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 2hzm_1_C DATA FIRST_RESID 3 DATA SEQUENCE KSAVIFVERA TPATLTELKD ALSNSILSVR DPWSIDFRTY RCSIXXXXXX DATA SEQUENCE XSKLMYSITF HHHGRQTVLI KDNSAMVTTA AAADIPPALV FNGSSTGVPE DATA SEQUENCE SIDTILSSKL SNIWMQRQLI KGDAGETLIL DGLTVRLVNL FSSTGFKGLL DATA SEQUENCE IELQADEAGE FETKIAGIEG HLAEIRAKEY KTSSDSLXXX XXNEICDLAY DATA SEQUENCE QYVRALE 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.048 176.600 -0.921 0.000 0.988 3 K CA 0.000 55.698 56.287 -0.982 0.000 0.838 3 K CB 0.000 32.200 32.500 -0.500 0.000 1.064 4 S N -0.471 114.813 115.700 -0.695 0.000 2.552 4 S HA 0.876 5.346 4.470 0.000 0.000 0.272 4 S C -1.364 173.362 174.600 0.210 0.000 1.150 4 S CA -0.284 57.864 58.200 -0.087 0.000 0.849 4 S CB 2.161 65.311 63.200 -0.085 0.000 1.113 4 S HN 0.779 nan 8.310 nan 0.000 0.458 5 A N 0.903 123.875 122.820 0.254 0.000 2.612 5 A HA 0.825 5.145 4.320 0.000 0.000 0.293 5 A C -1.611 175.979 177.584 0.010 0.000 1.075 5 A CA -0.763 51.365 52.037 0.153 0.000 0.680 5 A CB 1.604 20.718 19.000 0.191 0.000 1.279 5 A HN 1.513 nan 8.150 nan 0.000 0.411 6 V N 1.922 121.797 119.914 -0.064 0.000 2.525 6 V HA 0.476 4.596 4.120 0.000 0.000 0.299 6 V C -0.698 175.344 176.094 -0.086 0.000 1.034 6 V CA -0.145 62.056 62.300 -0.165 0.000 0.863 6 V CB 1.422 32.999 31.823 -0.409 0.000 0.999 6 V HN 0.701 nan 8.190 nan 0.000 0.423 7 I N 5.240 125.782 120.570 -0.047 0.000 2.378 7 I HA 0.475 4.645 4.170 0.000 0.000 0.291 7 I C -1.123 175.048 176.117 0.089 0.000 0.992 7 I CA -0.502 60.802 61.300 0.007 0.000 1.154 7 I CB 1.768 39.718 38.000 -0.083 0.000 1.315 7 I HN 0.536 nan 8.210 nan 0.000 0.448 8 F N 7.557 127.478 119.950 -0.049 0.000 2.449 8 F HA 0.520 5.047 4.527 0.000 0.000 0.342 8 F C -0.771 175.030 175.800 0.001 0.000 1.127 8 F CA -0.985 56.982 58.000 -0.055 0.000 0.975 8 F CB 1.372 40.311 39.000 -0.101 0.000 1.146 8 F HN 0.038 nan 8.300 nan 0.000 0.444 9 V N 7.579 127.192 119.914 -0.502 0.000 2.270 9 V HA 0.147 4.267 4.120 0.000 0.000 0.263 9 V C 1.035 176.670 176.094 -0.765 0.000 1.066 9 V CA -0.167 61.857 62.300 -0.461 0.000 0.857 9 V CB 0.691 32.409 31.823 -0.175 0.000 1.099 9 V HN 0.932 nan 8.190 nan 0.000 0.476 10 E N 3.677 123.291 120.200 -0.976 0.000 2.208 10 E HA -0.042 4.309 4.350 0.000 0.000 0.193 10 E C 0.746 177.166 176.600 -0.299 0.000 0.988 10 E CA 0.405 56.368 56.400 -0.728 0.000 0.828 10 E CB 0.334 29.737 29.700 -0.494 0.000 0.763 10 E HN 0.524 nan 8.360 nan 0.000 0.478 11 R N 0.870 121.246 120.500 -0.206 0.000 2.870 11 R HA 0.430 4.770 4.340 0.000 0.000 0.254 11 R C -0.540 175.742 176.300 -0.030 0.000 1.392 11 R CA 0.045 56.095 56.100 -0.082 0.000 1.322 11 R CB 0.842 31.107 30.300 -0.059 0.000 1.205 11 R HN 0.047 nan 8.270 nan 0.000 0.597 12 A N 0.722 123.562 122.820 0.033 0.000 2.483 12 A HA 0.587 4.907 4.320 0.000 0.000 0.294 12 A C -0.627 177.066 177.584 0.182 0.000 1.077 12 A CA -0.670 51.420 52.037 0.088 0.000 0.633 12 A CB 1.466 20.517 19.000 0.086 0.000 1.318 12 A HN 0.430 nan 8.150 nan 0.000 0.455 13 T N -2.478 112.094 114.554 0.030 0.000 2.916 13 T HA 0.699 5.049 4.350 0.000 0.000 0.292 13 T C -2.504 171.889 174.700 -0.511 0.000 1.064 13 T CA -1.696 60.269 62.100 -0.226 0.000 1.011 13 T CB 1.594 70.370 68.868 -0.154 0.000 1.152 13 T HN 0.182 nan 8.240 nan 0.000 0.510 14 P HA -0.004 nan 4.420 nan 0.000 0.220 14 P C 1.160 178.318 177.300 -0.238 0.000 1.144 14 P CA 1.139 63.839 63.100 -0.667 0.000 0.800 14 P CB -0.153 31.266 31.700 -0.469 0.000 0.772 15 A N -1.864 120.848 122.820 -0.181 0.000 2.178 15 A HA 0.014 4.334 4.320 0.000 0.000 0.211 15 A C 2.002 179.556 177.584 -0.049 0.000 1.157 15 A CA 1.020 53.005 52.037 -0.086 0.000 0.780 15 A CB -1.292 17.665 19.000 -0.072 0.000 0.828 15 A HN 0.090 nan 8.150 nan 0.000 0.476 16 T N 0.508 115.034 114.554 -0.045 0.000 2.759 16 T HA -0.160 4.190 4.350 0.000 0.000 0.269 16 T C 1.819 176.522 174.700 0.006 0.000 1.042 16 T CA 1.423 63.517 62.100 -0.009 0.000 1.140 16 T CB -0.408 68.469 68.868 0.014 0.000 0.864 16 T HN 0.459 nan 8.240 nan 0.000 0.455 17 L N 0.762 121.997 121.223 0.021 0.000 1.990 17 L HA -0.217 4.123 4.340 0.000 0.000 0.213 17 L C 2.558 179.441 176.870 0.020 0.000 1.072 17 L CA 1.746 56.610 54.840 0.039 0.000 0.755 17 L CB -0.805 41.293 42.059 0.065 0.000 0.889 17 L HN 0.259 nan 8.230 nan 0.000 0.432 18 T N -0.614 113.945 114.554 0.007 0.000 2.720 18 T HA -0.219 4.131 4.350 0.000 0.000 0.268 18 T C 1.599 176.297 174.700 -0.004 0.000 1.037 18 T CA 1.751 63.852 62.100 0.001 0.000 1.144 18 T CB -0.297 68.567 68.868 -0.006 0.000 0.864 18 T HN 0.464 nan 8.240 nan 0.000 0.444 19 E N 0.666 120.862 120.200 -0.006 0.000 2.038 19 E HA -0.127 4.223 4.350 0.000 0.000 0.195 19 E C 2.144 178.739 176.600 -0.007 0.000 1.000 19 E CA 0.998 57.394 56.400 -0.006 0.000 0.803 19 E CB -0.332 29.365 29.700 -0.005 0.000 0.750 19 E HN 0.210 nan 8.360 nan 0.000 0.448 20 L N 1.731 122.949 121.223 -0.008 0.000 2.127 20 L HA -0.202 4.138 4.340 0.000 0.000 0.211 20 L C 2.089 178.935 176.870 -0.040 0.000 1.089 20 L CA 1.865 56.694 54.840 -0.019 0.000 0.757 20 L CB -0.282 41.767 42.059 -0.017 0.000 0.899 20 L HN -0.062 nan 8.230 nan 0.000 0.434 21 K N -1.010 119.376 120.400 -0.023 0.000 2.217 21 K HA -0.148 4.172 4.320 0.000 0.000 0.202 21 K C 1.559 178.137 176.600 -0.038 0.000 1.051 21 K CA 1.342 57.613 56.287 -0.028 0.000 0.952 21 K CB -0.044 32.455 32.500 -0.003 0.000 0.736 21 K HN 0.401 nan 8.250 nan 0.000 0.453 22 D N 0.553 120.937 120.400 -0.027 0.000 2.123 22 D HA -0.106 4.534 4.640 0.000 0.000 0.200 22 D C 1.786 178.066 176.300 -0.033 0.000 0.976 22 D CA 1.203 55.190 54.000 -0.023 0.000 0.831 22 D CB -0.112 40.681 40.800 -0.011 0.000 0.974 22 D HN 0.314 nan 8.370 nan 0.000 0.469 23 A N 0.699 123.495 122.820 -0.039 0.000 1.902 23 A HA -0.144 4.176 4.320 0.000 0.000 0.217 23 A C 1.978 179.463 177.584 -0.166 0.000 1.181 23 A CA 1.062 53.075 52.037 -0.040 0.000 0.623 23 A CB -0.484 18.523 19.000 0.012 0.000 0.818 23 A HN 0.148 nan 8.150 nan 0.000 0.443 24 L N 1.030 122.111 121.223 -0.237 0.000 2.554 24 L HA -0.040 4.300 4.340 0.000 0.000 0.226 24 L C 2.548 179.335 176.870 -0.137 0.000 1.137 24 L CA 1.420 56.086 54.840 -0.289 0.000 0.863 24 L CB -0.827 41.083 42.059 -0.248 0.000 0.985 24 L HN 0.569 nan 8.230 nan 0.000 0.451 25 S N 0.336 115.985 115.700 -0.084 0.000 2.414 25 S HA -0.367 4.104 4.470 0.000 0.000 0.241 25 S C 1.779 176.359 174.600 -0.034 0.000 1.079 25 S CA 2.266 60.440 58.200 -0.044 0.000 1.087 25 S CB -0.874 62.310 63.200 -0.026 0.000 0.927 25 S HN 0.557 nan 8.310 nan 0.000 0.456 26 N N 1.271 119.952 118.700 -0.032 0.000 2.300 26 N HA 0.151 4.891 4.740 0.000 0.000 0.179 26 N C 1.835 