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 2amj_1_D DATA FIRST_RESID 5 DATA SEQUENCE HHHXXXXSSN ILIINGAKXX XXXXXXXNDT LTEVADGTLR DLGHDVRIVR DATA SEQUENCE ADSDYDVKAE VQNFLWADVV IWQXPGWWXG APWTVKKYID DVFTEGHGTL DATA SEQUENCE YASXXXXXXX XXXKYGSGGL VQGKKYXLSL TWNAPXEAFT EKDQFFHGVG DATA SEQUENCE VDGVYLPFHK ANQFLGXEPL PTFIANDVIK XPDVPRYTEE YRKHLVEIFG 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 5 H HA 0.000 nan 4.556 nan 0.000 0.296 5 H C 0.000 175.421 175.328 0.155 0.000 0.993 5 H CA 0.000 56.102 56.048 0.090 0.000 1.023 5 H CB 0.000 29.802 29.762 0.067 0.000 1.292 6 H N 0.555 119.738 119.070 0.189 0.000 2.589 6 H HA 0.216 4.772 4.556 0.001 0.000 0.351 6 H C -1.286 174.122 175.328 0.132 0.000 1.074 6 H CA -0.382 55.740 56.048 0.123 0.000 1.203 6 H CB 1.593 31.391 29.762 0.060 0.000 1.558 6 H HN 0.622 nan 8.280 nan 0.000 0.522 13 S N 2.168 118.043 115.700 0.291 0.000 2.638 13 S HA 0.569 5.040 4.470 0.001 0.000 0.298 13 S C -0.569 174.010 174.600 -0.036 0.000 1.111 13 S CA -1.030 57.233 58.200 0.106 0.000 1.027 13 S CB 0.648 63.905 63.200 0.096 0.000 1.064 13 S HN 0.630 nan 8.310 nan 0.000 0.525 14 N N 1.729 120.254 118.700 -0.292 0.000 2.419 14 N HA 0.439 5.180 4.740 0.001 0.000 0.264 14 N C -1.038 174.190 175.510 -0.471 0.000 1.031 14 N CA -0.083 52.573 53.050 -0.657 0.000 0.951 14 N CB 0.702 38.176 38.487 -1.689 0.000 1.101 14 N HN 0.494 nan 8.380 nan 0.000 0.488 15 I N 2.395 122.854 120.570 -0.184 0.000 2.418 15 I HA 0.249 4.419 4.170 0.001 0.000 0.287 15 I C -0.533 175.634 176.117 0.082 0.000 1.008 15 I CA -0.990 60.245 61.300 -0.107 0.000 1.104 15 I CB 1.911 39.769 38.000 -0.236 0.000 1.264 15 I HN 0.162 nan 8.210 nan 0.000 0.438 16 L N 8.444 129.682 121.223 0.024 0.000 2.272 16 L HA 0.581 4.922 4.340 0.001 0.000 0.289 16 L C -0.780 175.973 176.870 -0.195 0.000 1.032 16 L CA 0.090 54.914 54.840 -0.027 0.000 0.810 16 L CB 0.836 42.815 42.059 -0.132 0.000 1.205 16 L HN 0.403 nan 8.230 nan 0.000 0.422 17 I N 6.565 127.030 120.570 -0.175 0.000 2.339 17 I HA 0.347 4.518 4.170 0.001 0.000 0.290 17 I C -0.464 175.497 176.117 -0.261 0.000 0.994 17 I CA -0.408 60.770 61.300 -0.204 0.000 1.191 17 I CB 1.406 39.331 38.000 -0.124 0.000 1.343 17 I HN 0.514 nan 8.210 nan 0.000 0.458 18 I N 6.098 126.442 120.570 -0.377 0.000 2.306 18 I HA 0.184 4.354 4.170 0.001 0.000 0.288 18 I C 0.261 176.237 176.117 -0.235 0.000 1.036 18 I CA -0.194 60.849 61.300 -0.428 0.000 1.221 18 I CB 0.624 38.143 38.000 -0.801 0.000 1.385 18 I HN 0.616 nan 8.210 nan 0.000 0.472 19 N N 4.841 123.435 118.700 -0.176 0.000 2.406 19 N HA 0.189 4.929 4.740 0.001 0.000 0.251 19 N C 0.892 176.337 175.510 -0.108 0.000 1.069 19 N CA -0.227 52.759 53.050 -0.108 0.000 0.947 19 N CB 0.974 39.413 38.487 -0.079 0.000 1.111 19 N HN 0.836 nan 8.380 nan 0.000 0.497 20 G N 2.317 111.062 108.800 -0.092 0.000 3.448 20 G HA2 0.220 4.180 3.960 0.001 0.000 0.261 20 G HA3 0.220 4.180 3.960 0.001 0.000 0.261 20 G C 0.442 175.252 174.900 -0.149 0.000 1.173 20 G CA -0.260 44.764 45.100 -0.128 0.000 0.835 20 G HN 0.703 nan 8.290 nan 0.000 0.534 21 A N 0.321 123.089 122.820 -0.086 0.000 2.483 21 A HA 0.614 4.935 4.320 0.001 0.000 0.238 21 A C 0.424 177.993 177.584 -0.025 0.000 1.070 21 A CA 0.353 52.368 52.037 -0.036 0.000 0.770 21 A CB 0.529 19.523 19.000 -0.011 0.000 1.008 21 A HN 0.431 nan 8.150 nan 0.000 0.497 33 D N 1.395 121.794 120.400 -0.001 0.000 2.117 33 D HA -0.027 4.613 4.640 0.001 0.000 0.197 33 D C 1.653 177.959 176.300 0.010 0.000 0.987 33 D CA 1.589 55.590 54.000 0.002 0.000 0.829 33 D CB -0.213 40.593 40.800 0.010 0.000 0.961 33 D HN 0.218 nan 8.370 nan 0.000 0.460 34 T N 0.910 115.476 114.554 0.019 0.000 2.708 34 T HA -0.058 4.293 4.350 0.001 0.000 0.266 34 T C 2.173 176.898 174.700 0.042 0.000 1.037 34 T CA 0.594 62.714 62.100 0.034 0.000 1.146 34 T CB -0.284 68.613 68.868 0.048 0.000 0.865 34 T HN 0.122 nan 8.240 nan 0.000 0.435 35 L N 0.703 121.939 121.223 0.023 0.000 2.131 35 L HA -0.095 4.246 4.340 0.001 0.000 0.210 35 L C 2.860 179.778 176.870 0.081 0.000 1.092 35 L CA 1.020 55.874 54.840 0.023 0.000 0.759 35 L CB -1.007 40.959 42.059 -0.156 0.000 0.903 35 L HN 0.293 nan 8.230 nan 0.000 0.435 36 T N -0.542 114.028 114.554 0.028 0.000 2.777 36 T HA -0.173 4.178 4.350 0.001 0.000 0.266 36 T C 1.727 176.443 174.700 0.028 0.000 1.040 36 T CA 1.351 63.465 62.100 0.023 0.000 1.141 36 T CB -0.107 68.753 68.868 -0.012 0.000 0.868 36 T HN 0.412 nan 8.240 nan 0.000 0.444 37 E N 0.456 120.671 120.200 0.025 0.000 2.110 37 E HA -0.083 4.267 4.350 0.001 0.000 0.193 37 E C 2.321 178.934 176.600 0.022 0.000 0.988 37 E CA 0.839 57.250 56.400 0.018 0.000 0.804 37 E CB -0.201 29.509 29.700 0.018 0.000 0.745 37 E HN 0.259 nan 8.360 nan 0.000 0.458 38 V N 1.433 121.379 119.914 0.055 0.000 2.295 38 V HA -0.278 3.843 4.120 0.001 0.000 0.246 38 V C 2.342 178.425 176.094 -0.019 0.000 1.049 38 V CA 1.892 64.220 62.300 0.047 0.000 1.024 38 V CB -0.759 31.142 31.823 0.130 0.000 0.648 38 V HN 0.327 nan 8.190 nan 0.000 0.447 39 A N 0.159 122.987 122.820 0.014 0.000 1.877 39 A HA -0.293 4.028 4.320 0.001 0.000 0.216 39 A C 2.058 179.577 177.584 -0.110 0.000 1.186 39 A CA 2.137 54.106 52.037 -0.113 0.000 0.620 39 A CB -0.770 18.222 19.000 -0.014 0.000 0.822 39 A HN 0.584 nan 8.150 nan 0.000 0.443 40 D N -0.487 119.880 120.400 -0.055 0.000 