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 3isa_1_D DATA FIRST_RESID 5 DATA SEQUENCE SASLPLAIER RPAAWTFTLS RPEKRNALSA ELVEALIDGV DAAHREQVPL DATA SEQUENCE LVFAGAGRNF SAGFDFTDYE TQSEGDLLLR MVRIEMLLQR VAGSPSLTLA DATA SEQUENCE LAHGRNFGAG VDLFAACKWR YCTPEAGFRM PGLKFGLVLG TRRFRDIVGA DATA SEQUENCE DQALSILGSA RAFDADEARR IGFVRDCAAQ AQWPALIDAA AEAATALDPA DATA SEQUENCE TRATLHRVLR DDHDDADLAA LARSAAQPGF KARIRDYLAQ PA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 5 S HA 0.000 nan 4.470 nan 0.000 0.327 5 S C 0.000 174.600 174.600 0.001 0.000 1.055 5 S CA 0.000 58.201 58.200 0.002 0.000 1.107 5 S CB 0.000 63.201 63.200 0.002 0.000 0.593 6 A N 1.707 124.527 122.820 -0.001 0.000 2.275 6 A HA 0.702 5.065 4.320 0.073 0.000 0.212 6 A C 0.907 178.489 177.584 -0.003 0.000 1.201 6 A CA 0.270 52.305 52.037 -0.002 0.000 0.843 6 A CB -0.198 18.800 19.000 -0.003 0.000 0.873 6 A HN 0.464 nan 8.150 nan 0.000 0.492 7 S N -0.963 114.737 115.700 -0.001 0.000 2.669 7 S HA 0.545 5.059 4.470 0.073 0.000 0.270 7 S C -0.532 174.069 174.600 0.000 0.000 1.225 7 S CA -0.212 57.988 58.200 -0.001 0.000 0.991 7 S CB 1.226 64.426 63.200 -0.000 0.000 0.987 7 S HN 0.355 nan 8.310 nan 0.000 0.552 8 L N 3.584 124.808 121.223 0.001 0.000 2.495 8 L HA 0.418 4.802 4.340 0.073 0.000 0.248 8 L C -1.933 174.943 176.870 0.010 0.000 1.229 8 L CA -1.568 53.274 54.840 0.003 0.000 0.942 8 L CB 1.168 43.224 42.059 -0.005 0.000 1.242 8 L HN 0.372 nan 8.230 nan 0.000 0.484 9 P HA -0.044 nan 4.420 nan 0.000 0.229 9 P C -0.023 177.297 177.300 0.032 0.000 1.160 9 P CA 0.463 63.573 63.100 0.017 0.000 0.777 9 P CB 0.470 32.176 31.700 0.010 0.000 0.814 10 L N -0.038 121.211 121.223 0.044 0.000 2.372 10 L HA 0.690 5.073 4.340 0.073 0.000 0.274 10 L C -0.903 175.994 176.870 0.044 0.000 0.988 10 L CA -1.199 53.685 54.840 0.074 0.000 0.833 10 L CB 1.548 43.682 42.059 0.124 0.000 1.236 10 L HN -0.170 nan 8.230 nan 0.000 0.410 11 A N 6.290 129.126 122.820 0.028 0.000 2.309 11 A HA 0.788 5.151 4.320 0.073 0.000 0.298 11 A C -0.597 176.937 177.584 -0.083 0.000 1.165 11 A CA -0.366 51.654 52.037 -0.028 0.000 0.821 11 A CB 0.245 19.230 19.000 -0.025 0.000 1.102 11 A HN 0.685 nan 8.150 nan 0.000 0.500 12 I N 1.937 122.398 120.570 -0.183 0.000 2.410 12 I HA 0.283 4.497 4.170 0.073 0.000 0.286 12 I C 0.082 175.955 176.117 -0.408 0.000 1.009 12 I CA -0.216 60.855 61.300 -0.381 0.000 1.111 12 I CB 1.765 39.461 38.000 -0.506 0.000 1.262 12 I HN 0.781 nan 8.210 nan 0.000 0.443 13 E N 7.530 127.497 120.200 -0.389 0.000 2.146 13 E HA 0.392 4.786 4.350 0.073 0.000 0.282 13 E C -0.839 175.486 176.600 -0.457 0.000 0.989 13 E CA -0.723 55.479 56.400 -0.330 0.000 0.799 13 E CB 0.970 30.557 29.700 -0.188 0.000 1.088 13 E HN 0.514 nan 8.360 nan 0.000 0.397 14 R N 4.058 124.252 120.500 -0.511 0.000 2.295 14 R HA 0.466 4.850 4.340 0.073 0.000 0.324 14 R C -0.249 175.946 176.300 -0.175 0.000 0.968 14 R CA -0.860 54.882 56.100 -0.598 0.000 0.837 14 R CB 1.298 31.072 30.300 -0.876 0.000 1.133 14 R HN 0.356 nan 8.270 nan 0.000 0.450 15 R N 2.269 122.784 120.500 0.025 0.000 2.888 15 R HA 0.319 4.703 4.340 0.073 0.000 0.266 15 R C -1.915 174.464 176.300 0.132 0.000 1.020 15 R CA -2.398 53.735 56.100 0.056 0.000 0.963 15 R CB 0.690 31.006 30.300 0.028 0.000 1.197 15 R HN 0.294 nan 8.270 nan 0.000 0.481 16 P HA -0.089 nan 4.420 nan 0.000 0.215 16 P C 0.727 178.055 177.300 0.048 0.000 1.153 16 P CA 1.577 64.717 63.100 0.067 0.000 0.853 16 P CB 0.268 31.988 31.700 0.033 0.000 0.788 17 A N -2.009 120.831 122.820 0.033 0.000 2.195 17 A HA 0.556 4.920 4.320 0.073 0.000 0.210 17 A C 0.965 178.549 177.584 -0.001 0.000 1.165 17 A CA 0.749 52.786 52.037 0.000 0.000 0.806 17 A CB -0.192 18.802 19.000 -0.011 0.000 0.847 17 A HN 0.244 nan 8.150 nan 0.000 0.482 18 A N -1.501 121.356 122.820 0.061 0.000 2.540 18 A HA 0.536 4.900 4.320 0.073 0.000 0.297 18 A C -1.958 175.774 177.584 0.245 0.000 1.056 18 A CA -0.412 51.672 52.037 0.078 0.000 0.700 18 A CB 0.533 19.550 19.000 0.029 0.000 1.280 18 A HN 0.262 nan 8.150 nan 0.000 0.398 19 W N 1.152 122.362 121.300 -0.150 0.000 2.520 19 W HA 0.663 5.348 4.660 0.042 0.000 0.323 19 W C -0.228 176.070 176.519 -0.368 0.000 1.062 19 W CA -0.584 56.578 57.345 -0.305 0.000 1.215 19 W CB 2.016 31.214 29.460 -0.436 0.000 1.340 19 W HN 0.568 nan 8.180 nan 0.000 0.516 20 T N 4.428 118.854 114.554 -0.213 0.000 2.758 20 T HA 0.425 4.819 4.350 0.073 0.000 0.285 20 T C -0.855 173.639 174.700 -0.342 0.000 0.981 20 T CA -0.381 61.605 62.100 -0.189 0.000 0.965 20 T CB 0.140 68.963 68.868 -0.074 0.000 0.927 20 T HN -0.039 nan 8.240 nan 0.000 0.448 21 F N 2.455 122.295 119.950 -0.183 0.000 2.350 21 F HA 0.308 4.860 4.527 0.041 0.000 0.365 21 F C 1.082 176.869 175.800 -0.021 0.000 1.122 21 F CA -0.758 57.160 58.000 -0.135 0.000 1.139 21 F CB 0.769 39.596 39.000 -0.288 0.000 1.220 21 F HN 0.345 nan 8.300 nan 0.000 0.499 22 T N 5.395 120.025 114.554 0.127 0.000 2.753 22 T HA 0.364 4.758 4.350 0.073 0.000 0.297 22 T C -0.027 174.737 174.700 0.106 0.000 0.981 22 T CA -0.589 61.584 62.100 0.121 0.000 0.956 22 T CB 0.286 69.203 68.868 0.082 0.000 0.936 22 T HN 0.122 nan 8.240 nan 0.000 0.463 23 L N 3.396 124.666 121.223 0.080 0.000 2.513 23 L HA 0.173 4.557 4.340 0.073 0.000 0.272 23 L C 0.924 177.815 176.870 0.035 0.000 1.187 23 L CA 0.706 55.563 54.840 0.029 0.000 0.895 23 L CB 0.486 42.498 42.059 -0.079 0.000 1.147 23 L HN 0.591 nan 8.230 nan 0.000 0.483 24 S N 3.970 119.690 