177.334 175.510 -0.018 0.000 1.016 26 N CA 1.160 54.201 53.050 -0.015 0.000 0.876 26 N CB -0.416 38.071 38.487 0.000 0.000 0.979 26 N HN 0.440 nan 8.380 nan 0.000 0.432 27 S N 0.501 116.178 115.700 -0.038 0.000 2.387 27 S HA 0.130 4.600 4.470 0.000 0.000 0.226 27 S C 0.722 175.305 174.600 -0.029 0.000 1.026 27 S CA 0.147 58.328 58.200 -0.032 0.000 0.972 27 S CB -0.156 63.010 63.200 -0.056 0.000 0.814 27 S HN 0.225 nan 8.310 nan 0.000 0.477 28 I N 2.778 123.326 120.570 -0.037 0.000 2.752 28 I HA -0.059 4.111 4.170 0.000 0.000 0.286 28 I C 0.867 176.978 176.117 -0.010 0.000 1.180 28 I CA 0.256 61.542 61.300 -0.023 0.000 1.404 28 I CB 0.302 38.288 38.000 -0.022 0.000 1.389 28 I HN 0.238 nan 8.210 nan 0.000 0.549 29 L N 5.442 126.663 121.223 -0.003 0.000 2.416 29 L HA 0.113 4.453 4.340 0.000 0.000 0.216 29 L C 0.706 177.580 176.870 0.006 0.000 1.098 29 L CA 0.297 55.138 54.840 0.002 0.000 0.840 29 L CB -0.179 41.883 42.059 0.004 0.000 0.981 29 L HN 0.860 nan 8.230 nan 0.000 0.462 30 S N -2.078 113.626 115.700 0.008 0.000 2.633 30 S HA 0.443 4.913 4.470 0.000 0.000 0.271 30 S C -1.147 173.465 174.600 0.020 0.000 1.112 30 S CA -0.947 57.261 58.200 0.014 0.000 0.828 30 S CB 1.672 64.882 63.200 0.017 0.000 1.086 30 S HN -0.245 nan 8.310 nan 0.000 0.461 31 V N 2.289 122.219 119.914 0.026 0.000 2.495 31 V HA 0.713 4.834 4.120 0.000 0.000 0.298 31 V C 0.044 176.165 176.094 0.046 0.000 1.031 31 V CA -0.703 61.619 62.300 0.037 0.000 0.871 31 V CB 1.712 33.557 31.823 0.036 0.000 0.988 31 V HN 0.909 nan 8.190 nan 0.000 0.432 32 R N 1.292 121.827 120.500 0.058 0.000 3.139 32 R HA 0.487 4.827 4.340 0.000 0.000 0.218 32 R C -0.798 175.554 176.300 0.087 0.000 1.637 32 R CA -0.887 55.255 56.100 0.070 0.000 0.971 32 R CB 0.290 30.633 30.300 0.071 0.000 2.211 32 R HN 0.640 nan 8.270 nan 0.000 0.535 33 D N 2.392 122.855 120.400 0.105 0.000 2.362 33 D HA 0.220 4.860 4.640 0.000 0.000 0.242 33 D C -2.008 174.353 176.300 0.102 0.000 1.132 33 D CA -1.075 52.986 54.000 0.102 0.000 0.907 33 D CB -0.042 40.837 40.800 0.132 0.000 1.195 33 D HN 0.037 nan 8.370 nan 0.000 0.429 34 P HA 0.175 nan 4.420 nan 0.000 0.272 34 P C -0.458 176.900 177.300 0.097 0.000 1.240 34 P CA -0.389 62.758 63.100 0.078 0.000 0.791 34 P CB 0.430 32.127 31.700 -0.004 0.000 0.978 35 W N -0.759 120.448 121.300 -0.155 0.000 3.075 35 W HA 0.651 5.311 4.660 0.000 0.000 0.334 35 W C -1.438 175.002 176.519 -0.132 0.000 1.243 35 W CA -0.985 56.215 57.345 -0.242 0.000 1.170 35 W CB 0.452 29.633 29.460 -0.464 0.000 1.452 35 W HN 0.505 nan 8.180 nan 0.000 0.572 36 S N 1.007 116.602 115.700 -0.175 0.000 2.697 36 S HA 0.895 5.366 4.470 0.000 0.000 0.289 36 S C -1.453 173.110 174.600 -0.062 0.000 1.149 36 S CA -0.863 57.102 58.200 -0.393 0.000 0.850 36 S CB 2.789 65.707 63.200 -0.471 0.000 1.151 36 S HN 0.887 nan 8.310 nan 0.000 0.491 37 I N 0.386 120.881 120.570 -0.125 0.000 2.743 37 I HA 0.442 4.612 4.170 0.000 0.000 0.292 37 I C -2.302 173.805 176.117 -0.017 0.000 1.343 37 I CA -0.394 60.941 61.300 0.060 0.000 1.038 37 I CB 1.952 40.079 38.000 0.212 0.000 1.311 37 I HN 0.744 nan 8.210 nan 0.000 0.426 38 D N 7.438 127.828 120.400 -0.017 0.000 2.492 38 D HA 0.314 4.954 4.640 0.000 0.000 0.248 38 D C -1.460 174.831 176.300 -0.013 0.000 1.101 38 D CA 0.040 54.037 54.000 -0.005 0.000 0.840 38 D CB 2.407 43.211 40.800 0.006 0.000 1.209 38 D HN 0.263 nan 8.370 nan 0.000 0.524 39 F N 2.648 122.529 119.950 -0.114 0.000 2.402 39 F HA 0.399 4.926 4.527 0.000 0.000 0.355 39 F C -0.201 175.555 175.800 -0.072 0.000 1.123 39 F CA -0.580 57.359 58.000 -0.101 0.000 1.021 39 F CB 0.862 39.814 39.000 -0.080 0.000 1.160 39 F HN 0.049 nan 8.300 nan 0.000 0.451 40 R N 3.048 123.351 120.500 -0.329 0.000 2.711 40 R HA 0.597 4.937 4.340 0.000 0.000 0.284 40 R C -0.970 175.083 176.300 -0.412 0.000 0.968 40 R CA -0.958 54.950 56.100 -0.320 0.000 0.924 40 R CB 2.150 32.204 30.300 -0.410 0.000 1.162 40 R HN 0.506 nan 8.270 nan 0.000 0.465 41 T N 2.275 116.616 114.554 -0.355 0.000 2.797 41 T HA 0.414 4.764 4.350 0.000 0.000 0.279 41 T C -1.244 173.183 174.700 -0.455 0.000 0.991 41 T CA -0.425 61.474 62.100 -0.335 0.000 0.979 41 T CB 0.498 69.321 68.868 -0.076 0.000 0.943 41 T HN 0.271 nan 8.240 nan 0.000 0.444 42 Y N 1.779 121.949 120.300 -0.216 0.000 2.393 42 Y HA 0.575 5.125 4.550 0.000 0.000 0.341 42 Y C 0.478 176.466 175.900 0.146 0.000 0.988 42 Y CA -1.103 56.984 58.100 -0.020 0.000 1.078 42 Y CB 1.553 39.940 38.460 -0.122 0.000 1.203 42 Y HN 0.405 nan 8.280 nan 0.000 0.453 43 R N 2.891 123.616 120.500 0.376 0.000 2.393 43 R HA 0.547 4.887 4.340 0.000 0.000 0.315 43 R C -1.006 175.364 176.300 0.116 0.000 0.952 43 R CA -0.510 55.723 56.100 0.222 0.000 0.842 43 R CB 0.927 31.281 30.300 0.089 0.000 1.163 43 R HN 0.904 nan 8.270 nan 0.000 0.450 44 C N 2.562 121.757 119.300 -0.175 0.000 2.652 44 C HA 0.197 4.657 4.460 0.000 0.000 0.412 44 C C 1.339 176.139 174.990 -0.318 0.000 1.294 44 C CA -0.031 58.603 59.018 -0.640 0.000 2.127 44 C CB 0.738 27.954 27.740 -0.875 0.000 2.691 44 C HN 0.989 nan 8.230 nan 0.000 0.615 45 S N 2.736 118.243 115.700 -0.323 0.000 2.511 45 S HA 0.129 4.599 4.470 0.000 0.000 0.214 45 S C 0.700 175.201 174.600 -0.166 0.000 0.997 45 S CA -0.285 57.807 58.200 -0.180 0.000 0.908 45 S CB -0.260 62.860 63.200 -0.134 0.000 0.803 45 S HN 0.684 nan 8.310 nan 0.000 0.504 55 K N 1.446 121.888 120.400 0.069 0.000 2.374 55 K HA 0.319 4.639 4.320 0.000 0.000 0.196 55 K C -0.121 176.564 176.600 0.142 0.000 1.023 55 K CA 0.309 56.620 56.287 0.040 0.000 1.103 55 K CB 0.202 32.698 32.500 -0.007 0.000 0.848 55 K HN 0.436 nan 8.250 nan 0.000 0.528 56 L N 1.468 122.776 121.223 0.142 0.000 2.309 56 L HA 0.500 4.840 4.340 0.000 0.000 0.282 56 L C -0.545 176.335 176.870 0.016 0.000 1.036 56 L CA -0.615 54.263 54.840 0.063 0.000 0.806 56 L CB 1.488 43.513 42.059 -0.056 0.000 1.220 56 L HN 0.049 nan 8.230 nan 0.000 0.429 57 M N 2.961 122.482 119.600 -0.132 0.000 2.267 57 M HA 0.457 4.937 4.480 0.000 0.000 0.289 57 M C -1.831 174.227 176.300 -0.404 0.000 1.043 57 M CA -0.399 54.750 55.300 -0.252 0.000 0.928 57 M CB 1.892 34.174 32.600 -0.530 0.000 1.613 57 M HN 0.338 nan 8.290 nan 0.000 0.450 58 Y N 1.546 121.803 120.300 -0.072 0.000 2.361 58 Y HA 0.536 5.086 4.550 0.000 0.000 0.332 58 Y C 0.216 175.965 175.900 -0.251 0.000 1.101 58 Y CA -0.389 57.574 58.100 -0.228 0.000 1.137 58 Y CB 1.971 40.250 38.460 -0.302 0.000 1.207 58 Y HN 0.612 nan 8.280 nan 0.000 0.463 59 S N 3.856 119.436 115.700 -0.200 0.000 2.640 59 S HA 0.651 5.121 4.470 0.000 0.000 0.320 59 S C -1.252 173.145 174.600 -0.338 0.000 1.097 59 S CA -0.529 57.568 58.200 -0.171 0.000 1.092 59 S CB -0.353 