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 1gmv_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLYLTQRLEI PAAATASVTL PIDVRVKSRV KVTLNDGRDA GLLLPRGLLL DATA SEQUENCE RGGDVLSNEE GTEFVQVIAA DEEVSVVRCD DPFMLAKACY HLGNRHVPLQ DATA SEQUENCE IMPGELRYHA DHVLDDMLRQ FGLTVTFGQL PFEPEAGA 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.471 176.300 0.286 0.000 1.140 1 M CA 0.000 55.414 55.300 0.190 0.000 0.988 1 M CB 0.000 32.796 32.600 0.327 0.000 1.302 2 L N 3.279 124.586 121.223 0.140 0.000 2.416 2 L HA 0.409 4.746 4.340 -0.005 0.000 0.272 2 L C -1.549 175.391 176.870 0.117 0.000 1.161 2 L CA 0.211 55.127 54.840 0.127 0.000 0.845 2 L CB 0.484 42.556 42.059 0.022 0.000 1.119 2 L HN 0.589 nan 8.230 nan 0.000 0.464 3 Y N 4.583 124.870 120.300 -0.023 0.000 2.346 3 Y HA 0.372 4.919 4.550 -0.005 0.000 0.332 3 Y C -0.176 175.708 175.900 -0.027 0.000 0.985 3 Y CA -0.611 57.477 58.100 -0.020 0.000 1.112 3 Y CB 1.665 40.116 38.460 -0.016 0.000 1.170 3 Y HN 0.401 nan 8.280 nan 0.000 0.447 4 L N 3.127 124.380 121.223 0.050 0.000 2.467 4 L HA 0.315 4.652 4.340 -0.005 0.000 0.270 4 L C 0.935 177.834 176.870 0.048 0.000 1.205 4 L CA 0.501 55.355 54.840 0.023 0.000 0.828 4 L CB 0.820 42.875 42.059 -0.007 0.000 1.101 4 L HN 0.938 nan 8.230 nan 0.000 0.479 5 T N -2.030 112.537 114.554 0.022 0.000 3.025 5 T HA 0.157 4.504 4.350 -0.005 0.000 0.142 5 T C 0.151 174.859 174.700 0.013 0.000 0.865 5 T CA -0.711 61.402 62.100 0.023 0.000 0.837 5 T CB 0.112 68.990 68.868 0.016 0.000 1.934 5 T HN 0.326 nan 8.240 nan 0.000 0.331 6 Q N 1.709 121.512 119.800 0.005 0.000 2.421 6 Q HA 0.347 4.684 4.340 -0.005 0.000 0.255 6 Q C -0.289 175.721 176.000 0.016 0.000 1.013 6 Q CA 0.054 55.863 55.803 0.010 0.000 0.895 6 Q CB 0.706 29.449 28.738 0.008 0.000 1.271 6 Q HN 0.458 nan 8.270 nan 0.000 0.460 7 R N 2.835 123.348 120.500 0.022 0.000 2.337 7 R HA 0.318 4.655 4.340 -0.005 0.000 0.319 7 R C -0.412 175.911 176.300 0.039 0.000 0.954 7 R CA -0.360 55.758 56.100 0.030 0.000 0.840 7 R CB 0.111 30.424 30.300 0.022 0.000 1.164 7 R HN 0.682 nan 8.270 nan 0.000 0.472 8 L N 1.708 122.967 121.223 0.060 0.000 2.439 8 L HA 0.448 4.785 4.340 -0.005 0.000 0.259 8 L C 1.113 178.012 176.870 0.049 0.000 1.129 8 L CA -0.408 54.472 54.840 0.067 0.000 0.803 8 L CB 0.984 43.112 42.059 0.115 0.000 1.161 8 L HN 0.641 nan 8.230 nan 0.000 0.462 9 E N 1.342 121.564 120.200 0.036 0.000 2.216 9 E HA 0.158 4.505 4.350 -0.005 0.000 0.192 9 E C 0.365 176.973 176.600 0.014 0.000 0.973 9 E CA -0.102 56.310 56.400 0.020 0.000 0.851 9 E CB 0.021 29.729 29.700 0.013 0.000 0.804 9 E HN 0.629 nan 8.360 nan 0.000 0.477 10 I N 4.735 125.315 120.570 0.015 0.000 2.494 10 I HA 0.083 4.250 4.170 -0.005 0.000 0.289 10 I C -1.966 174.136 176.117 -0.025 0.000 1.106 10 I CA -1.922 59.372 61.300 -0.010 0.000 1.369 10 I CB 0.341 38.330 38.000 -0.018 0.000 1.410 10 I HN -0.042 nan 8.210 nan 0.000 0.523 11 P HA 0.134 nan 4.420 nan 0.000 0.263 11 P C 0.002 177.234 177.300 -0.113 0.000 1.601 11 P CA 0.010 63.082 63.100 -0.046 0.000 1.161 11 P CB 0.619 32.299 31.700 -0.033 0.000 1.730 12 A N 4.439 127.142 122.820 -0.196 0.000 2.790 12 A HA 0.565 4.882 4.320 -0.005 0.000 0.225 12 A C 0.603 178.015 177.584 -0.288 0.000 1.904 12 A CA -0.078 51.699 52.037 -0.433 0.000 0.878 12 A CB -0.745 17.535 19.000 -1.199 0.000 1.774 12 A HN 0.480 nan 8.150 nan 0.000 0.714 13 A N -1.114 121.487 122.820 -0.365 0.000 2.522 13 A HA 0.457 4.774 4.320 -0.005 0.000 0.256 13 A C 0.737 178.335 177.584 0.022 0.000 1.086 13 A CA 0.420 52.398 52.037 -0.099 0.000 0.763 13 A CB -0.624 18.373 19.000 -0.005 0.000 1.024 13 A HN 1.793 nan 8.150 nan 0.000 0.502 14 A N 2.994 125.819 122.820 0.009 0.000 2.503 14 A HA 0.302 4.619 4.320 -0.005 0.000 0.263 14 A C 1.727 179.333 177.584 0.038 0.000 1.360 14 A CA 0.680 52.735 52.037 0.029 0.000 0.969 14 A CB -1.029 17.977 19.000 0.009 0.000 1.000 14 A HN 1.206 nan 8.150 nan 0.000 0.530 15 T N -2.768 111.820 114.554 0.056 0.000 2.915 15 T HA 0.296 4.643 4.350 -0.005 0.000 0.269 15 T C 0.946 175.674 174.700 0.047 0.000 1.071 15 T CA 1.008 63.139 62.100 0.051 0.000 1.132 15 T CB -0.221 68.687 68.868 0.066 0.000 0.878 15 T HN 0.646 nan 8.240 nan 0.000 0.479 16 A N 0.209 123.064 122.820 0.059 0.000 2.288 16 A HA 0.815 5.132 4.320 -0.005 0.000 0.328 16 A C -0.017 177.587 177.584 0.034 0.000 1.123 16 A CA -0.560 51.502 52.037 0.041 0.000 0.861 16 A CB 1.580 20.605 19.000 0.042 0.000 1.272 16 A HN 0.517 nan 8.150 nan 0.000 0.490 17 S N -1.603 114.108 115.700 0.020 0.000 2.565 17 S HA 0.548 5.015 4.470 -0.005 0.000 0.274 17 S C -2.012 172.592 174.600 0.006 0.000 1.144 17 S CA 0.114 58.323 58.200 0.015 0.000 0.849 17 S CB 1.247 64.455 63.200 0.015 0.000 1.103 17 S HN 2.191 nan 8.310 