115.700 0.033 0.000 2.327 24 S HA 0.361 4.875 4.470 0.073 0.000 0.203 24 S C 0.204 174.818 174.600 0.023 0.000 1.326 24 S CA -0.600 57.621 58.200 0.034 0.000 1.248 24 S CB -0.066 63.154 63.200 0.032 0.000 1.199 24 S HN 0.494 nan 8.310 nan 0.000 0.422 25 R N 1.910 122.421 120.500 0.019 0.000 2.983 25 R HA 0.221 4.605 4.340 0.073 0.000 0.300 25 R C -2.242 174.070 176.300 0.021 0.000 1.367 25 R CA -1.553 54.554 56.100 0.013 0.000 1.564 25 R CB 0.622 30.923 30.300 0.001 0.000 1.314 25 R HN 0.189 nan 8.270 nan 0.000 0.622 26 P HA -0.101 nan 4.420 nan 0.000 0.233 26 P C 0.290 177.610 177.300 0.033 0.000 1.167 26 P CA 0.956 64.080 63.100 0.040 0.000 0.770 26 P CB 0.527 32.259 31.700 0.052 0.000 0.837 27 E N 0.002 120.217 120.200 0.024 0.000 2.478 27 E HA 0.017 4.411 4.350 0.073 0.000 0.194 27 E C 0.945 177.556 176.600 0.019 0.000 1.045 27 E CA 0.586 56.999 56.400 0.020 0.000 0.868 27 E CB 0.067 29.776 29.700 0.015 0.000 0.885 27 E HN 0.267 nan 8.360 nan 0.000 0.505 28 K N 0.360 120.771 120.400 0.018 0.000 2.564 28 K HA 0.241 4.605 4.320 0.073 0.000 0.205 28 K C -0.183 176.433 176.600 0.026 0.000 1.053 28 K CA -0.344 55.953 56.287 0.017 0.000 1.072 28 K CB 0.733 33.236 32.500 0.004 0.000 0.822 28 K HN 0.020 nan 8.250 nan 0.000 0.497 29 R N 1.165 121.686 120.500 0.035 0.000 3.641 29 R HA -0.189 4.195 4.340 0.073 0.000 0.286 29 R C -0.589 175.738 176.300 0.045 0.000 1.153 29 R CA 0.513 56.643 56.100 0.051 0.000 0.775 29 R CB -1.946 28.402 30.300 0.080 0.000 1.215 29 R HN 0.287 nan 8.270 nan 0.000 0.474 30 N N -2.251 116.462 118.700 0.022 0.000 2.721 30 N HA -0.205 4.579 4.740 0.073 0.000 0.249 30 N C 0.032 175.540 175.510 -0.003 0.000 1.072 30 N CA 1.429 54.478 53.050 -0.001 0.000 0.710 30 N CB -0.948 37.521 38.487 -0.030 0.000 0.993 30 N HN 0.652 nan 8.380 nan 0.000 0.547 31 A N 0.018 122.840 122.820 0.004 0.000 2.445 31 A HA 0.413 4.776 4.320 0.073 0.000 0.242 31 A C 0.857 178.401 177.584 -0.065 0.000 1.075 31 A CA -0.169 51.860 52.037 -0.012 0.000 0.777 31 A CB 0.380 19.368 19.000 -0.020 0.000 1.013 31 A HN 0.324 nan 8.150 nan 0.000 0.493 32 L N 3.290 124.454 121.223 -0.098 0.000 2.356 32 L HA 0.183 4.567 4.340 0.073 0.000 0.282 32 L C 0.914 177.628 176.870 -0.260 0.000 1.132 32 L CA -0.356 54.409 54.840 -0.125 0.000 0.923 32 L CB -0.171 41.851 42.059 -0.062 0.000 1.278 32 L HN 0.859 nan 8.230 nan 0.000 0.436 33 S N 1.450 117.032 115.700 -0.196 0.000 2.600 33 S HA 0.328 4.842 4.470 0.073 0.000 0.265 33 S C 1.389 175.890 174.600 -0.164 0.000 1.325 33 S CA -0.143 57.929 58.200 -0.214 0.000 1.002 33 S CB 1.687 64.813 63.200 -0.124 0.000 0.921 33 S HN 0.578 nan 8.310 nan 0.000 0.554 34 A N 0.611 123.343 122.820 -0.145 0.000 1.917 34 A HA -0.166 4.198 4.320 0.073 0.000 0.219 34 A C 2.157 179.720 177.584 -0.034 0.000 1.182 34 A CA 1.860 53.856 52.037 -0.070 0.000 0.633 34 A CB -1.256 17.721 19.000 -0.038 0.000 0.819 34 A HN 1.003 nan 8.150 nan 0.000 0.448 35 E N -0.759 119.421 120.200 -0.033 0.000 2.058 35 E HA -0.221 4.173 4.350 0.073 0.000 0.194 35 E C 1.940 178.540 176.600 -0.001 0.000 0.997 35 E CA 1.498 57.891 56.400 -0.011 0.000 0.801 35 E CB -0.197 29.496 29.700 -0.012 0.000 0.746 35 E HN 0.455 nan 8.360 nan 0.000 0.450 36 L N 0.568 121.783 121.223 -0.013 0.000 2.046 36 L HA -0.150 4.234 4.340 0.073 0.000 0.208 36 L C 2.301 179.182 176.870 0.019 0.000 1.077 36 L CA 1.353 56.196 54.840 0.005 0.000 0.747 36 L CB -0.629 41.423 42.059 -0.011 0.000 0.896 36 L HN 0.013 nan 8.230 nan 0.000 0.432 37 V N -0.063 119.852 119.914 0.002 0.000 2.287 37 V HA -0.259 3.905 4.120 0.073 0.000 0.248 37 V C 2.675 178.789 176.094 0.033 0.000 1.053 37 V CA 1.883 64.194 62.300 0.018 0.000 1.027 37 V CB -0.744 31.087 31.823 0.013 0.000 0.646 37 V HN 0.450 nan 8.190 nan 0.000 0.447 38 E N 0.331 120.549 120.200 0.030 0.000 2.110 38 E HA -0.177 4.217 4.350 0.073 0.000 0.193 38 E C 2.352 178.986 176.600 0.058 0.000 0.988 38 E CA 1.511 57.935 56.400 0.039 0.000 0.804 38 E CB -0.605 29.113 29.700 0.032 0.000 0.745 38 E HN 0.588 nan 8.360 nan 0.000 0.458 39 A N 0.994 123.852 122.820 0.062 0.000 1.902 39 A HA -0.131 4.233 4.320 0.073 0.000 0.217 39 A C 2.395 180.060 177.584 0.135 0.000 1.181 39 A CA 1.062 53.154 52.037 0.092 0.000 0.623 39 A CB -0.666 18.384 19.000 0.082 0.000 0.818 39 A HN 0.183 nan 8.150 nan 0.000 0.443 40 L N -0.662 120.628 121.223 0.112 0.000 2.056 40 L HA -0.156 4.227 4.340 0.073 0.000 0.207 40 L C 2.487 179.400 176.870 0.071 0.000 1.078 40 L CA 1.217 56.118 54.840 0.102 0.000 0.749 40 L CB -0.411 41.691 42.059 0.072 0.000 0.901 40 L HN 0.379 nan 8.230 nan 0.000 0.433 41 I N -0.187 120.422 120.570 0.065 0.000 2.163 41 I HA -0.338 3.876 4.170 0.073 0.000 0.243 41 I C 2.239 178.410 176.117 0.090 0.000 1.085 41 I CA 1.614 62.949 61.300 0.059 0.000 1.347 41 I CB -0.332 37.695 38.000 0.046 0.000 1.044 41 I HN 0.321 nan 8.210 nan 0.000 0.408 42 D N 0.850 121.315 120.400 0.108 0.000 2.106 42 D HA -0.176 4.508 4.640 0.073 0.000 0.191 42 D C 2.175 178.606 176.300 0.218 0.000 0.997 42 D CA 1.852 55.933 54.000 0.135 0.000 0.834 42 D CB -0.343 40.529 40.800 0.120 0.000 0.956 42 D HN 0.290 nan 8.370 nan 0.000 0.448 43 G N -0.174 108.808 108.800 0.303 0.000 2.421 43 G HA2 -0.209 3.795 3.960 0.073 0.000 0.216 43 G HA3 -0.209 3.795 3.960 0.073 0.000 0.216 43 G C 1.881 177.134 174.900 0.589 0.000 1.171 43 G CA 1.072 46.520 45.100 0.580 0.000 0.775 43 G HN 0.315 nan 8.290 nan 0.000 0.543 44 V N 1.434 121.493 119.914 0.242 0.000 2.295 