62.876 63.200 0.048 0.000 0.988 59 S HN 0.493 nan 8.310 nan 0.000 0.470 60 I N 4.461 124.829 120.570 -0.336 0.000 2.355 60 I HA 0.341 4.511 4.170 0.000 0.000 0.288 60 I C 0.178 175.924 176.117 -0.618 0.000 0.999 60 I CA -0.087 60.920 61.300 -0.488 0.000 1.163 60 I CB 1.941 39.636 38.000 -0.508 0.000 1.316 60 I HN 0.436 nan 8.210 nan 0.000 0.454 61 T N 6.376 120.623 114.554 -0.512 0.000 2.771 61 T HA 0.593 4.943 4.350 0.000 0.000 0.281 61 T C -0.545 173.968 174.700 -0.311 0.000 0.982 61 T CA -0.283 61.606 62.100 -0.351 0.000 0.978 61 T CB 0.291 69.108 68.868 -0.086 0.000 0.930 61 T HN 0.056 nan 8.240 nan 0.000 0.447 62 F N 2.020 122.056 119.950 0.143 0.000 2.443 62 F HA 0.392 4.919 4.527 0.000 0.000 0.335 62 F C 1.011 177.032 175.800 0.370 0.000 1.104 62 F CA -0.962 57.220 58.000 0.304 0.000 1.013 62 F CB 1.155 40.264 39.000 0.182 0.000 1.136 62 F HN 0.538 nan 8.300 nan 0.000 0.470 63 H N 2.652 122.026 119.070 0.508 0.000 2.718 63 H HA 0.308 4.864 4.556 0.000 0.000 0.295 63 H C -1.040 174.460 175.328 0.287 0.000 1.051 63 H CA -0.648 55.586 56.048 0.310 0.000 1.260 63 H CB 0.735 30.578 29.762 0.135 0.000 1.403 63 H HN 0.632 nan 8.280 nan 0.000 0.488 64 H N 3.088 122.268 119.070 0.184 0.000 2.429 64 H HA 0.129 4.685 4.556 0.000 0.000 0.231 64 H C -0.272 175.059 175.328 0.006 0.000 1.416 64 H CA -0.569 55.488 56.048 0.015 0.000 1.443 64 H CB -0.223 29.571 29.762 0.054 0.000 1.591 64 H HN 0.740 nan 8.280 nan 0.000 0.507 65 H N 0.350 119.545 119.070 0.209 0.000 2.826 65 H HA -0.101 4.455 4.556 0.000 0.000 0.306 65 H C 0.564 175.958 175.328 0.111 0.000 1.235 65 H CA 1.120 57.249 56.048 0.135 0.000 1.150 65 H CB -1.352 28.476 29.762 0.109 0.000 1.409 65 H HN 0.959 nan 8.280 nan 0.000 0.420 66 G N -0.003 108.903 108.800 0.177 0.000 2.277 66 G HA2 0.239 4.199 3.960 0.000 0.000 0.272 66 G HA3 0.239 4.199 3.960 0.000 0.000 0.272 66 G C -0.938 173.987 174.900 0.042 0.000 1.692 66 G CA -1.050 44.109 45.100 0.097 0.000 0.926 66 G HN 0.267 nan 8.290 nan 0.000 0.720 67 R N 1.306 121.773 120.500 -0.055 0.000 2.255 67 R HA 0.548 4.888 4.340 0.000 0.000 0.326 67 R C -0.182 176.093 176.300 -0.041 0.000 0.986 67 R CA -0.542 55.476 56.100 -0.136 0.000 0.847 67 R CB 1.719 31.825 30.300 -0.323 0.000 1.111 67 R HN 0.569 nan 8.270 nan 0.000 0.452 68 Q N 1.188 121.004 119.800 0.027 0.000 2.353 68 Q HA 0.369 4.709 4.340 0.000 0.000 0.268 68 Q C -0.906 175.111 176.000 0.028 0.000 1.045 68 Q CA -0.628 55.209 55.803 0.057 0.000 0.811 68 Q CB 3.021 31.834 28.738 0.125 0.000 1.305 68 Q HN 0.446 nan 8.270 nan 0.000 0.447 69 T N 1.535 116.077 114.554 -0.020 0.000 2.840 69 T HA 0.409 4.759 4.350 0.000 0.000 0.287 69 T C -0.650 174.015 174.700 -0.058 0.000 0.991 69 T CA -0.450 61.597 62.100 -0.087 0.000 0.964 69 T CB 1.116 69.928 68.868 -0.093 0.000 0.954 69 T HN 0.233 nan 8.240 nan 0.000 0.438 70 V N 4.531 124.401 119.914 -0.073 0.000 2.427 70 V HA 0.464 4.584 4.120 0.000 0.000 0.286 70 V C -0.503 175.559 176.094 -0.053 0.000 1.034 70 V CA -0.899 61.394 62.300 -0.013 0.000 0.893 70 V CB 1.494 33.375 31.823 0.097 0.000 0.982 70 V HN 0.608 nan 8.190 nan 0.000 0.452 71 L N 6.063 127.257 121.223 -0.049 0.000 2.282 71 L HA 0.539 4.879 4.340 0.000 0.000 0.288 71 L C -0.265 176.598 176.870 -0.012 0.000 1.033 71 L CA 0.035 54.830 54.840 -0.076 0.000 0.807 71 L CB 1.297 43.271 42.059 -0.142 0.000 1.209 71 L HN 0.383 nan 8.230 nan 0.000 0.423 72 I N 4.170 124.764 120.570 0.041 0.000 2.433 72 I HA 0.497 4.667 4.170 0.000 0.000 0.292 72 I C -0.285 175.922 176.117 0.150 0.000 1.001 72 I CA -0.695 60.682 61.300 0.129 0.000 1.119 72 I CB 1.677 39.822 38.000 0.241 0.000 1.289 72 I HN 0.557 nan 8.210 nan 0.000 0.438 73 K N 5.693 126.166 120.400 0.121 0.000 2.582 73 K HA 0.182 4.502 4.320 0.000 0.000 0.259 73 K C -1.278 175.386 176.600 0.106 0.000 0.973 73 K CA -0.345 56.018 56.287 0.127 0.000 0.880 73 K CB 1.081 33.619 32.500 0.063 0.000 1.310 73 K HN 0.600 nan 8.250 nan 0.000 0.443 74 D N 3.262 123.740 120.400 0.131 0.000 2.723 74 D HA -0.174 4.466 4.640 0.000 0.000 0.236 74 D C -0.714 175.616 176.300 0.051 0.000 1.138 74 D CA 1.532 55.589 54.000 0.094 0.000 0.676 74 D CB -1.051 39.793 40.800 0.074 0.000 1.069 74 D HN 0.926 nan 8.370 nan 0.000 0.430 75 N N -1.368 117.360 118.700 0.046 0.000 2.725 75 N HA -0.213 4.527 4.740 0.000 0.000 0.249 75 N C -1.089 174.360 175.510 -0.102 0.000 1.103 75 N CA 1.574 54.567 53.050 -0.095 0.000 0.707 75 N CB -0.690 37.734 38.487 -0.104 0.000 1.043 75 N HN 0.310 nan 8.380 nan 0.000 0.553 76 S N -0.540 115.142 115.700 -0.031 0.000 2.473 76 S HA 0.843 5.313 4.470 0.000 0.000 0.307 76 S C -0.138 174.456 174.600 -0.010 0.000 1.094 76 S CA -0.380 57.804 58.200 -0.025 0.000 1.070 76 S CB 2.202 65.401 63.200 -0.001 0.000 1.019 76 S HN 0.412 nan 8.310 nan 0.000 0.480 77 A N 3.078 125.888 122.820 -0.017 0.000 2.371 77 A HA 0.824 5.144 4.320 0.000 0.000 0.311 77 A C -0.781 176.801 177.584 -0.004 0.000 1.068 77 A CA -0.645 51.395 52.037 0.005 0.000 0.744 77 A CB 1.171 20.185 19.000 0.024 0.000 1.239 77 A HN 0.854 nan 8.150 nan 0.000 0.435 78 M N 3.865 123.460 119.600 -0.009 0.000 2.085 78 M HA 0.470 4.950 4.480 0.000 0.000 0.309 78 M C -1.699 174.593 176.300 -0.012 0.000 0.947 78 M CA -0.522 54.767 55.300 -0.019 0.000 0.918 78 M CB 1.175 33.750 32.600 -0.043 0.000 1.504 78 M HN 0.386 nan 8.290 nan 0.000 0.420 79 V N 4.457 124.372 119.914 0.001 0.000 2.432 79 V HA 0.433 4.553 4.120 0.000 0.000 0.271 79 V C 0.490 176.582 176.094 -0.003 0.000 1.046 79 V CA -0.188 62.120 62.300 0.013 0.000 0.945 79 V CB 0.827 32.666 31.823 0.026 0.000 0.992 79 V HN 0.913 nan 8.190 nan 0.000 0.471 80 T N 1.309 115.857 114.554 -0.010 0.000 2.930 80 T HA 0.799 5.149 4.350 0.000 0.000 0.290 80 T C -0.440 174.253 174.700 -0.012 0.000 1.052 80 T CA -0.644 61.444 62.100 -0.020 0.000 1.017 80 T CB 2.251 71.094 68.868 -0.043 0.000 1.137 80 T HN 0.688 nan 8.240 nan 0.000 0.511 81 T N -0.905 113.640 114.554 -0.015 0.000 2.840 81 T HA 0.640 4.990 4.350 0.000 0.000 0.317 81 T C -0.467 174.224 174.700 -0.015 0.000 1.401 81 T CA 0.004 62.097 62.100 -0.011 0.000 1.028 81 T CB 1.219 70.088 68.868 0.002 0.000 1.317 81 T HN 1.212 nan 8.240 nan 0.000 0.495 82 A N 1.490 124.299 122.820 -0.018 0.000 2.585 82 A HA 0.770 5.090 4.320 0.000 0.000 0.266 82 A C 0.805 178.385 177.584 -0.007 0.000 1.178 82 A CA 0.400 52.428 52.037 -0.015 0.000 0.966 82 A CB -0.037 18.950 19.000 -0.022 0.000 1.170 82 A HN 1.185 nan 8.150 nan 0.000 0.558 83 A N 0.203 123.022 122.820 -0.002 0.000 2.409 83 A HA 0.596 4.916 4.320 0.000 0.000 0.267 83 A C 1.523 179.115 177.584 0.013 0.000 1.127 83 A CA 0.313 52.355 52.037 0.009 0.000 0.795 83 A CB 0.216 19.227 