2.103 40 D HA -0.106 4.535 4.640 0.001 0.000 0.190 40 D C 2.012 178.287 176.300 -0.042 0.000 0.997 40 D CA 2.152 56.123 54.000 -0.048 0.000 0.833 40 D CB -0.671 40.113 40.800 -0.027 0.000 0.961 40 D HN 0.282 nan 8.370 nan 0.000 0.447 41 G N -1.244 107.536 108.800 -0.032 0.000 2.418 41 G HA2 -0.223 3.738 3.960 0.001 0.000 0.217 41 G HA3 -0.223 3.738 3.960 0.001 0.000 0.217 41 G C 1.750 176.629 174.900 -0.035 0.000 1.158 41 G CA 1.484 46.569 45.100 -0.026 0.000 0.771 41 G HN 0.349 nan 8.290 nan 0.000 0.545 42 T N 1.451 115.969 114.554 -0.060 0.000 2.708 42 T HA -0.029 4.322 4.350 0.001 0.000 0.266 42 T C 2.442 177.115 174.700 -0.046 0.000 1.037 42 T CA 0.971 63.030 62.100 -0.068 0.000 1.146 42 T CB -0.225 68.567 68.868 -0.127 0.000 0.865 42 T HN 0.146 nan 8.240 nan 0.000 0.435 43 L N 0.250 121.425 121.223 -0.080 0.000 2.093 43 L HA -0.036 4.305 4.340 0.001 0.000 0.208 43 L C 2.907 179.830 176.870 0.087 0.000 1.085 43 L CA 1.284 56.111 54.840 -0.021 0.000 0.755 43 L CB -0.494 41.437 42.059 -0.212 0.000 0.904 43 L HN 0.136 nan 8.230 nan 0.000 0.435 44 R N -0.006 120.505 120.500 0.019 0.000 2.096 44 R HA -0.140 4.201 4.340 0.001 0.000 0.235 44 R C 1.547 177.844 176.300 -0.004 0.000 1.127 44 R CA 1.297 57.407 56.100 0.018 0.000 0.968 44 R CB -0.242 30.061 30.300 0.006 0.000 0.861 44 R HN 0.307 nan 8.270 nan 0.000 0.440 45 D N 0.254 120.651 120.400 -0.006 0.000 2.371 45 D HA -0.036 4.605 4.640 0.001 0.000 0.221 45 D C 1.132 177.418 176.300 -0.024 0.000 0.986 45 D CA 0.756 54.747 54.000 -0.016 0.000 0.899 45 D CB 0.231 41.023 40.800 -0.014 0.000 0.902 45 D HN 0.199 nan 8.370 nan 0.000 0.530 46 L N -1.094 120.122 121.223 -0.013 0.000 2.667 46 L HA 0.256 4.597 4.340 0.001 0.000 0.232 46 L C 1.426 178.133 176.870 -0.272 0.000 1.138 46 L CA 0.147 54.961 54.840 -0.044 0.000 0.921 46 L CB 0.340 42.478 42.059 0.132 0.000 1.180 46 L HN 0.105 nan 8.230 nan 0.000 0.487 47 G N -0.781 107.885 108.800 -0.223 0.000 2.195 47 G HA2 -0.261 3.700 3.960 0.001 0.000 0.246 47 G HA3 -0.261 3.700 3.960 0.001 0.000 0.246 47 G C 0.106 174.823 174.900 -0.306 0.000 0.984 47 G CA -0.099 44.837 45.100 -0.272 0.000 0.633 47 G HN 0.492 nan 8.290 nan 0.000 0.525 48 H N 0.488 119.543 119.070 -0.025 0.000 2.546 48 H HA 0.571 5.128 4.556 0.001 0.000 0.365 48 H C -0.289 175.033 175.328 -0.010 0.000 1.220 48 H CA 0.168 56.196 56.048 -0.033 0.000 1.386 48 H CB 1.015 30.732 29.762 -0.074 0.000 1.510 48 H HN 0.133 nan 8.280 nan 0.000 0.591 49 D N 0.752 121.240 120.400 0.147 0.000 2.193 49 D HA 0.318 4.958 4.640 0.001 0.000 0.244 49 D C -1.245 175.200 176.300 0.242 0.000 1.064 49 D CA -0.451 53.657 54.000 0.180 0.000 0.845 49 D CB 1.353 42.300 40.800 0.247 0.000 1.148 49 D HN 0.236 nan 8.370 nan 0.000 0.464 50 V N 4.552 124.587 119.914 0.202 0.000 2.735 50 V HA 0.642 4.763 4.120 0.001 0.000 0.310 50 V C -1.129 175.030 176.094 0.108 0.000 1.061 50 V CA -0.664 61.739 62.300 0.172 0.000 0.913 50 V CB 1.744 33.587 31.823 0.034 0.000 1.005 50 V HN 0.555 nan 8.190 nan 0.000 0.428 51 R N 6.051 126.596 120.500 0.075 0.000 2.670 51 R HA 0.691 5.031 4.340 0.001 0.000 0.289 51 R C -1.367 174.886 176.300 -0.078 0.000 0.965 51 R CA -0.827 55.216 56.100 -0.095 0.000 0.899 51 R CB 2.123 32.231 30.300 -0.320 0.000 1.173 51 R HN 0.556 nan 8.270 nan 0.000 0.456 52 I N 2.404 122.921 120.570 -0.089 0.000 2.569 52 I HA 0.463 4.634 4.170 0.001 0.000 0.296 52 I C -0.627 175.440 176.117 -0.083 0.000 1.028 52 I CA -0.863 60.385 61.300 -0.086 0.000 1.082 52 I CB 1.920 39.882 38.000 -0.063 0.000 1.264 52 I HN 0.314 nan 8.210 nan 0.000 0.429 53 V N 6.853 126.707 119.914 -0.099 0.000 2.808 53 V HA 0.490 4.611 4.120 0.001 0.000 0.308 53 V C -0.648 175.394 176.094 -0.086 0.000 1.099 53 V CA -0.682 61.580 62.300 -0.062 0.000 0.920 53 V CB 2.653 34.455 31.823 -0.034 0.000 1.014 53 V HN 0.743 nan 8.190 nan 0.000 0.425 54 R N 4.555 125.042 120.500 -0.022 0.000 2.221 54 R HA 0.547 4.888 4.340 0.001 0.000 0.327 54 R C 1.230 177.538 176.300 0.013 0.000 1.033 54 R CA 0.297 56.382 56.100 -0.026 0.000 0.887 54 R CB 1.623 31.925 30.300 0.003 0.000 1.057 54 R HN 0.935 nan 8.270 nan 0.000 0.455 55 A N 2.636 125.411 122.820 -0.075 0.000 1.908 55 A HA -0.202 4.119 4.320 0.001 0.000 0.218 55 A C 1.251 178.915 177.584 0.132 0.000 1.181 55 A CA 1.649 53.672 52.037 -0.024 0.000 0.627 55 A CB -0.225 18.700 19.000 -0.126 0.000 0.818 55 A HN 0.720 nan 8.150 nan 0.000 0.445 56 D N 0.078 120.476 120.400 -0.004 0.000 3.085 56 D HA 0.242 4.882 4.640 0.001 0.000 0.243 56 D C 0.169 176.484 176.300 0.025 0.000 1.232 56 D CA 0.555 54.529 54.000 -0.044 0.000 0.913 56 D CB -0.498 40.225 40.800 -0.128 0.000 1.108 56 D HN 0.397 nan 8.370 nan 0.000 0.468 57 S N -0.734 115.031 115.700 0.110 0.000 2.667 57 S HA 0.346 4.817 4.470 0.001 0.000 0.292 57 S C -0.153 174.428 174.600 -0.032 0.000 1.126 57 S CA -1.052 57.191 58.200 0.071 0.000 0.881 57 S CB 1.565 64.836 63.200 0.119 0.000 1.132 57 S HN -0.035 nan 8.310 nan 0.000 0.492 58 D N 1.407 121.764 120.400 -0.072 0.000 2.845 58 D HA 0.211 4.852 4.640 0.001 0.000 0.235 58 D C 0.006 176.200 176.300 -0.176 0.000 1.158 58 D CA -0.582 53.301 54.000 -0.194 0.000 0.990 58 D CB -1.167 39.575 40.800 -0.095 0.000 1.094 58 D HN 0.495 nan 8.370 nan 0.000 0.486 59 Y N -0.757 119.585 120.300 0.070 0.000 2.459 59 Y HA 0.281 4.832 4.550 0.001 0.000 0.349 59 