44 V HA -0.165 3.998 4.120 0.073 0.000 0.246 44 V C 2.601 178.790 176.094 0.159 0.000 1.049 44 V CA 2.237 64.610 62.300 0.122 0.000 1.024 44 V CB -0.456 31.369 31.823 0.004 0.000 0.648 44 V HN 0.266 nan 8.190 nan 0.000 0.447 45 D N 0.403 120.887 120.400 0.140 0.000 2.123 45 D HA -0.133 4.551 4.640 0.073 0.000 0.196 45 D C 2.206 178.580 176.300 0.122 0.000 0.992 45 D CA 1.674 55.734 54.000 0.100 0.000 0.833 45 D CB -0.378 40.457 40.800 0.058 0.000 0.954 45 D HN 0.449 nan 8.370 nan 0.000 0.455 46 A N 0.917 123.849 122.820 0.186 0.000 1.898 46 A HA -0.011 4.352 4.320 0.073 0.000 0.216 46 A C 2.309 179.906 177.584 0.022 0.000 1.181 46 A CA 2.118 54.279 52.037 0.208 0.000 0.620 46 A CB -0.743 18.497 19.000 0.401 0.000 0.819 46 A HN 0.228 nan 8.150 nan 0.000 0.442 47 A N -1.292 121.433 122.820 -0.159 0.000 1.933 47 A HA -0.227 4.136 4.320 0.073 0.000 0.218 47 A C 2.135 179.546 177.584 -0.289 0.000 1.175 47 A CA 1.842 53.481 52.037 -0.663 0.000 0.628 47 A CB -0.895 17.790 19.000 -0.525 0.000 0.814 47 A HN 0.706 nan 8.150 nan 0.000 0.444 48 H N 0.186 119.163 119.070 -0.155 0.000 2.321 48 H HA -0.041 4.557 4.556 0.071 0.000 0.300 48 H C 2.238 177.513 175.328 -0.088 0.000 1.087 48 H CA 1.892 57.884 56.048 -0.094 0.000 1.319 48 H CB -0.155 29.585 29.762 -0.037 0.000 1.379 48 H HN 0.471 nan 8.280 nan 0.000 0.501 49 R N 0.286 120.877 120.500 0.152 0.000 2.096 49 R HA -0.104 4.280 4.340 0.073 0.000 0.235 49 R C 1.967 178.281 176.300 0.023 0.000 1.127 49 R CA 1.592 57.746 56.100 0.090 0.000 0.968 49 R CB -0.045 30.293 30.300 0.062 0.000 0.861 49 R HN 0.522 nan 8.270 nan 0.000 0.440 50 E N 0.449 120.619 120.200 -0.050 0.000 2.479 50 E HA -0.016 4.378 4.350 0.073 0.000 0.193 50 E C -0.291 176.229 176.600 -0.135 0.000 1.049 50 E CA -0.138 56.216 56.400 -0.076 0.000 0.870 50 E CB 0.378 30.041 29.700 -0.061 0.000 0.944 50 E HN 0.204 nan 8.360 nan 0.000 0.492 51 Q N 0.140 119.848 119.800 -0.154 0.000 2.453 51 Q HA -0.174 4.210 4.340 0.073 0.000 0.294 51 Q C -0.613 175.259 176.000 -0.212 0.000 1.295 51 Q CA 0.067 55.765 55.803 -0.175 0.000 0.853 51 Q CB -1.652 27.015 28.738 -0.118 0.000 1.193 51 Q HN 0.117 nan 8.270 nan 0.000 0.461 52 V N 0.619 120.336 119.914 -0.329 0.000 2.557 52 V HA -0.072 4.092 4.120 0.073 0.000 0.301 52 V C -1.022 174.934 176.094 -0.230 0.000 1.026 52 V CA -0.207 61.872 62.300 -0.369 0.000 1.137 52 V CB 0.566 31.931 31.823 -0.763 0.000 0.917 52 V HN 0.243 nan 8.190 nan 0.000 0.484 53 P HA -0.031 nan 4.420 nan 0.000 0.216 53 P C -0.077 177.159 177.300 -0.107 0.000 1.153 53 P CA 0.748 63.776 63.100 -0.120 0.000 0.848 53 P CB 0.257 31.900 31.700 -0.095 0.000 0.787 54 L N -0.817 120.345 121.223 -0.101 0.000 2.381 54 L HA 0.397 4.781 4.340 0.073 0.000 0.274 54 L C -1.342 175.511 176.870 -0.029 0.000 0.988 54 L CA -0.777 54.013 54.840 -0.083 0.000 0.824 54 L CB 1.210 43.208 42.059 -0.102 0.000 1.263 54 L HN -0.262 nan 8.230 nan 0.000 0.410 55 L N 5.978 127.213 121.223 0.020 0.000 2.272 55 L HA 0.626 5.009 4.340 0.073 0.000 0.289 55 L C -0.696 176.199 176.870 0.042 0.000 1.032 55 L CA -0.958 53.937 54.840 0.092 0.000 0.810 55 L CB 1.663 43.827 42.059 0.175 0.000 1.205 55 L HN 0.318 nan 8.230 nan 0.000 0.422 56 V N 3.460 123.366 119.914 -0.013 0.000 2.435 56 V HA 0.435 4.598 4.120 0.073 0.000 0.290 56 V C -0.449 175.601 176.094 -0.074 0.000 1.030 56 V CA -0.340 61.975 62.300 0.025 0.000 0.881 56 V CB 1.537 33.384 31.823 0.041 0.000 0.983 56 V HN 0.378 nan 8.190 nan 0.000 0.445 57 F N 3.101 123.226 119.950 0.291 0.000 2.467 57 F HA 0.833 5.400 4.527 0.067 0.000 0.336 57 F C 0.410 176.488 175.800 0.464 0.000 1.123 57 F CA -0.293 57.936 58.000 0.381 0.000 0.964 57 F CB 1.924 41.177 39.000 0.422 0.000 1.136 57 F HN 0.625 nan 8.300 nan 0.000 0.447 58 A N 1.667 124.782 122.820 0.491 0.000 2.569 58 A HA 0.910 5.274 4.320 0.073 0.000 0.290 58 A C -0.877 176.865 177.584 0.264 0.000 1.136 58 A CA -0.673 51.639 52.037 0.459 0.000 0.710 58 A CB 1.450 20.657 19.000 0.345 0.000 1.303 58 A HN 0.900 nan 8.150 nan 0.000 0.413 59 G N -0.274 108.740 108.800 0.357 0.000 2.513 59 G HA2 0.715 4.719 3.960 0.073 0.000 0.317 59 G HA3 0.715 4.719 3.960 0.073 0.000 0.317 59 G C -0.039 175.058 174.900 0.328 0.000 1.277 59 G CA 0.211 45.439 45.100 0.214 0.000 0.955 59 G HN 1.542 nan 8.290 nan 0.000 0.484 60 A N 0.949 123.885 122.820 0.192 0.000 2.366 60 A HA 0.809 5.173 4.320 0.073 0.000 0.249 60 A C 1.366 179.064 177.584 0.190 0.000 1.084 60 A CA 1.153 53.293 52.037 0.172 0.000 0.794 60 A CB -0.062 18.998 19.000 0.100 0.000 1.034 60 A HN 2.679 nan 8.150 nan 0.000 0.491 61 G N 0.842 109.749 108.800 0.179 0.000 2.512 61 G HA2 -0.251 3.752 3.960 0.073 0.000 0.254 61 G HA3 -0.251 3.752 3.960 0.073 0.000 0.254 61 G C 0.650 175.716 174.900 0.276 0.000 1.199 61 G CA 0.490 45.688 45.100 0.163 0.000 0.941 61 G HN 0.873 nan 8.290 nan 0.000 0.569 62 R N 1.468 122.062 120.500 0.157 0.000 2.300 62 R HA 0.155 4.539 4.340 0.073 0.000 0.199 62 R C 0.947 177.155 176.300 -0.152 0.000 0.920 62 R CA 0.926 57.096 56.100 0.117 0.000 1.046 62 R CB -0.037 30.299 30.300 0.060 0.000 0.984 62 R HN 0.735 nan 8.270 nan 0.000 0.493 63 N N -1.613 116.906 118.700 -0.301 0.000 3.204 63 N HA -0.019 4.765 4.740 0.073 0.000 0.285 63 N C -0.159 175.154 175.510 -0.329 0.000 1.536 63 N CA -0.751 51.973 53.050 -0.543 0.000 0.832 63 N CB 0.268 38.645 38.487 -0.182 0.000 1.645 63 N HN -0.178 nan 8.380 nan 0.000 0.586 64 F N 0.454 120.252 119.950 -0.255 0.000 2.104 64 F HA 