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 2idc_1_A DATA FIRST_RESID 1 DATA SEQUENCE ASIVSLLGIK VLNNPAKFTD PYEFEITFEC LESLKHDLEW KLTYVGSSRS DATA SEQUENCE LDHDQELDSI LVGPVPVGVN KFVFSADPPS AELIPASELV SVTVILLSCS DATA SEQUENCE YDGREFVRVG YYVNNEYDEE ELRENPPAKV QVDHIVRNIL AEKPRVTRFN DATA SEQUENCE IVWDNAAXXX XXXXKEIKLA RRLR 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.568 177.584 -0.026 0.000 1.274 1 A CA 0.000 52.086 52.037 0.082 0.000 0.836 1 A CB 0.000 18.987 19.000 -0.021 0.000 0.831 2 S N 1.100 116.762 115.700 -0.063 0.000 2.462 2 S HA 0.509 5.003 4.470 0.040 0.000 0.294 2 S C 1.047 175.317 174.600 -0.549 0.000 1.144 2 S CA -0.583 57.539 58.200 -0.130 0.000 1.088 2 S CB 0.798 64.025 63.200 0.044 0.000 1.009 2 S HN 0.262 nan 8.310 nan 0.000 0.484 3 I N 2.663 122.413 120.570 -1.366 0.000 2.480 3 I HA 0.075 4.269 4.170 0.040 0.000 0.251 3 I C 0.575 176.146 176.117 -0.910 0.000 1.124 3 I CA 0.991 61.564 61.300 -1.212 0.000 1.444 3 I CB -0.478 36.580 38.000 -1.571 0.000 1.098 3 I HN 0.267 nan 8.210 nan 0.000 0.428 4 V N 0.843 120.090 119.914 -1.112 0.000 2.495 4 V HA 0.450 4.594 4.120 0.040 0.000 0.298 4 V C -0.245 175.811 176.094 -0.064 0.000 1.031 4 V CA -0.403 61.646 62.300 -0.418 0.000 0.871 4 V CB 1.930 33.532 31.823 -0.368 0.000 0.988 4 V HN 0.131 nan 8.190 nan 0.000 0.432 5 S N 3.994 119.786 115.700 0.153 0.000 2.538 5 S HA 0.625 5.119 4.470 0.040 0.000 0.288 5 S C -0.768 174.038 174.600 0.344 0.000 1.108 5 S CA -0.520 57.821 58.200 0.235 0.000 0.971 5 S CB 1.859 65.135 63.200 0.126 0.000 1.041 5 S HN 0.664 nan 8.310 nan 0.000 0.483 6 L N 3.687 125.114 121.223 0.339 0.000 2.410 6 L HA 0.364 4.728 4.340 0.040 0.000 0.273 6 L C 0.250 177.256 176.870 0.227 0.000 1.152 6 L CA 0.502 55.547 54.840 0.343 0.000 0.855 6 L CB 0.008 42.230 42.059 0.273 0.000 1.129 6 L HN 0.815 nan 8.230 nan 0.000 0.463 7 L N 4.142 125.496 121.223 0.218 0.000 2.500 7 L HA 0.491 4.855 4.340 0.040 0.000 0.219 7 L C 0.885 177.816 176.870 0.102 0.000 1.057 7 L CA 0.393 55.313 54.840 0.134 0.000 0.854 7 L CB 0.071 42.196 42.059 0.110 0.000 1.078 7 L HN 0.820 nan 8.230 nan 0.000 0.480 8 G N 0.035 108.902 108.800 0.112 0.000 2.579 8 G HA2 0.510 4.494 3.960 0.040 0.000 0.292 8 G HA3 0.510 4.494 3.960 0.040 0.000 0.292 8 G C -2.112 172.836 174.900 0.080 0.000 1.484 8 G CA -0.301 44.849 45.100 0.083 0.000 0.813 8 G HN -0.100 nan 8.290 nan 0.000 0.515 9 I N -0.008 120.616 120.570 0.090 0.000 2.607 9 I HA 0.707 4.901 4.170 0.040 0.000 0.290 9 I C -1.241 174.959 176.117 0.139 0.000 1.129 9 I CA -0.954 60.411 61.300 0.109 0.000 1.042 9 I CB 2.067 40.154 38.000 0.146 0.000 1.242 9 I HN 0.459 nan 8.210 nan 0.000 0.421 10 K N 6.802 127.272 120.400 0.115 0.000 2.413 10 K HA 0.558 4.902 4.320 0.040 0.000 0.257 10 K C -1.568 175.072 176.600 0.067 0.000 0.946 10 K CA -0.631 55.702 56.287 0.076 0.000 0.823 10 K CB 1.885 34.399 32.500 0.024 0.000 1.109 10 K HN 0.471 nan 8.250 nan 0.000 0.427 11 V N 6.283 126.199 119.914 0.003 0.000 2.455 11 V HA 0.192 4.336 4.120 0.040 0.000 0.273 11 V C 0.245 176.219 176.094 -0.200 0.000 1.045 11 V CA -0.375 61.807 62.300 -0.195 0.000 0.976 11 V CB 0.503 32.169 31.823 -0.262 0.000 0.993 11 V HN 0.676 nan 8.190 nan 0.000 0.475 12 L N 4.394 125.458 121.223 -0.265 0.000 2.387 12 L HA 0.569 4.933 4.340 0.040 0.000 0.266 12 L C 0.582 177.331 176.870 -0.202 0.000 1.059 12 L CA -0.915 53.816 54.840 -0.183 0.000 0.801 12 L CB 0.661 42.633 42.059 -0.146 0.000 1.223 12 L HN 0.639 nan 8.230 nan 0.000 0.456 13 N N 1.859 120.471 118.700 -0.146 0.000 2.671 13 N HA -0.237 4.527 4.740 0.040 0.000 0.261 13 N C -1.070 174.340 175.510 -0.166 0.000 1.053 13 N CA 0.652 53.616 53.050 -0.144 0.000 0.732 13 N CB -1.275 37.121 38.487 -0.151 0.000 0.887 13 N HN 0.706 nan 8.380 nan 0.000 0.546 14 N N 0.245 118.864 118.700 -0.134 0.000 2.478 14 N HA 0.490 5.254 4.740 0.040 0.000 0.291 14 N C -2.516 172.947 175.510 -0.077 0.000 1.090 14 N CA -1.156 51.819 53.050 -0.124 0.000 0.911 14 N CB 1.350 39.752 38.487 -0.142 0.000 1.546 14 N HN -0.100 nan 8.380 nan 0.000 0.500 15 P HA 0.581 nan 4.420 nan 0.000 0.274 15 P C -1.193 176.057 177.300 -0.084 0.000 1.264 15 P CA -0.557 62.506 63.100 -0.061 0.000 0.795 15 P CB 0.639 32.322 31.700 -0.028 0.000 1.064 16 A N -0.861 121.905 122.820 -0.090 0.000 2.581 16 A HA 0.517 4.861 4.320 0.040 0.000 0.290 16 A C -1.109 176.428 177.584 -0.078 0.000 1.119 16 A CA -0.847 51.122 52.037 -0.113 0.000 0.670 16 A CB 0.789 19.667 19.000 -0.203 0.000 1.280 16 A HN 0.424 nan 8.150 nan 0.000 0.425 17 K N -0.227 120.128 120.400 -0.074 0.000 2.202 17 K HA 0.286 4.630 4.320 0.040 0.000 0.264 17 K C 0.496 177.086 176.600 -0.018 0.000 1.010 17 K CA -0.197 56.079 56.287 -0.018 0.000 0.940 17 K CB 0.495 32.986 32.500 -0.015 0.000 0.983 17 K HN 0.593 nan 8.250 nan 0.000 0.475 18 F N 1.810 121.711 119.950 -0.080 0.000 2.154 18 F HA -0.255 4.313 4.527 0.068 0.000 0.301 18 F C 2.097 177.840 175.800 -0.095 0.000 1.087 18 F CA 2.125 60.081 58.000 -0.074 0.000 1.274 18 F CB -0.035 38.940 39.000 -0.043 0.000 1.009 18 F HN 0.646 nan 8.300 nan 0.000 0.485 19 T N -2.655 111.957 114.554 0.097 0.000 3.129 19 T HA 0.070 4.444 4.350 0.040 0.000 0.251 19 T C 0.337 174.990 174.700 -0.078 0.000 1.117 19 T CA -0.246 61.868 62.100 0.022 0.000 1.034 19 T CB -0.561 68.354 68.868 0.078 0.000 0.968 19 T HN -0.004 nan 8.240 nan 0.000 0.526 20 D N 3.148 123.460 120.400 -0.146 0.000 2.329 20 D HA 0.351 5.015 4.640 0.040 0.000 0.246 20 D C -2.456 173.699 176.300 -0.243 0.000 1.111 20 D CA -1.905 51.991 54.000 -0.174 0.000 0.941 20 D CB 0.929 41.616 40.800 -0.187 0.000 1.169 20 D HN 0.161 nan 8.370 nan 0.000 0.441 21 P HA 0.080 