Y C 0.510 176.437 175.900 0.045 0.000 1.266 59 Y CA -0.822 57.323 58.100 0.076 0.000 1.483 59 Y CB 0.319 38.865 38.460 0.143 0.000 1.362 59 Y HN -0.024 nan 8.280 nan 0.000 0.628 60 D N 1.752 122.310 120.400 0.264 0.000 2.392 60 D HA 0.172 4.813 4.640 0.001 0.000 0.228 60 D C 1.052 177.478 176.300 0.209 0.000 1.074 60 D CA -0.345 53.753 54.000 0.165 0.000 0.838 60 D CB 1.784 42.641 40.800 0.095 0.000 1.067 60 D HN 0.663 nan 8.370 nan 0.000 0.511 61 V N 3.532 123.571 119.914 0.208 0.000 2.317 61 V HA -0.295 3.826 4.120 0.001 0.000 0.251 61 V C 2.077 178.217 176.094 0.077 0.000 1.065 61 V CA 1.396 63.772 62.300 0.126 0.000 1.049 61 V CB -0.710 31.174 31.823 0.102 0.000 0.651 61 V HN 0.434 nan 8.190 nan 0.000 0.450 62 K N 1.137 121.582 120.400 0.074 0.000 2.063 62 K HA -0.076 4.244 4.320 0.001 0.000 0.208 62 K C 2.480 179.122 176.600 0.070 0.000 1.048 62 K CA 1.755 58.078 56.287 0.061 0.000 0.928 62 K CB -0.620 31.909 32.500 0.048 0.000 0.713 62 K HN 0.630 nan 8.250 nan 0.000 0.442 63 A N 1.538 124.404 122.820 0.076 0.000 1.898 63 A HA -0.162 4.159 4.320 0.001 0.000 0.216 63 A C 1.909 179.555 177.584 0.103 0.000 1.181 63 A CA 1.342 53.423 52.037 0.073 0.000 0.620 63 A CB -0.239 18.800 19.000 0.065 0.000 0.819 63 A HN 0.152 nan 8.150 nan 0.000 0.442 64 E N -0.036 120.238 120.200 0.123 0.000 2.153 64 E HA -0.105 4.246 4.350 0.001 0.000 0.194 64 E C 2.149 178.913 176.600 0.273 0.000 0.988 64 E CA 1.129 57.640 56.400 0.185 0.000 0.811 64 E CB -0.671 29.059 29.700 0.050 0.000 0.746 64 E HN 0.377 nan 8.360 nan 0.000 0.466 65 V N 1.698 121.711 119.914 0.164 0.000 2.343 65 V HA -0.233 3.887 4.120 0.001 0.000 0.247 65 V C 2.346 178.575 176.094 0.225 0.000 1.051 65 V CA 1.497 63.899 62.300 0.169 0.000 1.036 65 V CB -0.357 31.518 31.823 0.086 0.000 0.654 65 V HN 0.218 nan 8.190 nan 0.000 0.451 66 Q N -0.266 119.636 119.800 0.169 0.000 2.224 66 Q HA -0.131 4.210 4.340 0.001 0.000 0.203 66 Q C 2.084 178.213 176.000 0.215 0.000 0.970 66 Q CA 0.998 56.898 55.803 0.161 0.000 0.865 66 Q CB -0.553 28.242 28.738 0.094 0.000 0.922 66 Q HN 0.628 nan 8.270 nan 0.000 0.445 67 N N -0.052 118.778 118.700 0.217 0.000 2.142 67 N HA -0.065 4.675 4.740 0.001 0.000 0.186 67 N C 1.619 177.310 175.510 0.301 0.000 1.023 67 N CA 0.800 53.970 53.050 0.200 0.000 0.852 67 N CB -0.326 38.234 38.487 0.122 0.000 0.998 67 N HN 0.208 nan 8.380 nan 0.000 0.424 68 F N 1.255 121.331 119.950 0.211 0.000 2.146 68 F HA 0.029 4.557 4.527 0.001 0.000 0.298 68 F C 2.209 178.131 175.800 0.203 0.000 1.096 68 F CA 0.584 58.702 58.000 0.196 0.000 1.275 68 F CB -0.232 38.854 39.000 0.144 0.000 1.008 68 F HN -0.045 nan 8.300 nan 0.000 0.480 69 L N -1.730 119.716 121.223 0.372 0.000 2.131 69 L HA -0.232 4.108 4.340 0.001 0.000 0.210 69 L C 2.222 179.266 176.870 0.290 0.000 1.092 69 L CA 1.315 56.328 54.840 0.287 0.000 0.759 69 L CB -0.661 41.533 42.059 0.224 0.000 0.903 69 L HN 0.387 nan 8.230 nan 0.000 0.435 70 W N 1.162 122.527 121.300 0.109 0.000 2.407 70 W HA 0.075 4.735 4.660 0.001 0.000 0.305 70 W C 1.522 178.086 176.519 0.075 0.000 1.196 70 W CA 0.598 57.987 57.345 0.074 0.000 1.311 70 W CB -0.103 29.382 29.460 0.041 0.000 1.135 70 W HN -0.027 nan 8.180 nan 0.000 0.514 71 A N 1.580 124.473 122.820 0.122 0.000 2.462 71 A HA 0.030 4.351 4.320 0.001 0.000 0.243 71 A C 0.880 178.387 177.584 -0.128 0.000 1.076 71 A CA 0.655 52.569 52.037 -0.205 0.000 0.773 71 A CB 0.104 19.089 19.000 -0.025 0.000 1.010 71 A HN 0.420 nan 8.150 nan 0.000 0.493 72 D N 0.144 120.432 120.400 -0.186 0.000 2.277 72 D HA 0.151 4.792 4.640 0.001 0.000 0.209 72 D C -0.047 176.226 176.300 -0.045 0.000 0.970 72 D CA 1.176 55.162 54.000 -0.024 0.000 0.874 72 D CB 0.501 41.293 40.800 -0.014 0.000 0.982 72 D HN 0.255 nan 8.370 nan 0.000 0.504 73 V N 1.035 120.914 119.914 -0.059 0.000 2.841 73 V HA 0.364 4.485 4.120 0.001 0.000 0.310 73 V C -0.390 175.678 176.094 -0.044 0.000 1.090 73 V CA -0.855 61.452 62.300 0.012 0.000 0.930 73 V CB 3.031 34.912 31.823 0.097 0.000 1.014 73 V HN -0.288 nan 8.190 nan 0.000 0.425 74 V N 5.065 124.989 119.914 0.017 0.000 2.444 74 V HA 0.540 4.660 4.120 0.001 0.000 0.294 74 V C -0.792 175.285 176.094 -0.029 0.000 1.022 74 V CA -0.420 61.800 62.300 -0.134 0.000 0.850 74 V CB 1.667 33.355 31.823 -0.225 0.000 0.992 74 V HN 0.667 nan 8.190 nan 0.000 0.426 75 I N 4.179 124.663 120.570 -0.144 0.000 2.354 75 I HA 0.410 4.581 4.170 0.001 0.000 0.292 75 I C -0.724 175.326 176.117 -0.111 0.000 0.989 75 I CA -0.433 60.865 61.300 -0.003 0.000 1.188 75 I CB 1.414 39.415 38.000 0.002 0.000 1.342 75 I HN 0.566 nan 8.210 nan 0.000 0.457 76 W N 6.266 127.629 121.300 0.105 0.000 2.295 76 W HA 0.561 5.221 4.660 0.001 0.000 0.333 76 W C 0.456 176.938 176.519 -0.062 0.000 0.990 76 W CA -0.502 56.869 57.345 0.043 0.000 1.453 76 W CB 0.558 30.094 29.460 0.127 0.000 1.263 76 W HN 0.385 nan 8.180 nan 0.000 0.380 80 G N -0.101 108.615 108.800 -0.139 0.000 2.319 80 G HA2 0.438 4.399 3.960 0.001 0.000 0.308 80 G HA3 0.438 4.399 3.960 0.001 0.000 0.308 80 G C -0.357 174.336 174.900 -0.344 0.000 1.117 80 G CA -0.284 44.537 45.100 -0.465 0.000 0.903 80 G HN 0.399 nan 8.290 nan 0.000 0.436 81 W N 1.786 122.828 121.300 -0.430 0.000 2.916 81 W HA 0.440 5.100 4.660 0.001 0.000 0.289 81 W C 0.478 176.680 176.519 -0.528 0.000 1.036 81 W CA -0.127 57.008 57.345 -0.351 0.000 