0.382 4.955 4.527 0.077 0.000 0.288 64 F C 0.612 176.453 175.800 0.068 0.000 1.107 64 F CA 1.366 59.381 58.000 0.024 0.000 1.208 64 F CB 0.024 39.058 39.000 0.057 0.000 1.033 64 F HN 0.618 nan 8.300 nan 0.000 0.478 65 S N -1.388 114.404 115.700 0.153 0.000 2.560 65 S HA 0.556 5.070 4.470 0.073 0.000 0.283 65 S C -0.194 174.534 174.600 0.213 0.000 1.141 65 S CA -0.309 57.946 58.200 0.092 0.000 0.902 65 S CB 1.062 64.269 63.200 0.013 0.000 1.104 65 S HN 0.514 nan 8.310 nan 0.000 0.454 66 A N 2.764 125.716 122.820 0.220 0.000 2.278 66 A HA 0.623 4.987 4.320 0.073 0.000 0.212 66 A C 1.513 179.286 177.584 0.316 0.000 1.213 66 A CA 0.966 53.222 52.037 0.365 0.000 0.840 66 A CB -1.440 17.728 19.000 0.279 0.000 0.866 66 A HN 2.318 nan 8.150 nan 0.000 0.489 67 G N -0.598 108.342 108.800 0.234 0.000 2.553 67 G HA2 -0.196 3.808 3.960 0.073 0.000 0.242 67 G HA3 -0.196 3.808 3.960 0.073 0.000 0.242 67 G C -0.034 174.946 174.900 0.133 0.000 1.277 67 G CA -0.186 45.046 45.100 0.219 0.000 0.910 67 G HN 1.021 nan 8.290 nan 0.000 0.576 68 F N 2.222 122.132 119.950 -0.066 0.000 2.604 68 F HA 0.305 4.877 4.527 0.076 0.000 0.393 68 F C 0.939 176.461 175.800 -0.463 0.000 1.043 68 F CA 0.775 58.587 58.000 -0.312 0.000 1.227 68 F CB 0.522 39.210 39.000 -0.519 0.000 1.016 68 F HN 0.468 nan 8.300 nan 0.000 0.556 69 D N 6.257 126.237 120.400 -0.701 0.000 2.344 69 D HA -0.006 4.678 4.640 0.073 0.000 0.253 69 D C 0.417 176.449 176.300 -0.446 0.000 1.255 69 D CA 0.181 53.918 54.000 -0.439 0.000 0.894 69 D CB -0.024 40.578 40.800 -0.330 0.000 1.067 69 D HN 0.432 nan 8.370 nan 0.000 0.492 70 F N 1.128 121.105 119.950 0.046 0.000 2.811 70 F HA 0.026 4.599 4.527 0.078 0.000 0.301 70 F C 1.482 177.380 175.800 0.164 0.000 1.151 70 F CA 0.041 58.115 58.000 0.124 0.000 1.412 70 F CB -0.267 38.719 39.000 -0.024 0.000 1.113 70 F HN 0.117 nan 8.300 nan 0.000 0.579 71 T N 2.164 116.837 114.554 0.198 0.000 2.822 71 T HA -0.086 4.308 4.350 0.073 0.000 0.288 71 T C 0.299 175.081 174.700 0.137 0.000 0.991 71 T CA 0.327 62.510 62.100 0.139 0.000 1.176 71 T CB -0.051 68.848 68.868 0.052 0.000 0.951 71 T HN 0.294 nan 8.240 nan 0.000 0.526 72 D N 0.774 121.249 120.400 0.124 0.000 2.911 72 D HA -0.236 4.448 4.640 0.073 0.000 0.227 72 D C 0.781 177.125 176.300 0.074 0.000 1.164 72 D CA 1.139 55.170 54.000 0.050 0.000 0.782 72 D CB -1.536 39.276 40.800 0.020 0.000 1.094 72 D HN 0.970 nan 8.370 nan 0.000 0.425 73 Y N -0.199 120.157 120.300 0.093 0.000 2.333 73 Y HA -0.067 4.526 4.550 0.072 0.000 0.290 73 Y C 1.972 177.914 175.900 0.070 0.000 1.144 73 Y CA 1.217 59.395 58.100 0.129 0.000 1.228 73 Y CB -0.142 38.464 38.460 0.244 0.000 0.985 73 Y HN -0.081 nan 8.280 nan 0.000 0.542 74 E N 0.728 120.435 120.200 -0.822 0.000 2.160 74 E HA -0.150 4.243 4.350 0.073 0.000 0.195 74 E C 1.941 178.392 176.600 -0.248 0.000 0.991 74 E CA 1.959 57.978 56.400 -0.636 0.000 0.810 74 E CB -0.354 29.024 29.700 -0.538 0.000 0.742 74 E HN 0.764 nan 8.360 nan 0.000 0.466 75 T N -2.048 112.419 114.554 -0.145 0.000 3.107 75 T HA 0.120 4.513 4.350 0.073 0.000 0.249 75 T C 0.802 175.493 174.700 -0.016 0.000 1.096 75 T CA -0.130 61.931 62.100 -0.065 0.000 1.012 75 T CB 0.246 69.087 68.868 -0.044 0.000 0.977 75 T HN -0.059 nan 8.240 nan 0.000 0.527 76 Q N 1.976 121.781 119.800 0.008 0.000 2.235 76 Q HA 0.539 4.923 4.340 0.073 0.000 0.256 76 Q C -0.026 176.018 176.000 0.074 0.000 0.951 76 Q CA -0.768 55.072 55.803 0.062 0.000 0.890 76 Q CB 1.857 30.666 28.738 0.119 0.000 1.279 76 Q HN 0.507 nan 8.270 nan 0.000 0.444 77 S N 0.472 116.221 115.700 0.083 0.000 2.624 77 S HA 0.100 4.613 4.470 0.073 0.000 0.263 77 S C 0.808 175.490 174.600 0.138 0.000 1.287 77 S CA -0.558 57.695 58.200 0.088 0.000 0.990 77 S CB 0.895 64.138 63.200 0.071 0.000 0.950 77 S HN 0.664 nan 8.310 nan 0.000 0.561 78 E N 1.137 121.422 120.200 0.142 0.000 2.097 78 E HA -0.138 4.256 4.350 0.073 0.000 0.196 78 E C 2.128 178.841 176.600 0.189 0.000 1.000 78 E CA 1.310 57.833 56.400 0.204 0.000 0.804 78 E CB -0.826 28.976 29.700 0.170 0.000 0.740 78 E HN 0.887 nan 8.360 nan 0.000 0.454 79 G N 1.637 110.513 108.800 0.125 0.000 2.421 79 G HA2 -0.275 3.729 3.960 0.073 0.000 0.216 79 G HA3 -0.275 3.729 3.960 0.073 0.000 0.216 79 G C 1.164 176.134 174.900 0.116 0.000 1.171 79 G CA 0.974 46.133 45.100 0.097 0.000 0.775 79 G HN 0.128 nan 8.290 nan 0.000 0.543 80 D N 0.626 121.101 120.400 0.126 0.000 2.116 80 D HA -0.104 4.580 4.640 0.073 0.000 0.193 80 D C 2.637 179.059 176.300 0.203 0.000 0.998 80 D CA 0.695 54.778 54.000 0.138 0.000 0.836 80 D CB -0.307 40.569 40.800 0.127 0.000 0.951 80 D HN 0.316 nan 8.370 nan 0.000 0.449 81 L N 0.018 121.404 121.223 0.271 0.000 2.056 81 L HA -0.123 4.261 4.340 0.073 0.000 0.207 81 L C 2.458 179.527 176.870 0.331 0.000 1.078 81 L CA 0.318 55.395 54.840 0.394 0.000 0.749 81 L CB -0.380 41.953 42.059 0.456 0.000 0.901 81 L HN 0.064 nan 8.230 nan 0.000 0.433 82 L N 0.084 121.434 121.223 0.211 0.000 2.012 82 L HA -0.232 4.152 4.340 0.073 0.000 0.210 82 L C 2.380 179.296 176.870 0.077 0.000 1.073 82 L CA 1.690 56.561 54.840 0.052 0.000 0.748 82 L CB -0.592 41.461 42.059 -0.010 0.000 0.891 82 L HN 0.119 nan 8.230 nan 0.000 0.431 83 L N -0.149 121.134 121.223 0.100 0.000 2.012 83 L HA -0.223 4.161 4.340 0.073 0.000 0.210 83 L C 2.696 179.638 176.870 0.119 0.000 1.073 83 L CA 1.848 56.741 54.840 0.089 0.000 0.748 83 L CB -0.696 41.411 42.059 0.079 0.000 0.891 83 L HN 0.282 nan 8.230 nan 0.000 