nan 4.420 nan 0.000 0.272 21 P C -0.711 176.459 177.300 -0.218 0.000 1.230 21 P CA 0.032 63.065 63.100 -0.113 0.000 0.788 21 P CB 0.240 31.901 31.700 -0.065 0.000 0.949 22 Y N 0.221 120.474 120.300 -0.079 0.000 2.304 22 Y HA 0.315 4.889 4.550 0.039 0.000 0.328 22 Y C 1.037 176.835 175.900 -0.170 0.000 1.123 22 Y CA 0.377 58.399 58.100 -0.130 0.000 1.218 22 Y CB 0.948 39.448 38.460 0.066 0.000 1.207 22 Y HN 0.292 nan 8.280 nan 0.000 0.495 23 E N 3.303 123.336 120.200 -0.279 0.000 2.246 23 E HA 0.432 4.806 4.350 0.040 0.000 0.266 23 E C -1.746 174.563 176.600 -0.485 0.000 0.880 23 E CA -0.646 55.617 56.400 -0.227 0.000 0.762 23 E CB 1.604 31.208 29.700 -0.160 0.000 1.180 23 E HN 0.384 nan 8.360 nan 0.000 0.416 24 F N 1.270 121.253 119.950 0.055 0.000 2.529 24 F HA 0.258 4.809 4.527 0.040 0.000 0.320 24 F C 0.190 175.897 175.800 -0.155 0.000 1.118 24 F CA -0.840 57.134 58.000 -0.043 0.000 0.915 24 F CB 1.852 40.815 39.000 -0.062 0.000 1.161 24 F HN 0.315 nan 8.300 nan 0.000 0.445 25 E N 4.624 124.827 120.200 0.005 0.000 2.115 25 E HA 0.505 4.879 4.350 0.040 0.000 0.282 25 E C -1.193 175.321 176.600 -0.143 0.000 0.987 25 E CA -0.259 56.078 56.400 -0.105 0.000 0.797 25 E CB 0.763 30.428 29.700 -0.058 0.000 1.086 25 E HN 0.601 nan 8.360 nan 0.000 0.397 26 I N 3.531 123.883 120.570 -0.364 0.000 2.404 26 I HA 0.247 4.441 4.170 0.040 0.000 0.293 26 I C -0.291 175.768 176.117 -0.095 0.000 0.992 26 I CA -0.632 60.475 61.300 -0.323 0.000 1.149 26 I CB 2.227 39.772 38.000 -0.759 0.000 1.315 26 I HN 0.397 nan 8.210 nan 0.000 0.446 27 T N 6.525 121.112 114.554 0.055 0.000 2.792 27 T HA 0.631 5.005 4.350 0.040 0.000 0.280 27 T C -0.668 174.186 174.700 0.257 0.000 0.990 27 T CA -0.416 61.740 62.100 0.094 0.000 0.960 27 T CB 0.709 69.603 68.868 0.043 0.000 0.939 27 T HN 0.393 nan 8.240 nan 0.000 0.439 28 F N 0.302 120.373 119.950 0.201 0.000 2.603 28 F HA 0.840 5.390 4.527 0.040 0.000 0.317 28 F C -0.448 175.451 175.800 0.164 0.000 1.066 28 F CA -1.435 56.714 58.000 0.247 0.000 0.941 28 F CB 1.474 40.739 39.000 0.442 0.000 1.291 28 F HN 0.429 nan 8.300 nan 0.000 0.472 29 E N 1.234 121.612 120.200 0.297 0.000 2.191 29 E HA 0.533 4.907 4.350 0.040 0.000 0.274 29 E C -1.775 174.950 176.600 0.208 0.000 0.948 29 E CA -0.839 55.641 56.400 0.132 0.000 0.802 29 E CB 1.783 31.524 29.700 0.068 0.000 1.137 29 E HN 0.959 nan 8.360 nan 0.000 0.397 30 C N 6.097 125.460 119.300 0.107 0.000 2.369 30 C HA 0.455 4.939 4.460 0.040 0.000 0.322 30 C C 0.791 175.743 174.990 -0.063 0.000 1.258 30 C CA -0.519 58.520 59.018 0.034 0.000 1.487 30 C CB -0.524 27.296 27.740 0.133 0.000 2.165 30 C HN 0.985 nan 8.230 nan 0.000 0.483 31 L N 3.152 124.282 121.223 -0.154 0.000 2.416 31 L HA 0.354 4.718 4.340 0.040 0.000 0.216 31 L C 0.943 177.732 176.870 -0.135 0.000 1.098 31 L CA 0.773 55.528 54.840 -0.142 0.000 0.840 31 L CB -0.134 41.822 42.059 -0.171 0.000 0.981 31 L HN 0.719 nan 8.230 nan 0.000 0.462 32 E N -1.365 118.736 120.200 -0.166 0.000 2.433 32 E HA 0.306 4.680 4.350 0.040 0.000 0.278 32 E C -1.036 175.500 176.600 -0.107 0.000 0.976 32 E CA -0.628 55.695 56.400 -0.129 0.000 0.793 32 E CB 2.014 31.622 29.700 -0.153 0.000 1.311 32 E HN -0.196 nan 8.360 nan 0.000 0.460 33 S N 1.013 116.676 115.700 -0.063 0.000 2.562 33 S HA 0.235 4.729 4.470 0.040 0.000 0.281 33 S C -0.277 174.304 174.600 -0.032 0.000 1.333 33 S CA -0.106 58.075 58.200 -0.033 0.000 1.052 33 S CB 0.134 63.325 63.200 -0.016 0.000 0.884 33 S HN 0.217 nan 8.310 nan 0.000 0.506 34 L N 3.162 124.389 121.223 0.007 0.000 2.333 34 L HA 0.443 4.807 4.340 0.040 0.000 0.269 34 L C 1.100 178.020 176.870 0.083 0.000 1.010 34 L CA -0.750 54.130 54.840 0.067 0.000 0.818 34 L CB 1.469 43.589 42.059 0.100 0.000 1.306 34 L HN 0.605 nan 8.230 nan 0.000 0.430 35 K N 0.068 120.499 120.400 0.051 0.000 2.097 35 K HA 0.011 4.355 4.320 0.040 0.000 0.205 35 K C 0.221 176.641 176.600 -0.301 0.000 1.050 35 K CA 0.919 57.078 56.287 -0.214 0.000 0.938 35 K CB 0.064 32.268 32.500 -0.494 0.000 0.718 35 K HN 0.426 nan 8.250 nan 0.000 0.442 36 H N 0.159 119.369 119.070 0.234 0.000 2.737 36 H HA 0.214 4.794 4.556 0.040 0.000 0.358 36 H C -0.530 174.913 175.328 0.193 0.000 1.187 36 H CA -0.906 55.177 56.048 0.058 0.000 1.221 36 H CB 1.078 30.628 29.762 -0.354 0.000 1.799 36 H HN -0.057 nan 8.280 nan 0.000 0.568 37 D N 0.683 121.216 120.400 0.220 0.000 2.358 37 D HA 0.170 4.834 4.640 0.040 0.000 0.244 37 D C 0.441 176.885 176.300 0.241 0.000 1.163 37 D CA -0.277 53.843 54.000 0.200 0.000 0.945 37 D CB 1.028 41.901 40.800 0.123 0.000 1.152 37 D HN 0.192 nan 8.370 nan 0.000 0.451 38 L N 0.795 122.151 121.223 0.222 0.000 2.326 38 L HA 0.247 4.611 4.340 0.040 0.000 0.278 38 L C 0.715 177.614 176.870 0.049 0.000 1.092 38 L CA -0.261 54.663 54.840 0.141 0.000 0.810 38 L CB 0.652 42.738 42.059 0.045 0.000 1.153 38 L HN 0.303 nan 8.230 nan 0.000 0.439 39 E N 2.692 122.853 120.200 -0.065 0.000 2.114 39 E HA 0.242 4.616 4.350 0.040 0.000 0.266 39 E C -1.703 174.826 176.600 -0.118 0.000 0.896 39 E CA -0.651 55.739 56.400 -0.016 0.000 0.750 39 E CB 0.851 30.536 29.700 -0.025 0.000 1.121 39 E HN 0.367 nan 8.360 nan 0.000 0.413 40 W N 4.868 126.232 121.300 0.106 0.000 2.469 40 W HA 0.354 5.037 4.660 0.039 0.000 0.320 40 W C 0.022 176.636 176.519 0.159 0.000 1.086 40 W CA -0.513 56.880 57.345 0.080 0.000 1.211 40 W CB 1.264 30.862 29.460 0.230 0.000 1.298 40 W HN 0.357 nan 8.180 nan 0.000 0.525 41 K N 2.153 122.666 120.400 0.189 0.000 2.508 41 K HA 0.840 5.184 4.320 0.040 0.000 0.260 41 K C -2.224 174.413 176.600 0.062 0.000 0.949 41 K CA -1.111 55.302 56.287 0.210 0.000 0.834 41 K CB 2.147 34.716 32.500 0.115 0.000 