1.776 81 W CB -0.260 29.177 29.460 -0.039 0.000 1.176 81 W HN 0.512 nan 8.180 nan 0.000 0.534 85 A N 0.639 123.458 122.820 -0.002 0.000 2.540 85 A HA 0.589 4.910 4.320 0.001 0.000 0.239 85 A C -1.926 175.593 177.584 -0.108 0.000 1.061 85 A CA -0.180 51.829 52.037 -0.046 0.000 0.758 85 A CB -0.594 18.465 19.000 0.098 0.000 0.991 85 A HN 0.376 nan 8.150 nan 0.000 0.502 86 P HA -0.019 nan 4.420 nan 0.000 0.270 86 P C 1.132 178.261 177.300 -0.284 0.000 1.223 86 P CA -0.314 62.387 63.100 -0.665 0.000 0.785 86 P CB 0.297 31.028 31.700 -1.615 0.000 0.923 87 W N 1.389 122.606 121.300 -0.139 0.000 2.364 87 W HA -0.179 4.482 4.660 0.001 0.000 0.281 87 W C 0.804 177.315 176.519 -0.014 0.000 1.219 87 W CA 1.890 59.224 57.345 -0.019 0.000 1.220 87 W CB -2.571 26.925 29.460 0.059 0.000 1.127 87 W HN 0.300 nan 8.180 nan 0.000 0.556 88 T N -0.351 113.663 114.554 -0.901 0.000 2.915 88 T HA -0.116 4.235 4.350 0.001 0.000 0.269 88 T C 1.915 176.493 174.700 -0.204 0.000 1.071 88 T CA 1.516 63.171 62.100 -0.742 0.000 1.132 88 T CB -0.796 67.543 68.868 -0.881 0.000 0.878 88 T HN 0.067 nan 8.240 nan 0.000 0.479 89 V N 1.162 120.969 119.914 -0.178 0.000 2.488 89 V HA 0.056 4.177 4.120 0.001 0.000 0.246 89 V C 2.700 178.844 176.094 0.083 0.000 1.046 89 V CA 1.311 63.622 62.300 0.019 0.000 1.053 89 V CB -0.482 31.353 31.823 0.020 0.000 0.679 89 V HN 0.323 nan 8.190 nan 0.000 0.458 90 K N 1.291 121.715 120.400 0.040 0.000 2.148 90 K HA -0.141 4.180 4.320 0.001 0.000 0.204 90 K C 2.087 178.710 176.600 0.039 0.000 1.050 90 K CA 1.522 57.818 56.287 0.014 0.000 0.942 90 K CB -0.364 32.169 32.500 0.055 0.000 0.724 90 K HN 0.401 nan 8.250 nan 0.000 0.446 91 K N -1.065 119.416 120.400 0.135 0.000 2.097 91 K HA -0.178 4.142 4.320 0.001 0.000 0.205 91 K C 2.098 178.808 176.600 0.183 0.000 1.050 91 K CA 1.262 57.661 56.287 0.187 0.000 0.938 91 K CB -0.340 32.337 32.500 0.295 0.000 0.718 91 K HN 0.214 nan 8.250 nan 0.000 0.442 92 Y N 1.351 121.686 120.300 0.059 0.000 2.128 92 Y HA -0.219 4.331 4.550 0.001 0.000 0.284 92 Y C 1.789 177.592 175.900 -0.161 0.000 1.154 92 Y CA 1.832 59.873 58.100 -0.099 0.000 1.149 92 Y CB -0.062 38.317 38.460 -0.135 0.000 0.976 92 Y HN 0.007 nan 8.280 nan 0.000 0.505 93 I N 0.044 120.582 120.570 -0.052 0.000 2.179 93 I HA -0.309 3.862 4.170 0.001 0.000 0.242 93 I C 1.847 177.711 176.117 -0.421 0.000 1.088 93 I CA 1.606 62.573 61.300 -0.554 0.000 1.357 93 I CB -0.466 37.037 38.000 -0.827 0.000 1.051 93 I HN 0.243 nan 8.210 nan 0.000 0.409 94 D N 0.820 121.096 120.400 -0.207 0.000 2.144 94 D HA -0.168 4.473 4.640 0.001 0.000 0.199 94 D C 1.751 178.027 176.300 -0.039 0.000 0.984 94 D CA 1.232 55.170 54.000 -0.103 0.000 0.834 94 D CB -0.309 40.470 40.800 -0.035 0.000 0.955 94 D HN 0.311 nan 8.370 nan 0.000 0.465 95 D N -0.166 120.220 120.400 -0.024 0.000 2.085 95 D HA -0.063 4.577 4.640 0.001 0.000 0.199 95 D C 2.373 178.657 176.300 -0.026 0.000 0.981 95 D CA 0.494 54.508 54.000 0.022 0.000 0.834 95 D CB -0.367 40.516 40.800 0.139 0.000 0.992 95 D HN 0.033 nan 8.370 nan 0.000 0.457 96 V N 0.737 120.544 119.914 -0.178 0.000 2.270 96 V HA -0.189 3.932 4.120 0.001 0.000 0.245 96 V C 2.347 178.496 176.094 0.091 0.000 1.043 96 V CA 1.328 63.533 62.300 -0.159 0.000 1.014 96 V CB -0.717 30.819 31.823 -0.480 0.000 0.645 96 V HN 0.168 nan 8.190 nan 0.000 0.447 97 F N 0.510 120.346 119.950 -0.190 0.000 2.134 97 F HA -0.219 4.309 4.527 0.001 0.000 0.299 97 F C 2.691 178.557 175.800 0.110 0.000 1.097 97 F CA 1.460 59.400 58.000 -0.099 0.000 1.264 97 F CB -0.605 38.289 39.000 -0.177 0.000 1.001 97 F HN 0.156 nan 8.300 nan 0.000 0.479 98 T N -0.754 113.953 114.554 0.255 0.000 2.746 98 T HA -0.246 4.105 4.350 0.001 0.000 0.267 98 T C 1.623 176.463 174.700 0.234 0.000 1.039 98 T CA 1.631 63.880 62.100 0.247 0.000 1.142 98 T CB -0.338 68.601 68.868 0.118 0.000 0.866 98 T HN 0.165 nan 8.240 nan 0.000 0.444 99 E N 1.303 121.593 120.200 0.150 0.000 2.204 99 E HA -0.020 4.331 4.350 0.001 0.000 0.195 99 E C 2.136 178.796 176.600 0.099 0.000 0.990 99 E CA 1.177 57.639 56.400 0.104 0.000 0.821 99 E CB -0.806 28.933 29.700 0.065 0.000 0.750 99 E HN 0.463 nan 8.360 nan 0.000 0.477 100 G N -0.700 108.185 108.800 0.142 0.000 2.708 100 G HA2 -0.210 3.751 3.960 0.001 0.000 0.210 100 G HA3 -0.210 3.751 3.960 0.001 0.000 0.210 100 G C 0.207 175.090 174.900 -0.029 0.000 1.141 100 G CA 0.290 45.447 45.100 0.096 0.000 0.788 100 G HN 0.378 nan 8.290 nan 0.000 0.531 101 H N -0.011 118.928 119.070 -0.219 0.000 3.004 101 H HA 0.378 4.935 4.556 0.001 0.000 0.316 101 H C 1.443 176.535 175.328 -0.394 0.000 1.014 101 H CA 0.710 56.312 56.048 -0.744 0.000 1.454 101 H CB 0.419 29.945 29.762 -0.394 0.000 1.472 101 H HN 0.188 nan 8.280 nan 0.000 0.571 102 G N 3.017 111.327 108.800 -0.816 0.000 2.254 102 G HA2 -0.345 3.616 3.960 0.001 0.000 0.225 102 G HA3 -0.345 3.616 3.960 0.001 0.000 0.225 102 G C 1.070 175.815 174.900 -0.257 0.000 1.003 102 G CA 0.931 45.710 45.100 -0.536 0.000 0.622 102 G HN 0.921 nan 8.290 nan 0.000 0.507 103 T N -1.746 112.699 114.554 -0.182 0.000 3.174 103 T HA 0.418 4.769 4.350 0.001 0.000 0.252 103 T C 2.286 176.996 174.700 0.017 0.000 0.984 103 T CA 0.759 62.827 62.100 -0.053 0.000 1.113 103 T CB -0.227 68.633 68.868 -0.014 0.000 1.088 103 T HN 0.239 nan 8.240 nan 0.000 0.442 104 L N 0.322 121.557 121.223 0.020 