0.431 84 R N -1.627 118.984 120.500 0.186 0.000 2.096 84 R HA -0.131 4.252 4.340 0.073 0.000 0.235 84 R C 2.157 178.620 176.300 0.272 0.000 1.127 84 R CA 1.623 57.865 56.100 0.237 0.000 0.968 84 R CB -0.356 30.144 30.300 0.333 0.000 0.861 84 R HN 0.349 nan 8.270 nan 0.000 0.440 85 M N 0.066 119.823 119.600 0.260 0.000 2.132 85 M HA -0.107 4.416 4.480 0.073 0.000 0.263 85 M C 2.335 178.691 176.300 0.094 0.000 1.065 85 M CA 1.319 56.718 55.300 0.165 0.000 1.122 85 M CB -0.548 32.094 32.600 0.070 0.000 1.365 85 M HN -0.005 nan 8.290 nan 0.000 0.411 86 V N 0.383 120.336 119.914 0.065 0.000 2.295 86 V HA -0.263 3.901 4.120 0.073 0.000 0.246 86 V C 2.610 178.734 176.094 0.051 0.000 1.049 86 V CA 1.529 63.854 62.300 0.041 0.000 1.024 86 V CB -0.651 31.188 31.823 0.026 0.000 0.648 86 V HN 0.378 nan 8.190 nan 0.000 0.447 87 R N -0.315 120.224 120.500 0.065 0.000 2.096 87 R HA -0.029 4.355 4.340 0.073 0.000 0.235 87 R C 2.153 178.489 176.300 0.060 0.000 1.127 87 R CA 1.427 57.561 56.100 0.057 0.000 0.968 87 R CB -0.852 29.483 30.300 0.057 0.000 0.861 87 R HN 0.470 nan 8.270 nan 0.000 0.440 88 I N 0.825 121.445 120.570 0.085 0.000 2.127 88 I HA -0.290 3.924 4.170 0.073 0.000 0.241 88 I C 2.487 178.642 176.117 0.062 0.000 1.075 88 I CA 1.553 62.904 61.300 0.085 0.000 1.334 88 I CB -0.277 37.804 38.000 0.137 0.000 1.040 88 I HN 0.105 nan 8.210 nan 0.000 0.405 89 E N 1.021 121.256 120.200 0.059 0.000 2.110 89 E HA -0.220 4.174 4.350 0.073 0.000 0.193 89 E C 2.167 178.786 176.600 0.031 0.000 0.988 89 E CA 1.572 57.997 56.400 0.043 0.000 0.804 89 E CB -0.183 29.538 29.700 0.035 0.000 0.745 89 E HN 0.358 nan 8.360 nan 0.000 0.458 90 M N -0.486 119.132 119.600 0.030 0.000 2.117 90 M HA -0.125 4.399 4.480 0.073 0.000 0.262 90 M C 2.134 178.444 176.300 0.017 0.000 1.065 90 M CA 1.124 56.437 55.300 0.022 0.000 1.114 90 M CB -0.306 32.307 32.600 0.022 0.000 1.361 90 M HN 0.241 nan 8.290 nan 0.000 0.408 91 L N 0.842 122.076 121.223 0.019 0.000 2.017 91 L HA -0.167 4.216 4.340 0.073 0.000 0.208 91 L C 2.070 178.931 176.870 -0.015 0.000 1.073 91 L CA 1.874 56.717 54.840 0.005 0.000 0.745 91 L CB -0.642 41.423 42.059 0.009 0.000 0.894 91 L HN 0.248 nan 8.230 nan 0.000 0.432 92 L N -0.966 120.254 121.223 -0.005 0.000 2.083 92 L HA -0.241 4.142 4.340 0.073 0.000 0.209 92 L C 2.664 179.524 176.870 -0.018 0.000 1.083 92 L CA 1.474 56.304 54.840 -0.017 0.000 0.752 92 L CB -0.690 41.381 42.059 0.019 0.000 0.899 92 L HN 0.423 nan 8.230 nan 0.000 0.433 93 Q N -0.332 119.467 119.800 -0.002 0.000 2.119 93 Q HA -0.177 4.207 4.340 0.073 0.000 0.201 93 Q C 2.380 178.378 176.000 -0.003 0.000 0.972 93 Q CA 1.189 56.990 55.803 -0.004 0.000 0.847 93 Q CB -0.033 28.707 28.738 0.004 0.000 0.903 93 Q HN 0.428 nan 8.270 nan 0.000 0.433 94 R N -0.175 120.328 120.500 0.004 0.000 2.081 94 R HA -0.115 4.268 4.340 0.073 0.000 0.235 94 R C 2.309 178.620 176.300 0.019 0.000 1.131 94 R CA 1.286 57.401 56.100 0.025 0.000 0.960 94 R CB -0.243 30.075 30.300 0.029 0.000 0.856 94 R HN 0.073 nan 8.270 nan 0.000 0.436 95 V N 0.669 120.569 119.914 -0.024 0.000 2.307 95 V HA -0.217 3.947 4.120 0.073 0.000 0.245 95 V C 2.371 178.431 176.094 -0.056 0.000 1.045 95 V CA 1.945 64.211 62.300 -0.056 0.000 1.024 95 V CB -0.773 30.929 31.823 -0.202 0.000 0.651 95 V HN 0.425 nan 8.190 nan 0.000 0.449 96 A N 0.586 123.370 122.820 -0.061 0.000 1.908 96 A HA -0.100 4.264 4.320 0.073 0.000 0.218 96 A C 2.142 179.691 177.584 -0.059 0.000 1.181 96 A CA 1.962 53.961 52.037 -0.065 0.000 0.627 96 A CB -0.984 17.985 19.000 -0.052 0.000 0.818 96 A HN 0.596 nan 8.150 nan 0.000 0.445 97 G N -0.748 108.035 108.800 -0.029 0.000 3.314 97 G HA2 0.319 4.323 3.960 0.073 0.000 0.238 97 G HA3 0.319 4.323 3.960 0.073 0.000 0.238 97 G C 0.464 175.380 174.900 0.026 0.000 1.184 97 G CA 0.619 45.715 45.100 -0.007 0.000 0.806 97 G HN 0.435 nan 8.290 nan 0.000 0.536 98 S N 0.721 116.431 115.700 0.016 0.000 2.549 98 S HA 0.224 4.737 4.470 0.073 0.000 0.286 98 S C -0.841 173.806 174.600 0.077 0.000 1.314 98 S CA -0.940 57.277 58.200 0.028 0.000 1.062 98 S CB 1.429 64.644 63.200 0.025 0.000 0.865 98 S HN 0.039 nan 8.310 nan 0.000 0.498 99 P HA 0.038 nan 4.420 nan 0.000 0.223 99 P C -0.134 177.176 177.300 0.017 0.000 1.151 99 P CA 0.484 63.559 63.100 -0.042 0.000 0.787 99 P CB 0.082 31.608 31.700 -0.290 0.000 0.788 100 S N 0.251 115.952 115.700 0.001 0.000 2.580 100 S HA 0.219 4.733 4.470 0.073 0.000 0.274 100 S C 0.141 174.827 174.600 0.144 0.000 1.329 100 S CA -0.570 57.641 58.200 0.018 0.000 1.036 100 S CB 0.112 63.285 63.200 -0.045 0.000 0.919 100 S HN -0.043 nan 8.310 nan 0.000 0.515 101 L N 3.246 124.533 121.223 0.108 0.000 2.483 101 L HA 0.321 4.705 4.340 0.073 0.000 0.276 101 L C 0.419 177.228 176.870 -0.102 0.000 1.213 101 L CA 0.719 55.516 54.840 -0.072 0.000 0.843 101 L CB 0.192 42.120 42.059 -0.219 0.000 1.107 101 L HN 0.823 nan 8.230 nan 0.000 0.487 102 T N 3.466 117.947 114.554 -0.121 0.000 2.861 102 T HA 0.650 5.044 4.350 0.073 0.000 0.287 102 T C -0.882 173.820 174.700 0.004 0.000 1.003 102 T CA -0.774 61.339 62.100 0.021 0.000 0.977 102 T CB 1.474 70.393 68.868 0.086 0.000 0.996 102 T HN 0.653 nan 8.240 nan 0.000 0.448 103 L N 2.223 123.513 121.223 0.111 0.000 2.409 103 L HA 0.892 5.276 4.340 0.073 0.000 0.272 103 L C -0.850 176.135 176.870 0.192 0.000 0.980 103 L CA -0.712 54.202 54.840 0.125 0.000 0.826 103 L CB 1.508 43.623 42.059 0.093 0.000 1.268 103 L HN 1.131 nan 8.230 nan 0.000 