19.000 0.018 0.000 1.061 83 A HN 1.264 nan 8.150 nan 0.000 0.502 84 A N 3.086 125.916 122.820 0.016 0.000 1.903 84 A HA -0.025 4.295 4.320 0.000 0.000 0.219 84 A C 2.302 179.896 177.584 0.017 0.000 1.191 84 A CA 2.544 54.591 52.037 0.016 0.000 0.638 84 A CB -0.926 18.085 19.000 0.018 0.000 0.823 84 A HN 1.781 nan 8.150 nan 0.000 0.451 85 A N -0.948 121.885 122.820 0.021 0.000 2.121 85 A HA -0.084 4.236 4.320 0.000 0.000 0.218 85 A C 1.442 179.036 177.584 0.017 0.000 1.154 85 A CA 1.611 53.660 52.037 0.019 0.000 0.679 85 A CB -0.315 18.700 19.000 0.024 0.000 0.795 85 A HN 0.494 nan 8.150 nan 0.000 0.458 86 D N -0.533 119.877 120.400 0.016 0.000 2.360 86 D HA 0.159 4.799 4.640 0.000 0.000 0.210 86 D C 0.302 176.609 176.300 0.011 0.000 1.047 86 D CA 0.073 54.080 54.000 0.013 0.000 0.854 86 D CB 0.096 40.903 40.800 0.013 0.000 0.936 86 D HN 0.428 nan 8.370 nan 0.000 0.514 87 I N 3.037 123.615 120.570 0.013 0.000 2.505 87 I HA 0.080 4.250 4.170 0.000 0.000 0.287 87 I C -2.078 174.049 176.117 0.017 0.000 1.104 87 I CA -1.554 59.754 61.300 0.013 0.000 1.387 87 I CB 0.305 38.314 38.000 0.014 0.000 1.404 87 I HN -0.402 nan 8.210 nan 0.000 0.528 88 P HA 0.054 nan 4.420 nan 0.000 0.263 88 P C -1.991 175.329 177.300 0.034 0.000 1.195 88 P CA -0.796 62.317 63.100 0.022 0.000 0.762 88 P CB 0.183 31.895 31.700 0.020 0.000 0.799 89 P HA -0.228 nan 4.420 nan 0.000 0.216 89 P C 1.215 178.569 177.300 0.090 0.000 1.150 89 P CA 1.673 64.803 63.100 0.051 0.000 0.837 89 P CB -0.155 31.564 31.700 0.030 0.000 0.786 90 A N -0.996 121.872 122.820 0.080 0.000 1.972 90 A HA -0.160 4.160 4.320 0.000 0.000 0.219 90 A C 2.072 179.736 177.584 0.133 0.000 1.169 90 A CA 1.244 53.358 52.037 0.127 0.000 0.635 90 A CB -1.533 17.517 19.000 0.084 0.000 0.810 90 A HN 0.106 nan 8.150 nan 0.000 0.446 91 L N -0.501 120.767 121.223 0.075 0.000 2.141 91 L HA -0.064 4.276 4.340 0.000 0.000 0.209 91 L C 2.413 179.304 176.870 0.035 0.000 1.094 91 L CA 1.409 56.276 54.840 0.044 0.000 0.763 91 L CB -0.367 41.708 42.059 0.026 0.000 0.908 91 L HN 0.195 nan 8.230 nan 0.000 0.437 92 V N -1.395 118.553 119.914 0.057 0.000 2.488 92 V HA -0.228 3.892 4.120 0.000 0.000 0.246 92 V C 2.181 178.302 176.094 0.045 0.000 1.046 92 V CA 1.352 63.677 62.300 0.042 0.000 1.053 92 V CB -0.595 31.260 31.823 0.052 0.000 0.679 92 V HN 0.444 nan 8.190 nan 0.000 0.458 93 F N 2.287 122.236 119.950 -0.002 0.000 2.146 93 F HA -0.142 4.385 4.527 0.000 0.000 0.298 93 F C 1.887 177.686 175.800 -0.002 0.000 1.096 93 F CA 2.067 60.066 58.000 -0.002 0.000 1.275 93 F CB -0.494 38.505 39.000 -0.002 0.000 1.008 93 F HN 0.219 nan 8.300 nan 0.000 0.480 94 N N -0.055 118.494 118.700 -0.253 0.000 2.515 94 N HA 0.143 4.883 4.740 0.000 0.000 0.185 94 N C 1.315 176.682 175.510 -0.238 0.000 1.109 94 N CA 0.945 53.809 53.050 -0.310 0.000 0.903 94 N CB -0.059 38.400 38.487 -0.046 0.000 0.969 94 N HN 0.506 nan 8.380 nan 0.000 0.450 95 G N -0.874 107.817 108.800 -0.181 0.000 2.176 95 G HA2 -0.321 3.639 3.960 0.000 0.000 0.253 95 G HA3 -0.321 3.639 3.960 0.000 0.000 0.253 95 G C 1.171 176.028 174.900 -0.071 0.000 0.979 95 G CA 0.552 45.578 45.100 -0.124 0.000 0.641 95 G HN 0.327 nan 8.290 nan 0.000 0.530 96 S N -0.596 115.073 115.700 -0.052 0.000 2.382 96 S HA 0.180 4.650 4.470 0.000 0.000 0.228 96 S C 1.421 176.006 174.600 -0.024 0.000 1.027 96 S CA 1.386 59.567 58.200 -0.031 0.000 0.991 96 S CB 0.044 63.233 63.200 -0.017 0.000 0.823 96 S HN 1.069 nan 8.310 nan 0.000 0.469 97 S N 0.559 116.246 115.700 -0.021 0.000 2.549 97 S HA 0.353 4.824 4.470 0.000 0.000 0.297 97 S C 1.109 175.698 174.600 -0.018 0.000 1.115 97 S CA -0.316 57.875 58.200 -0.014 0.000 1.059 97 S CB 1.522 64.720 63.200 -0.004 0.000 1.046 97 S HN 0.378 nan 8.310 nan 0.000 0.506 98 T N 0.651 115.196 114.554 -0.015 0.000 3.081 98 T HA 0.303 4.654 4.350 0.000 0.000 0.255 98 T C 1.475 176.170 174.700 -0.007 0.000 1.113 98 T CA 0.796 62.887 62.100 -0.015 0.000 1.082 98 T CB -0.385 68.476 68.868 -0.013 0.000 0.939 98 T HN 1.681 nan 8.240 nan 0.000 0.506 99 G N 0.628 109.427 108.800 -0.002 0.000 2.176 99 G HA2 -0.229 3.731 3.960 0.000 0.000 0.253 99 G HA3 -0.229 3.731 3.960 0.000 0.000 0.253 99 G C 0.220 175.123 174.900 0.004 0.000 0.979 99 G CA -0.013 45.090 45.100 0.004 0.000 0.641 99 G HN 0.936 nan 8.290 nan 0.000 0.530 100 V N 2.185 122.099 119.914 -0.000 0.000 2.361 100 V HA 0.388 4.508 4.120 0.000 0.000 0.252 100 V C -1.431 174.661 176.094 -0.003 0.000 0.986 100 V CA -0.965 61.335 62.300 -0.000 0.000 1.033 100 V CB 0.941 32.763 31.823 -0.001 0.000 1.282 100 V HN 0.387 nan 8.190 nan 0.000 0.514 101 P HA 0.435 nan 4.420 nan 0.000 0.285 101 P C -0.426 176.868 177.300 -0.010 0.000 1.259 101 P CA -0.116 62.979 63.100 -0.008 0.000 0.794 101 P CB 1.723 33.418 31.700 -0.009 0.000 0.940 102 E N 0.746 120.938 120.200 -0.013 0.000 2.285 102 E HA 0.424 4.774 4.350 0.000 0.000 0.254 102 E C -0.416 176.171 176.600 -0.021 0.000 1.011 102 E CA -1.097 55.294 56.400 -0.013 0.000 0.873 102 E CB 0.687 30.381 29.700 -0.010 0.000 1.229 102 E HN 0.276 nan 8.360 nan 0.000 0.422 103 S N -0.070 115.617 115.700 -0.022 0.000 2.572 103 S HA -0.012 4.459 4.470 0.000 0.000 0.279 103 S C 0.936 175.514 174.600 -0.038 0.000 1.341 103 S CA -0.511 57.671 58.200 -0.031 0.000 1.043 103 S CB 0.392 63.578 63.200 -0.023 0.000 0.887 103 S HN 0.599 nan 8.310 nan 0.000 0.516 104 I N 3.238 123.775 120.570 -0.055 0.000 2.394 104 I HA -0.078 4.092 4.170 0.000 0.000 0.251 104 I C 1.618 177.684 176.117 -0.086 0.000 1.136 104 I CA 1.662 62.913 61.300 -0.081 0.000 1.425 104 I CB -0.490 37.445 38.000 -0.108 0.000 1.079 104 I HN 0.709 nan 8.210 nan 0.000 0.425 105 D N -0.181 120.191 120.400 -0.047 0.000 2.263 105 D HA -0.140 4.500 4.640 0.000 0.000 0.208 105 D C 1.966 178.279 176.300 0.023 0.000 0.971 105 D CA 1.563 55.572 54.000 0.016 0.000 0.867 105 D CB -0.044 40.794 40.800 0.064 0.000 0.929 105 D HN 0.386 nan 8.370 nan 0.000 0.492 106 T N 0.663 115.216 114.554 -0.002 0.000 3.014 106 T HA 0.014 4.364 4.350 0.000 0.000 0.263 106 T C 1.969 176.664 174.700 -0.007 0.000 1.078 106 T CA -0.018 62.085 62.100 0.005 0.000 1.135 106 T CB 0.456 69.325 68.868 0.001 0.000 0.895 106 T HN 0.076 nan 8.240 nan 0.000 0.480 107 I N 1.351 121.902 120.570 -0.032 0.000 2.193 107 I HA -0.016 4.154 4.170 0.000 0.000 0.240 107 I C 2.312 178.400 176.117 -0.049 0.000 1.084 107 I CA 1.067 62.342 61.300 -0.040 0.000 1.365 107 I CB -1.303 36.661 38.000 -0.059 0.000 1.064 107 I HN 0.252 nan 8.210 nan 0.000 0.410 108 L N 0.431 121.594 121.223 -0.101 0.000 1.944 108 L HA -0.292 4.048 4.340 0.000 0.000 0.218 108 L C 2.830 179.691 176.870 -0.015 0.000 1.075 108 L CA 2.106 56.861 