0.000 2.209 104 L HA 0.327 4.668 4.340 0.001 0.000 0.207 104 L C 0.513 177.485 176.870 0.168 0.000 1.094 104 L CA 0.342 55.231 54.840 0.082 0.000 0.790 104 L CB -0.165 41.905 42.059 0.018 0.000 0.932 104 L HN 0.522 nan 8.230 nan 0.000 0.447 105 Y N -4.448 115.858 120.300 0.010 0.000 2.552 105 Y HA 0.687 5.238 4.550 0.001 0.000 0.337 105 Y C 0.199 176.141 175.900 0.071 0.000 1.094 105 Y CA -1.027 57.089 58.100 0.026 0.000 1.028 105 Y CB 1.102 39.609 38.460 0.079 0.000 1.321 105 Y HN -0.199 nan 8.280 nan 0.000 0.456 106 A N 1.942 124.786 122.820 0.040 0.000 1.924 106 A HA 0.510 4.831 4.320 0.001 0.000 0.211 106 A C 0.615 178.311 177.584 0.188 0.000 1.198 106 A CA 1.280 53.309 52.037 -0.013 0.000 0.657 106 A CB -0.646 18.358 19.000 0.007 0.000 0.852 106 A HN 1.313 nan 8.150 nan 0.000 0.454 119 Y N 0.923 121.238 120.300 0.025 0.000 2.810 119 Y HA 0.207 4.758 4.550 0.001 0.000 0.332 119 Y C 1.214 177.132 175.900 0.030 0.000 1.243 119 Y CA 2.476 60.607 58.100 0.051 0.000 1.537 119 Y CB 0.028 38.542 38.460 0.090 0.000 1.265 119 Y HN 0.860 nan 8.280 nan 0.000 0.572 120 G N 2.724 111.172 108.800 -0.587 0.000 2.176 120 G HA2 -0.287 3.674 3.960 0.001 0.000 0.232 120 G HA3 -0.287 3.674 3.960 0.001 0.000 0.232 120 G C 0.588 175.214 174.900 -0.457 0.000 0.986 120 G CA 0.458 45.240 45.100 -0.530 0.000 0.643 120 G HN 1.329 nan 8.290 nan 0.000 0.522 121 S N -0.417 115.065 115.700 -0.363 0.000 2.568 121 S HA 0.490 4.961 4.470 0.001 0.000 0.232 121 S C 1.718 176.164 174.600 -0.256 0.000 0.975 121 S CA 1.018 59.074 58.200 -0.241 0.000 0.949 121 S CB 0.881 64.009 63.200 -0.121 0.000 0.829 121 S HN 1.360 nan 8.310 nan 0.000 0.479 122 G N 1.068 109.630 108.800 -0.398 0.000 3.181 122 G HA2 0.455 4.416 3.960 0.001 0.000 0.219 122 G HA3 0.455 4.416 3.960 0.001 0.000 0.219 122 G C 0.647 175.433 174.900 -0.189 0.000 1.182 122 G CA -0.120 44.829 45.100 -0.253 0.000 0.791 122 G HN 0.643 nan 8.290 nan 0.000 0.537 123 G N -0.462 108.190 108.800 -0.245 0.000 2.614 123 G HA2 0.360 4.320 3.960 0.001 0.000 0.239 123 G HA3 0.360 4.320 3.960 0.001 0.000 0.239 123 G C 0.562 175.423 174.900 -0.064 0.000 1.240 123 G CA -0.452 44.574 45.100 -0.124 0.000 0.842 123 G HN 0.230 nan 8.290 nan 0.000 0.584 124 L N 0.769 121.987 121.223 -0.009 0.000 2.966 124 L HA 0.152 4.493 4.340 0.001 0.000 0.262 124 L C 1.177 178.025 176.870 -0.036 0.000 1.165 124 L CA 0.009 54.840 54.840 -0.016 0.000 0.978 124 L CB 0.795 42.943 42.059 0.148 0.000 1.337 124 L HN 0.473 nan 8.230 nan 0.000 0.563 125 V N -2.334 117.582 119.914 0.003 0.000 2.887 125 V HA 0.205 4.326 4.120 0.001 0.000 0.370 125 V C 0.447 176.532 176.094 -0.015 0.000 1.322 125 V CA -0.686 61.640 62.300 0.043 0.000 1.267 125 V CB -0.390 31.493 31.823 0.101 0.000 1.344 125 V HN 0.394 nan 8.190 nan 0.000 0.573 126 Q N 0.610 120.378 119.800 -0.052 0.000 2.330 126 Q HA 0.513 4.854 4.340 0.001 0.000 0.279 126 Q C 0.983 176.949 176.000 -0.058 0.000 1.024 126 Q CA 0.727 56.499 55.803 -0.051 0.000 0.900 126 Q CB 0.852 29.554 28.738 -0.059 0.000 1.221 126 Q HN 0.926 nan 8.270 nan 0.000 0.396 127 G N 2.159 110.903 108.800 -0.094 0.000 2.436 127 G HA2 -0.218 3.743 3.960 0.001 0.000 0.204 127 G HA3 -0.218 3.743 3.960 0.001 0.000 0.204 127 G C -0.157 174.519 174.900 -0.372 0.000 1.026 127 G CA -0.171 44.840 45.100 -0.148 0.000 0.658 127 G HN 0.541 nan 8.290 nan 0.000 0.499 128 K N 1.141 121.248 120.400 -0.489 0.000 2.258 128 K HA 0.503 4.824 4.320 0.001 0.000 0.264 128 K C -0.032 176.531 176.600 -0.061 0.000 1.007 128 K CA 0.098 56.161 56.287 -0.375 0.000 0.941 128 K CB 0.562 32.942 32.500 -0.200 0.000 0.966 128 K HN 0.055 nan 8.250 nan 0.000 0.480 129 K N 1.727 122.136 120.400 0.015 0.000 2.281 129 K HA 0.376 4.697 4.320 0.001 0.000 0.242 129 K C -0.635 176.117 176.600 0.253 0.000 0.971 129 K CA -0.682 55.668 56.287 0.104 0.000 0.834 129 K CB 1.562 34.076 32.500 0.023 0.000 1.181 129 K HN 0.620 nan 8.250 nan 0.000 0.435 133 S N 3.477 119.176 115.700 -0.001 0.000 2.733 133 S HA 0.787 5.258 4.470 0.001 0.000 0.307 133 S C -0.943 173.580 174.600 -0.128 0.000 1.127 133 S CA -0.412 57.774 58.200 -0.023 0.000 1.097 133 S CB 0.443 63.608 63.200 -0.058 0.000 1.003 133 S HN 0.479 nan 8.310 nan 0.000 0.477 134 L N 3.464 124.582 121.223 -0.176 0.000 2.322 134 L HA 0.767 5.108 4.340 0.001 0.000 0.269 134 L C 0.068 176.855 176.870 -0.138 0.000 1.012 134 L CA -0.980 53.756 54.840 -0.175 0.000 0.815 134 L CB 2.251 44.171 42.059 -0.231 0.000 1.295 134 L HN 0.641 nan 8.230 nan 0.000 0.438 135 T N -2.519 112.000 114.554 -0.059 0.000 2.879 135 T HA 0.503 4.853 4.350 0.001 0.000 0.290 135 T C -1.305 173.455 174.700 0.100 0.000 0.993 135 T CA -0.590 61.470 62.100 -0.066 0.000 0.975 135 T CB 1.558 70.366 68.868 -0.100 0.000 0.981 135 T HN 0.576 nan 8.240 nan 0.000 0.439 136 W N 4.164 125.406 121.300 -0.097 0.000 3.032 136 W HA 0.390 5.050 4.660 0.001 0.000 0.335 136 W C 0.347 176.871 176.519 0.009 0.000 1.154 136 W CA -1.083 56.270 57.345 0.013 0.000 1.204 136 W CB 2.364 31.888 29.460 0.106 0.000 1.416 136 W HN 0.821 nan 8.180 nan 0.000 0.521 137 N N 2.765 121.658 118.700 0.321 0.000 2.171 137 N HA -0.080 4.660 4.740 0.001 0.000 0.184 137 N C 0.386 176.102 175.510 0.342 0.000 1.021 137 N CA 1.061 54.245 53.050 0.223 0.000 0.854 137 N CB 0.026 38.537 38.487 0.040 0.000 0.994 137 N HN 0.371 nan 8.380 nan 0.000 0.426 