nan 0.000 0.455 18 V N 2.494 122.411 119.914 0.006 0.000 2.969 18 V HA 0.826 4.943 4.120 -0.005 0.000 0.304 18 V C -1.426 174.671 176.094 0.005 0.000 1.192 18 V CA -0.066 62.234 62.300 0.000 0.000 0.962 18 V CB 2.247 34.066 31.823 -0.006 0.000 1.045 18 V HN 0.992 nan 8.190 nan 0.000 0.428 19 T N 7.809 122.366 114.554 0.006 0.000 2.864 19 T HA 0.698 5.045 4.350 -0.005 0.000 0.299 19 T C -0.744 173.965 174.700 0.015 0.000 1.011 19 T CA -0.230 61.877 62.100 0.012 0.000 0.975 19 T CB 0.752 69.627 68.868 0.013 0.000 0.962 19 T HN 0.598 nan 8.240 nan 0.000 0.448 20 L N 4.519 125.754 121.223 0.020 0.000 2.327 20 L HA 0.679 5.017 4.340 -0.005 0.000 0.258 20 L C -2.230 174.665 176.870 0.043 0.000 1.024 20 L CA -2.742 52.114 54.840 0.027 0.000 0.825 20 L CB 2.420 44.492 42.059 0.021 0.000 1.386 20 L HN 0.321 nan 8.230 nan 0.000 0.417 21 P HA 0.143 nan 4.420 nan 0.000 0.307 21 P C 0.564 177.923 177.300 0.098 0.000 1.306 21 P CA -0.318 62.838 63.100 0.094 0.000 0.742 21 P CB 1.406 33.170 31.700 0.106 0.000 1.349 22 I N -0.246 120.416 120.570 0.153 0.000 2.584 22 I HA -0.106 4.061 4.170 -0.005 0.000 0.255 22 I C 1.935 178.122 176.117 0.117 0.000 1.145 22 I CA 1.254 62.627 61.300 0.122 0.000 1.462 22 I CB -1.188 36.910 38.000 0.163 0.000 1.102 22 I HN 0.277 nan 8.210 nan 0.000 0.433 23 D N 0.407 120.895 120.400 0.146 0.000 2.116 23 D HA -0.183 4.454 4.640 -0.005 0.000 0.193 23 D C 1.826 178.164 176.300 0.063 0.000 0.998 23 D CA 2.112 56.173 54.000 0.102 0.000 0.836 23 D CB 0.111 40.959 40.800 0.081 0.000 0.951 23 D HN 0.285 nan 8.370 nan 0.000 0.449 24 V N 0.505 120.451 119.914 0.054 0.000 3.235 24 V HA 0.053 4.170 4.120 -0.005 0.000 0.259 24 V C 2.073 178.185 176.094 0.030 0.000 1.133 24 V CA 0.459 62.780 62.300 0.036 0.000 1.128 24 V CB -0.428 31.412 31.823 0.029 0.000 0.757 24 V HN 0.096 nan 8.190 nan 0.000 0.469 25 R N 0.845 121.365 120.500 0.033 0.000 2.391 25 R HA 0.077 4.414 4.340 -0.005 0.000 0.225 25 R C 0.748 177.058 176.300 0.016 0.000 1.079 25 R CA 0.591 56.703 56.100 0.021 0.000 1.147 25 R CB 0.080 30.390 30.300 0.017 0.000 1.103 25 R HN 0.584 nan 8.270 nan 0.000 0.499 26 V N -4.060 115.867 119.914 0.021 0.000 3.157 26 V HA 0.269 4.386 4.120 -0.005 0.000 0.361 26 V C 0.643 176.748 176.094 0.018 0.000 1.421 26 V CA -0.494 61.816 62.300 0.017 0.000 1.213 26 V CB 0.718 32.552 31.823 0.019 0.000 1.164 26 V HN -0.048 nan 8.190 nan 0.000 0.559 27 K N 1.574 121.986 120.400 0.019 0.000 2.352 27 K HA 0.228 4.545 4.320 -0.005 0.000 0.194 27 K C 1.730 178.341 176.600 0.019 0.000 1.038 27 K CA 1.214 57.512 56.287 0.019 0.000 1.023 27 K CB 0.558 33.070 32.500 0.020 0.000 0.840 27 K HN 1.003 nan 8.250 nan 0.000 0.519 28 S N 0.712 116.422 115.700 0.017 0.000 2.378 28 S HA -0.305 4.162 4.470 -0.005 0.000 0.240 28 S C 0.187 174.801 174.600 0.023 0.000 1.229 28 S CA 1.671 59.882 58.200 0.018 0.000 1.607 28 S CB -1.522 61.688 63.200 0.016 0.000 2.074 28 S HN 0.607 nan 8.310 nan 0.000 0.620 29 R N -0.774 119.741 120.500 0.026 0.000 2.542 29 R HA 0.872 5.209 4.340 -0.005 0.000 0.284 29 R C -1.022 175.299 176.300 0.035 0.000 1.167 29 R CA -0.380 55.742 56.100 0.037 0.000 1.000 29 R CB 1.448 31.774 30.300 0.043 0.000 1.229 29 R HN 0.833 nan 8.270 nan 0.000 0.416 30 V N 1.181 121.113 119.914 0.029 0.000 3.304 30 V HA 0.637 4.754 4.120 -0.005 0.000 0.287 30 V C -1.809 174.279 176.094 -0.010 0.000 1.640 30 V CA -0.750 61.561 62.300 0.019 0.000 1.051 30 V CB 2.564 34.394 31.823 0.012 0.000 1.175 30 V HN 0.803 nan 8.190 nan 0.000 0.475 31 K N 1.317 121.703 120.400 -0.023 0.000 2.543 31 K HA 0.764 5.081 4.320 -0.005 0.000 0.255 31 K C -1.888 174.682 176.600 -0.050 0.000 0.934 31 K CA -0.090 56.155 56.287 -0.070 0.000 0.810 31 K CB 1.898 34.333 32.500 -0.108 0.000 1.315 31 K HN 1.641 nan 8.250 nan 0.000 0.433 32 V N -1.466 118.410 119.914 -0.062 0.000 3.264 32 V HA 0.449 4.567 4.120 -0.005 0.000 0.294 32 V C -0.126 175.938 176.094 -0.049 0.000 1.429 32 V CA -1.077 61.198 62.300 -0.041 0.000 1.053 32 V CB 1.161 32.970 31.823 -0.022 0.000 1.128 32 V HN 0.721 nan 8.190 nan 0.000 0.452 33 T N 3.200 117.733 114.554 -0.035 0.000 2.908 33 T HA 0.404 4.752 4.350 -0.005 0.000 0.325 33 T C 0.182 174.863 174.700 -0.031 0.000 1.092 33 T CA 0.444 62.524 62.100 -0.034 0.000 1.125 33 T CB -0.031 68.825 68.868 -0.020 0.000 1.016 33 T HN 0.585 nan 8.240 nan 0.000 0.550 34 L N 1.649 122.854 121.223 -0.031 0.000 2.464 34 L HA 0.466 4.803 4.340 -0.005 0.000 0.264 34 L C 1.558 178.420 176.870 -0.012 0.000 1.062 34 L CA -0.977 53.849 54.840 -0.023 0.000 0.935 34 L CB 0.648 42.688 42.059 -0.031 0.000 1.603 34 L HN 0.629 nan 8.230 nan 0.000 0.528 35 N N -0.082 118.614 118.700 -0.007 0.000 2.387 35 N HA -0.111 4.626 4.740 -0.005 0.000 0.176 35 N C 0.739 