1.365 41 K HN 0.431 nan 8.250 nan 0.000 0.437 42 L N 0.996 122.340 121.223 0.202 0.000 2.385 42 L HA 0.523 4.887 4.340 0.040 0.000 0.273 42 L C -1.498 175.415 176.870 0.071 0.000 0.990 42 L CA 0.193 55.088 54.840 0.092 0.000 0.821 42 L CB 2.413 44.625 42.059 0.255 0.000 1.279 42 L HN 0.855 nan 8.230 nan 0.000 0.412 43 T N 3.993 118.554 114.554 0.011 0.000 2.848 43 T HA 0.348 4.722 4.350 0.040 0.000 0.285 43 T C -1.499 173.224 174.700 0.039 0.000 0.995 43 T CA -0.175 61.944 62.100 0.032 0.000 0.970 43 T CB 0.866 69.735 68.868 0.001 0.000 0.976 43 T HN 0.387 nan 8.240 nan 0.000 0.441 44 Y N 3.128 123.403 120.300 -0.042 0.000 2.328 44 Y HA 0.519 5.095 4.550 0.044 0.000 0.337 44 Y C -0.308 175.607 175.900 0.025 0.000 1.008 44 Y CA -0.766 57.319 58.100 -0.025 0.000 1.129 44 Y CB 0.835 39.285 38.460 -0.017 0.000 1.185 44 Y HN 0.379 nan 8.280 nan 0.000 0.476 45 V N 7.829 127.593 119.914 -0.250 0.000 2.387 45 V HA 0.118 4.262 4.120 0.040 0.000 0.260 45 V C 1.112 177.210 176.094 0.007 0.000 1.054 45 V CA 0.813 63.060 62.300 -0.088 0.000 0.967 45 V CB 0.481 32.234 31.823 -0.117 0.000 1.036 45 V HN 1.147 nan 8.190 nan 0.000 0.481 46 G N 3.629 112.572 108.800 0.237 0.000 2.408 46 G HA2 -0.075 3.909 3.960 0.040 0.000 0.217 46 G HA3 -0.075 3.909 3.960 0.040 0.000 0.217 46 G C 0.725 175.731 174.900 0.176 0.000 1.150 46 G CA 0.800 46.094 45.100 0.324 0.000 0.776 46 G HN 0.632 nan 8.290 nan 0.000 0.542 47 S N -1.245 114.531 115.700 0.127 0.000 2.547 47 S HA 0.407 4.901 4.470 0.040 0.000 0.281 47 S C 1.055 175.683 174.600 0.047 0.000 1.118 47 S CA 0.195 58.421 58.200 0.044 0.000 0.947 47 S CB 1.682 64.854 63.200 -0.047 0.000 1.053 47 S HN 0.356 nan 8.310 nan 0.000 0.482 48 S N 3.831 119.549 115.700 0.030 0.000 2.595 48 S HA 0.029 4.523 4.470 0.040 0.000 0.235 48 S C 1.156 175.775 174.600 0.032 0.000 0.974 48 S CA 0.383 58.602 58.200 0.030 0.000 0.942 48 S CB -0.264 62.957 63.200 0.034 0.000 0.766 48 S HN 0.724 nan 8.310 nan 0.000 0.536 49 R N 0.955 121.478 120.500 0.037 0.000 2.308 49 R HA 0.268 4.632 4.340 0.040 0.000 0.202 49 R C -0.162 176.174 176.300 0.059 0.000 0.898 49 R CA 0.592 56.716 56.100 0.040 0.000 1.046 49 R CB 0.562 30.879 30.300 0.029 0.000 1.026 49 R HN 0.564 nan 8.270 nan 0.000 0.512 50 S N -1.480 114.268 115.700 0.081 0.000 2.597 50 S HA 0.176 4.670 4.470 0.040 0.000 0.274 50 S C 0.114 174.764 174.600 0.084 0.000 1.132 50 S CA -0.892 57.358 58.200 0.083 0.000 0.835 50 S CB 0.651 63.919 63.200 0.113 0.000 1.092 50 S HN -0.045 nan 8.310 nan 0.000 0.457 51 L N 0.788 122.038 121.223 0.045 0.000 2.622 51 L HA 0.013 4.377 4.340 0.040 0.000 0.233 51 L C 0.987 177.868 176.870 0.018 0.000 1.156 51 L CA 0.719 55.576 54.840 0.028 0.000 0.866 51 L CB -0.819 41.241 42.059 0.001 0.000 0.980 51 L HN 0.696 nan 8.230 nan 0.000 0.448 52 D N -0.633 119.775 120.400 0.014 0.000 2.310 52 D HA -0.123 4.541 4.640 0.040 0.000 0.212 52 D C 1.562 177.690 176.300 -0.288 0.000 0.965 52 D CA 1.122 55.052 54.000 -0.117 0.000 0.879 52 D CB 0.092 40.811 40.800 -0.135 0.000 0.921 52 D HN 0.475 nan 8.370 nan 0.000 0.510 53 H N 0.170 119.267 119.070 0.046 0.000 2.542 53 H HA 0.120 4.700 4.556 0.040 0.000 0.283 53 H C -0.252 175.133 175.328 0.096 0.000 1.059 53 H CA -0.359 55.731 56.048 0.071 0.000 1.162 53 H CB 0.575 30.384 29.762 0.079 0.000 1.539 53 H HN -0.004 nan 8.280 nan 0.000 0.543 54 D N 2.112 122.587 120.400 0.126 0.000 2.443 54 D HA 0.066 4.730 4.640 0.040 0.000 0.239 54 D C 0.320 176.686 176.300 0.111 0.000 1.136 54 D CA 0.614 54.682 54.000 0.113 0.000 0.879 54 D CB 0.980 41.813 40.800 0.055 0.000 1.195 54 D HN 0.280 nan 8.370 nan 0.000 0.443 55 Q N 0.971 120.858 119.800 0.145 0.000 2.292 55 Q HA 0.229 4.593 4.340 0.040 0.000 0.270 55 Q C -0.650 175.408 176.000 0.097 0.000 1.024 55 Q CA -0.618 55.250 55.803 0.108 0.000 0.768 55 Q CB 2.475 31.278 28.738 0.108 0.000 1.250 55 Q HN 0.376 nan 8.270 nan 0.000 0.447 56 E N 3.672 123.911 120.200 0.065 0.000 2.265 56 E HA 0.038 4.412 4.350 0.040 0.000 0.272 56 E C 0.157 176.799 176.600 0.070 0.000 1.067 56 E CA 0.039 56.477 56.400 0.063 0.000 0.900 56 E CB 0.615 30.343 29.700 0.046 0.000 1.017 56 E HN 0.668 nan 8.360 nan 0.000 0.431 57 L N 3.588 124.862 121.223 0.085 0.000 2.131 57 L HA 0.090 4.454 4.340 0.040 0.000 0.206 57 L C 0.519 177.438 176.870 0.083 0.000 1.087 57 L CA 0.745 55.631 54.840 0.077 0.000 0.767 57 L CB 0.089 42.188 42.059 0.066 0.000 0.917 57 L HN 0.539 nan 8.230 nan 0.000 0.441 58 D N -1.935 118.539 120.400 0.123 0.000 2.798 58 D HA 0.285 4.949 4.640 0.040 0.000 0.265 58 D C -1.382 175.041 176.300 0.206 0.000 1.223 58 D CA -0.056 54.005 54.000 0.102 0.000 0.743 58 D CB 1.890 42.689 40.800 -0.002 0.000 1.276 58 D HN -0.024 nan 8.370 nan 0.000 0.421 59 S N -0.224 115.579 115.700 0.171 0.000 2.579 59 S HA 0.840 5.334 4.470 0.040 0.000 0.272 59 S C -1.017 173.714 174.600 0.218 0.000 1.141 59 S CA -0.823 57.544 58.200 0.278 0.000 0.843 59 S CB 2.090 65.405 63.200 0.192 0.000 1.122 59 S HN 0.511 nan 8.310 nan 0.000 0.468 60 I N 1.282 122.055 120.570 0.339 0.000 2.656 60 I HA 0.494 4.688 4.170 0.040 0.000 0.292 60 I C -1.898 174.390 176.117 0.285 0.000 1.144 60 I CA -1.332 60.123 61.300 0.258 0.000 1.038 60 I CB 1.482 39.636 38.000 0.256 0.000 1.244 60 I HN 0.758 nan 8.210 nan 0.000 0.420 61 L N 7.447 128.774 121.223 0.173 0.000 2.292 61 L HA 0.515 4.879 4.340 0.040 0.000 0.284 61 L C -0.779 176.164 176.870 0.121 0.000 1.065 61 L CA -0.699 54.228 54.840 0.145 0.000 0.806 61 L CB 1.576 43.690 42.059 0.092 0.000 1.175 61 L HN 0.311 nan 8.230 nan 0.000 0.431 62 V N 2.826 122.819 119.914 0.132 0.000 2.378 62 V HA 0.920 5.064 4.120 0.040 0.000 0.288 62 V C 0.317 