0.407 104 A N 5.579 128.427 122.820 0.045 0.000 2.365 104 A HA 0.879 5.242 4.320 0.073 0.000 0.318 104 A C -1.488 176.119 177.584 0.039 0.000 1.091 104 A CA -0.517 51.558 52.037 0.062 0.000 0.763 104 A CB 1.220 20.062 19.000 -0.263 0.000 1.248 104 A HN 0.707 nan 8.150 nan 0.000 0.442 105 L N 1.963 123.231 121.223 0.076 0.000 2.415 105 L HA 0.633 5.017 4.340 0.073 0.000 0.268 105 L C 0.197 177.048 176.870 -0.032 0.000 0.984 105 L CA -0.324 54.313 54.840 -0.337 0.000 0.853 105 L CB 1.665 43.044 42.059 -1.133 0.000 1.215 105 L HN 0.815 nan 8.230 nan 0.000 0.419 106 A N 2.753 125.661 122.820 0.146 0.000 2.325 106 A HA 0.899 5.262 4.320 0.073 0.000 0.333 106 A C -0.891 176.972 177.584 0.465 0.000 1.155 106 A CA -0.372 51.749 52.037 0.142 0.000 0.814 106 A CB 0.814 19.474 19.000 -0.566 0.000 1.206 106 A HN 0.805 nan 8.150 nan 0.000 0.482 107 H N -0.504 118.715 119.070 0.248 0.000 2.990 107 H HA 0.717 5.316 4.556 0.071 0.000 0.343 107 H C 0.251 175.580 175.328 0.002 0.000 1.270 107 H CA -0.412 55.736 56.048 0.167 0.000 1.118 107 H CB 0.572 30.495 29.762 0.269 0.000 1.861 107 H HN 2.103 nan 8.280 nan 0.000 0.544 108 G N 0.952 109.689 108.800 -0.105 0.000 2.645 108 G HA2 -0.228 3.776 3.960 0.073 0.000 0.246 108 G HA3 -0.228 3.776 3.960 0.073 0.000 0.246 108 G C -0.682 174.033 174.900 -0.308 0.000 1.322 108 G CA -0.280 44.705 45.100 -0.191 0.000 0.898 108 G HN 0.786 nan 8.290 nan 0.000 0.573 109 R N 1.613 121.963 120.500 -0.250 0.000 2.229 109 R HA 0.341 4.725 4.340 0.073 0.000 0.328 109 R C -0.262 175.778 176.300 -0.433 0.000 1.009 109 R CA -0.513 55.365 56.100 -0.370 0.000 0.864 109 R CB 0.589 30.794 30.300 -0.159 0.000 1.085 109 R HN 0.587 nan 8.270 nan 0.000 0.453 110 N N 3.179 121.453 118.700 -0.710 0.000 2.269 110 N HA 0.492 5.276 4.740 0.073 0.000 0.304 110 N C -0.959 174.190 175.510 -0.602 0.000 1.072 110 N CA -0.325 52.466 53.050 -0.431 0.000 0.802 110 N CB 1.839 40.169 38.487 -0.262 0.000 1.348 110 N HN 0.228 nan 8.380 nan 0.000 0.484 111 F N -0.250 119.753 119.950 0.088 0.000 2.578 111 F HA 0.510 5.080 4.527 0.071 0.000 0.311 111 F C 1.202 177.095 175.800 0.155 0.000 1.094 111 F CA -0.204 57.865 58.000 0.114 0.000 0.923 111 F CB 1.748 40.833 39.000 0.141 0.000 1.230 111 F HN 0.671 nan 8.300 nan 0.000 0.450 112 G N 1.648 110.642 108.800 0.322 0.000 2.651 112 G HA2 -0.299 3.705 3.960 0.073 0.000 0.315 112 G HA3 -0.299 3.705 3.960 0.073 0.000 0.315 112 G C 1.255 176.283 174.900 0.212 0.000 1.258 112 G CA 0.841 46.089 45.100 0.248 0.000 1.002 112 G HN 1.361 nan 8.290 nan 0.000 0.551 113 A N -0.055 122.898 122.820 0.222 0.000 2.024 113 A HA 0.200 4.564 4.320 0.073 0.000 0.220 113 A C 2.926 180.648 177.584 0.230 0.000 1.164 113 A CA 2.622 54.778 52.037 0.199 0.000 0.643 113 A CB -1.162 17.956 19.000 0.196 0.000 0.806 113 A HN 2.154 nan 8.150 nan 0.000 0.451 114 G N -0.357 108.604 108.800 0.269 0.000 2.446 114 G HA2 -0.166 3.837 3.960 0.073 0.000 0.217 114 G HA3 -0.166 3.837 3.960 0.073 0.000 0.217 114 G C 1.491 176.664 174.900 0.456 0.000 1.168 114 G CA 1.345 46.662 45.100 0.361 0.000 0.771 114 G HN 0.357 nan 8.290 nan 0.000 0.551 115 V N 1.429 121.547 119.914 0.340 0.000 2.407 115 V HA -0.137 4.026 4.120 0.073 0.000 0.248 115 V C 2.475 178.800 176.094 0.386 0.000 1.055 115 V CA 2.014 64.531 62.300 0.361 0.000 1.049 115 V CB -0.389 31.573 31.823 0.232 0.000 0.662 115 V HN 0.299 nan 8.190 nan 0.000 0.455 116 D N 0.017 120.578 120.400 0.268 0.000 2.144 116 D HA -0.130 4.553 4.640 0.073 0.000 0.200 116 D C 2.031 178.448 176.300 0.196 0.000 0.978 116 D CA 1.048 55.180 54.000 0.220 0.000 0.833 116 D CB -0.107 40.782 40.800 0.147 0.000 0.961 116 D HN 0.372 nan 8.370 nan 0.000 0.470 117 L N 0.285 121.643 121.223 0.224 0.000 2.017 117 L HA -0.116 4.268 4.340 0.073 0.000 0.208 117 L C 2.123 179.067 176.870 0.123 0.000 1.073 117 L CA 1.346 56.273 54.840 0.146 0.000 0.745 117 L CB -0.866 41.321 42.059 0.213 0.000 0.894 117 L HN -0.099 nan 8.230 nan 0.000 0.432 118 F N 0.555 120.539 119.950 0.056 0.000 2.091 118 F HA -0.261 4.308 4.527 0.071 0.000 0.299 118 F C 2.347 178.035 175.800 -0.187 0.000 1.103 118 F CA 1.933 59.794 58.000 -0.232 0.000 1.228 118 F CB -0.714 38.072 39.000 -0.357 0.000 0.984 118 F HN 0.174 nan 8.300 nan 0.000 0.477 119 A N 0.190 123.060 122.820 0.082 0.000 1.940 119 A HA -0.085 4.279 4.320 0.073 0.000 0.219 119 A C 2.335 179.882 177.584 -0.062 0.000 1.176 119 A CA 1.690 53.765 52.037 0.062 0.000 0.631 119 A CB -1.554 17.729 19.000 0.472 0.000 0.814 119 A HN 0.514 nan 8.150 nan 0.000 0.446 120 A N -1.389 121.396 122.820 -0.058 0.000 2.067 120 A HA 0.044 4.408 4.320 0.073 0.000 0.219 120 A C 1.158 178.645 177.584 -0.161 0.000 1.158 120 A CA 0.887 52.868 52.037 -0.093 0.000 0.661 120 A CB -0.928 18.013 19.000 -0.099 0.000 0.801 120 A HN 0.522 nan 8.150 nan 0.000 0.452 121 C N 0.362 119.519 119.300 -0.238 0.000 2.466 121 C HA 0.345 4.849 4.460 0.073 0.000 0.379 121 C C 1.707 176.570 174.990 -0.212 0.000 1.251 121 C CA -0.780 58.109 59.018 -0.214 0.000 2.263 121 C CB 0.962 28.564 27.740 -0.229 0.000 2.511 121 C HN 0.469 nan 8.230 nan 0.000 0.573 122 K N 1.050 121.383 120.400 -0.112 0.000 2.076 122 K HA -0.013 4.351 4.320 0.073 0.000 0.204 122 K C -0.052 176.605 176.600 0.095 0.000 1.051 122 K CA 1.096 57.361 56.287 -0.036 0.000 0.949 122 K CB -0.025 32.461 32.500 -0.024 0.000 0.726 122 K HN 0.668 nan 8.250 nan 0.000 0.443 123 W N 2.218 123.389 121.300 -0.216 0.000 2.335 123 W HA 0.356 5.061 4.660 