176.250 175.510 0.001 0.000 1.022 35 N CA 0.644 53.693 53.050 -0.001 0.000 0.883 35 N CB 0.266 38.755 38.487 0.003 0.000 1.019 35 N HN 0.667 nan 8.380 nan 0.000 0.435 36 D N 0.275 120.676 120.400 0.001 0.000 2.378 36 D HA -0.035 4.602 4.640 -0.005 0.000 0.222 36 D C 1.396 177.695 176.300 -0.000 0.000 0.980 36 D CA 1.110 55.112 54.000 0.004 0.000 0.907 36 D CB 0.109 40.913 40.800 0.007 0.000 0.899 36 D HN 0.382 nan 8.370 nan 0.000 0.527 37 G N 1.223 110.020 108.800 -0.005 0.000 2.956 37 G HA2 -0.299 3.658 3.960 -0.005 0.000 0.210 37 G HA3 -0.299 3.658 3.960 -0.005 0.000 0.210 37 G C 0.318 175.210 174.900 -0.014 0.000 1.316 37 G CA -0.196 44.899 45.100 -0.007 0.000 0.819 37 G HN 0.389 nan 8.290 nan 0.000 0.544 38 R N 2.493 122.984 120.500 -0.015 0.000 2.483 38 R HA 0.355 4.692 4.340 -0.005 0.000 0.329 38 R C -0.395 175.880 176.300 -0.043 0.000 0.961 38 R CA 0.203 56.289 56.100 -0.023 0.000 1.041 38 R CB 0.063 30.352 30.300 -0.019 0.000 0.930 38 R HN 0.457 nan 8.270 nan 0.000 0.413 39 D N 1.280 121.649 120.400 -0.052 0.000 2.362 39 D HA 0.362 5.000 4.640 -0.005 0.000 0.238 39 D C -0.169 176.045 176.300 -0.144 0.000 1.212 39 D CA 0.735 54.685 54.000 -0.084 0.000 0.902 39 D CB 0.773 41.529 40.800 -0.074 0.000 1.180 39 D HN 0.622 nan 8.370 nan 0.000 0.445 40 A N -0.282 122.406 122.820 -0.220 0.000 2.599 40 A HA 0.675 4.992 4.320 -0.005 0.000 0.294 40 A C -0.036 177.250 177.584 -0.497 0.000 1.055 40 A CA -0.373 51.431 52.037 -0.387 0.000 0.683 40 A CB 1.008 19.870 19.000 -0.230 0.000 1.278 40 A HN 0.529 nan 8.150 nan 0.000 0.412 41 G N -0.664 107.581 108.800 -0.925 0.000 2.574 41 G HA2 0.665 4.622 3.960 -0.005 0.000 0.248 41 G HA3 0.665 4.622 3.960 -0.005 0.000 0.248 41 G C -0.654 174.162 174.900 -0.141 0.000 1.422 41 G CA -0.714 44.062 45.100 -0.539 0.000 1.051 41 G HN 0.907 nan 8.290 nan 0.000 0.560 42 L N -0.870 120.383 121.223 0.050 0.000 2.472 42 L HA 0.476 4.814 4.340 -0.005 0.000 0.260 42 L C -1.542 175.384 176.870 0.093 0.000 0.963 42 L CA -0.721 54.153 54.840 0.057 0.000 0.829 42 L CB 2.636 44.708 42.059 0.021 0.000 1.348 42 L HN 0.376 nan 8.230 nan 0.000 0.408 43 L N 4.474 125.738 121.223 0.068 0.000 2.489 43 L HA 0.525 4.862 4.340 -0.005 0.000 0.257 43 L C -1.716 175.173 176.870 0.032 0.000 1.215 43 L CA 0.063 54.935 54.840 0.054 0.000 0.915 43 L CB 0.847 42.941 42.059 0.058 0.000 1.146 43 L HN 0.304 nan 8.230 nan 0.000 0.494 44 L N 3.756 124.996 121.223 0.027 0.000 2.362 44 L HA 0.679 5.016 4.340 -0.005 0.000 0.271 44 L C -2.040 174.839 176.870 0.016 0.000 1.002 44 L CA -1.563 53.288 54.840 0.019 0.000 0.818 44 L CB 1.901 43.970 42.059 0.017 0.000 1.298 44 L HN 0.264 nan 8.230 nan 0.000 0.420 45 P HA 0.075 nan 4.420 nan 0.000 0.273 45 P C -0.360 176.945 177.300 0.009 0.000 1.252 45 P CA -0.322 62.784 63.100 0.009 0.000 0.809 45 P CB 0.408 32.113 31.700 0.007 0.000 1.017 46 R N 0.040 120.545 120.500 0.007 0.000 2.615 46 R HA 0.373 4.710 4.340 -0.005 0.000 0.270 46 R C 0.950 177.253 176.300 0.005 0.000 1.081 46 R CA -0.002 56.102 56.100 0.007 0.000 1.154 46 R CB -1.060 29.243 30.300 0.006 0.000 1.063 46 R HN 0.827 nan 8.270 nan 0.000 0.519 47 G N 1.378 110.180 108.800 0.004 0.000 2.371 47 G HA2 -0.258 3.699 3.960 -0.005 0.000 0.299 47 G HA3 -0.258 3.699 3.960 -0.005 0.000 0.299 47 G C -0.276 174.623 174.900 -0.001 0.000 1.014 47 G CA 0.222 45.323 45.100 0.001 0.000 1.097 47 G HN 0.371 nan 8.290 nan 0.000 0.512 48 L N -0.661 120.563 121.223 0.001 0.000 2.331 48 L HA 0.713 5.050 4.340 -0.005 0.000 0.275 48 L C 0.173 177.040 176.870 -0.004 0.000 1.022 48 L CA -1.357 53.483 54.840 -0.001 0.000 0.812 48 L CB 1.784 43.845 42.059 0.003 0.000 1.257 48 L HN 0.178 nan 8.230 nan 0.000 0.435 49 L N 3.827 125.045 121.223 -0.009 0.000 2.294 49 L HA 0.449 4.786 4.340 -0.005 0.000 0.283 49 L C -0.843 176.019 176.870 -0.013 0.000 1.015 49 L CA -0.016 54.814 54.840 -0.016 0.000 0.831 49 L CB 1.004 43.048 42.059 -0.025 0.000 1.217 49 L HN 0.391 nan 8.230 nan 0.000 0.420 50 L N 6.083 127.300 121.223 -0.011 0.000 2.261 50 L HA 0.519 4.856 4.340 -0.005 0.000 0.289 50 L C 0.075 176.937 176.870 -0.014 0.000 1.059 50 L CA -0.513 54.324 54.840 -0.006 0.000 0.816 50 L CB 0.389 42.449 42.059 0.001 0.000 1.191 50 L HN 0.518 nan 8.230 nan 0.000 0.431 51 R N 1.882 122.374 120.500 -0.014 0.000 2.598 51 R HA 0.400 4.737 4.340 -0.005 0.000 0.279 51 R C 0.172 176.465 176.300 -0.012 0.000 0.984 51 R CA -0.890 55.197 56.100 -0.021 0.000 0.999 51 R CB 1.598 31.883 30.300 -0.025 0.000 1.114 51 R HN 0.672 nan 8.270 nan 0.000 0.493 52 G N -0.128 108.663 108.800 -0.014 0.000 2.255 52 G HA2 0.326 4.283 3.960 -0.005 0.000 0.267 52 G HA3 0.326 4.283 3.960 -0.005 0.000 0.267 52 G C 0.835 175.732 174.900 -0.005 0.000 1.177 52 G CA 0.748 45.844 