176.480 176.094 0.114 0.000 1.016 62 V CA -0.255 62.080 62.300 0.058 0.000 0.840 62 V CB 1.178 32.974 31.823 -0.046 0.000 0.994 62 V HN 0.976 nan 8.190 nan 0.000 0.431 63 G N 5.272 114.131 108.800 0.098 0.000 2.316 63 G HA2 0.500 4.484 3.960 0.040 0.000 0.296 63 G HA3 0.500 4.484 3.960 0.040 0.000 0.296 63 G C -3.356 171.595 174.900 0.086 0.000 1.399 63 G CA -0.807 44.363 45.100 0.117 0.000 0.833 63 G HN 0.529 nan 8.290 nan 0.000 0.565 64 P HA 0.375 nan 4.420 nan 0.000 0.266 64 P C 0.030 177.399 177.300 0.116 0.000 1.195 64 P CA -0.410 62.746 63.100 0.093 0.000 0.768 64 P CB 0.878 32.616 31.700 0.064 0.000 0.838 65 V N 5.390 125.392 119.914 0.146 0.000 2.439 65 V HA 0.152 4.296 4.120 0.040 0.000 0.271 65 V C -1.878 174.293 176.094 0.128 0.000 1.040 65 V CA -1.215 61.198 62.300 0.187 0.000 1.002 65 V CB 0.006 31.960 31.823 0.220 0.000 1.000 65 V HN 0.583 nan 8.190 nan 0.000 0.477 66 P HA 0.233 nan 4.420 nan 0.000 0.280 66 P C -0.298 177.026 177.300 0.041 0.000 1.244 66 P CA -0.357 62.777 63.100 0.057 0.000 0.784 66 P CB 0.711 32.432 31.700 0.035 0.000 0.913 67 V N 3.353 123.273 119.914 0.012 0.000 2.557 67 V HA 0.392 4.536 4.120 0.040 0.000 0.301 67 V C 1.209 177.290 176.094 -0.021 0.000 1.026 67 V CA 1.775 64.068 62.300 -0.012 0.000 1.137 67 V CB -0.629 31.179 31.823 -0.024 0.000 0.917 67 V HN 1.091 nan 8.190 nan 0.000 0.484 68 G N 3.884 112.665 108.800 -0.030 0.000 2.293 68 G HA2 0.054 4.038 3.960 0.040 0.000 0.282 68 G HA3 0.054 4.038 3.960 0.040 0.000 0.282 68 G C -1.098 173.757 174.900 -0.075 0.000 1.299 68 G CA -0.455 44.618 45.100 -0.045 0.000 1.018 68 G HN 0.718 nan 8.290 nan 0.000 0.478 69 V N 2.403 122.263 119.914 -0.089 0.000 2.383 69 V HA 0.457 4.601 4.120 0.040 0.000 0.275 69 V C 0.018 175.989 176.094 -0.205 0.000 1.036 69 V CA -0.720 61.502 62.300 -0.130 0.000 0.889 69 V CB 1.072 32.853 31.823 -0.070 0.000 0.985 69 V HN 0.570 nan 8.190 nan 0.000 0.459 70 N N 4.461 122.910 118.700 -0.419 0.000 2.314 70 N HA 0.526 5.290 4.740 0.040 0.000 0.304 70 N C -0.864 174.450 175.510 -0.328 0.000 1.073 70 N CA -0.738 52.020 53.050 -0.487 0.000 0.822 70 N CB 2.828 40.712 38.487 -1.004 0.000 1.280 70 N HN 0.529 nan 8.380 nan 0.000 0.489 71 K N 1.497 121.849 120.400 -0.080 0.000 2.378 71 K HA 0.522 4.866 4.320 0.040 0.000 0.252 71 K C -1.360 175.379 176.600 0.232 0.000 0.931 71 K CA -0.582 55.734 56.287 0.049 0.000 0.794 71 K CB 1.797 34.303 32.500 0.010 0.000 1.181 71 K HN 0.507 nan 8.250 nan 0.000 0.425 72 F N -1.267 118.689 119.950 0.010 0.000 2.686 72 F HA 0.498 5.049 4.527 0.040 0.000 0.311 72 F C -1.552 174.270 175.800 0.035 0.000 1.128 72 F CA -1.220 56.800 58.000 0.034 0.000 0.946 72 F CB 0.569 39.614 39.000 0.075 0.000 1.336 72 F HN 0.071 nan 8.300 nan 0.000 0.457 73 V N 2.775 122.680 119.914 -0.016 0.000 2.383 73 V HA 0.312 4.456 4.120 0.040 0.000 0.275 73 V C -0.833 175.274 176.094 0.023 0.000 1.036 73 V CA -0.442 61.804 62.300 -0.090 0.000 0.889 73 V CB 1.078 32.901 31.823 -0.000 0.000 0.985 73 V HN 0.709 nan 8.190 nan 0.000 0.459 74 F N 5.677 125.499 119.950 -0.214 0.000 2.391 74 F HA 0.604 5.154 4.527 0.039 0.000 0.359 74 F C 0.564 176.441 175.800 0.127 0.000 1.122 74 F CA -0.103 57.917 58.000 0.033 0.000 1.120 74 F CB 0.983 39.955 39.000 -0.046 0.000 1.142 74 F HN 0.538 nan 8.300 nan 0.000 0.483 75 S N 4.767 120.300 115.700 -0.277 0.000 2.536 75 S HA 0.956 5.450 4.470 0.040 0.000 0.298 75 S C -0.807 173.583 174.600 -0.350 0.000 1.083 75 S CA -0.721 57.372 58.200 -0.178 0.000 0.995 75 S CB 1.789 64.943 63.200 -0.076 0.000 1.058 75 S HN 1.036 nan 8.310 nan 0.000 0.488 76 A N 1.520 124.292 122.820 -0.081 0.000 2.486 76 A HA 0.674 5.018 4.320 0.040 0.000 0.300 76 A C -1.105 176.548 177.584 0.115 0.000 1.048 76 A CA -0.862 51.167 52.037 -0.013 0.000 0.696 76 A CB 0.819 19.905 19.000 0.144 0.000 1.278 76 A HN 0.743 nan 8.150 nan 0.000 0.405 77 D N 2.980 123.418 120.400 0.064 0.000 2.419 77 D HA 0.274 4.938 4.640 0.040 0.000 0.236 77 D C -1.970 174.405 176.300 0.125 0.000 1.165 77 D CA -0.191 53.847 54.000 0.065 0.000 0.882 77 D CB 0.465 41.282 40.800 0.029 0.000 1.201 77 D HN 0.351 nan 8.370 nan 0.000 0.443 78 P HA 0.202 nan 4.420 nan 0.000 0.274 78 P C -2.564 174.679 177.300 -0.094 0.000 1.246 78 P CA -1.146 61.954 63.100 -0.000 0.000 0.795 78 P CB -0.068 31.529 31.700 -0.171 0.000 1.006 79 P HA 0.072 nan 4.420 nan 0.000 0.272 79 P C -0.372 176.895 177.300 -0.055 0.000 1.230 79 P CA -0.050 62.908 63.100 -0.236 0.000 0.788 79 P CB 0.215 31.550 31.700 -0.608 0.000 0.949 80 S N 1.008 116.725 115.700 0.027 0.000 2.430 80 S HA 0.241 4.735 4.470 0.040 0.000 0.282 80 S C 1.611 176.298 174.600 0.145 0.000 1.186 80 S CA -0.138 58.118 58.200 0.094 0.000 1.060 80 S CB 0.414 63.654 63.200 0.067 0.000 0.966 80 S HN 0.561 nan 8.310 nan 0.000 0.501 81 A N 3.591 126.538 122.820 0.211 0.000 2.024 81 A HA -0.148 4.196 4.320 0.040 0.000 0.220 81 A C 1.892 179.509 177.584 0.054 0.000 1.164 81 A CA 1.369 53.469 52.037 0.105 0.000 0.643 81 A CB -0.452 18.504 19.000 -0.073 0.000 0.806 81 A HN 0.705 nan 8.150 nan 0.000 0.451 82 E N 0.034 120.270 120.200 0.061 0.000 2.118 82 E HA -0.120 4.254 4.350 0.040 0.000 0.195 82 E C 1.528 178.170 176.600 0.070 0.000 0.992 82 E CA 1.094 57.525 56.400 0.051 0.000 0.804 82 E CB -0.283 29.445 29.700 0.047 0.000 0.741 82 E HN 0.658 nan 8.360 nan 0.000 0.458 83 L N 0.173 121.452 121.223 0.094 0.000 2.607 83 L HA 0.250 4.614 4.340 0.040 0.000 0.228 83 L C 0.204 177.188 176.870 0.189 0.000 1.123 83 L CA -0.266 54.649 54.840 0.126 0.000 0.890 83 L CB 0.190 42.314 42.059 0.108 0.000 1.103 83 L HN 0.024 nan 8.230 nan 0.000 0.468 84 I N 0.829 121.491 120.570 0.153 0.000 2.353 84 I