54.840 -0.143 0.000 0.767 108 L CB -1.044 40.780 42.059 -0.392 0.000 0.890 108 L HN 0.274 nan 8.230 nan 0.000 0.434 109 S N -0.263 115.460 115.700 0.038 0.000 2.392 109 S HA -0.236 4.234 4.470 0.000 0.000 0.232 109 S C 1.923 176.555 174.600 0.053 0.000 1.041 109 S CA 2.147 60.397 58.200 0.083 0.000 1.026 109 S CB -0.282 62.970 63.200 0.086 0.000 0.845 109 S HN 0.613 nan 8.310 nan 0.000 0.465 110 S N -1.641 114.077 115.700 0.030 0.000 2.539 110 S HA 0.406 4.876 4.470 0.000 0.000 0.221 110 S C 1.170 175.781 174.600 0.018 0.000 0.987 110 S CA -0.567 57.647 58.200 0.023 0.000 0.929 110 S CB 0.334 63.543 63.200 0.016 0.000 0.832 110 S HN 0.362 nan 8.310 nan 0.000 0.492 111 K N 0.084 120.494 120.400 0.017 0.000 2.538 111 K HA 0.414 4.734 4.320 0.000 0.000 0.215 111 K C -0.231 176.385 176.600 0.027 0.000 1.345 111 K CA 0.165 56.461 56.287 0.014 0.000 0.985 111 K CB 0.367 32.868 32.500 0.003 0.000 1.116 111 K HN 0.261 nan 8.250 nan 0.000 0.582 112 L N 1.747 122.996 121.223 0.043 0.000 3.202 112 L HA 0.158 4.498 4.340 0.000 0.000 0.278 112 L C 1.361 178.303 176.870 0.120 0.000 1.268 112 L CA 0.278 55.172 54.840 0.090 0.000 1.034 112 L CB 0.618 42.756 42.059 0.132 0.000 1.407 112 L HN -0.020 nan 8.230 nan 0.000 0.581 113 S N -0.423 115.326 115.700 0.082 0.000 2.399 113 S HA -0.164 4.306 4.470 0.000 0.000 0.231 113 S C 1.709 176.345 174.600 0.059 0.000 1.022 113 S CA 1.212 59.466 58.200 0.090 0.000 0.983 113 S CB -0.528 62.711 63.200 0.066 0.000 0.803 113 S HN 0.661 nan 8.310 nan 0.000 0.480 114 N N 1.941 120.658 118.700 0.029 0.000 2.453 114 N HA -0.036 4.704 4.740 0.000 0.000 0.183 114 N C 1.487 176.964 175.510 -0.054 0.000 1.041 114 N CA 1.179 54.224 53.050 -0.008 0.000 0.900 114 N CB -0.365 38.115 38.487 -0.011 0.000 0.961 114 N HN 0.564 nan 8.380 nan 0.000 0.443 115 I N -2.502 118.032 120.570 -0.060 0.000 4.032 115 I HA 0.232 4.402 4.170 0.000 0.000 0.313 115 I C -0.185 175.652 176.117 -0.467 0.000 1.272 115 I CA -0.077 61.069 61.300 -0.256 0.000 1.307 115 I CB 0.237 38.100 38.000 -0.228 0.000 1.155 115 I HN -0.060 nan 8.210 nan 0.000 0.431 116 W N 1.323 122.606 121.300 -0.028 0.000 2.883 116 W HA 0.613 5.273 4.660 0.000 0.000 0.335 116 W C -0.454 176.111 176.519 0.078 0.000 1.083 116 W CA -0.600 56.745 57.345 -0.000 0.000 1.233 116 W CB 1.590 30.983 29.460 -0.111 0.000 1.412 116 W HN -0.288 nan 8.180 nan 0.000 0.490 117 M N 3.007 122.836 119.600 0.382 0.000 2.259 117 M HA 0.357 4.837 4.480 0.000 0.000 0.304 117 M C -0.786 175.670 176.300 0.259 0.000 1.019 117 M CA -0.553 54.900 55.300 0.256 0.000 0.922 117 M CB 1.801 34.474 32.600 0.122 0.000 1.600 117 M HN 0.517 nan 8.290 nan 0.000 0.433 118 Q N 4.224 124.112 119.800 0.147 0.000 2.307 118 Q HA 0.257 4.597 4.340 0.000 0.000 0.259 118 Q C 0.068 176.017 176.000 -0.085 0.000 0.998 118 Q CA 0.076 55.794 55.803 -0.141 0.000 0.923 118 Q CB 0.938 29.553 28.738 -0.204 0.000 1.196 118 Q HN 0.884 nan 8.270 nan 0.000 0.416 119 R N 2.063 122.500 120.500 -0.105 0.000 2.146 119 R HA 0.148 4.488 4.340 0.000 0.000 0.206 119 R C 0.316 176.589 176.300 -0.046 0.000 1.049 119 R CA 0.480 56.553 56.100 -0.044 0.000 1.029 119 R CB 0.664 30.955 30.300 -0.015 0.000 0.949 119 R HN 0.592 nan 8.270 nan 0.000 0.471 120 Q N 0.563 120.317 119.800 -0.076 0.000 2.372 120 Q HA 0.416 4.756 4.340 0.000 0.000 0.273 120 Q C -1.657 174.309 176.000 -0.058 0.000 1.078 120 Q CA -0.508 55.276 55.803 -0.032 0.000 0.806 120 Q CB 2.993 31.750 28.738 0.032 0.000 1.332 120 Q HN 0.074 nan 8.270 nan 0.000 0.435 121 L N 4.718 125.929 121.223 -0.020 0.000 2.377 121 L HA 0.538 4.878 4.340 0.000 0.000 0.270 121 L C -1.328 175.561 176.870 0.032 0.000 0.991 121 L CA -0.441 54.390 54.840 -0.016 0.000 0.851 121 L CB 0.896 42.939 42.059 -0.027 0.000 1.218 121 L HN 0.621 nan 8.230 nan 0.000 0.420 122 I N 5.064 125.676 120.570 0.069 0.000 2.307 122 I HA 0.290 4.460 4.170 0.000 0.000 0.289 122 I C -0.156 176.000 176.117 0.065 0.000 1.021 122 I CA -0.487 60.853 61.300 0.065 0.000 1.224 122 I CB 1.290 39.318 38.000 0.046 0.000 1.376 122 I HN 0.469 nan 8.210 nan 0.000 0.470 123 K N 4.519 124.960 120.400 0.068 0.000 2.156 123 K HA 0.554 4.874 4.320 0.000 0.000 0.271 123 K C 0.340 176.981 176.600 0.069 0.000 0.995 123 K CA -0.435 55.878 56.287 0.043 0.000 0.890 123 K CB 1.786 34.298 32.500 0.020 0.000 1.073 123 K HN 0.782 nan 8.250 nan 0.000 0.454 124 G N 3.425 112.217 108.800 -0.014 0.000 4.465 124 G HA2 0.136 4.096 3.960 0.000 0.000 0.330 124 G HA3 0.136 4.096 3.960 0.000 0.000 0.330 124 G C -0.784 173.984 174.900 -0.219 0.000 1.475 124 G CA -0.494 44.573 45.100 -0.056 0.000 0.955 124 G HN 0.498 nan 8.290 nan 0.000 0.516 125 D N 0.850 121.146 120.400 -0.173 0.000 2.388 125 D HA 0.501 5.141 4.640 0.000 0.000 0.254 125 D C 0.984 177.131 176.300 -0.255 0.000 1.111 125 D CA 0.403 54.251 54.000 -0.254 0.000 0.993 125 D CB 1.784 42.463 40.800 -0.202 0.000 1.118 125 D HN 0.773 nan 8.370 nan 0.000 0.502 126 A N 0.106 122.766 122.820 -0.267 0.000 2.648 126 A HA 0.026 4.346 4.320 0.000 0.000 0.297 126 A C 0.708 178.129 177.584 -0.272 0.000 1.467 126 A CA 0.701 52.611 52.037 -0.212 0.000 0.731 126 A CB -1.944 16.977 19.000 -0.133 0.000 1.085 126 A HN 0.681 nan 8.150 nan 0.000 0.437 127 G N -0.741 107.736 108.800 -0.538 0.000 2.477 127 G HA2 0.580 4.540 3.960 0.000 0.000 0.304 127 G HA3 0.580 4.540 3.960 0.000 0.000 0.304 127 G C -0.287 174.544 174.900 -0.114 0.000 1.175 127 G CA -0.322 44.365 45.100 -0.689 0.000 0.907 127 G HN 0.628 nan 8.290 nan 0.000 0.509 128 E N -0.582 119.802 120.200 0.307 0.000 2.227 128 E HA 0.458 4.808 4.350 0.000 0.000 0.268 128 E C -0.924 175.927 176.600 0.417 0.000 0.907 128 E CA -0.588 56.006 56.400 0.323 0.000 0.786 128 E CB 2.127 31.932 29.700 0.174 0.000 1.191 128 E HN 0.296 nan 8.360 nan 0.000 0.411 129 T N 2.883 117.576 114.554 0.232 0.000 2.842 129 T HA 0.351 4.701 4.350 0.000 0.000 0.308 129 T C -0.269 174.466 174.700 0.059 0.000 1.041 129 T CA -0.560 61.595 62.100 0.092 0.000 0.964 129 T CB 0.052 68.945 68.868 0.042 0.000 0.972 129 T HN 0.181 nan 8.240 nan 0.000 0.460 130 L N 4.230 125.476 121.223 0.038 0.000 2.275 130 L HA 0.527 4.867 4.340 0.000 0.000 0.288 130 L C -0.170 176.703 176.870 0.005 0.000 1.046 130 L CA -1.076 53.776 54.840 0.021 0.000 0.805 130 L CB 0.951 43.018 42.059 0.012 0.000 1.193 130 L HN 0.386 nan 8.230 nan 0.000 0.426 131 I N 5.275 125.849 120.570 0.008 0.000 2.297 131 I HA 0.374 4.544 4.170 0.000 0.000 0.291 131 I C 0.145 176.263 176.117 0.001 0.000 1.033 131 I CA -0.121 61.182 61.300 0.006 0.000 1.253 131 I CB 1.076 39.083 38.000 0.012 0.000 1.396 131 I HN 0.459 nan 8.210 nan 0.000 0.476 132 L N 4.067 125.290 121.223 -0.000 0.000 