45.100 -0.006 0.000 1.027 52 G HN 0.715 nan 8.290 nan 0.000 0.437 53 G N 2.533 111.334 108.800 0.001 0.000 2.316 53 G HA2 -0.223 3.734 3.960 -0.005 0.000 0.203 53 G HA3 -0.223 3.734 3.960 -0.005 0.000 0.203 53 G C 0.110 175.014 174.900 0.007 0.000 0.999 53 G CA -0.065 45.036 45.100 0.002 0.000 0.649 53 G HN 0.721 nan 8.290 nan 0.000 0.489 54 D N 1.707 122.112 120.400 0.007 0.000 2.363 54 D HA 0.438 5.075 4.640 -0.005 0.000 0.263 54 D C 0.853 177.169 176.300 0.027 0.000 1.258 54 D CA 0.186 54.194 54.000 0.014 0.000 0.907 54 D CB 1.452 42.257 40.800 0.009 0.000 1.107 54 D HN 0.287 nan 8.370 nan 0.000 0.495 55 V N 3.703 123.640 119.914 0.040 0.000 2.834 55 V HA 0.342 4.459 4.120 -0.005 0.000 0.301 55 V C 0.633 176.772 176.094 0.075 0.000 1.066 55 V CA -0.534 61.808 62.300 0.069 0.000 1.052 55 V CB 0.863 32.743 31.823 0.095 0.000 1.021 55 V HN 0.343 nan 8.190 nan 0.000 0.480 56 L N 2.386 123.658 121.223 0.082 0.000 2.309 56 L HA 0.849 5.186 4.340 -0.005 0.000 0.261 56 L C -0.198 176.696 176.870 0.040 0.000 1.021 56 L CA -0.380 54.491 54.840 0.052 0.000 0.823 56 L CB 2.116 44.190 42.059 0.025 0.000 1.366 56 L HN 0.696 nan 8.230 nan 0.000 0.423 57 S N -0.081 115.610 115.700 -0.014 0.000 2.588 57 S HA 0.477 4.944 4.470 -0.005 0.000 0.269 57 S C -1.559 172.982 174.600 -0.098 0.000 1.157 57 S CA -0.836 57.293 58.200 -0.120 0.000 0.824 57 S CB 1.735 64.846 63.200 -0.149 0.000 1.126 57 S HN 0.830 nan 8.310 nan 0.000 0.464 58 N N 1.481 120.095 118.700 -0.144 0.000 2.643 58 N HA 0.369 5.107 4.740 -0.005 0.000 0.305 58 N C 0.349 175.812 175.510 -0.077 0.000 1.283 58 N CA -0.465 52.535 53.050 -0.083 0.000 0.946 58 N CB -0.006 38.437 38.487 -0.073 0.000 1.149 58 N HN 0.587 nan 8.380 nan 0.000 0.600 59 E N 0.120 120.292 120.200 -0.048 0.000 2.152 59 E HA -0.111 4.236 4.350 -0.005 0.000 0.192 59 E C 1.047 177.619 176.600 -0.046 0.000 0.983 59 E CA 1.235 57.613 56.400 -0.038 0.000 0.818 59 E CB -0.021 29.665 29.700 -0.024 0.000 0.758 59 E HN 0.589 nan 8.360 nan 0.000 0.467 60 E N -0.770 119.393 120.200 -0.062 0.000 2.230 60 E HA 0.079 4.426 4.350 -0.005 0.000 0.192 60 E C 1.361 177.905 176.600 -0.094 0.000 0.987 60 E CA 0.748 57.111 56.400 -0.061 0.000 0.841 60 E CB 0.068 29.737 29.700 -0.052 0.000 0.783 60 E HN 0.312 nan 8.360 nan 0.000 0.481 61 G N 0.391 109.085 108.800 -0.177 0.000 2.184 61 G HA2 -0.381 3.576 3.960 -0.005 0.000 0.264 61 G HA3 -0.381 3.576 3.960 -0.005 0.000 0.264 61 G C 1.240 175.878 174.900 -0.438 0.000 0.975 61 G CA 0.929 45.833 45.100 -0.327 0.000 0.642 61 G HN 0.386 nan 8.290 nan 0.000 0.536 62 T N -0.455 113.952 114.554 -0.245 0.000 2.929 62 T HA 0.112 4.459 4.350 -0.005 0.000 0.271 62 T C 0.728 175.314 174.700 -0.191 0.000 1.085 62 T CA 2.079 64.092 62.100 -0.146 0.000 1.125 62 T CB -0.149 68.676 68.868 -0.071 0.000 0.874 62 T HN 0.482 nan 8.240 nan 0.000 0.494 63 E N -0.138 119.835 120.200 -0.377 0.000 2.317 63 E HA 0.399 4.746 4.350 -0.005 0.000 0.270 63 E C -1.563 174.714 176.600 -0.538 0.000 0.885 63 E CA -0.676 55.558 56.400 -0.277 0.000 0.760 63 E CB 1.743 31.371 29.700 -0.121 0.000 1.227 63 E HN 0.284 nan 8.360 nan 0.000 0.434 64 F N 0.741 120.693 119.950 0.004 0.000 2.660 64 F HA 0.208 4.732 4.527 -0.005 0.000 0.352 64 F C 0.352 176.152 175.800 0.000 0.000 1.257 64 F CA -0.708 57.293 58.000 0.002 0.000 1.200 64 F CB 1.115 40.117 39.000 0.002 0.000 1.473 64 F HN 0.116 nan 8.300 nan 0.000 0.561 65 V N 2.036 122.012 119.914 0.103 0.000 3.376 65 V HA 0.225 4.342 4.120 -0.005 0.000 0.303 65 V C -0.159 175.978 176.094 0.072 0.000 1.100 65 V CA 0.115 62.455 62.300 0.067 0.000 1.126 65 V CB 1.732 33.568 31.823 0.022 0.000 1.085 65 V HN 0.764 nan 8.190 nan 0.000 0.480 66 Q N 2.056 121.884 119.800 0.047 0.000 2.375 66 Q HA 0.570 4.907 4.340 -0.005 0.000 0.271 66 Q C -1.667 174.347 176.000 0.023 0.000 1.074 66 Q CA -0.766 55.060 55.803 0.038 0.000 0.808 66 Q CB 2.229 30.987 28.738 0.033 0.000 1.327 66 Q HN 0.628 nan 8.270 nan 0.000 0.441 67 V N 4.453 124.378 119.914 0.020 0.000 2.439 67 V HA 0.432 4.549 4.120 -0.005 0.000 0.282 67 V C -0.247 175.854 176.094 0.011 0.000 1.039 67 V CA -0.541 61.767 62.300 0.013 0.000 0.913 67 V CB 1.263 33.093 31.823 0.011 0.000 0.983 67 V HN 0.614 nan 8.190 nan 0.000 0.460 68 I N 3.474 124.051 120.570 0.011 0.000 2.447 68 I HA 0.475 4.643 4.170 -0.005 0.000 0.287 68 I C 0.455 176.581 176.117 0.015 0.000 1.023 68 I CA -0.791 60.516 61.300 0.011 0.000 1.083 68 I CB 1.588 39.595 38.000 0.011 0.000 1.245 68 I HN 0.698 nan 8.210 nan 0.000 0.434 69 A N 5.359 128.187 122.820 0.015 0.000 2.476 69 A HA 0.564 4.881 4.320 -0.005 0.000 0.275 69 A C 0.791 178.394 177.584 0.032 0.000 1.133 69 A CA -0.103 51.949 52.037 0.025 0.000 0.797 69 A CB -0.180 18.832 19.000 0.020 0.000 