HA 0.246 4.440 4.170 0.040 0.000 0.293 84 I C -1.999 174.152 176.117 0.057 0.000 0.992 84 I CA -2.084 59.304 61.300 0.146 0.000 1.268 84 I CB 1.195 39.302 38.000 0.178 0.000 1.387 84 I HN -0.221 nan 8.210 nan 0.000 0.478 85 P HA -0.030 nan 4.420 nan 0.000 0.261 85 P C 0.423 177.710 177.300 -0.021 0.000 1.183 85 P CA 0.068 63.133 63.100 -0.058 0.000 0.761 85 P CB 0.788 32.396 31.700 -0.154 0.000 0.785 86 A N 3.722 126.536 122.820 -0.011 0.000 1.986 86 A HA -0.236 4.108 4.320 0.040 0.000 0.220 86 A C 2.125 179.703 177.584 -0.010 0.000 1.171 86 A CA 2.380 54.410 52.037 -0.010 0.000 0.640 86 A CB -1.433 17.566 19.000 -0.001 0.000 0.811 86 A HN 0.604 nan 8.150 nan 0.000 0.451 87 S N -0.629 115.065 115.700 -0.010 0.000 2.461 87 S HA -0.051 4.443 4.470 0.040 0.000 0.228 87 S C 1.294 175.891 174.600 -0.004 0.000 1.005 87 S CA 1.097 59.294 58.200 -0.004 0.000 0.942 87 S CB -0.231 62.965 63.200 -0.006 0.000 0.776 87 S HN 0.704 nan 8.310 nan 0.000 0.514 88 E N 0.195 120.391 120.200 -0.007 0.000 2.481 88 E HA 0.236 4.610 4.350 0.040 0.000 0.198 88 E C 1.361 177.982 176.600 0.036 0.000 1.027 88 E CA -0.220 56.186 56.400 0.011 0.000 0.900 88 E CB 0.022 29.725 29.700 0.004 0.000 0.993 88 E HN 0.282 nan 8.360 nan 0.000 0.482 89 L N 0.869 122.096 121.223 0.008 0.000 1.994 89 L HA -0.101 4.263 4.340 0.040 0.000 0.208 89 L C 1.237 178.086 176.870 -0.035 0.000 1.071 89 L CA 1.651 56.483 54.840 -0.015 0.000 0.745 89 L CB 0.006 41.992 42.059 -0.122 0.000 0.892 89 L HN -0.098 nan 8.230 nan 0.000 0.431 90 V N 0.914 120.771 119.914 -0.096 0.000 2.224 90 V HA 0.352 4.496 4.120 0.040 0.000 0.289 90 V C 0.227 176.287 176.094 -0.057 0.000 1.518 90 V CA 0.349 62.553 62.300 -0.159 0.000 1.533 90 V CB -1.457 30.155 31.823 -0.351 0.000 1.460 90 V HN 0.536 nan 8.190 nan 0.000 0.515 91 S N 0.407 116.117 115.700 0.017 0.000 2.688 91 S HA 0.688 5.182 4.470 0.040 0.000 0.275 91 S C -0.619 174.026 174.600 0.074 0.000 1.175 91 S CA -0.836 57.385 58.200 0.035 0.000 0.818 91 S CB 1.774 64.993 63.200 0.030 0.000 1.157 91 S HN 0.046 nan 8.310 nan 0.000 0.482 92 V N 1.393 121.345 119.914 0.063 0.000 2.655 92 V HA 0.537 4.681 4.120 0.040 0.000 0.300 92 V C 0.808 176.962 176.094 0.100 0.000 1.044 92 V CA 0.587 62.939 62.300 0.087 0.000 1.095 92 V CB 0.432 32.289 31.823 0.057 0.000 0.952 92 V HN 1.080 nan 8.190 nan 0.000 0.485 93 T N 2.877 117.493 114.554 0.104 0.000 2.618 93 T HA 0.710 5.084 4.350 0.040 0.000 0.293 93 T C -1.028 173.680 174.700 0.012 0.000 1.093 93 T CA 0.156 62.271 62.100 0.025 0.000 1.061 93 T CB 1.875 70.686 68.868 -0.094 0.000 1.498 93 T HN 0.986 nan 8.240 nan 0.000 0.494 94 V N 0.917 120.747 119.914 -0.139 0.000 2.914 94 V HA 0.882 5.026 4.120 0.040 0.000 0.314 94 V C -0.579 175.369 176.094 -0.244 0.000 1.084 94 V CA -1.120 61.085 62.300 -0.158 0.000 0.963 94 V CB 1.324 33.019 31.823 -0.215 0.000 1.025 94 V HN 0.983 nan 8.190 nan 0.000 0.432 95 I N 1.213 121.714 120.570 -0.115 0.000 2.562 95 I HA 0.752 4.946 4.170 0.040 0.000 0.301 95 I C -1.103 174.977 176.117 -0.061 0.000 1.003 95 I CA -0.970 60.277 61.300 -0.088 0.000 1.127 95 I CB 1.976 39.968 38.000 -0.013 0.000 1.304 95 I HN 0.565 nan 8.210 nan 0.000 0.446 96 L N 5.877 127.048 121.223 -0.088 0.000 2.349 96 L HA 0.527 4.891 4.340 0.040 0.000 0.278 96 L C -0.859 175.929 176.870 -0.137 0.000 0.996 96 L CA -0.695 54.077 54.840 -0.113 0.000 0.825 96 L CB 1.939 43.936 42.059 -0.103 0.000 1.243 96 L HN 0.537 nan 8.230 nan 0.000 0.412 97 L N 3.833 124.938 121.223 -0.197 0.000 2.296 97 L HA 0.705 5.069 4.340 0.040 0.000 0.286 97 L C -0.017 176.736 176.870 -0.195 0.000 1.023 97 L CA 0.314 54.988 54.840 -0.276 0.000 0.812 97 L CB 1.537 43.306 42.059 -0.484 0.000 1.223 97 L HN 0.720 nan 8.230 nan 0.000 0.421 98 S N 3.700 119.294 115.700 -0.177 0.000 2.632 98 S HA 0.721 5.215 4.470 0.040 0.000 0.289 98 S C -0.914 173.449 174.600 -0.396 0.000 1.115 98 S CA -0.832 57.222 58.200 -0.243 0.000 0.889 98 S CB 1.489 64.567 63.200 -0.204 0.000 1.116 98 S HN 0.809 nan 8.310 nan 0.000 0.486 99 C N 1.636 120.468 119.300 -0.781 0.000 2.408 99 C HA 0.863 5.347 4.460 0.040 0.000 0.321 99 C C -0.094 174.298 174.990 -0.997 0.000 1.245 99 C CA 0.022 58.308 59.018 -1.221 0.000 1.523 99 C CB 0.802 27.235 27.740 -2.179 0.000 2.178 99 C HN 0.972 nan 8.230 nan 0.000 0.488 100 S N 2.787 118.184 115.700 -0.505 0.000 2.600 100 S HA 0.681 5.175 4.470 0.040 0.000 0.300 100 S C -1.700 172.970 174.600 0.116 0.000 1.087 100 S CA -0.312 57.782 58.200 -0.175 0.000 0.965 100 S CB 1.553 64.650 63.200 -0.172 0.000 1.089 100 S HN 0.715 nan 8.310 nan 0.000 0.496 101 Y N 1.658 121.967 120.300 0.014 0.000 2.326 101 Y HA 0.360 4.934 4.550 0.040 0.000 0.329 101 Y C -0.079 175.736 175.900 -0.142 0.000 0.973 101 Y CA -0.846 57.225 58.100 -0.048 0.000 1.162 101 Y CB 0.896 39.210 38.460 -0.244 0.000 1.147 101 Y HN 0.833 nan 8.280 nan 0.000 0.456 102 D N 4.503 124.494 120.400 -0.681 0.000 2.751 102 D HA -0.193 4.471 4.640 0.040 0.000 0.233 102 D C 1.097 177.192 176.300 -0.341 0.000 1.149 102 D CA 2.349 55.974 54.000 -0.625 0.000 0.682 102 D CB -1.095 39.244 40.800 -0.768 0.000 1.068 102 D HN 1.381 nan 8.370 nan 0.000 0.429 103 G N -0.612 108.041 108.800 -0.245 0.000 2.199 103 G HA2 -0.362 3.622 3.960 0.040 0.000 0.254 103 G HA3 -0.362 3.622 3.960 0.040 0.000 0.254 103 G C 0.383 175.184 174.900 -0.165 0.000 0.982 103 G CA 0.296 45.286 45.100 -0.183 0.000 0.632 103 G HN 0.590 nan 8.290 nan 0.000 0.529 104 R N 1.058 121.464 120.500 -0.157 0.000 2.215 104 R HA 0.433 4.797 4.340 0.040 0.000 0.336 104 R C -0.067 176.173 176.300 -0.101 0.000 0.996 104 R CA -0.540 55.473 56.100 -0.146 0.000 0.847 104 R CB 1.317 31.518 30.300 -0.165 0.000 1.127 104 R HN 0.424 nan 8.270 nan 0.000 0.465 105 E N 3.703 123.802 120.200 -0.167 0.000 2.290 105 E HA 0.011 4.385 4.350 0.040 0.000 0.277 105 E C -0.237 176.352 176.600 -0.018 0.000 1.035 105 E CA -0.160 56.123 56.400 -0.196 0.000 0.873 105 E CB 0.482 30.000 29.700 -0.303 0.000 1.029 105 E HN 0.602 nan 8.360 nan 0.000 0.419 106 F N 3.044 122.984 119.950 -0.017 0.000 2.728 106 F HA 0.407 4.958 4.527 0.041 0.000 0.314 106 F C -0.386 175.514 175.800 0.167 0.000 1.094 106 F CA -0.543 57.519 58.000 0.103 0.000 1.217 106 F CB 0.703 39.678 39.000 -0.042 0.000 1.056 106 F HN 0.176 nan 8.300 nan 0.000 0.577 107 V N 1.486 121.186 119.914 -0.358 0.000 2.891 107 V HA 0.559 4.703 4.120 0.040 0.000 0.304 107 V C -1.523 174.435 176.094 -0.227 0.000 1.171 107 V CA -0.751 61.382 62.300 -0.277 0.000 0.943 107 V CB 2.326 33.994 31.823 -0.258 0.000 1.037 107 V HN 0.357 nan 8.190 nan 0.000 0.427 108 R N 4.343 124.757 120.500 -0.144 0.000 2.575 108 R HA 0.814 5.178 4.340 0.040 0.000 0.293 108 R C -2.157 174.039 176.300 -0.173 0.000 0.983 108 R CA -0.448 55.587 56.100 -0.107 0.000 0.887 108 R CB 2.264 32.593 30.300 0.048 0.000 1.184 108 R HN 0.556 nan 8.270 nan 0.000 0.445 109 V N 3.396 123.190 119.914 -0.200 0.000 2.378 109 V HA 0.531 4.675 4.120 0.040 0.000 0.288 109 V C 0.415 176.292 176.094 -0.361 0.000 1.016 109 V CA -0.717 61.405 62.300 -0.297 0.000 0.840 109 V CB 1.524 33.168 31.823 -0.298 0.000 0.994 109 V HN 0.912 nan 8.190 nan 0.000 0.431 110 G N 3.384 111.943 108.800 -0.402 0.000 2.371 110 G HA2 0.653 4.637 3.960 0.040 0.000 0.326 110 G HA3 0.653 4.637 3.960 0.040 0.000 0.326 110 G C -1.605 172.987 174.900 -0.513 0.000 1.127 110 G CA -0.277 44.608 45.100 -0.359 0.000 0.885 110 G HN 0.476 nan 8.290 nan 0.000 0.477 111 Y N -0.282 119.927 120.300 -0.151 0.000 2.477 111 Y HA 0.402 4.976 4.550 0.040 0.000 0.347 111 Y C -0.610 175.214 175.900 -0.125 0.000 0.981 111 Y CA -0.842 57.209 58.100 -0.080 0.000 1.033 111 Y CB 1.922 40.420 38.460 0.063 0.000 1.245 111 Y HN 0.532 nan 8.280 nan 0.000 0.455 112 Y N 1.276 121.690 120.300 0.190 0.000 2.346 112 Y HA 0.468 5.041 4.550 0.038 0.000 0.330 112 Y C -0.104 175.874 175.900 0.130 0.000 1.178 112 Y CA -0.542 57.624 58.100 0.112 0.000 1.331 112 Y CB 0.744 39.252 38.460 0.080 0.000 1.253 112 Y HN 0.200 nan 8.280 nan 0.000 0.529 113 V N 3.647 123.722 119.914 0.268 0.000 2.443 113 V HA 0.248 4.392 4.120 0.040 0.000 0.293 113 V C -0.523 175.677 176.094 0.177 0.000 1.021 113 V CA -1.170 61.255 62.300 0.208 0.000 0.848 113 V CB 1.426 33.376 31.823 0.212 0.000 0.998 113 V HN 0.696 nan 8.190 nan 0.000 0.424 114 N N 4.415 123.199 118.700 0.141 0.000 2.479 114 N HA 0.311 5.075 4.740 0.040 0.000 0.285 114 N C -0.722 174.853 175.510 0.109 0.000 1.075 114 N CA -0.141 52.970 53.050 0.102 0.000 0.967 114 N CB 0.879 39.404 38.487 0.063 0.000 1.137 114 N HN 0.674 nan 8.380 nan 0.000 0.472 115 N N 2.584 121.342 118.700 0.097 0.000 2.399 115 N HA 0.315 5.079 4.740 0.040 0.000 0.280 115 N C -1.214 174.288 175.510 -0.014 0.000 1.008 115 N CA -0.294 52.806 53.050 0.083 0.000 0.894 115 N CB 1.613 40.189 38.487 0.149 0.000 1.273 115 N HN 0.605 nan 8.380 nan 0.000 0.486 116 E N 0.991 121.167 120.200 -0.040 0.000 2.366 116 E HA 0.264 4.638 4.350 0.040 0.000 0.278 116 E C -1.043 175.517 176.600 -0.067 0.000 0.923 116 E CA -0.623 55.736 56.400 -0.067 0.000 0.761 116 E CB 1.865 31.574 29.700 0.014 0.000 1.231 116 E HN 0.314 nan 8.360 nan 0.000 0.443 117 Y N 1.799 122.126 120.300 0.044 0.000 2.550 117 Y HA -0.085 4.471 4.550 0.009 0.000 0.343 117 Y C 1.581 177.518 175.900 0.062 0.000 1.245 117 Y CA 0.450 58.582 58.100 0.053 0.000 1.462 117 Y CB 0.409 38.882 38.460 0.022 0.000 1.340 117 Y HN 0.609 nan 8.280 nan 0.000 0.604 118 D N -0.698 119.880 120.400 0.296 0.000 2.317 118 D HA -0.058 4.606 4.640 0.040 0.000 0.211 118 D C -0.290 176.099 176.300 0.148 0.000 0.966 118 D CA 0.609 54.722 54.000 0.188 0.000 0.876 118 D CB -0.124 40.777 40.800 0.169 0.000 0.927 118 D HN 0.572 nan 8.370 nan 0.000 0.519 119 E N -0.184 120.100 120.200 0.141 0.000 2.183 119 E HA 0.216 4.590 4.350 0.040 0.000 0.271 119 E C 0.191 176.806 176.600 0.025 0.000 0.919 119 E CA -0.524 55.910 56.400 0.056 0.000 0.781 119 E CB 1.790 31.490 29.700 -0.000 0.000 1.140 119 E HN -0.180 nan 8.360 nan 0.000 0.402 120 E N 1.666 121.876 120.200 0.017 0.000 2.130 120 E HA -0.244 4.130 4.350 0.040 0.000 0.196 120 E C 1.007 177.598 176.600 -0.015 0.000 0.998 120 E CA 1.374 57.780 56.400 0.010 0.000 0.806 120 E CB 0.027 29.731 29.700 0.007 0.000 0.738 120 E HN 0.516 nan 8.360 nan 0.000 0.459 121 E N -0.069 120.105 120.200 -0.044 0.000 2.110 121 E HA -0.150 4.224 4.350 0.040 0.000 0.193 121 E C 1.922 178.454 176.600 -0.113 0.000 0.988 121 E CA 0.925 57.280 56.400 -0.074 0.000 0.804 121 E CB -0.112 29.533 29.700 -0.092 0.000 0.745 121 E HN 0.270 nan 8.360 nan 0.000 0.458 122 L N 0.013 121.136 121.223 -0.167 0.000 2.209 122 L HA -0.007 4.357 4.340 0.040 0.000 0.207 122 L C 2.392 179.209 176.870 -0.088 0.000 1.094 122 L CA 0.498 55.155 54.840 -0.306 0.000 0.790 122 L CB -0.149 41.485 42.059 -0.708 0.000 0.932 122 L HN -0.050 nan 8.230 nan 0.000 0.447 123 R N 0.217 120.746 120.500 0.049 0.000 2.081 123 R HA -0.154 4.210 4.340 0.040 0.000 0.235 123 R C 2.107 178.454 176.300 0.079 0.000 1.131 123 R CA 1.520 57.700 56.100 0.133 0.000 0.960 123 R CB -0.159 30.200 30.300 0.099 0.000 0.856 123 R HN 0.410 nan 8.270 nan 0.000 0.436 124 E N -0.445 119.773 120.200 0.030 0.000 2.140 124 E HA 0.038 4.412 4.350 0.040 0.000 0.191 124 E C 0.233 176.837 176.600 0.006 0.000 0.973 124 E CA 0.340 56.750 56.400 0.018 0.000 0.829 124 E CB 0.318 30.022 