2.322 132 L HA 0.428 4.768 4.340 0.000 0.000 0.269 132 L C 0.077 176.951 176.870 0.007 0.000 1.012 132 L CA -1.055 53.784 54.840 -0.002 0.000 0.815 132 L CB 1.712 43.765 42.059 -0.010 0.000 1.295 132 L HN 0.401 nan 8.230 nan 0.000 0.438 133 D N 0.814 121.218 120.400 0.007 0.000 2.363 133 D HA 0.312 4.952 4.640 0.000 0.000 0.263 133 D C 1.026 177.337 176.300 0.019 0.000 1.258 133 D CA 1.378 55.385 54.000 0.012 0.000 0.907 133 D CB 0.535 41.342 40.800 0.011 0.000 1.107 133 D HN 0.739 nan 8.370 nan 0.000 0.495 134 G N 2.710 111.524 108.800 0.024 0.000 2.179 134 G HA2 -0.204 3.756 3.960 0.000 0.000 0.260 134 G HA3 -0.204 3.756 3.960 0.000 0.000 0.260 134 G C -0.137 174.795 174.900 0.054 0.000 0.977 134 G CA 0.375 45.497 45.100 0.037 0.000 0.641 134 G HN 0.726 nan 8.290 nan 0.000 0.533 135 L N 0.027 121.275 121.223 0.041 0.000 2.505 135 L HA 0.779 5.119 4.340 0.000 0.000 0.259 135 L C -0.665 176.221 176.870 0.028 0.000 0.952 135 L CA -0.234 54.636 54.840 0.051 0.000 0.840 135 L CB 2.111 44.190 42.059 0.033 0.000 1.358 135 L HN 0.080 nan 8.230 nan 0.000 0.409 136 T N 3.591 118.163 114.554 0.030 0.000 2.786 136 T HA 0.600 4.950 4.350 0.000 0.000 0.283 136 T C -1.238 173.455 174.700 -0.013 0.000 0.992 136 T CA -0.324 61.776 62.100 -0.000 0.000 0.954 136 T CB 1.427 70.286 68.868 -0.015 0.000 0.934 136 T HN 0.548 nan 8.240 nan 0.000 0.440 137 V N 5.635 125.536 119.914 -0.021 0.000 2.409 137 V HA 0.622 4.742 4.120 0.000 0.000 0.291 137 V C -0.752 175.333 176.094 -0.015 0.000 1.020 137 V CA -0.806 61.481 62.300 -0.021 0.000 0.848 137 V CB 1.024 32.837 31.823 -0.017 0.000 0.990 137 V HN 0.788 nan 8.190 nan 0.000 0.430 138 R N 6.522 126.997 120.500 -0.042 0.000 2.393 138 R HA 0.718 5.058 4.340 0.000 0.000 0.310 138 R C -1.192 175.290 176.300 0.303 0.000 0.968 138 R CA -0.612 55.493 56.100 0.009 0.000 0.867 138 R CB 1.868 31.803 30.300 -0.608 0.000 1.124 138 R HN 0.679 nan 8.270 nan 0.000 0.450 139 L N 2.299 123.802 121.223 0.467 0.000 2.354 139 L HA 0.807 5.147 4.340 0.000 0.000 0.269 139 L C -0.718 176.395 176.870 0.405 0.000 1.005 139 L CA -1.197 53.874 54.840 0.386 0.000 0.819 139 L CB 2.137 44.319 42.059 0.205 0.000 1.311 139 L HN 0.307 nan 8.230 nan 0.000 0.423 140 V N 1.433 121.506 119.914 0.265 0.000 3.023 140 V HA 0.391 4.511 4.120 0.000 0.000 0.294 140 V C -1.493 174.684 176.094 0.138 0.000 1.324 140 V CA -0.625 61.708 62.300 0.056 0.000 0.979 140 V CB 2.651 34.282 31.823 -0.320 0.000 1.093 140 V HN 0.788 nan 8.190 nan 0.000 0.434 141 N N 4.979 123.791 118.700 0.188 0.000 2.434 141 N HA 0.554 5.294 4.740 0.000 0.000 0.272 141 N C -0.752 174.914 175.510 0.260 0.000 1.040 141 N CA -0.147 53.097 53.050 0.323 0.000 0.956 141 N CB 1.627 40.435 38.487 0.536 0.000 1.108 141 N HN 0.608 nan 8.380 nan 0.000 0.481 142 L N 2.654 123.868 121.223 -0.015 0.000 2.312 142 L HA 0.534 4.874 4.340 0.000 0.000 0.281 142 L C -0.508 176.164 176.870 -0.329 0.000 1.070 142 L CA -0.451 54.350 54.840 -0.065 0.000 0.805 142 L CB 0.410 42.398 42.059 -0.118 0.000 1.174 142 L HN 0.307 nan 8.230 nan 0.000 0.434 143 F N 0.038 119.980 119.950 -0.013 0.000 2.613 143 F HA 0.592 5.119 4.527 0.000 0.000 0.314 143 F C 0.333 176.128 175.800 -0.008 0.000 1.075 143 F CA -0.553 57.455 58.000 0.013 0.000 0.945 143 F CB 2.255 41.292 39.000 0.063 0.000 1.310 143 F HN 0.495 nan 8.300 nan 0.000 0.467 144 S N -0.834 114.980 115.700 0.190 0.000 2.874 144 S HA 0.409 4.879 4.470 0.000 0.000 0.318 144 S C 0.710 175.377 174.600 0.112 0.000 1.109 144 S CA 0.134 58.398 58.200 0.105 0.000 0.878 144 S CB 0.896 64.127 63.200 0.051 0.000 1.307 144 S HN 0.680 nan 8.310 nan 0.000 0.592 145 S N 0.084 115.825 115.700 0.069 0.000 2.447 145 S HA -0.034 4.436 4.470 0.000 0.000 0.233 145 S C 1.329 175.970 174.600 0.069 0.000 1.006 145 S CA 1.153 59.388 58.200 0.058 0.000 0.957 145 S CB -1.290 61.931 63.200 0.036 0.000 0.773 145 S HN 1.203 nan 8.310 nan 0.000 0.507 146 T N -1.112 113.486 114.554 0.073 0.000 3.260 146 T HA 0.580 4.930 4.350 0.000 0.000 0.254 146 T C 0.973 175.736 174.700 0.105 0.000 0.951 146 T CA 0.100 62.244 62.100 0.073 0.000 0.918 146 T CB -0.643 68.255 68.868 0.050 0.000 1.098 146 T HN 1.119 nan 8.240 nan 0.000 0.563 147 G N 1.770 110.671 108.800 0.167 0.000 2.642 147 G HA2 -0.136 3.824 3.960 0.000 0.000 0.231 147 G HA3 -0.136 3.824 3.960 0.000 0.000 0.231 147 G C -0.504 174.558 174.900 0.270 0.000 1.338 147 G CA -0.526 44.739 45.100 0.275 0.000 0.883 147 G HN 0.650 nan 8.290 nan 0.000 0.570 148 F N 1.203 121.168 119.950 0.024 0.000 2.602 148 F HA 0.463 4.990 4.527 0.000 0.000 0.367 148 F C 1.532 177.173 175.800 -0.265 0.000 1.126 148 F CA 1.309 59.022 58.000 -0.479 0.000 1.321 148 F CB 1.098 39.860 39.000 -0.397 0.000 1.094 148 F HN 0.655 nan 8.300 nan 0.000 0.594 149 K N 2.336 122.060 120.400 -1.126 0.000 2.502 149 K HA 0.446 4.766 4.320 0.000 0.000 0.211 149 K C 0.000 176.115 176.600 -0.808 0.000 1.259 149 K CA 0.458 56.338 56.287 -0.679 0.000 0.983 149 K CB 0.528 32.840 32.500 -0.313 0.000 1.054 149 K HN 0.916 nan 8.250 nan 0.000 0.572 150 G N 0.823 108.664 108.800 -1.599 0.000 2.350 150 G HA2 0.158 4.118 3.960 0.000 0.000 0.304 150 G HA3 0.158 4.118 3.960 0.000 0.000 0.304 150 G C -2.487 172.258 174.900 -0.258 0.000 1.421 150 G CA -0.926 43.694 45.100 -0.800 0.000 0.934 150 G HN 0.036 nan 8.290 nan 0.000 0.632 151 L N 0.847 122.086 121.223 0.027 0.000 2.276 151 L HA 0.792 5.132 4.340 0.000 0.000 0.286 151 L C -0.204 176.790 176.870 0.207 0.000 1.061 151 L CA -1.000 53.937 54.840 0.161 0.000 0.807 151 L CB 1.207 43.343 42.059 0.129 0.000 1.177 151 L HN 0.643 nan 8.230 nan 0.000 0.429 152 L N 7.202 128.573 121.223 0.247 0.000 2.307 152 L HA 0.552 4.892 4.340 0.000 0.000 0.284 152 L C -0.857 176.160 176.870 0.245 0.000 1.023 152 L CA -0.335 54.673 54.840 0.279 0.000 0.810 152 L CB 1.389 43.619 42.059 0.285 0.000 1.231 152 L HN 0.651 nan 8.230 nan 0.000 0.423 153 I N 4.374 125.041 120.570 0.161 0.000 2.436 153 I HA 0.378 4.548 4.170 0.000 0.000 0.289 153 I C -0.336 175.816 176.117 0.060 0.000 1.010 153 I CA -0.524 60.846 61.300 0.117 0.000 1.098 153 I CB 2.404 40.420 38.000 0.025 0.000 1.266 153 I HN 0.578 nan 8.210 nan 0.000 0.434 154 E N 7.392 127.629 120.200 0.062 0.000 2.199 154 E HA 0.603 4.953 4.350 0.000 0.000 0.265 154 E C -1.717 174.865 176.600 -0.030 0.000 0.882 154 E CA -0.616 55.773 56.400 -0.019 0.000 0.759 154 E CB 1.748 31.430 29.700 -0.029 0.000 1.148 154 E HN 0.518 nan 8.360 nan 0.000 0.412 155 L N 3.413 124.641 121.223 0.009 0.000 2.334 155 L HA 0.550 4.890 4.340 0.000 0.000 0.276 155 L C -0.283 176.683 176.870 0.160 0.000 1.014 155 L CA -0.717 54.166 54.840 0.072 0.000 0.815 155 L CB 1.893 43.992 