1.081 69 A HN 0.889 nan 8.150 nan 0.000 0.510 70 A N 3.503 126.347 122.820 0.040 0.000 2.406 70 A HA 0.416 4.733 4.320 -0.005 0.000 0.243 70 A C 0.218 177.829 177.584 0.044 0.000 1.082 70 A CA -0.438 51.621 52.037 0.038 0.000 0.786 70 A CB 0.091 19.115 19.000 0.040 0.000 1.029 70 A HN 0.803 nan 8.150 nan 0.000 0.495 71 D N 1.031 121.450 120.400 0.031 0.000 2.399 71 D HA 0.325 4.963 4.640 -0.005 0.000 0.241 71 D C 0.005 176.323 176.300 0.029 0.000 1.133 71 D CA 0.781 54.793 54.000 0.020 0.000 0.890 71 D CB 0.676 41.481 40.800 0.009 0.000 1.201 71 D HN 0.550 nan 8.370 nan 0.000 0.432 72 E N 0.457 120.660 120.200 0.005 0.000 2.367 72 E HA 0.189 4.536 4.350 -0.005 0.000 0.273 72 E C -0.816 175.733 176.600 -0.086 0.000 0.903 72 E CA -0.752 55.657 56.400 0.015 0.000 0.764 72 E CB 1.869 31.622 29.700 0.089 0.000 1.252 72 E HN 0.254 nan 8.360 nan 0.000 0.446 73 E N 1.753 121.935 120.200 -0.031 0.000 2.238 73 E HA 0.134 4.481 4.350 -0.005 0.000 0.264 73 E C -0.281 176.148 176.600 -0.286 0.000 1.136 73 E CA -0.104 56.223 56.400 -0.121 0.000 0.929 73 E CB 0.474 30.299 29.700 0.208 0.000 1.010 73 E HN 0.243 nan 8.360 nan 0.000 0.440 74 V N -0.076 119.472 119.914 -0.610 0.000 3.074 74 V HA 0.615 4.732 4.120 -0.005 0.000 0.314 74 V C -0.146 175.551 176.094 -0.662 0.000 1.117 74 V CA -0.969 60.966 62.300 -0.608 0.000 1.014 74 V CB 2.317 33.781 31.823 -0.599 0.000 1.057 74 V HN 0.332 nan 8.190 nan 0.000 0.438 75 S N 1.045 116.340 115.700 -0.674 0.000 2.451 75 S HA 0.784 5.251 4.470 -0.005 0.000 0.301 75 S C -0.493 173.748 174.600 -0.598 0.000 1.116 75 S CA -0.493 57.326 58.200 -0.636 0.000 1.093 75 S CB 1.397 64.034 63.200 -0.939 0.000 1.017 75 S HN 0.812 nan 8.310 nan 0.000 0.482 76 V N 3.628 123.348 119.914 -0.325 0.000 2.495 76 V HA 0.545 4.662 4.120 -0.005 0.000 0.298 76 V C -0.533 175.511 176.094 -0.083 0.000 1.031 76 V CA -0.742 61.443 62.300 -0.192 0.000 0.871 76 V CB 1.731 33.469 31.823 -0.142 0.000 0.988 76 V HN 0.634 nan 8.190 nan 0.000 0.432 77 V N 5.438 125.339 119.914 -0.020 0.000 2.409 77 V HA 0.558 4.675 4.120 -0.005 0.000 0.291 77 V C -0.073 176.041 176.094 0.033 0.000 1.020 77 V CA -0.663 61.660 62.300 0.038 0.000 0.848 77 V CB 1.621 33.508 31.823 0.106 0.000 0.990 77 V HN 0.836 nan 8.190 nan 0.000 0.430 78 R N 2.891 123.408 120.500 0.029 0.000 2.437 78 R HA 0.794 5.131 4.340 -0.005 0.000 0.310 78 R C -1.185 175.134 176.300 0.032 0.000 0.955 78 R CA -0.312 55.803 56.100 0.026 0.000 0.851 78 R CB 1.882 32.191 30.300 0.016 0.000 1.161 78 R HN 0.740 nan 8.270 nan 0.000 0.446 79 C N 2.161 121.480 119.300 0.032 0.000 3.171 79 C HA 0.215 4.672 4.460 -0.005 0.000 0.336 79 C C -0.370 174.639 174.990 0.032 0.000 1.198 79 C CA -0.636 58.403 59.018 0.034 0.000 1.319 79 C CB 1.743 29.505 27.740 0.038 0.000 1.682 79 C HN 1.022 nan 8.230 nan 0.000 0.497 80 D N 1.108 121.527 120.400 0.032 0.000 2.342 80 D HA 0.159 4.796 4.640 -0.005 0.000 0.221 80 D C -0.169 176.155 176.300 0.039 0.000 1.101 80 D CA 0.287 54.306 54.000 0.031 0.000 0.837 80 D CB -0.025 40.791 40.800 0.026 0.000 0.938 80 D HN 0.532 nan 8.370 nan 0.000 0.508 81 D N 0.479 120.907 120.400 0.047 0.000 2.477 81 D HA 0.253 4.890 4.640 -0.005 0.000 0.239 81 D C -1.760 174.586 176.300 0.077 0.000 1.102 81 D CA -2.412 51.628 54.000 0.068 0.000 0.901 81 D CB 1.766 42.614 40.800 0.079 0.000 1.026 81 D HN -0.213 nan 8.370 nan 0.000 0.515 82 P HA -0.163 nan 4.420 nan 0.000 0.217 82 P C 1.267 178.641 177.300 0.123 0.000 1.151 82 P CA 0.925 64.074 63.100 0.081 0.000 0.849 82 P CB 0.028 31.772 31.700 0.073 0.000 0.787 83 F N -0.731 119.206 119.950 -0.023 0.000 2.075 83 F HA -0.219 4.306 4.527 -0.004 0.000 0.297 83 F C 2.246 178.012 175.800 -0.058 0.000 1.113 83 F CA 1.409 59.387 58.000 -0.038 0.000 1.218 83 F CB -0.358 38.623 39.000 -0.032 0.000 0.984 83 F HN -0.228 nan 8.300 nan 0.000 0.472 84 M N 0.124 119.643 119.600 -0.135 0.000 2.149 84 M HA -0.252 4.225 4.480 -0.005 0.000 0.261 84 M C 2.097 178.264 176.300 -0.222 0.000 1.064 84 M CA 1.533 56.678 55.300 -0.259 0.000 1.102 84 M CB -0.496 32.058 32.600 -0.076 0.000 1.369 84 M HN 0.299 nan 8.290 nan 0.000 0.408 85 L N -0.702 120.463 121.223 -0.096 0.000 2.109 85 L HA -0.095 4.242 4.340 -0.005 0.000 0.207 85 L C 2.837 179.661 176.870 -0.076 0.000 1.086 85 L CA 0.824 55.632 54.840 -0.054 0.000 0.760 85 L CB -0.842 41.218 42.059 0.003 0.000 0.910 85 L HN 0.270 nan 8.230 nan 0.000 0.437 86 A N 0.491 123.263 122.820 -0.080 0.000 1.883 86 A HA -0.246 4.072 4.320 -0.005 0.000 0.217 86 A C 2.321 179.828 177.584 -0.127 0.000 1.186 86 A CA 1.807 53.808 52.037 -0.059 0.000 0.624 86 A CB -0.404 18.600 19.000 0.007 0.000 0.822 86 A HN 0.287 nan 8.150 nan 0.000 0.444 87 K N -0.428 119.785 120.400 -0.312 0.000 2.044 87 K HA -0.165 4.152 4.320 -0.005 0.000 0.210 87 K C 2.364 178.844 176.600 -0.200 0.000 1.049 87 K CA 1.309 57.377 56.287 -0.364 0.000 0.927 87 K CB -0.410 31.644 32.500 -0.742 0.000 0.713 87 K HN 0.467 nan 8.250 nan 0.000 0.443 88 A N 1.271 123.931 122.820 -0.267 0.000 1.865 88 A HA -0.236 4.081 4.320 -0.005 0.000 0.217 88 A C 2.491 180.102 177.584 0.046 0.000 1.191 88 A CA 1.854 53.859 52.037 -0.052 0.000 0.623 88 A CB -1.217 17.786 19.000 0.004 0.000 0.826 88 A HN 0.480 nan 8.150 nan 0.000 0.444 89 C N -2.252 117.059 119.300 0.017 0.000 2.396 89 C HA -0.183 4.274 4.460 -0.005 0.000 0.277 89 C C 2.498 177.495 174.990 0.011 0.000 1.231 89 C CA 1.200 60.234 59.018 0.027 0.000 1.775 89 C CB -1.704 26.052 27.740 0.027 0.000 2.036 89 C HN 0.711 nan 8.230 nan 0.000 0.484 90 Y N 0.944 121.166 120.300 -0.129 0.000 2.114 90 Y HA -0.203 4.344 4.550 -0.006 0.000 0.284 90 Y C 2.775 178.515 175.900 -0.267 0.000 1.143 90 Y CA 2.017 59.979 58.100 -0.230 0.000 1.135 90 Y CB -0.803 37.434 38.460 -0.371 0.000 0.980 90 Y HN 0.464 nan 8.280 nan 0.000 0.499 91 H N -0.408 118.642 119.070 -0.033 0.000 2.491 91 H HA -0.051 4.503 4.556 -0.003 0.000 0.290 91 H C 2.258 177.535 175.328 -0.085 0.000 1.050 91 H CA 1.579 57.592 56.048 -0.059 0.000 1.309 91 H CB -0.105 29.752 29.762 0.159 0.000 1.392 91 H HN 0.401 nan 8.280 nan 0.000 0.554 92 L N -0.508 120.717 121.223 0.002 0.000 2.162 92 L HA 0.034 4.371 4.340 -0.005 0.000 0.205 92 L C 2.763 179.607 176.870 -0.043 0.000 1.086 92 L CA 0.844 55.658 54.840 -0.042 0.000 0.778 92 L CB -0.297 41.725 42.059 -0.062 0.000 0.928 92 L HN 0.224 nan 8.230 nan 0.000 0.446 93 G N -0.467 108.287 108.800 -0.077 0.000 2.448 93 G HA2 -0.275 3.682 3.960 -0.005 0.000 0.218 93 G HA3 -0.275 3.682 3.960 -0.005 0.000 0.218 93 G C 1.321 176.210 174.900 -0.018 0.000 1.135 93 G CA 0.533 45.602 45.100 -0.051 0.000 0.784 93 G HN 0.298 nan 8.290 nan 0.000 0.543 94 N N 0.494 119.090 118.700 -0.173 0.000 2.453 94 N HA -0.025 4.712 4.740 -0.005 0.000 0.183 94 N C 1.912 177.360 175.510 -0.104 0.000 1.041 94 N CA 0.480 53.417 53.050 -0.189 0.000 0.900 94 N CB -0.063 38.220 38.487 -0.341 0.000 0.961 94 N HN 0.275 nan 8.380 nan 0.000 0.443 95 R N -1.225 119.248 120.500 -0.045 0.000 2.472 95 R HA 0.185 4.522 4.340 -0.005 0.000 0.279 95 R C -0.427 175.902 176.300 0.048 0.000 0.953 95 R CA -0.193 55.875 56.100 -0.053 0.000 1.088 95 R CB -0.111 30.167 30.300 -0.036 0.000 1.197 95 R HN 0.426 nan 8.270 nan 0.000 0.536 96 H N -0.286 118.756 119.070 -0.046 0.000 2.713 96 H HA -0.118 4.435 4.556 -0.004 0.000 0.311 96 H C -0.612 174.720 175.328 0.006 0.000 1.175 96 H CA -0.127 55.908 56.048 -0.021 0.000 1.143 96 H CB -1.298 28.457 29.762 -0.012 0.000 1.434 96 H HN -0.047 nan 8.280 nan 0.000 0.418 97 V N 1.787 121.765 119.914 0.106 0.000 2.408 97 V HA 0.132 4.249 4.120 -0.005 0.000 0.267 97 V C -1.541 174.626 176.094 0.122 0.000 1.047 97 V CA -1.284 61.071 62.300 0.092 0.000 0.937 97 V CB 1.047 32.873 31.823 0.004 0.000 0.999 97 V HN 0.126 nan 8.190 nan 0.000 0.472 98 P HA 0.211 nan 4.420 nan 0.000 0.262 98 P C -0.826 176.656 177.300 0.304 0.000 1.199 98 P CA 0.044 63.261 63.100 0.194 0.000 0.763 98 P CB 0.433 32.298 31.700 0.275 0.000 0.790 99 L N 2.755 124.076 121.223 0.163 0.000 2.408 99 L HA 0.444 4.781 4.340 -0.005 0.000 0.268 99 L C -0.661 176.241 176.870 0.053 0.000 0.986 99 L CA -0.690 54.281 54.840 0.218 0.000 0.820 99 L CB 2.243 44.401 42.059 0.165 0.000 1.303 99 L HN 0.225 nan 8.230 nan 0.000 0.411 100 Q N 4.096 123.963 119.800 0.111 0.000 2.256 100 Q HA 0.631 4.968 4.340 -0.005 0.000 0.254 100 Q C -1.491 174.533 176.000 0.041 0.000 0.916 100 Q CA -0.419 55.373 55.803 -0.019 0.000 0.932 100 Q CB 1.104 29.843 28.738 0.001 0.000 1.207 100 Q HN 0.729 nan 8.270 nan 0.000 0.426 101 I N 4.745 125.316 120.570 0.002 0.000 2.447 101 I HA 0.426 4.593 4.170 -0.005 0.000 0.287 101 I C -0.605 175.515 176.117 0.004 0.000 1.023 101 I CA -0.468 60.841 61.300 0.016 0.000 1.083 101 I CB 1.579 39.586 38.000 0.012 0.000 1.245 101 I HN 0.597 nan 8.210 nan 0.000 0.434 102 M N 6.049 125.657 119.600 0.013 0.000 2.575 102 M HA 0.491 4.968 4.480 -0.005 0.000 0.284 102 M C -2.762 173.546 176.300 0.012 0.000 1.253 102 M CA -1.780 53.524 55.300 0.007 0.000 0.861 102 M CB 2.541 35.143 32.600 0.004 0.000 1.733 102 M HN 0.129 nan 8.290 nan 0.000 0.462 103 P HA 0.057 nan 4.420 nan 0.000 0.264 103 P C 0.732 178.041 177.300 0.015 0.000 1.183 103 P CA 1.177 64.285 63.100 0.013 0.000 0.763 103 P CB 0.329 32.035 31.700 0.009 0.000 0.807 104 G N 1.323 110.135 108.800 0.020 0.000 2.200 104 G HA2 -0.296 3.661 3.960 -0.005 0.000 0.268 104 G HA3 -0.296 3.661 3.960 -0.005 0.000 0.268 104 G C 0.090 175.004 174.900 0.023 0.000 0.986 104 G CA 0.395 45.509 45.100 0.022 