.000 2.944 130 Y HA 0.246 4.796 4.550 0.000 0.000 0.335 130 Y C -1.544 174.364 175.900 0.012 0.000 1.075 130 Y CA -2.050 56.022 58.100 -0.047 0.000 1.240 130 Y CB 1.267 39.691 38.460 -0.059 0.000 1.167 130 Y HN 0.252 nan 8.280 nan 0.000 0.555 131 P HA -0.138 nan 4.420 nan 0.000 0.218 131 P C 0.967 178.387 177.300 0.199 0.000 1.148 131 P CA 1.444 64.647 63.100 0.171 0.000 0.822 131 P CB 0.492 32.313 31.700 0.202 0.000 0.784 132 N N -1.025 117.802 118.700 0.213 0.000 2.457 132 N HA -0.071 4.669 4.740 0.000 0.000 0.180 132 N C 1.376 176.935 175.510 0.082 0.000 1.050 132 N CA 0.833 53.947 53.050 0.107 0.000 0.906 132 N CB -0.309 38.202 38.487 0.039 0.000 0.968 132 N HN 0.227 nan 8.380 nan 0.000 0.445 133 Q N -0.524 119.342 119.800 0.109 0.000 2.282 133 Q HA 0.058 4.398 4.340 0.000 0.000 0.206 133 Q C -0.285 175.822 176.000 0.178 0.000 0.878 133 Q CA -0.123 55.729 55.803 0.083 0.000 0.944 133 Q CB -0.222 28.517 28.738 0.001 0.000 1.100 133 Q HN 0.471 nan 8.270 nan 0.000 0.509 134 H N 0.100 119.207 119.070 0.062 0.000 2.770 134 H HA -0.158 4.398 4.556 0.000 0.000 0.309 134 H C -0.944 174.426 175.328 0.071 0.000 1.206 134 H CA 0.837 56.920 56.048 0.059 0.000 1.147 134 H CB -0.665 29.122 29.762 0.042 0.000 1.422 134 H HN 0.158 nan 8.280 nan 0.000 0.420 135 K N 0.752 121.193 120.400 0.068 0.000 2.426 135 K HA 0.522 4.842 4.320 0.000 0.000 0.251 135 K C -0.203 176.427 176.600 0.050 0.000 0.941 135 K CA -0.826 55.502 56.287 0.068 0.000 0.808 135 K CB 2.638 35.225 32.500 0.146 0.000 1.265 135 K HN 0.187 nan 8.250 nan 0.000 0.432 136 R N 2.459 122.943 120.500 -0.026 0.000 2.534 136 R HA 0.401 4.741 4.340 0.000 0.000 0.301 136 R C -1.609 174.578 176.300 -0.188 0.000 0.961 136 R CA -0.800 55.180 56.100 -0.199 0.000 0.871 136 R CB 0.931 31.018 30.300 -0.354 0.000 1.170 136 R HN 0.467 nan 8.270 nan 0.000 0.446 137 L N 4.869 125.965 121.223 -0.212 0.000 2.296 137 L HA 0.437 4.777 4.340 0.000 0.000 0.286 137 L C -1.765 174.912 176.870 -0.322 0.000 1.023 137 L CA -0.316 54.472 54.840 -0.087 0.000 0.812 137 L CB 1.019 43.169 42.059 0.150 0.000 1.223 137 L HN 0.586 nan 8.230 nan 0.000 0.421 138 Y N 4.830 125.101 120.300 -0.048 0.000 2.342 138 Y HA 0.558 5.108 4.550 0.000 0.000 0.338 138 Y C 0.122 175.930 175.900 -0.154 0.000 0.965 138 Y CA -0.431 57.608 58.100 -0.102 0.000 1.159 138 Y CB 1.158 39.580 38.460 -0.064 0.000 1.157 138 Y HN 0.519 nan 8.280 nan 0.000 0.486 139 R N 3.375 123.789 120.500 -0.143 0.000 2.393 139 R HA 0.444 4.784 4.340 0.000 0.000 0.315 139 R C -1.434 174.718 176.300 -0.248 0.000 0.952 139 R CA -0.488 55.385 56.100 -0.379 0.000 0.842 139 R CB 0.517 30.363 30.300 -0.756 0.000 1.163 139 R HN 0.682 nan 8.270 nan 0.000 0.450 140 N N 4.159 122.746 118.700 -0.188 0.000 2.648 140 N HA 0.117 4.857 4.740 0.000 0.000 0.261 140 N C -1.246 174.221 175.510 -0.072 0.000 1.138 140 N CA -0.432 52.553 53.050 -0.109 0.000 0.804 140 N CB 1.253 39.702 38.487 -0.063 0.000 1.237 140 N HN 0.721 nan 8.380 nan 0.000 0.532 141 N N 1.508 120.162 118.700 -0.075 0.000 2.689 141 N HA -0.253 4.487 4.740 0.000 0.000 0.263 141 N C 0.965 176.498 175.510 0.039 0.000 0.987 141 N CA 1.273 54.311 53.050 -0.019 0.000 0.782 141 N CB -0.488 37.993 38.487 -0.010 0.000 0.903 141 N HN 0.970 nan 8.380 nan 0.000 0.547 142 G N -0.003 108.850 108.800 0.088 0.000 2.241 142 G HA2 -0.337 3.624 3.960 0.000 0.000 0.244 142 G HA3 -0.337 3.624 3.960 0.000 0.000 0.244 142 G C -0.118 174.957 174.900 0.290 0.000 0.998 142 G CA 0.567 45.809 45.100 0.236 0.000 0.621 142 G HN 0.629 nan 