29.700 0.006 0.000 0.781 124 E HN 0.181 nan 8.360 nan 0.000 0.466 125 N N 1.797 120.486 118.700 -0.018 0.000 2.918 125 N HA 0.180 4.944 4.740 0.040 0.000 0.270 125 N C -2.648 172.823 175.510 -0.064 0.000 1.536 125 N CA -1.093 51.938 53.050 -0.033 0.000 0.877 125 N CB 1.434 39.896 38.487 -0.042 0.000 1.190 125 N HN 0.060 nan 8.380 nan 0.000 0.492 126 P HA 0.250 nan 4.420 nan 0.000 0.272 126 P C -2.448 174.823 177.300 -0.048 0.000 1.223 126 P CA -0.697 62.383 63.100 -0.033 0.000 0.784 126 P CB 0.079 31.880 31.700 0.168 0.000 0.923 127 P HA 0.246 nan 4.420 nan 0.000 0.279 127 P C 0.507 177.806 177.300 -0.002 0.000 1.282 127 P CA -0.444 62.623 63.100 -0.056 0.000 0.788 127 P CB 0.362 32.009 31.700 -0.088 0.000 1.139 128 A N -0.300 122.517 122.820 -0.006 0.000 1.874 128 A HA -0.039 4.305 4.320 0.040 0.000 0.214 128 A C 1.116 178.707 177.584 0.012 0.000 1.189 128 A CA 1.003 53.044 52.037 0.006 0.000 0.615 128 A CB -0.643 18.357 19.000 -0.000 0.000 0.830 128 A HN 0.534 nan 8.150 nan 0.000 0.443 129 K N 1.076 121.479 120.400 0.006 0.000 2.297 129 K HA 0.402 4.746 4.320 0.040 0.000 0.286 129 K C -1.129 175.488 176.600 0.028 0.000 1.053 129 K CA -0.344 55.950 56.287 0.011 0.000 0.940 129 K CB 0.757 33.259 32.500 0.003 0.000 1.019 129 K HN 0.066 nan 8.250 nan 0.000 0.475 130 V N 5.033 124.970 119.914 0.039 0.000 2.530 130 V HA 0.034 4.178 4.120 0.040 0.000 0.282 130 V C 0.259 176.406 176.094 0.088 0.000 1.048 130 V CA -0.249 62.100 62.300 0.082 0.000 0.997 130 V CB 1.120 32.955 31.823 0.020 0.000 0.987 130 V HN 0.793 nan 8.190 nan 0.000 0.477 131 Q N 3.236 123.149 119.800 0.189 0.000 2.681 131 Q HA 0.183 4.547 4.340 0.040 0.000 0.222 131 Q C 1.000 177.137 176.000 0.229 0.000 1.258 131 Q CA -0.323 55.602 55.803 0.204 0.000 1.014 131 Q CB 1.070 29.903 28.738 0.159 0.000 1.384 131 Q HN 0.737 nan 8.270 nan 0.000 0.570 132 V N 1.508 121.460 119.914 0.063 0.000 2.282 132 V HA -0.314 3.830 4.120 0.040 0.000 0.249 132 V C 1.974 178.082 176.094 0.024 0.000 1.057 132 V CA 2.295 64.561 62.300 -0.057 0.000 1.032 132 V CB -0.438 31.320 31.823 -0.107 0.000 0.645 132 V HN 0.812 nan 8.190 nan 0.000 0.447 133 D N -1.001 119.433 120.400 0.057 0.000 2.389 133 D HA -0.242 4.422 4.640 0.040 0.000 0.221 133 D C 1.549 177.810 176.300 -0.066 0.000 0.974 133 D CA 1.332 55.331 54.000 -0.001 0.000 0.923 133 D CB -0.515 40.263 40.800 -0.038 0.000 0.892 133 D HN 0.596 nan 8.370 nan 0.000 0.518 134 H N -0.463 118.672 119.070 0.108 0.000 2.652 134 H HA 0.302 4.860 4.556 0.004 0.000 0.274 134 H C 0.361 175.801 175.328 0.187 0.000 1.021 134 H CA -0.339 55.812 56.048 0.172 0.000 1.187 134 H CB 1.046 30.948 29.762 0.234 0.000 1.505 134 H HN 0.167 nan 8.280 nan 0.000 0.530 135 I N 2.121 122.777 120.570 0.144 0.000 2.396 135 I HA 0.011 4.205 4.170 0.040 0.000 0.289 135 I C 0.125 176.288 176.117 0.077 0.000 1.056 135 I CA -0.136 61.167 61.300 0.006 0.000 1.365 135 I CB 1.259 39.185 38.000 -0.124 0.000 1.407 135 I HN -0.263 nan 8.210 nan 0.000 0.509 136 V N 7.461 127.413 119.914 0.062 0.000 2.439 136 V HA 0.352 4.496 4.120 0.040 0.000 0.282 136 V C 0.306 176.439 176.094 0.065 0.000 1.039 136 V CA -0.628 61.707 62.300 0.058 0.000 0.913 136 V CB 1.540 33.392 31.823 0.047 0.000 0.983 136 V HN 0.715 nan 8.190 nan 0.000 0.460 137 R N 4.792 125.328 120.500 0.060 0.000 2.346 137 R HA 0.402 4.766 4.340 0.040 0.000 0.311 137 R C -0.542 175.775 176.300 0.027 0.000 0.983 137 R CA -0.411 55.731 56.100 0.071 0.000 0.880 137 R CB 0.845 31.171 30.300 0.044 0.000 1.100 137 R HN 0.835 nan 8.270 nan 0.000 0.453 138 N N 6.159 124.890 118.700 0.052 0.000 2.491 138 N HA 0.220 4.984 4.740 0.040 0.000 0.274 138 N C -0.808 174.741 175.510 0.065 0.000 1.023 138 N CA -0.543 52.528 53.050 0.035 0.000 0.902 138 N CB 1.029 39.536 38.487 0.033 0.000 1.267 138 N HN 0.548 nan 8.380 nan 0.000 0.503 139 I N 3.716 124.310 120.570 0.040 0.000 2.471 139 I HA 0.066 4.260 4.170 0.040 0.000 0.286 139 I C 0.827 176.978 176.117 0.057 0.000 1.079 139 I CA -0.283 61.051 61.300 0.058 0.000 1.398 139 I CB 0.945 38.927 38.000 -0.029 0.000 1.403 139 I HN 0.384 nan 8.210 nan 0.000 0.530 140 L N 7.168 128.483 121.223 0.154 0.000 2.391 140 L HA 0.167 4.531 4.340 0.040 0.000 0.249 140 L C 1.514 178.528 176.870 0.241 0.000 1.308 140 L CA -0.132 54.817 54.840 0.182 0.000 1.209 140 L CB -0.044 42.154 42.059 0.232 0.000 1.401 140 L HN 0.812 nan 8.230 nan 0.000 0.416 141 A N 1.509 124.402 122.820 0.121 0.000 2.119 141 A HA -0.095 4.249 4.320 0.040 0.000 0.217 141 A C 2.088 179.818 177.584 0.244 0.000 1.153 141 A CA 0.639 52.751 52.037 0.125 0.000 0.692 141 A CB -0.113 18.861 19.000 -0.043 0.000 0.799 141 A HN 0.721 nan 8.150 nan 0.000 0.458 142 E N 0.403 120.705 120.200 0.170 0.000 2.478 142 E HA -0.109 4.265 4.350 0.040 0.000 0.198 142 E C 0.674 177.365 176.600 0.151 0.000 1.046 142 E CA 0.942 57.425 56.400 0.138 0.000 0.870 142 E CB -0.230 29.524 29.700 0.091 0.000 0.818 142 E HN 0.514 nan 8.360 nan 0.000 0.527 143 K N 1.984 122.510 120.400 0.209 0.000 3.163 143 K HA 0.258 4.602 4.320 0.040 0.000 0.186 143 K C -2.533 174.135 176.600 0.114 0.000 1.111 143 K CA -1.947 54.441 56.287 0.169 0.000 0.918 143 K CB 0.914 33.535 32.500 0.201 0.000 1.059 143 K HN -0.058 nan 8.250 nan 0.000 0.558 144 P HA 0.133 nan 4.420 nan 0.000 0.275 144 P C -0.975 176.177 177.300 -0.247 0.000 1.228 144 P CA -0.309 62.600 63.100 -0.317 0.000 0.786 144 P CB 0.850 32.415 31.700 -0.225 0.000 0.927 145 R N 1.803 122.094 120.500 -0.349 0.000 2.388 145 R HA 0.460 4.824 4.340 0.040 0.000 0.314 145 R C -0.894 175.256 176.300 -0.250 0.000 0.959 145 R CA -0.906 55.055 56.100 -0.232 0.000 0.851 145 R CB 1.269 31.439 30.300 -0.217 