0.000 0.677 104 G HN 0.651 nan 8.290 nan 0.000 0.532 105 E N -0.872 119.342 120.200 0.024 0.000 2.335 105 E HA 0.601 4.949 4.350 -0.005 0.000 0.280 105 E C -0.835 175.788 176.600 0.039 0.000 0.918 105 E CA -0.793 55.623 56.400 0.026 0.000 0.765 105 E CB 1.328 31.036 29.700 0.014 0.000 1.218 105 E HN 0.188 nan 8.360 nan 0.000 0.425 106 L N 3.109 124.364 121.223 0.053 0.000 2.370 106 L HA 0.684 5.021 4.340 -0.005 0.000 0.266 106 L C -0.389 176.527 176.870 0.077 0.000 1.002 106 L CA -0.898 53.998 54.840 0.093 0.000 0.818 106 L CB 2.185 44.332 42.059 0.146 0.000 1.325 106 L HN 0.415 nan 8.230 nan 0.000 0.418 107 R N 2.074 122.655 120.500 0.135 0.000 2.621 107 R HA 0.656 4.993 4.340 -0.005 0.000 0.284 107 R C -1.846 174.623 176.300 0.283 0.000 0.998 107 R CA -0.857 55.290 56.100 0.078 0.000 0.895 107 R CB 2.486 32.874 30.300 0.146 0.000 1.195 107 R HN 0.558 nan 8.270 nan 0.000 0.450 108 Y N -2.154 118.104 120.300 -0.071 0.000 2.581 108 Y HA 0.371 4.918 4.550 -0.005 0.000 0.337 108 Y C -0.656 174.939 175.900 -0.507 0.000 1.108 108 Y CA -1.474 56.511 58.100 -0.191 0.000 1.033 108 Y CB 0.772 39.250 38.460 0.030 0.000 1.318 108 Y HN 0.412 nan 8.280 nan 0.000 0.459 109 H N 2.001 120.839 119.070 -0.388 0.000 3.125 109 H HA 0.237 4.790 4.556 -0.005 0.000 0.310 109 H C 0.398 175.687 175.328 -0.064 0.000 0.980 109 H CA 1.041 56.897 56.048 -0.320 0.000 1.422 109 H CB 0.800 30.468 29.762 -0.156 0.000 1.432 109 H HN 0.961 nan 8.280 nan 0.000 0.577 110 A N 3.963 126.787 122.820 0.006 0.000 2.583 110 A HA -0.013 4.304 4.320 -0.005 0.000 0.249 110 A C 0.490 178.200 177.584 0.211 0.000 1.035 110 A CA 0.603 52.702 52.037 0.103 0.000 0.777 110 A CB -0.148 18.991 19.000 0.232 0.000 0.942 110 A HN 0.738 nan 8.150 nan 0.000 0.516 111 D N 1.048 121.616 120.400 0.281 0.000 2.738 111 D HA 0.185 4.822 4.640 -0.005 0.000 0.218 111 D C 0.387 176.845 176.300 0.264 0.000 1.345 111 D CA -0.447 53.702 54.000 0.247 0.000 0.943 111 D CB 0.761 41.693 40.800 0.219 0.000 1.514 111 D HN 0.579 nan 8.370 nan 0.000 0.585 112 H N 2.677 121.816 119.070 0.115 0.000 2.353 112 H HA -0.039 4.512 4.556 -0.008 0.000 0.300 112 H C 1.813 177.182 175.328 0.068 0.000 1.090 112 H CA 2.146 58.247 56.048 0.089 0.000 1.327 112 H CB 0.358 30.151 29.762 0.051 0.000 1.383 112 H HN 0.223 nan 8.280 nan 0.000 0.508 113 V N 0.561 120.519 119.914 0.074 0.000 2.324 113 V HA -0.287 3.830 4.120 -0.005 0.000 0.250 113 V C 2.620 178.680 176.094 -0.057 0.000 1.060 113 V CA 1.934 64.227 62.300 -0.012 0.000 1.042 113 V CB -0.645 31.186 31.823 0.013 0.000 0.650 113 V HN 0.408 nan 8.190 nan 0.000 0.450 114 L N -0.291 120.924 121.223 -0.014 0.000 2.093 114 L HA -0.149 4.188 4.340 -0.005 0.000 0.208 114 L C 2.374 179.237 176.870 -0.011 0.000 1.085 114 L CA 1.388 56.190 54.840 -0.062 0.000 0.755 114 L CB -0.748 41.217 42.059 -0.156 0.000 0.904 114 L HN 0.372 nan 8.230 nan 0.000 0.435 115 D N 0.041 120.468 120.400 0.045 0.000 2.144 115 D HA -0.175 4.462 4.640 -0.005 0.000 0.200 115 D C 1.702 177.936 176.300 -0.111 0.000 0.978 115 D CA 1.159 55.178 54.000 0.032 0.000 0.833 115 D CB -0.191 40.599 40.800 -0.016 0.000 0.961 115 D HN 0.331 nan 8.370 nan 0.000 0.470 116 D N 0.212 120.470 120.400 -0.236 0.000 2.183 116 D HA -0.096 4.541 4.640 -0.005 0.000 0.203 116 D C 2.005 178.191 176.300 -0.190 0.000 0.969 116 D CA 0.294 54.161 54.000 -0.222 0.000 0.842 116 D CB -0.122 40.538 40.800 -0.234 0.000 0.957 116 D HN 0.134 nan 8.370 nan 0.000 0.484 117 M N 0.596 120.088 119.600 -0.179 0.000 2.229 117 M HA -0.084 4.393 4.480 -0.005 0.000 0.264 117 M C 1.806 177.910 176.300 -0.326 0.000 1.063 117 M CA 0.948 56.096 55.300 -0.253 0.000 1.114 117 M CB -0.158 32.338 32.600 -0.174 0.000 1.387 117 M HN -0.003 nan 8.290 nan 0.000 0.420 118 L N -0.871 120.292 121.223 -0.101 0.000 2.209 118 L HA -0.093 4.244 4.340 -0.005 0.000 0.207 118 L C 2.316 179.208 176.870 0.036 0.000 1.094 118 L CA 0.571 55.465 54.840 0.089 0.000 0.790 118 L CB -0.487 41.683 42.059 0.184 0.000 0.932 118 L HN 0.249 nan 8.230 nan 0.000 0.447 119 R N -0.303 120.168 120.500 -0.047 0.000 2.280 119 R HA -0.114 4.223 4.340 -0.005 0.000 0.207 119 R C 1.991 178.237 176.300 -0.090 0.000 1.043 119 R CA 0.378 56.456 56.100 -0.037 0.000 1.006 119 R CB -0.059 30.211 30.300 -0.050 0.000 0.885 119 R HN 0.299 nan 8.270 nan 0.000 0.467 120 Q N -0.207 119.452 119.800 -0.235 0.000 2.444 120 Q HA -0.044 4.293 4.340 -0.005 0.000 0.206 120 Q C -0.037 175.764 176.000 -0.331 0.000 0.948 120 Q CA 0.804 56.417 55.803 -0.317 0.000 0.946 120 Q CB 0.406 28.870 28.738 -0.457 0.000 1.027 120 Q HN 0.257 nan 8.270 nan 0.000 0.513 121 F N -1.023 118.897 119.950 -0.049 0.000 2.654 121 F HA 0.331 4.859 4.527 0.001 0.000 0.303 121 F C 1.288 177.069 175.800 -0.030 