8.290 nan 0.000 0.519 143 E N 0.424 120.728 120.200 0.174 0.000 2.081 143 E HA 0.505 4.855 4.350 0.000 0.000 0.281 143 E C -0.641 176.090 176.600 0.219 0.000 0.986 143 E CA -1.069 55.441 56.400 0.184 0.000 0.796 143 E CB 0.252 30.002 29.700 0.082 0.000 1.085 143 E HN 0.275 nan 8.360 nan 0.000 0.398 144 W N 3.672 124.972 121.300 0.000 0.000 2.349 144 W HA 0.391 5.051 4.660 0.000 0.000 0.309 144 W C -0.396 176.143 176.519 0.033 0.000 1.083 144 W CA -0.637 56.715 57.345 0.012 0.000 1.224 144 W CB 0.877 30.317 29.460 -0.033 0.000 1.256 144 W HN 0.448 nan 8.180 nan 0.000 0.461 145 N N 3.346 122.204 118.700 0.263 0.000 2.491 145 N HA 0.423 5.163 4.740 0.000 0.000 0.274 145 N C -1.710 173.964 175.510 0.273 0.000 1.023 145 N CA -0.804 52.383 53.050 0.229 0.000 0.902 145 N CB 1.656 40.252 38.487 0.183 0.000 1.267 145 N HN 0.161 nan 8.380 nan 0.000 0.503 146 L N 3.674 125.035 121.223 0.230 0.000 2.296 146 L HA 0.579 4.919 4.340 0.000 0.000 0.286 146 L C -1.125 175.858 176.870 0.188 0.000 1.023 146 L CA -0.596 54.378 54.840 0.223 0.000 0.812 146 L CB 1.461 43.666 42.059 0.243 0.000 1.223 146 L HN 0.201 nan 8.230 nan 0.000 0.421 147 V N 4.216 124.236 119.914 0.176 0.000 2.638 147 V HA 0.339 4.459 4.120 0.000 0.000 0.306 147 V C -0.261 175.886 176.094 0.088 0.000 1.052 147 V CA -0.942 61.450 62.300 0.152 0.000 0.885 147 V CB 1.808 33.773 31.823 0.237 0.000 0.999 147 V HN 0.813 nan 8.190 nan 0.000 0.424 151 D N 0.498 120.927 120.400 0.049 0.000 2.325 151 D HA 0.274 4.915 4.640 0.000 0.000 0.225 151 D C 0.060 176.391 176.300 0.053 0.000 1.096 151 D CA 0.497 54.529 54.000 0.053 0.000 0.844 151 D CB 0.335 41.170 40.800 0.059 0.000 0.925 151 D HN 0.545 nan 8.370 nan 0.000 0.513 152 I N 1.065 121.666 120.570 0.052 0.000 2.330 152 I HA 0.252 4.422 4.170 0.000 0.000 0.289 152 I C 0.182 176.332 176.117 0.054 0.000 1.001 152 I CA -0.735 60.606 61.300 0.068 0.000 1.193 152 I CB 1.192 39.250 38.000 0.097 0.000 1.345 152 I HN -0.506 nan 8.210 nan 0.000 0.461 153 R N 4.914 125.441 120.500 0.045 0.000 2.202 153 R HA 0.389 4.729 4.340 0.000 0.000 0.334 153 R C -0.840 175.486 176.300 0.043 0.000 1.036 153 R CA -0.352 55.771 56.100 0.039 0.000 0.878 153 R CB 1.087 31.404 30.300 0.028 0.000 1.067 153 R HN 0.377 nan 8.270 nan 0.000 0.457 154 V N 6.446 126.387 119.914 0.046 0.000 2.353 154 V HA 0.075 4.195 4.120 0.000 0.000 0.264 154 V C 1.172 177.289 176.094 0.038 0.000 1.049 154 V CA -0.031 62.300 62.300 0.050 0.000 0.896 154 V CB 0.655 32.511 31.823 0.055 0.000 1.025 154 V HN 0.799 nan 8.190 nan 0.000 0.475 155 L N 3.756 124.999 121.223 0.034 0.000 2.249 155 L HA 0.262 4.602 4.340 0.000 0.000 0.207 155 L C 0.905 177.789 176.870 0.025 0.000 1.090 155 L CA 0.756 55.611 54.840 0.026 0.000 0.802 155 L CB 0.056 42.127 42.059 0.020 0.000 0.947 155 L HN 0.510 nan 8.230 nan 0.000 0.453 156 R N -0.665 119.853 120.500 0.030 0.000 2.707 156 R HA 0.481 4.821 4.340 0.000 0.000 0.272 156 R C -1.283 175.037 176.300 0.033 0.000 1.011 156 R CA -0.474 55.642 56.100 0.027 0.000 0.893 156 R CB 2.048 32.362 30.300 0.023 0.000 1.233 156 R HN -0.070 nan 8.270 nan 0.000 0.464 157 E N 1.695 121.909 120.200 0.023 0.000 2.340 157 E HA 0.427 4.777 4.350 0.000 0.000 0.273 157 E C -2.128 174.473 176.600 0.002 0.000 0.891 157 E CA -1.912 54.498 56.400 0.018 0.000 0.757 157 E CB 1.538 31.245 29.700 0.012 0.000 1.231 157 E HN 0.408 nan 8.360 nan 0.000 0.439 158 P HA 0.000 nan 4.420 nan 0.000 0.216 158 P CA 0.000 63.087 63.100 -0.021 0.000 0.800 158 P CB 0.000 31.676 31.700 -0.039 0.000 0.726