138 A N 2.401 125.619 122.820 0.664 0.000 2.466 138 A HA 0.280 4.601 4.320 0.001 0.000 0.238 138 A C -2.064 175.651 177.584 0.218 0.000 1.074 138 A CA -0.874 51.368 52.037 0.342 0.000 0.774 138 A CB -0.114 19.048 19.000 0.270 0.000 1.015 138 A HN 0.355 nan 8.150 nan 0.000 0.498 142 A N 0.799 123.642 122.820 0.039 0.000 2.070 142 A HA 0.084 4.405 4.320 0.001 0.000 0.220 142 A C 1.524 179.089 177.584 -0.032 0.000 1.159 142 A CA 1.272 53.265 52.037 -0.074 0.000 0.656 142 A CB -0.729 18.146 19.000 -0.208 0.000 0.800 142 A HN 0.281 nan 8.150 nan 0.000 0.453 143 F N -0.451 119.573 119.950 0.124 0.000 2.582 143 F HA 0.025 4.552 4.527 0.001 0.000 0.290 143 F C 2.661 178.490 175.800 0.047 0.000 1.115 143 F CA 1.407 59.459 58.000 0.086 0.000 1.445 143 F CB -0.064 38.866 39.000 -0.117 0.000 1.126 143 F HN 0.291 nan 8.300 nan 0.000 0.574 144 T N -3.636 111.044 114.554 0.209 0.000 3.039 144 T HA 0.075 4.425 4.350 0.001 0.000 0.250 144 T C 0.691 175.446 174.700 0.092 0.000 1.052 144 T CA 0.114 62.289 62.100 0.125 0.000 1.125 144 T CB -0.190 68.731 68.868 0.088 0.000 0.908 144 T HN -0.163 nan 8.240 nan 0.000 0.473 145 E N 2.179 122.427 120.200 0.080 0.000 2.217 145 E HA 0.208 4.559 4.350 0.001 0.000 0.279 145 E C 0.599 177.239 176.600 0.066 0.000 1.068 145 E CA -0.075 56.361 56.400 0.059 0.000 0.882 145 E CB 1.287 31.012 29.700 0.042 0.000 1.039 145 E HN 0.497 nan 8.360 nan 0.000 0.418 146 K N 1.573 122.014 120.400 0.068 0.000 2.211 146 K HA -0.182 4.139 4.320 0.001 0.000 0.204 146 K C 0.899 177.553 176.600 0.091 0.000 1.047 146 K CA 1.576 57.913 56.287 0.084 0.000 0.935 146 K CB 0.123 32.663 32.500 0.067 0.000 0.728 146 K HN 0.394 nan 8.250 nan 0.000 0.452 147 D N -0.069 120.369 120.400 0.065 0.000 2.328 147 D HA -0.037 4.603 4.640 0.001 0.000 0.221 147 D C 0.406 176.735 176.300 0.048 0.000 1.072 147 D CA 0.183 54.221 54.000 0.062 0.000 0.850 147 D CB 0.059 40.884 40.800 0.042 0.000 0.922 147 D HN 0.123 nan 8.370 nan 0.000 0.516 148 Q N -1.096 118.722 119.800 0.030 0.000 2.207 148 Q HA 0.246 4.587 4.340 0.001 0.000 0.237 148 Q C 0.322 176.267 176.000 -0.091 0.000 0.998 148 Q CA -1.053 54.744 55.803 -0.011 0.000 0.951 148 Q CB 0.847 29.576 28.738 -0.015 0.000 1.213 148 Q HN -0.048 nan 8.270 nan 0.000 0.499 149 F N 0.475 120.205 119.950 -0.365 0.000 2.082 149 F HA -0.271 4.257 4.527 0.001 0.000 0.298 149 F C 1.097 176.390 175.800 -0.846 0.000 1.091 149 F CA 1.829 59.452 58.000 -0.629 0.000 1.230 149 F CB -0.027 38.480 39.000 -0.823 0.000 0.983 149 F HN 0.466 nan 8.300 nan 0.000 0.485 150 F N -0.665 119.044 119.950 -0.401 0.000 2.645 150 F HA 0.146 4.674 4.527 0.001 0.000 0.300 150 F C 0.600 176.219 175.800 -0.300 0.000 1.115 150 F CA 0.049 57.771 58.000 -0.464 0.000 1.355 150 F CB -0.580 38.244 39.000 -0.292 0.000 1.026 150 F HN 0.038 nan 8.300 nan 0.000 0.536 151 H N -0.833 118.260 119.070 0.038 0.000 2.822 151 H HA -0.217 4.340 4.556 0.001 0.000 0.295 151 H C 1.756 177.124 175.328 0.067 0.000 1.151 151 H CA 0.565 56.635 56.048 0.036 0.000 1.151 151 H CB -1.810 27.962 29.762 0.016 0.000 1.343 151 H HN 0.568 nan 8.280 nan 0.000 0.382 152 G N -0.612 108.285 108.800 0.161 0.000 2.203 152 G HA2 -0.364 3.597 3.960 0.001 0.000 0.263 152 G HA3 -0.364 3.597 3.960 0.001 0.000 0.263 152 G C 1.230 176.212 174.900 0.137 0.000 1.012 152 G CA 1.454 46.638 45.100 0.141 0.000 0.749 152 G HN 1.024 nan 8.290 nan 0.000 0.512 153 V N -2.304 117.705 119.914 0.158 0.000 2.970 153 V HA 0.475 4.596 4.120 0.001 0.000 0.260 153 V C 1.732 177.886 176.094 0.100 0.000 1.100 153 V CA 1.145 63.518 62.300 0.122 0.000 1.122 153 V CB -0.842 31.055 31.823 0.125 0.000 0.721 153 V HN 2.394 nan 8.190 nan 0.000 0.483 154 G N -0.700 108.180 108.800 0.134 0.000 2.746 154 G HA2 -0.131 3.830 3.960 0.001 0.000 0.685 154 G HA3 -0.131 3.830 3.960 0.001 0.000 0.685 154 G C -0.003 174.909 174.900 0.018 0.000 1.350 154 G CA -0.393 44.759 45.100 0.088 0.000 0.837 154 G HN 0.612 nan 8.290 nan 0.000 0.564 155 V N 0.498 120.273 119.914 -0.232 0.000 2.252 155 V HA -0.198 3.923 4.120 0.001 0.000 0.249 155 V C 2.606 178.665 176.094 -0.058 0.000 1.056 155 V CA 2.859 64.870 62.300 -0.481 0.000 1.022 155 V CB -0.578 30.878 31.823 -0.611 0.000 0.641 155 V HN 0.788 nan 8.190 nan 0.000 0.445 156 D N 0.293 120.706 120.400 0.021 0.000 2.218 156 D HA -0.101 4.539 4.640 0.001 0.000 0.204 156 D C 2.131 178.554 176.300 0.203 0.000 0.976 156 D CA 1.508 55.632 54.000 0.206 0.000 0.853 156 D CB -0.341 40.517 40.800 0.097 0.000 0.939 156 D HN 0.528 nan 8.370 nan 0.000 0.481 157 G N 0.833 109.696 108.800 0.104 0.000 2.404 157 G HA2 -0.181 3.780 3.960 0.001 0.000 0.215 157 G HA3 -0.181 3.780 3.960 0.001 0.000 0.215 157 G C 1.871 176.824 174.900 0.088 0.000 1.174 157 G CA 0.403 45.560 45.100 0.095 0.000 0.780 157 G HN 0.221 nan 8.290 nan 0.000 0.537 158 V N -0.375 119.555 119.914 0.027 0.000 2.490 158 V HA -0.125 3.996 4.120 0.001 0.000 0.250 158 V C 1.971 178.018 176.094 -0.079 0.000 1.061 158 V CA 1.164 63.408 62.300 -0.093 0.000 1.064 158 V CB -0.573 31.069 31.823 -0.301 0.000 0.670 158 V HN 0.462 nan 8.190 nan 0.000 0.461 159 Y N -0.704 119.638 120.300 0.071 0.000 2.495 159 Y HA 0.195 4.746 4.550 0.001 0.000 0.293 159 Y C 1.839 177.887 175.900 0.246 0.000 1.186 159 Y CA -0.139 58.026 58.100 0.108 0.000 1.266 159 Y CB 0.152 38.593 38.460 -0.032 0.000 1.101 159 Y