0.000 1.168 145 R HN 0.264 nan 8.270 nan 0.000 0.472 146 V N 2.941 122.739 119.914 -0.195 0.000 2.398 146 V HA 0.441 4.585 4.120 0.040 0.000 0.286 146 V C 0.092 176.058 176.094 -0.212 0.000 1.026 146 V CA -0.471 61.714 62.300 -0.192 0.000 0.868 146 V CB 1.913 33.653 31.823 -0.139 0.000 0.982 146 V HN 0.658 nan 8.190 nan 0.000 0.443 147 T N 5.382 119.764 114.554 -0.286 0.000 2.809 147 T HA 0.473 4.847 4.350 0.040 0.000 0.284 147 T C -0.253 174.030 174.700 -0.695 0.000 0.992 147 T CA -0.561 61.260 62.100 -0.465 0.000 0.957 147 T CB 1.365 69.923 68.868 -0.517 0.000 0.942 147 T HN 0.582 nan 8.240 nan 0.000 0.439 148 R N 2.232 122.382 120.500 -0.582 0.000 2.428 148 R HA 0.626 4.990 4.340 0.040 0.000 0.294 148 R C -1.310 174.613 176.300 -0.628 0.000 1.000 148 R CA -0.542 55.287 56.100 -0.450 0.000 0.960 148 R CB 0.589 30.804 30.300 -0.141 0.000 1.076 148 R HN 0.479 nan 8.270 nan 0.000 0.475 149 F N 1.695 121.672 119.950 0.046 0.000 2.520 149 F HA 0.359 4.910 4.527 0.039 0.000 0.322 149 F C 0.337 176.182 175.800 0.075 0.000 1.103 149 F CA -1.097 56.922 58.000 0.031 0.000 0.926 149 F CB 1.371 40.364 39.000 -0.013 0.000 1.154 149 F HN 0.310 nan 8.300 nan 0.000 0.453 150 N N 3.842 122.672 118.700 0.217 0.000 2.470 150 N HA 0.426 5.190 4.740 0.040 0.000 0.268 150 N C -0.605 174.958 175.510 0.088 0.000 1.136 150 N CA 0.080 53.222 53.050 0.153 0.000 0.961 150 N CB 1.130 39.682 38.487 0.108 0.000 1.067 150 N HN 0.707 nan 8.380 nan 0.000 0.468 151 I N -2.095 118.479 120.570 0.007 0.000 3.042 151 I HA 0.507 4.701 4.170 0.040 0.000 0.310 151 I C -0.370 175.610 176.117 -0.228 0.000 1.117 151 I CA -1.170 60.021 61.300 -0.180 0.000 1.003 151 I CB 1.520 39.296 38.000 -0.373 0.000 1.228 151 I HN -0.055 nan 8.210 nan 0.000 0.443 152 V N 3.223 123.028 119.914 -0.183 0.000 2.555 152 V HA 0.076 4.220 4.120 0.040 0.000 0.286 152 V C -0.119 175.842 176.094 -0.222 0.000 1.044 152 V CA 0.216 62.462 62.300 -0.091 0.000 1.026 152 V CB 0.352 32.161 31.823 -0.024 0.000 0.981 152 V HN 0.831 nan 8.190 nan 0.000 0.480 153 W N 1.567 122.866 121.300 -0.003 0.000 3.770 153 W HA 0.239 4.923 4.660 0.040 0.000 0.434 153 W C 1.664 178.275 176.519 0.154 0.000 2.680 153 W CA 0.215 57.543 57.345 -0.029 0.000 1.413 153 W CB -0.242 29.051 29.460 -0.278 0.000 2.116 153 W HN 0.411 nan 8.180 nan 0.000 0.469 154 D N -0.576 120.033 120.400 0.348 0.000 2.338 154 D HA -0.010 4.654 4.640 0.040 0.000 0.208 154 D C -0.131 176.264 176.300 0.157 0.000 0.997 154 D CA 0.629 54.782 54.000 0.254 0.000 0.880 154 D CB -0.307 40.607 40.800 0.190 0.000 0.980 154 D HN 0.139 nan 8.370 nan 0.000 0.509 155 N N 0.007 118.787 118.700 0.135 0.000 2.314 155 N HA 0.277 5.041 4.740 0.040 0.000 0.294 155 N C 0.701 176.257 175.510 0.078 0.000 1.029 155 N CA -0.334 52.769 53.050 0.089 0.000 0.845 155 N CB 2.401 40.923 38.487 0.059 0.000 1.321 155 N HN -0.208 nan 8.380 nan 0.000 0.481 156 A N 2.538 125.393 122.820 0.059 0.000 1.986 156 A HA 0.040 4.384 4.320 0.040 0.000 0.220 156 A C 1.191 178.797 177.584 0.037 0.000 1.171 156 A CA 1.775 53.838 52.037 0.042 0.000 0.640 156 A CB -0.620 18.398 19.000 0.031 0.000 0.811 156 A HN 0.928 nan 8.150 nan 0.000 0.451 166 E N 1.778 122.005 120.200 0.045 0.000 2.209 166 E HA -0.096 4.278 4.350 0.040 0.000 0.196 166 E C 1.769 178.412 176.600 0.072 0.000 0.993 166 E CA 1.487 57.925 56.400 0.063 0.000 0.819 166 E CB 0.047 29.754 29.700 0.011 0.000 0.745 166 E HN 0.308 nan 8.360 nan 0.000 0.477 167 I N 1.420 122.018 120.570 0.046 0.000 2.099 167 I HA -0.319 3.875 4.170 0.040 0.000 0.239 167 I C 2.088 178.232 176.117 0.045 0.000 1.066 167 I CA 1.860 63.184 61.300 0.040 0.000 1.324 167 I CB -1.022 36.994 38.000 0.027 0.000 1.037 167 I HN 0.230 nan 8.210 nan 0.000 0.401 168 K N 0.338 120.763 120.400 0.042 0.000 2.356 168 K HA 0.093 4.437 4.320 0.040 0.000 0.195 168 K C 2.078 178.699 176.600 0.036 0.000 1.037 168 K CA 0.315 56.622 56.287 0.033 0.000 1.014 168 K CB -0.210 32.305 32.500 0.025 0.000 0.815 168 K HN 0.187 nan 8.250 nan 0.000 0.507 169 L N 1.582 122.843 121.223 0.064 0.000 1.989 169 L HA -0.176 4.188 4.340 0.040 0.000 0.211 169 L C 2.802 179.698 176.870 0.043 0.000 1.071 169 L CA 1.548 56.434 54.840 0.076 0.000 0.749 169 L CB -0.722 41.454 42.059 0.194 0.000 0.890 169 L HN 0.371 nan 8.230 nan 0.000 0.431 170 A N -0.340 122.550 122.820 0.117 0.000 1.986 170 A HA -0.272 4.072 4.320 0.040 0.000 0.220 170 A C 2.416 180.005 177.584 0.008 0.000 1.171 170 A CA 1.875 53.961 52.037 0.080 0.000 0.640 170 A CB -0.618 18.455 19.000 0.122 0.000 0.811 170 A HN 0.358 nan 8.150 nan 0.000 0.451 171 R N -1.173 119.334 120.500 0.011 0.000 2.090 171 R HA -0.064 4.300 4.340 0.040 0.000 0.228 171 R C 2.229 178.517 176.300 -0.020 0.000 1.110 171 R CA 0.694 56.793 56.100 -0.002 0.000 0.973 171 R CB -0.123 30.181 30.300 0.007 0.000 0.869 171 R HN 0.315 nan 8.270 nan 0.000 0.440 172 R N 0.729 121.210 120.500 -0.032 0.000 2.096 172 R HA -0.101 4.263 4.340 0.040 0.000 0.235 172 R C 2.267 178.515 176.300 -0.086 0.000 1.127 172 R CA 1.009 57.077 56.100 -0.053 0.000 0.968 172 R CB -0.872 29.392 30.300 -0.060 0.000 0.861 172 R HN 0.310 nan 8.270 nan 0.000 0.440 173 L N 1.016 122.161 121.223 -0.131 0.000 2.079 173 L HA -0.155 4.209 4.340 0.040 0.000 0.210 173 L C 1.661 178.461 176.870 -0.117 0.000 1.081 173 L CA 1.028 55.761 54.840 -0.178 0.000 0.752 173 L CB -0.486 41.411 42.059 -0.269 0.000 0.896 173 L HN 0.217 nan 8.230 nan 0.000 0.433 174 R N 0.000 120.459 120.500 -0.069 0.000 2.786 174 R HA 0.000 4.364 4.340 0.040 0.000 0.208 174 R CA 0.000 56.073 56.100 -0.045 0.000 0.921 174 R CB 0.000 30.285 30.300 -0.024 0.000 0.687 174 R HN 0.000 nan 8.270 nan 0.000 0.535