42.059 0.067 0.000 1.268 155 L HN 0.545 nan 8.230 nan 0.000 0.428 156 Q N 1.500 121.396 119.800 0.161 0.000 2.353 156 Q HA 0.765 5.105 4.340 0.000 0.000 0.275 156 Q C -1.558 174.520 176.000 0.129 0.000 1.029 156 Q CA -0.704 55.155 55.803 0.094 0.000 0.848 156 Q CB 3.146 31.863 28.738 -0.034 0.000 1.390 156 Q HN 0.768 nan 8.270 nan 0.000 0.401 157 A N 1.116 123.959 122.820 0.038 0.000 2.475 157 A HA 0.497 4.817 4.320 0.000 0.000 0.301 157 A C -0.344 177.207 177.584 -0.054 0.000 1.059 157 A CA -0.557 51.514 52.037 0.056 0.000 0.710 157 A CB 1.141 20.269 19.000 0.213 0.000 1.288 157 A HN 0.781 nan 8.150 nan 0.000 0.408 158 D N 0.423 120.810 120.400 -0.022 0.000 2.117 158 D HA -0.046 4.594 4.640 0.000 0.000 0.198 158 D C 0.313 176.582 176.300 -0.051 0.000 0.982 158 D CA 1.269 55.246 54.000 -0.040 0.000 0.828 158 D CB 0.327 41.116 40.800 -0.018 0.000 0.967 158 D HN 0.563 nan 8.370 nan 0.000 0.464 159 E N -0.444 119.740 120.200 -0.027 0.000 2.267 159 E HA 0.470 4.820 4.350 0.000 0.000 0.258 159 E C 0.440 177.012 176.600 -0.047 0.000 1.074 159 E CA -0.424 55.962 56.400 -0.025 0.000 0.915 159 E CB 1.386 31.090 29.700 0.008 0.000 1.186 159 E HN -0.043 nan 8.360 nan 0.000 0.439 160 A N 0.724 123.523 122.820 -0.035 0.000 2.169 160 A HA 0.232 4.552 4.320 0.000 0.000 0.210 160 A C 1.449 179.069 177.584 0.059 0.000 1.168 160 A CA 0.921 52.934 52.037 -0.040 0.000 0.813 160 A CB -0.529 18.442 19.000 -0.049 0.000 0.861 160 A HN 0.622 nan 8.150 nan 0.000 0.481 161 G N 0.858 109.692 108.800 0.057 0.000 3.854 161 G HA2 -0.307 3.653 3.960 0.000 0.000 0.734 161 G HA3 -0.307 3.653 3.960 0.000 0.000 0.734 161 G C 0.338 175.299 174.900 0.103 0.000 0.872 161 G CA 1.027 46.170 45.100 0.071 0.000 0.725 161 G HN 0.581 nan 8.290 nan 0.000 1.397 162 E N 0.219 120.476 120.200 0.095 0.000 2.354 162 E HA 0.296 4.646 4.350 0.000 0.000 0.260 162 E C 0.904 177.561 176.600 0.094 0.000 1.405 162 E CA -0.481 55.965 56.400 0.076 0.000 1.728 162 E CB -0.080 29.644 29.700 0.039 0.000 1.471 162 E HN 0.389 nan 8.360 nan 0.000 0.441 163 F N 1.576 121.527 119.950 0.001 0.000 2.216 163 F HA -0.158 4.369 4.527 0.000 0.000 0.300 163 F C 1.614 177.415 175.800 0.002 0.000 1.085 163 F CA 1.554 59.553 58.000 -0.001 0.000 1.326 163 F CB 0.271 39.270 39.000 -0.003 0.000 1.027 163 F HN 0.149 nan 8.300 nan 0.000 0.497 164 E N -0.945 119.259 120.200 0.006 0.000 2.110 164 E HA -0.174 4.176 4.350 0.000 0.000 0.193 164 E C 2.033 178.566 176.600 -0.112 0.000 0.988 164 E CA 1.708 58.072 56.400 -0.061 0.000 0.804 164 E CB -0.350 29.362 29.700 0.021 0.000 0.745 164 E HN 0.336 nan 8.360 nan 0.000 0.458 165 T N 1.319 115.826 114.554 -0.078 0.000 2.867 165 T HA -0.095 4.255 4.350 0.000 0.000 0.268 165 T C 1.582 176.212 174.700 -0.117 0.000 1.057 165 T CA 0.759 62.816 62.100 -0.070 0.000 1.136 165 T CB 0.034 68.881 68.868 -0.034 0.000 0.874 165 T HN 0.034 nan 8.240 nan 0.000 0.466 166 K N 1.224 121.503 120.400 -0.201 0.000 2.002 166 K HA 0.023 4.343 4.320 0.000 0.000 0.209 166 K C 2.168 178.605 176.600 -0.272 0.000 1.048 166 K CA 1.052 57.184 56.287 -0.257 0.000 0.930 166 K CB -0.809 31.430 32.500 -0.434 0.000 0.714 166 K HN 0.330 nan 8.250 nan 0.000 0.438 167 I N 1.816 122.160 120.570 -0.376 0.000 2.264 167 I HA -0.262 3.908 4.170 0.000 0.000 0.248 167 I C 2.490 178.528 176.117 -0.131 0.000 1.111 167 I CA 1.401 62.548 61.300 -0.255 0.000 1.382 167 I CB -0.666 37.201 38.000 -0.222 0.000 1.060 167 I HN 0.103 nan 8.210 nan 0.000 0.418 168 A N 0.694 123.448 122.820 -0.110 0.000 1.858 168 A HA -0.113 4.207 4.320 0.000 0.000 0.216 168 A C 2.543 180.089 177.584 -0.063 0.000 1.190 168 A CA 1.972 53.970 52.037 -0.064 0.000 0.617 168 A CB -1.629 17.337 19.000 -0.057 0.000 0.827 168 A HN 0.429 nan 8.150 nan 0.000 0.443 169 G N 0.279 109.041 108.800 -0.063 0.000 2.553 169 G HA2 -0.255 3.705 3.960 0.000 0.000 0.218 169 G HA3 -0.255 3.705 3.960 0.000 0.000 0.218 169 G C 1.402 176.328 174.900 0.044 0.000 1.195 169 G CA 1.335 46.417 45.100 -0.030 0.000 0.779 169 G HN 0.360 nan 8.290 nan 0.000 0.577 170 I N 1.286 121.877 120.570 0.035 0.000 2.208 170 I HA -0.137 4.033 4.170 0.000 0.000 0.245 170 I C 2.605 178.704 176.117 -0.031 0.000 1.097 170 I CA 1.230 62.553 61.300 0.039 0.000 1.363 170 I CB -1.305 36.658 38.000 -0.060 0.000 1.051 170 I HN 0.373 nan 8.210 nan 0.000 0.413 171 E N 0.492 120.646 120.200 -0.077 0.000 2.204 171 E HA -0.136 4.214 4.350 0.000 0.000 0.195 171 E C 2.297 178.880 176.600 -0.029 0.000 0.990 171 E CA 1.011 57.361 56.400 -0.084 0.000 0.821 171 E CB -0.266 29.457 29.700 0.039 0.000 0.750 171 E HN 0.592 nan 8.360 nan 0.000 0.477 172 G N 0.686 109.445 108.800 -0.068 0.000 2.394 172 G HA2 -0.225 3.735 3.960 0.000 0.000 0.215 172 G HA3 -0.225 3.735 3.960 0.000 0.000 0.215 172 G C 1.293 176.106 174.900 -0.144 0.000 1.165 172 G CA 0.432 45.457 45.100 -0.125 0.000 0.784 172 G HN 0.272 nan 8.290 nan 0.000 0.535 173 H N -0.104 118.939 119.070 -0.044 0.000 2.421 173 H HA 0.020 4.576 4.556 0.000 0.000 0.298 173 H C 2.639 177.936 175.328 -0.051 0.000 1.087 173 H CA 0.842 56.864 56.048 -0.043 0.000 1.330 173 H CB -0.035 29.697 29.762 -0.049 0.000 1.388 173 H HN 0.189 nan 8.280 nan 0.000 0.526 174 L N 0.621 121.857 121.223 0.021 0.000 2.017 174 L HA -0.118 4.222 4.340 0.000 0.000 0.208 174 L C 2.793 179.675 176.870 0.020 0.000 1.073 174 L CA 1.608 56.421 54.840 -0.045 0.000 0.745 174 L CB -0.841 41.069 42.059 -0.248 0.000 0.894 174 L HN 0.182 nan 8.230 nan 0.000 0.432 175 A N -0.928 121.918 122.820 0.044 0.000 1.858 175 A HA -0.279 4.041 4.320 0.000 0.000 0.216 175 A C 2.308 179.907 177.584 0.026 0.000 1.190 175 A CA 1.771 53.840 52.037 0.053 0.000 0.617 175 A CB -0.745 18.280 19.000 0.041 0.000 0.827 175 A HN 0.500 nan 8.150 nan 0.000 0.443 176 E N 0.295 120.501 120.200 0.011 0.000 2.169 176 E HA -0.226 4.124 4.350 0.000 0.000 0.202 176 E C 1.553 178.167 176.600 0.024 0.000 1.016 176 E CA 1.773 58.181 56.400 0.013 0.000 0.817 176 E CB -0.315 29.398 29.700 0.022 0.000 0.736 176 E HN 0.810 nan 8.360 nan 0.000 0.462 177 I N -3.133 117.454 120.570 0.029 0.000 3.855 177 I HA 0.307 4.477 4.170 0.000 0.000 0.327 177 I C -0.084 176.043 176.117 0.017 0.000 1.359 177 I CA -0.401 60.912 61.300 0.022 0.000 1.142 177 I CB 0.403 38.415 38.000 0.020 0.000 1.041 177 I HN -0.077 nan 8.210 nan 0.000 0.403 178 R N 1.085 121.598 120.500 0.022 0.000 3.774 178 R HA -0.128 4.212 4.340 0.000 0.000 0.320 178 R C 0.179 176.499 176.300 0.033 0.000 1.175 178 R CA 0.736 56.849 56.100 0.022 0.000 0.849 178 R CB -2.463 27.845 30.300 0.012 0.000 1.365 178 R HN 0.664 nan 8.270 nan 0.000 0.502 179 A N 0.321 123.170 122.820 0.049 0.000 3.094 179 A HA 0.308 4.628 4.320 