HN 0.109 nan 8.280 nan 0.000 0.517 160 L N 2.532 123.948 121.223 0.321 0.000 2.013 160 L HA -0.166 4.174 4.340 0.001 0.000 0.212 160 L C -0.631 176.392 176.870 0.255 0.000 1.073 160 L CA 2.247 57.269 54.840 0.304 0.000 0.753 160 L CB -1.512 40.651 42.059 0.174 0.000 0.890 160 L HN 0.143 nan 8.230 nan 0.000 0.432 161 P HA -0.236 nan 4.420 nan 0.000 0.217 161 P C 1.870 179.225 177.300 0.092 0.000 1.150 161 P CA 1.421 64.585 63.100 0.107 0.000 0.832 161 P CB -0.327 31.408 31.700 0.058 0.000 0.787 162 F N 0.386 120.336 119.950 -0.000 0.000 2.113 162 F HA -0.180 4.348 4.527 0.001 0.000 0.297 162 F C 2.595 178.335 175.800 -0.100 0.000 1.103 162 F CA 1.731 59.670 58.000 -0.103 0.000 1.248 162 F CB -0.776 38.189 39.000 -0.059 0.000 0.999 162 F HN -0.064 nan 8.300 nan 0.000 0.475 163 H N -0.187 119.067 119.070 0.307 0.000 2.319 163 H HA -0.163 4.394 4.556 0.001 0.000 0.299 163 H C 2.130 177.502 175.328 0.074 0.000 1.092 163 H CA 1.804 58.015 56.048 0.272 0.000 1.302 163 H CB -0.015 29.957 29.762 0.350 0.000 1.373 163 H HN -0.028 nan 8.280 nan 0.000 0.497 164 K N 0.435 120.967 120.400 0.221 0.000 2.147 164 K HA -0.026 4.295 4.320 0.001 0.000 0.205 164 K C 2.319 178.961 176.600 0.069 0.000 1.049 164 K CA 0.902 57.279 56.287 0.150 0.000 0.936 164 K CB -0.427 32.169 32.500 0.161 0.000 0.722 164 K HN 0.315 nan 8.250 nan 0.000 0.446 165 A N 1.751 124.538 122.820 -0.055 0.000 1.908 165 A HA -0.219 4.102 4.320 0.001 0.000 0.218 165 A C 1.972 179.579 177.584 0.038 0.000 1.181 165 A CA 2.025 54.008 52.037 -0.089 0.000 0.627 165 A CB -0.684 18.123 19.000 -0.322 0.000 0.818 165 A HN 0.382 nan 8.150 nan 0.000 0.445 166 N N -0.407 118.213 118.700 -0.133 0.000 2.188 166 N HA -0.114 4.626 4.740 0.001 0.000 0.184 166 N C 1.873 177.295 175.510 -0.148 0.000 1.018 166 N CA 1.411 54.329 53.050 -0.220 0.000 0.858 166 N CB -0.231 37.719 38.487 -0.895 0.000 0.989 166 N HN 0.621 nan 8.380 nan 0.000 0.426 167 Q N -0.812 118.956 119.800 -0.054 0.000 2.364 167 Q HA -0.055 4.286 4.340 0.001 0.000 0.207 167 Q C 1.215 177.250 176.000 0.059 0.000 0.970 167 Q CA 0.531 56.380 55.803 0.077 0.000 0.888 167 Q CB -0.070 28.761 28.738 0.156 0.000 0.951 167 Q HN 0.401 nan 8.270 nan 0.000 0.469 168 F N 0.492 120.381 119.950 -0.100 0.000 2.216 168 F HA -0.178 4.349 4.527 0.001 0.000 0.300 168 F C 1.324 177.029 175.800 -0.159 0.000 1.085 168 F CA 0.846 58.751 58.000 -0.158 0.000 1.326 168 F CB 0.242 39.110 39.000 -0.219 0.000 1.027 168 F HN 0.048 nan 8.300 nan 0.000 0.497 169 L N 0.171 121.385 121.223 -0.015 0.000 2.552 169 L HA 0.265 4.606 4.340 0.001 0.000 0.227 169 L C 1.176 178.014 176.870 -0.052 0.000 1.146 169 L CA 0.914 55.718 54.840 -0.060 0.000 0.858 169 L CB -1.274 40.681 42.059 -0.173 0.000 0.969 169 L HN 0.325 nan 8.230 nan 0.000 0.451 173 P HA 0.287 nan 4.420 nan 0.000 0.279 173 P C -0.671 176.450 177.300 -0.298 0.000 1.239 173 P CA -0.323 62.407 63.100 -0.617 0.000 0.789 173 P CB 0.965 32.466 31.700 -0.333 0.000 0.933 174 L N 3.766 124.825 121.223 -0.274 0.000 2.313 174 L HA 0.489 4.830 4.340 0.001 0.000 0.268 174 L C -2.036 174.803 176.870 -0.052 0.000 1.010 174 L CA -2.655 52.095 54.840 -0.150 0.000 0.814 174 L CB 1.099 43.074 42.059 -0.140 0.000 1.304 174 L HN 0.193 nan 8.230 nan 0.000 0.441 175 P HA 0.002 nan 4.420 nan 0.000 0.261 175 P C -0.673 176.789 177.300 0.269 0.000 1.183 175 P CA 0.195 63.350 63.100 0.091 0.000 0.761 175 P CB 0.238 31.962 31.700 0.040 0.000 0.785 176 T N 3.929 118.592 114.554 0.182 0.000 2.930 176 T HA 0.230 4.581 4.350 0.001 0.000 0.306 176 T C -0.232 174.513 174.700 0.074 0.000 1.045 176 T CA 0.411 62.582 62.100 0.119 0.000 1.134 176 T CB -0.082 68.791 68.868 0.009 0.000 0.961 176 T HN 0.188 nan 8.240 nan 0.000 0.545 177 F N 3.774 123.590 119.950 -0.224 0.000 2.508 177 F HA 0.785 5.313 4.527 0.001 0.000 0.325 177 F C -0.794 174.825 175.800 -0.302 0.000 1.090 177 F CA -1.245 56.513 58.000 -0.403 0.000 0.945 177 F CB 0.931 39.541 39.000 -0.650 0.000 1.156 177 F HN 0.506 nan 8.300 nan 0.000 0.463 178 I N 4.350 124.200 120.570 -1.200 0.000 2.752 178 I HA 0.702 4.873 4.170 0.001 0.000 0.295 178 I C -1.764 173.818 176.117 -0.891 0.000 1.219 178 I CA -0.745 60.065 61.300 -0.816 0.000 1.030 178 I CB 1.994 39.673 38.000 -0.535 0.000 1.259 178 I HN 0.800 nan 8.210 nan 0.000 0.423 179 A N 5.537 128.016 122.820 -0.569 0.000 2.267 179 A HA 0.636 4.956 4.320 0.001 0.000 0.315 179 A C -1.025 176.358 177.584 -0.335 0.000 1.297 179 A CA -0.528 51.178 52.037 -0.552 0.000 0.865 179 A CB 0.220 18.673 19.000 -0.912 0.000 1.165 179 A HN 0.803 nan 8.150 nan 0.000 0.513 180 N N 1.156 119.765 118.700 -0.151 0.000 2.476 180 N HA 0.354 5.095 4.740 0.001 0.000 0.275 180 N C -0.211 175.355 175.510 0.094 0.000 1.190 180 N CA -0.290 52.767 53.050 0.010 0.000 0.977 180 N CB 0.569 39.072 38.487 0.027 0.000 1.200 180 N HN 0.637 nan 8.380 nan 0.000 0.515 181 D N 0.216 120.703 120.400 0.145 0.000 2.692 181 D HA -0.135 4.505 4.640 0.001 0.000 0.233 181 D C 0.697 177.089 176.300 0.152 0.000 1.172 181 D CA 0.315 54.401 54.000 0.144 0.000 0.636 181 D CB -0.427 40.449 40.800 0.125 0.000 1.028 181 D HN 0.407 nan 8.370 nan 0.000 0.419 182 V N -2.526 117.449 119.914 0.101 0.000 3.444 182 V HA -0.099 4.022 4.120 0.001 0.000 0.271 182 V C 1.973 178.132 176.094 0.108 0.000 1.188 182 V CA 0.388 62.751 62.300 0.105 0.000 1.168 182 V