0.000 1.099 121 F CA 0.139 58.108 58.000 -0.053 0.000 1.270 121 F CB 0.672 39.634 39.000 -0.063 0.000 1.024 121 F HN 0.084 nan 8.300 nan 0.000 0.548 122 G N 1.518 110.390 108.800 0.119 0.000 2.221 122 G HA2 -0.287 3.670 3.960 -0.005 0.000 0.265 122 G HA3 -0.287 3.670 3.960 -0.005 0.000 0.265 122 G C -0.113 174.840 174.900 0.088 0.000 1.041 122 G CA -0.020 45.130 45.100 0.082 0.000 0.807 122 G HN 0.306 nan 8.290 nan 0.000 0.502 123 L N 0.034 121.320 121.223 0.105 0.000 2.331 123 L HA 0.583 4.920 4.340 -0.005 0.000 0.275 123 L C 0.573 177.488 176.870 0.074 0.000 1.022 123 L CA -0.858 54.039 54.840 0.096 0.000 0.812 123 L CB 1.933 44.072 42.059 0.134 0.000 1.257 123 L HN 0.100 nan 8.230 nan 0.000 0.435 124 T N 2.099 116.691 114.554 0.063 0.000 2.743 124 T HA 0.403 4.750 4.350 -0.005 0.000 0.293 124 T C -0.208 174.527 174.700 0.057 0.000 0.945 124 T CA -0.341 61.791 62.100 0.053 0.000 1.030 124 T CB 1.090 69.984 68.868 0.043 0.000 0.912 124 T HN 0.185 nan 8.240 nan 0.000 0.483 125 V N 4.012 123.961 119.914 0.059 0.000 2.409 125 V HA 0.659 4.776 4.120 -0.005 0.000 0.291 125 V C 0.435 176.562 176.094 0.055 0.000 1.020 125 V CA -0.833 61.502 62.300 0.057 0.000 0.848 125 V CB 1.578 33.452 31.823 0.085 0.000 0.990 125 V HN 1.001 nan 8.190 nan 0.000 0.430 126 T N 3.561 118.133 114.554 0.031 0.000 2.887 126 T HA 0.677 5.024 4.350 -0.005 0.000 0.288 126 T C -0.860 173.867 174.700 0.045 0.000 1.021 126 T CA -0.471 61.663 62.100 0.055 0.000 1.000 126 T CB 1.442 70.333 68.868 0.038 0.000 1.034 126 T HN 0.345 nan 8.240 nan 0.000 0.467 127 F N 2.409 122.340 119.950 -0.031 0.000 2.389 127 F HA 0.675 5.199 4.527 -0.006 0.000 0.337 127 F C 0.482 176.253 175.800 -0.049 0.000 1.112 127 F CA 0.469 58.440 58.000 -0.049 0.000 1.192 127 F CB 0.748 39.731 39.000 -0.028 0.000 1.185 127 F HN 0.948 nan 8.300 nan 0.000 0.552 128 G N 3.696 111.926 108.800 -0.951 0.000 2.704 128 G HA2 0.358 4.315 3.960 -0.005 0.000 0.293 128 G HA3 0.358 4.315 3.960 -0.005 0.000 0.293 128 G C -2.066 172.446 174.900 -0.647 0.000 1.421 128 G CA -0.758 44.025 45.100 -0.529 0.000 0.870 128 G HN 0.423 nan 8.290 nan 0.000 0.492 129 Q N 1.001 120.661 119.800 -0.234 0.000 2.560 129 Q HA 0.492 4.829 4.340 -0.005 0.000 0.238 129 Q C -0.651 175.294 176.000 -0.092 0.000 1.079 129 Q CA -0.044 55.686 55.803 -0.122 0.000 0.866 129 Q CB 1.401 30.150 28.738 0.018 0.000 1.153 129 Q HN 0.439 nan 8.270 nan 0.000 0.530 130 L N 1.997 123.149 121.223 -0.117 0.000 2.341 130 L HA 0.632 4.969 4.340 -0.005 0.000 0.254 130 L C -2.379 174.481 176.870 -0.016 0.000 1.040 130 L CA -2.424 52.380 54.840 -0.060 0.000 0.837 130 L CB 2.566 44.582 42.059 -0.072 0.000 1.425 130 L HN 0.202 nan 8.230 nan 0.000 0.414 131 P HA 0.040 nan 4.420 nan 0.000 0.271 131 P C -1.205 176.166 177.300 0.118 0.000 1.216 131 P CA 0.102 63.235 63.100 0.054 0.000 0.771 131 P CB 0.558 32.275 31.700 0.029 0.000 0.864 132 F N 3.461 123.369 119.950 -0.070 0.000 2.325 132 F HA 0.251 4.776 4.527 -0.004 0.000 0.369 132 F C 0.129 175.886 175.800 -0.072 0.000 1.095 132 F CA -0.873 57.064 58.000 -0.105 0.000 1.082 132 F CB 0.860 39.751 39.000 -0.181 0.000 1.289 132 F HN 0.162 nan 8.300 nan 0.000 0.462 133 E N 8.022 128.025 120.200 -0.329 0.000 2.561 133 E HA 0.223 4.570 4.350 -0.005 0.000 0.225 133 E C -2.567 173.735 176.600 -0.496 0.000 1.035 133 E CA -1.714 54.477 56.400 -0.348 0.000 0.904 133 E CB 0.548 30.152 29.700 -0.160 0.000 1.291 133 E HN 0.379 nan 8.360 nan 0.000 0.444 134 P HA 0.027 nan 4.420 nan 0.000 0.272 134 P C 0.266 177.398 177.300 -0.279 0.000 1.240 134 P CA -0.318 62.421 63.100 -0.601 0.000 0.791 134 P CB 1.189 32.460 31.700 -0.715 0.000 0.978 135 E N -0.048 120.050 120.200 -0.170 0.000 2.481 135 E HA 0.093 4.440 4.350 -0.005 0.000 0.263 135 E C 0.174 176.715 176.600 -0.098 0.000 0.992 135 E CA 0.286 56.623 56.400 -0.105 0.000 0.938 135 E CB 0.234 29.895 29.700 -0.066 0.000 0.933 135 E HN 0.437 nan 8.360 nan 0.000 0.453 136 A N 2.359 125.132 122.820 -0.077 0.000 2.473 136 A HA 0.430 4.747 4.320 -0.005 0.000 0.282 136 A C 0.645 178.195 177.584 -0.058 0.000 1.163 136 A CA 0.688 52.687 52.037 -0.064 0.000 0.827 136 A CB -0.239 18.731 19.000 -0.050 0.000 1.098 136 A HN 0.499 nan 8.150 nan 0.000 0.515 137 G N 1.500 110.265 108.800 -0.059 0.000 3.532 137 G HA2 0.605 4.562 3.960 -0.005 0.000 0.272 137 G HA3 0.605 4.562 3.960 -0.005 0.000 0.272 137 G C -0.303 174.562 174.900 -0.059 0.000 3.843 137 G CA 0.265 45.328 45.100 -0.061 0.000 0.482 137 G HN 1.280 nan 8.290 nan 0.000 0.274 138 A N 0.000 122.795 122.820 -0.042 0.000 2.254 138 A HA 0.000 4.317 4.320 -0.005 0.000 0.244 138 A CA 0.000 52.021 52.037 -0.027 0.000 0.836 138 A CB 0.000 18.992 19.000 -0.013 0.000 0.831 138 A HN 0.000 nan 8.150 nan 0.000 0.486