0.076 0.000 0.307 123 W C -0.034 176.275 176.519 -0.349 0.000 1.117 123 W CA -0.686 56.525 57.345 -0.223 0.000 1.228 123 W CB 0.586 30.032 29.460 -0.024 0.000 1.240 123 W HN -0.162 nan 8.180 nan 0.000 0.468 124 R N 3.073 123.321 120.500 -0.419 0.000 2.476 124 R HA 0.507 4.891 4.340 0.073 0.000 0.305 124 R C -1.455 174.557 176.300 -0.479 0.000 0.965 124 R CA -0.840 54.887 56.100 -0.622 0.000 0.867 124 R CB 1.748 31.447 30.300 -1.002 0.000 1.176 124 R HN 0.386 nan 8.270 nan 0.000 0.447 125 Y N 1.117 121.421 120.300 0.008 0.000 2.545 125 Y HA 0.554 5.147 4.550 0.072 0.000 0.348 125 Y C 0.094 176.176 175.900 0.303 0.000 1.002 125 Y CA -0.671 57.507 58.100 0.130 0.000 1.039 125 Y CB 2.001 40.474 38.460 0.023 0.000 1.271 125 Y HN 0.671 nan 8.280 nan 0.000 0.467 126 C N -1.290 118.314 119.300 0.505 0.000 3.171 126 C HA 0.838 5.341 4.460 0.073 0.000 0.308 126 C C 0.081 175.368 174.990 0.495 0.000 1.334 126 C CA -0.910 58.399 59.018 0.484 0.000 1.473 126 C CB 0.961 28.943 27.740 0.403 0.000 1.866 126 C HN 0.990 nan 8.230 nan 0.000 0.465 127 T N -1.103 113.730 114.554 0.465 0.000 2.898 127 T HA 0.370 4.764 4.350 0.073 0.000 0.301 127 T C -1.766 173.046 174.700 0.187 0.000 1.049 127 T CA -0.542 61.730 62.100 0.286 0.000 1.095 127 T CB 0.343 69.321 68.868 0.184 0.000 0.976 127 T HN 0.638 nan 8.240 nan 0.000 0.539 128 P HA -0.040 nan 4.420 nan 0.000 0.221 128 P C 0.727 178.070 177.300 0.072 0.000 1.145 128 P CA 0.894 64.059 63.100 0.109 0.000 0.795 128 P CB 0.013 31.762 31.700 0.081 0.000 0.775 129 E N -1.049 119.180 120.200 0.047 0.000 2.479 129 E HA 0.224 4.618 4.350 0.073 0.000 0.193 129 E C 0.774 177.346 176.600 -0.047 0.000 1.049 129 E CA -0.171 56.235 56.400 0.009 0.000 0.870 129 E CB -0.374 29.331 29.700 0.008 0.000 0.944 129 E HN 0.148 nan 8.360 nan 0.000 0.492 130 A N 0.884 123.665 122.820 -0.065 0.000 2.386 130 A HA 0.630 4.994 4.320 0.073 0.000 0.248 130 A C 0.673 177.989 177.584 -0.448 0.000 1.082 130 A CA 0.410 52.285 52.037 -0.270 0.000 0.789 130 A CB 0.432 19.256 19.000 -0.293 0.000 1.025 130 A HN 0.218 nan 8.150 nan 0.000 0.490 131 G N -0.600 107.750 108.800 -0.750 0.000 2.612 131 G HA2 0.672 4.676 3.960 0.073 0.000 0.298 131 G HA3 0.672 4.676 3.960 0.073 0.000 0.298 131 G C -1.319 172.886 174.900 -1.158 0.000 1.336 131 G CA -0.521 44.140 45.100 -0.732 0.000 0.953 131 G HN 0.487 nan 8.290 nan 0.000 0.482 132 F N -0.236 119.294 119.950 -0.700 0.000 2.578 132 F HA 0.751 5.321 4.527 0.071 0.000 0.311 132 F C 0.182 175.521 175.800 -0.769 0.000 1.094 132 F CA -0.902 56.587 58.000 -0.851 0.000 0.923 132 F CB 2.995 41.264 39.000 -1.220 0.000 1.230 132 F HN 0.434 nan 8.300 nan 0.000 0.450 133 R N 2.847 123.148 120.500 -0.332 0.000 2.548 133 R HA 0.651 5.034 4.340 0.073 0.000 0.280 133 R C -1.887 174.436 176.300 0.038 0.000 1.061 133 R CA -0.680 55.370 56.100 -0.083 0.000 0.915 133 R CB 1.803 32.123 30.300 0.033 0.000 1.210 133 R HN 0.861 nan 8.270 nan 0.000 0.442 134 M N 6.265 125.878 119.600 0.022 0.000 2.065 134 M HA 0.308 4.832 4.480 0.073 0.000 0.332 134 M C -1.826 174.459 176.300 -0.024 0.000 0.988 134 M CA -1.552 53.743 55.300 -0.008 0.000 0.944 134 M CB 2.019 34.531 32.600 -0.147 0.000 1.357 134 M HN 0.353 nan 8.290 nan 0.000 0.388 135 P HA 0.183 nan 4.420 nan 0.000 0.261 135 P C 1.178 178.262 177.300 -0.359 0.000 1.268 135 P CA 0.245 63.298 63.100 -0.078 0.000 0.833 135 P CB 0.302 32.048 31.700 0.076 0.000 1.231 136 G N 1.060 109.608 108.800 -0.420 0.000 2.448 136 G HA2 -0.206 3.798 3.960 0.073 0.000 0.219 136 G HA3 -0.206 3.798 3.960 0.073 0.000 0.219 136 G C 1.414 175.708 174.900 -1.010 0.000 1.127 136 G CA 0.332 44.847 45.100 -0.975 0.000 0.766 136 G HN 0.239 nan 8.290 nan 0.000 0.552 137 L N 0.034 120.956 121.223 -0.502 0.000 2.187 137 L HA -0.066 4.318 4.340 0.073 0.000 0.213 137 L C 2.751 179.448 176.870 -0.288 0.000 1.100 137 L CA 0.781 55.422 54.840 -0.333 0.000 0.765 137 L CB -0.205 41.742 42.059 -0.186 0.000 0.904 137 L HN 0.059 nan 8.230 nan 0.000 0.437 138 K N 0.518 120.730 120.400 -0.314 0.000 2.281 138 K HA -0.146 4.218 4.320 0.073 0.000 0.203 138 K C 1.303 177.876 176.600 -0.044 0.000 1.046 138 K CA 1.324 57.526 56.287 -0.142 0.000 0.938 138 K CB -0.189 32.265 32.500 -0.077 0.000 0.737 138 K HN 0.488 nan 8.250 nan 0.000 0.458 139 F N -2.527 117.318 119.950 -0.173 0.000 2.735 139 F HA 0.482 5.052 4.527 0.071 0.000 0.304 139 F C 0.838 176.650 175.800 0.020 0.000 1.119 139 F CA -0.218 57.735 58.000 -0.079 0.000 1.280 139 F CB 0.218 39.132 39.000 -0.142 0.000 0.994 139 F HN 0.023 nan 8.300 nan 0.000 0.520 140 G N 1.139 109.859 108.800 -0.134 0.000 2.176 140 G HA2 -0.308 3.696 3.960 0.073 0.000 0.253 140 G HA3 -0.308 3.696 3.960 0.073 0.000 0.253 140 G C -0.245 174.586 174.900 -0.115 0.000 0.979 140 G CA 0.040 45.103 45.100 -0.061 0.000 0.641 140 G HN 0.507 nan 8.290 nan 0.000 0.530 141 L N 1.576 122.622 121.223 -0.297 0.000 2.410 141 L HA 0.586 4.970 4.340 0.073 0.000 0.273 141 L C 0.423 177.173 176.870 -0.201 0.000 1.144 141 L CA -0.160 54.543 54.840 -0.228 0.000 0.863 141 L CB 1.430 43.284 42.059 -0.342 0.000 1.140 141 L HN 0.107 nan 8.230 nan 0.000 0.463 142 V N 7.241 127.082 119.914 -0.123 0.000 2.239 142 V HA 0.363 4.527 4.120 0.073 0.000 0.267 142 V C -0.461 175.597 176.094 -0.060 0.000 1.056 142 V CA -0.437 61.808 62.300 -0.092 0.000 0.830 142 V CB 0.730 32.509 31.823 -0.073 0.000 1.090 142 V HN 0.595 nan 8.190 nan 0.000 0.459 143 L N 3.586 124.778 121.223 -0.053 0.000 2.406 143 