CB -0.123 31.656 31.823 -0.073 0.000 0.810 182 V HN 0.247 nan 8.190 nan 0.000 0.500 183 I N -0.294 120.322 120.570 0.078 0.000 2.834 183 I HA 0.216 4.387 4.170 0.001 0.000 0.239 183 I C 1.637 177.783 176.117 0.049 0.000 1.073 183 I CA 0.534 61.862 61.300 0.047 0.000 1.459 183 I CB -0.745 37.261 38.000 0.012 0.000 1.288 183 I HN 0.294 nan 8.210 nan 0.000 0.455 187 D N 0.485 120.848 120.400 -0.062 0.000 3.785 187 D HA 0.038 4.679 4.640 0.001 0.000 0.241 187 D C 0.708 176.748 176.300 -0.433 0.000 1.488 187 D CA 0.103 53.902 54.000 -0.334 0.000 0.912 187 D CB 0.552 41.041 40.800 -0.518 0.000 1.418 187 D HN 0.021 nan 8.370 nan 0.000 0.749 188 V N 1.300 121.196 119.914 -0.031 0.000 2.252 188 V HA -0.182 3.939 4.120 0.001 0.000 0.249 188 V C -0.711 175.407 176.094 0.039 0.000 1.056 188 V CA 1.890 64.262 62.300 0.120 0.000 1.022 188 V CB -1.182 30.711 31.823 0.118 0.000 0.641 188 V HN 0.343 nan 8.190 nan 0.000 0.445 189 P HA -0.192 nan 4.420 nan 0.000 0.216 189 P C 1.802 179.090 177.300 -0.019 0.000 1.153 189 P CA 1.639 64.736 63.100 -0.006 0.000 0.858 189 P CB -0.109 31.578 31.700 -0.020 0.000 0.789 190 R N -1.357 119.069 120.500 -0.124 0.000 2.066 190 R HA -0.165 4.175 4.340 0.001 0.000 0.232 190 R C 2.120 178.425 176.300 0.008 0.000 1.131 190 R CA 1.514 57.539 56.100 -0.125 0.000 0.955 190 R CB -0.727 29.404 30.300 -0.283 0.000 0.851 190 R HN 0.131 nan 8.270 nan 0.000 0.432 191 Y N 0.592 120.968 120.300 0.127 0.000 2.181 191 Y HA -0.120 4.431 4.550 0.001 0.000 0.288 191 Y C 2.568 178.589 175.900 0.203 0.000 1.146 191 Y CA 1.528 59.748 58.100 0.200 0.000 1.164 191 Y CB -0.960 37.591 38.460 0.151 0.000 0.982 191 Y HN 0.078 nan 8.280 nan 0.000 0.515 192 T N -0.343 114.372 114.554 0.267 0.000 2.674 192 T HA -0.217 4.134 4.350 0.001 0.000 0.265 192 T C 1.801 176.591 174.700 0.150 0.000 1.039 192 T CA 1.784 63.997 62.100 0.187 0.000 1.150 192 T CB -0.273 68.667 68.868 0.121 0.000 0.864 192 T HN 0.208 nan 8.240 nan 0.000 0.427 193 E N 1.059 121.332 120.200 0.122 0.000 2.051 193 E HA -0.124 4.226 4.350 0.001 0.000 0.192 193 E C 2.204 178.882 176.600 0.130 0.000 0.991 193 E CA 1.298 57.754 56.400 0.093 0.000 0.799 193 E CB -0.111 29.631 29.700 0.069 0.000 0.748 193 E HN 0.550 nan 8.360 nan 0.000 0.449 194 E N -1.058 119.271 120.200 0.215 0.000 2.085 194 E HA -0.226 4.124 4.350 0.001 0.000 0.194 194 E C 1.784 178.570 176.600 0.310 0.000 0.994 194 E CA 1.163 57.760 56.400 0.328 0.000 0.801 194 E CB -0.253 29.737 29.700 0.483 0.000 0.743 194 E HN 0.338 nan 8.360 nan 0.000 0.453 195 Y N 1.450 121.670 120.300 -0.134 0.000 2.220 195 Y HA -0.083 4.468 4.550 0.001 0.000 0.291 195 Y C 2.277 178.009 175.900 -0.280 0.000 1.129 195 Y CA 1.288 58.929 58.100 -0.765 0.000 1.161 195 Y CB -0.096 37.829 38.460 -0.891 0.000 0.997 195 Y HN -0.185 nan 8.280 nan 0.000 0.522 196 R N 0.549 120.962 120.500 -0.145 0.000 2.081 196 R HA -0.171 4.170 4.340 0.001 0.000 0.235 196 R C 2.146 178.393 176.300 -0.089 0.000 1.131 196 R CA 1.894 57.895 56.100 -0.165 0.000 0.960 196 R CB -0.070 30.193 30.300 -0.061 0.000 0.856 196 R HN 0.311 nan 8.270 nan 0.000 0.436 197 K N -0.841 119.560 120.400 0.000 0.000 2.097 197 K HA -0.196 4.124 4.320 0.001 0.000 0.206 197 K C 2.193 178.822 176.600 0.048 0.000 1.049 197 K CA 1.316 57.623 56.287 0.034 0.000 0.933 197 K CB -0.436 32.109 32.500 0.075 0.000 0.717 197 K HN 0.367 nan 8.250 nan 0.000 0.442 198 H N 1.530 120.590 119.070 -0.018 0.000 2.319 198 H HA -0.090 4.467 4.556 0.001 0.000 0.299 198 H C 1.964 177.270 175.328 -0.037 0.000 1.092 198 H CA 1.524 57.585 56.048 0.021 0.000 1.302 198 H CB -0.008 29.823 29.762 0.115 0.000 1.373 198 H HN 0.107 nan 8.280 nan 0.000 0.497 199 L N 0.005 121.217 121.223 -0.018 0.000 2.056 199 L HA -0.143 4.197 4.340 0.001 0.000 0.207 199 L C 2.965 179.887 176.870 0.087 0.000 1.078 199 L CA 0.826 55.689 54.840 0.040 0.000 0.749 199 L CB -0.375 41.553 42.059 -0.219 0.000 0.901 199 L HN 0.091 nan 8.230 nan 0.000 0.433 200 V N -0.405 119.510 119.914 0.002 0.000 2.427 200 V HA -0.208 3.913 4.120 0.001 0.000 0.248 200 V C 2.475 178.561 176.094 -0.013 0.000 1.051 200 V CA 1.484 63.795 62.300 0.018 0.000 1.048 200 V CB -0.452 31.371 31.823 -0.001 0.000 0.666 200 V HN 0.423 nan 8.190 nan 0.000 0.456 201 E N -0.299 119.863 120.200 -0.063 0.000 2.204 201 E HA -0.078 4.273 4.350 0.001 0.000 0.194 201 E C 2.045 178.539 176.600 -0.178 0.000 0.989 201 E CA 1.136 57.473 56.400 -0.105 0.000 0.824 201 E CB 0.034 29.666 29.700 -0.114 0.000 0.756 201 E HN 0.590 nan 8.360 nan 0.000 0.477 202 I N -1.166 119.249 120.570 -0.258 0.000 2.810 202 I HA -0.064 4.107 4.170 0.001 0.000 0.262 202 I C 1.171 176.945 176.117 -0.571 0.000 1.131 202 I CA 0.454 61.463 61.300 -0.485 0.000 1.453 202 I CB 0.123 37.679 38.000 -0.740 0.000 1.161 202 I HN -0.071 nan 8.210 nan 0.000 0.444 203 F N 0.872 120.756 119.950 -0.110 0.000 2.653 203 F HA 0.356 4.884 4.527 0.002 0.000 0.304 203 F C 1.354 177.196 175.800 0.070 0.000 1.092 203 F CA -0.433 57.518 58.000 -0.080 0.000 1.279 203 F CB -0.136 38.724 39.000 -0.233 0.000 1.044 203 F HN -0.127 nan 8.300 nan 0.000 0.564 204 G N 0.000 108.881 108.800 0.135 0.000 5.446 204 G HA2 0.000 3.961 3.960 0.001 0.000 0.244 204 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 204 G CA 0.000 45.162 45.100 0.103 0.000 0.502 204 G HN 0.000 nan 8.290 nan 0.000 0.925