0.000 0.000 0.288 179 A C 1.131 178.828 177.584 0.189 0.000 1.519 179 A CA -0.379 51.703 52.037 0.076 0.000 1.227 179 A CB 0.060 19.070 19.000 0.016 0.000 1.175 179 A HN 0.308 nan 8.150 nan 0.000 0.568 180 K N 0.388 120.857 120.400 0.115 0.000 1.967 180 K HA -0.075 4.245 4.320 0.000 0.000 0.212 180 K C 0.092 176.694 176.600 0.003 0.000 1.044 180 K CA 1.080 57.412 56.287 0.074 0.000 0.942 180 K CB -0.057 32.448 32.500 0.009 0.000 0.726 180 K HN 0.507 nan 8.250 nan 0.000 0.440 181 E N 0.436 120.621 120.200 -0.026 0.000 2.194 181 E HA 0.162 4.512 4.350 0.000 0.000 0.284 181 E C -1.314 175.260 176.600 -0.043 0.000 1.035 181 E CA -0.092 56.233 56.400 -0.124 0.000 0.836 181 E CB 0.628 30.270 29.700 -0.097 0.000 1.070 181 E HN 0.135 nan 8.360 nan 0.000 0.401 182 Y N 0.025 120.265 120.300 -0.100 0.000 2.521 182 Y HA 0.428 4.978 4.550 0.000 0.000 0.326 182 Y C -1.190 174.664 175.900 -0.077 0.000 1.176 182 Y CA -1.345 56.679 58.100 -0.126 0.000 1.079 182 Y CB 0.900 39.291 38.460 -0.113 0.000 1.341 182 Y HN 0.223 nan 8.280 nan 0.000 0.456 183 K N 2.414 122.898 120.400 0.140 0.000 2.240 183 K HA 0.663 4.983 4.320 0.000 0.000 0.271 183 K C -1.040 175.658 176.600 0.163 0.000 1.018 183 K CA -0.350 56.002 56.287 0.108 0.000 0.874 183 K CB 1.244 33.791 32.500 0.079 0.000 1.098 183 K HN 0.898 nan 8.250 nan 0.000 0.458 184 T N 1.490 116.127 114.554 0.139 0.000 2.929 184 T HA 0.328 4.678 4.350 0.000 0.000 0.284 184 T C -0.981 173.738 174.700 0.031 0.000 1.014 184 T CA -0.626 61.533 62.100 0.099 0.000 1.051 184 T CB 1.516 70.463 68.868 0.131 0.000 1.028 184 T HN 0.474 nan 8.240 nan 0.000 0.485 185 S N 0.746 116.448 115.700 0.003 0.000 2.668 185 S HA 0.477 4.947 4.470 0.000 0.000 0.277 185 S C -0.003 174.602 174.600 0.009 0.000 1.170 185 S CA -0.679 57.508 58.200 -0.021 0.000 0.994 185 S CB 0.734 63.881 63.200 -0.089 0.000 1.051 185 S HN 0.731 nan 8.310 nan 0.000 0.484 186 S N 2.655 118.382 115.700 0.045 0.000 2.855 186 S HA 0.324 4.794 4.470 0.000 0.000 0.249 186 S C 0.032 174.690 174.600 0.097 0.000 1.033 186 S CA -0.670 57.590 58.200 0.099 0.000 1.038 186 S CB -0.129 63.161 63.200 0.150 0.000 0.960 186 S HN 0.670 nan 8.310 nan 0.000 0.548 187 D N 2.413 122.863 120.400 0.083 0.000 2.232 187 D HA 0.325 4.966 4.640 0.000 0.000 0.242 187 D C 0.401 176.823 176.300 0.203 0.000 1.330 187 D CA 0.496 54.585 54.000 0.148 0.000 0.954 187 D CB 0.463 41.364 40.800 0.169 0.000 1.202 187 D HN 0.386 nan 8.370 nan 0.000 0.530 188 S N -1.784 114.073 115.700 0.263 0.000 2.727 188 S HA 0.666 5.136 4.470 0.000 0.000 0.278 188 S C -1.461 173.179 174.600 0.066 0.000 1.186 188 S CA -0.702 57.599 58.200 0.168 0.000 0.836 188 S CB 0.634 63.883 63.200 0.081 0.000 1.186 188 S HN 0.338 nan 8.310 nan 0.000 0.499 196 E N 2.935 123.117 120.200 -0.030 0.000 2.130 196 E HA -0.158 4.192 4.350 0.000 0.000 0.196 196 E C 1.491 178.068 176.600 -0.037 0.000 0.998 196 E CA 1.339 57.713 56.400 -0.044 0.000 0.806 196 E CB 0.028 29.681 29.700 -0.078 0.000 0.738 196 E HN 0.697 nan 8.360 nan 0.000 0.459 197 I N -0.012 120.534 120.570 -0.039 0.000 2.315 197 I HA -0.249 3.921 4.170 0.000 0.000 0.248 197 I C 1.829 177.990 176.117 0.072 0.000 1.117 197 I CA 0.912 62.191 61.300 -0.036 0.000 1.404 197 I CB -0.849 37.137 38.000 -0.023 0.000 1.071 197 I HN 0.295 nan 8.210 nan 0.000 0.419 198 C N 0.626 119.970 119.300 0.073 0.000 2.466 198 C HA -0.102 4.358 4.460 0.000 0.000 0.278 198 C C 2.355 177.440 174.990 0.159 0.000 1.288 198 C CA 0.499 59.583 59.018 0.111 0.000 1.722 198 C CB -0.905 26.868 27.740 0.055 0.000 2.017 198 C HN 0.488 nan 8.230 nan 0.000 0.488 199 D N 0.797 121.269 120.400 0.120 0.000 2.117 199 D HA -0.116 4.524 4.640 0.000 0.000 0.197 199 D C 1.912 178.346 176.300 0.223 0.000 0.987 199 D CA 0.909 55.011 54.000 0.170 0.000 0.829 199 D CB -0.587 40.268 40.800 0.092 0.000 0.961 199 D HN 0.290 nan 8.370 nan 0.000 0.460 200 L N 1.087 122.411 121.223 0.169 0.000 2.012 200 L HA -0.132 4.208 4.340 0.000 0.000 0.210 200 L C 2.127 179.293 176.870 0.494 0.000 1.073 200 L CA 1.987 56.963 54.840 0.226 0.000 0.748 200 L CB -0.913 41.178 42.059 0.054 0.000 0.891 200 L HN -0.007 nan 8.230 nan 0.000 0.431 201 A N -1.797 121.334 122.820 0.518 0.000 1.972 201 A HA -0.264 4.056 4.320 0.000 0.000 0.219 201 A C 2.266 180.135 177.584 0.475 0.000 1.169 201 A CA 1.714 54.095 52.037 0.574 0.000 0.635 201 A CB -1.067 18.176 19.000 0.405 0.000 0.810 201 A HN 0.636 nan 8.150 nan 0.000 0.446 202 Y N 0.563 121.008 120.300 0.241 0.000 2.133 202 Y HA -0.194 4.356 4.550 0.000 0.000 0.287 202 Y C 2.419 178.413 175.900 0.156 0.000 1.134 202 Y CA 2.062 60.260 58.100 0.164 0.000 1.133 202 Y CB -0.810 37.716 38.460 0.110 0.000 0.987 202 Y HN 0.442 nan 8.280 nan 0.000 0.502 203 Q N -1.295 118.547 119.800 0.070 0.000 2.248 203 Q HA -0.273 4.068 4.340 0.000 0.000 0.208 203 Q C 1.930 177.874 176.000 -0.093 0.000 0.984 203 Q CA 2.058 57.813 55.803 -0.080 0.000 0.875 203 Q CB -0.405 28.332 28.738 -0.002 0.000 0.910 203 Q HN 0.589 nan 8.270 nan 0.000 0.433 204 Y N -0.542 119.788 120.300 0.049 0.000 2.153 204 Y HA -0.223 4.327 4.550 0.000 0.000 0.289 204 Y C 2.315 178.159 175.900 -0.095 0.000 1.127 204 Y CA 1.093 59.220 58.100 0.045 0.000 1.131 204 Y CB -0.280 38.342 38.460 0.269 0.000 0.995 204 Y HN -0.115 nan 8.280 nan 0.000 0.505 205 V N 0.352 120.392 119.914 0.211 0.000 2.282 205 V HA -0.350 3.770 4.120 0.000 0.000 0.249 205 V C 2.454 178.400 176.094 -0.247 0.000 1.057 205 V CA 1.952 64.242 62.300 -0.017 0.000 1.032 205 V CB -0.517 31.229 31.823 -0.129 0.000 0.645 205 V HN 0.334 nan 8.190 nan 0.000 0.447 206 R N 0.363 120.685 120.500 -0.296 0.000 2.080 206 R HA -0.104 4.236 4.340 0.000 0.000 0.236 206 R C 2.401 178.586 176.300 -0.192 0.000 1.137 206 R CA 1.773 57.702 56.100 -0.284 0.000 0.943 206 R CB -1.374 28.688 30.300 -0.396 0.000 0.846 206 R HN 0.542 nan 8.270 nan 0.000 0.431 207 A N 0.642 123.349 122.820 -0.188 0.000 2.070 207 A HA -0.065 4.255 4.320 0.000 0.000 0.220 207 A C 2.051 179.546 177.584 -0.149 0.000 1.159 207 A CA 1.099 53.067 52.037 -0.115 0.000 0.656 207 A CB -0.277 18.651 19.000 -0.121 0.000 0.800 207 A HN 0.234 nan 8.150 nan 0.000 0.453 208 L N -1.196 119.815 121.223 -0.354 0.000 2.693 208 L HA 0.163 4.503 4.340 0.000 0.000 0.235 208 L C 0.258 176.953 176.870 -0.292 0.000 1.127 208 L CA -0.361 54.158 54.840 -0.536 0.000 0.914 208 L CB -0.248 41.224 42.059 -0.978 0.000 1.193 208 L HN 0.360 nan 8.230 nan 0.000 0.502 209 E N 0.000 120.087 120.200 -0.189 0.000 2.725 209 E HA 0.000 4.350 4.350 0.000 0.000 0.291 209 E CA 0.000 56.346 56.400 -0.089 0.000 0.976 209 E CB 0.000 29.688 29.700 -0.020 0.000 0.812 209 E HN 0.000 nan 8.360 nan 0.000 0.440