L HA 0.882 5.266 4.340 0.073 0.000 0.272 143 L C 0.745 177.621 176.870 0.011 0.000 0.980 143 L CA 0.999 55.834 54.840 -0.010 0.000 0.831 143 L CB 1.743 43.806 42.059 0.005 0.000 1.253 143 L HN 0.651 nan 8.230 nan 0.000 0.406 144 G N 2.308 111.134 108.800 0.044 0.000 2.162 144 G HA2 -0.369 3.635 3.960 0.073 0.000 0.260 144 G HA3 -0.369 3.635 3.960 0.073 0.000 0.260 144 G C 0.737 175.699 174.900 0.103 0.000 0.976 144 G CA 0.837 45.987 45.100 0.083 0.000 0.655 144 G HN 0.713 nan 8.290 nan 0.000 0.533 145 T N 0.161 114.750 114.554 0.058 0.000 2.674 145 T HA -0.072 4.322 4.350 0.073 0.000 0.265 145 T C 2.406 177.149 174.700 0.073 0.000 1.039 145 T CA 1.569 63.704 62.100 0.058 0.000 1.150 145 T CB -0.171 68.697 68.868 -0.000 0.000 0.864 145 T HN 0.528 nan 8.240 nan 0.000 0.427 146 R N 0.608 121.114 120.500 0.010 0.000 2.092 146 R HA 0.091 4.474 4.340 0.073 0.000 0.231 146 R C 2.790 179.128 176.300 0.063 0.000 1.119 146 R CA 0.867 56.914 56.100 -0.089 0.000 0.970 146 R CB -0.168 29.891 30.300 -0.403 0.000 0.864 146 R HN 0.348 nan 8.270 nan 0.000 0.440 147 R N -0.288 120.333 120.500 0.202 0.000 2.081 147 R HA -0.134 4.250 4.340 0.073 0.000 0.235 147 R C 2.083 178.502 176.300 0.200 0.000 1.131 147 R CA 1.404 57.638 56.100 0.223 0.000 0.960 147 R CB -0.346 30.069 30.300 0.192 0.000 0.856 147 R HN 0.152 nan 8.270 nan 0.000 0.436 148 F N 1.880 121.862 119.950 0.053 0.000 2.146 148 F HA -0.146 4.425 4.527 0.072 0.000 0.298 148 F C 2.565 178.351 175.800 -0.023 0.000 1.096 148 F CA 1.362 59.375 58.000 0.022 0.000 1.275 148 F CB -0.203 38.774 39.000 -0.038 0.000 1.008 148 F HN -0.169 nan 8.300 nan 0.000 0.480 149 R N 0.435 120.903 120.500 -0.054 0.000 2.096 149 R HA -0.203 4.180 4.340 0.073 0.000 0.240 149 R C 1.776 177.986 176.300 -0.150 0.000 1.139 149 R CA 2.268 58.279 56.100 -0.150 0.000 0.952 149 R CB -0.745 29.507 30.300 -0.079 0.000 0.854 149 R HN 0.222 nan 8.270 nan 0.000 0.436 150 D N 0.249 120.615 120.400 -0.057 0.000 2.182 150 D HA -0.133 4.551 4.640 0.073 0.000 0.201 150 D C 1.879 178.137 176.300 -0.070 0.000 0.986 150 D CA 1.188 55.175 54.000 -0.021 0.000 0.847 150 D CB -0.056 40.793 40.800 0.081 0.000 0.942 150 D HN 0.380 nan 8.370 nan 0.000 0.467 151 I N 0.068 120.573 120.570 -0.109 0.000 2.206 151 I HA -0.155 4.059 4.170 0.073 0.000 0.239 151 I C 2.230 178.226 176.117 -0.201 0.000 1.078 151 I CA 0.748 61.975 61.300 -0.122 0.000 1.367 151 I CB -0.004 37.973 38.000 -0.038 0.000 1.078 151 I HN -0.062 nan 8.210 nan 0.000 0.413 152 V N -1.603 118.086 119.914 -0.376 0.000 3.650 152 V HA 0.541 4.705 4.120 0.073 0.000 0.271 152 V C 0.787 176.703 176.094 -0.296 0.000 1.281 152 V CA 0.145 62.206 62.300 -0.398 0.000 1.120 152 V CB -0.804 30.596 31.823 -0.704 0.000 0.856 152 V HN 0.512 nan 8.190 nan 0.000 0.443 153 G N -0.412 108.240 108.800 -0.247 0.000 2.719 153 G HA2 0.220 4.224 3.960 0.073 0.000 0.686 153 G HA3 0.220 4.224 3.960 0.073 0.000 0.686 153 G C 0.545 175.342 174.900 -0.171 0.000 1.201 153 G CA -0.342 44.655 45.100 -0.171 0.000 0.768 153 G HN 1.292 nan 8.290 nan 0.000 0.629 154 A N 0.207 122.955 122.820 -0.119 0.000 1.940 154 A HA -0.039 4.325 4.320 0.073 0.000 0.219 154 A C 2.083 179.615 177.584 -0.087 0.000 1.176 154 A CA 2.484 54.464 52.037 -0.096 0.000 0.631 154 A CB -0.414 18.543 19.000 -0.073 0.000 0.814 154 A HN 1.007 nan 8.150 nan 0.000 0.446 155 D N -1.027 119.322 120.400 -0.087 0.000 2.078 155 D HA -0.184 4.500 4.640 0.073 0.000 0.193 155 D C 1.870 178.118 176.300 -0.087 0.000 0.990 155 D CA 1.480 55.435 54.000 -0.075 0.000 0.827 155 D CB -0.085 40.674 40.800 -0.068 0.000 0.975 155 D HN 0.406 nan 8.370 nan 0.000 0.451 156 Q N 0.223 119.948 119.800 -0.126 0.000 2.124 156 Q HA -0.089 4.294 4.340 0.073 0.000 0.202 156 Q C 2.172 178.089 176.000 -0.138 0.000 0.977 156 Q CA 1.034 56.744 55.803 -0.154 0.000 0.850 156 Q CB -0.323 28.281 28.738 -0.223 0.000 0.901 156 Q HN 0.348 nan 8.270 nan 0.000 0.429 157 A N 0.928 123.657 122.820 -0.152 0.000 1.902 157 A HA -0.161 4.203 4.320 0.073 0.000 0.217 157 A C 2.132 179.740 177.584 0.039 0.000 1.181 157 A CA 1.236 53.267 52.037 -0.009 0.000 0.623 157 A CB -0.613 18.357 19.000 -0.050 0.000 0.818 157 A HN 0.325 nan 8.150 nan 0.000 0.443 158 L N 0.168 121.381 121.223 -0.017 0.000 2.017 158 L HA -0.112 4.272 4.340 0.073 0.000 0.208 158 L C 2.512 179.375 176.870 -0.012 0.000 1.073 158 L CA 2.611 57.442 54.840 -0.015 0.000 0.745 158 L CB -0.751 41.291 42.059 -0.028 0.000 0.894 158 L HN 0.308 nan 8.230 nan 0.000 0.432 159 S N -0.139 115.547 115.700 -0.023 0.000 2.353 159 S HA -0.193 4.321 4.470 0.073 0.000 0.222 159 S C 1.950 176.545 174.600 -0.009 0.000 1.035 159 S CA 2.113 60.300 58.200 -0.021 0.000 1.025 159 S CB -0.522 62.656 63.200 -0.038 0.000 0.902 159 S HN 0.498 nan 8.310 nan 0.000 0.440 160 I N 0.941 121.507 120.570 -0.007 0.000 2.277 160 I HA -0.083 4.131 4.170 0.073 0.000 0.243 160 I C 2.039 178.157 176.117 0.002 0.000 1.094 160 I CA 0.949 62.248 61.300 -0.002 0.000 1.393 160 I CB -0.299 37.665 38.000 -0.060 0.000 1.078 160 I HN 0.187 nan 8.210 nan 0.000 0.417 161 L N 0.278 121.504 121.223 0.005 0.000 2.109 161 L HA -0.019 4.365 4.340 0.073 0.000 0.207 161 L C 2.681 179.534 176.870 -0.028 0.000 1.086 161 L CA 1.282 56.104 54.840 -0.031 0.000 0.760 161 L CB -1.202 40.845 42.059 -0.020 0.000 0.910 161 L HN 0.301 nan 8.230 nan 0.000 0.437 162 G N -0.017 108.774 108.800 -0.014 0.000 2.450 162 G HA2 -0.261 3.743 3.960 0.073 0.000 0.220 162 G HA3 -0.261 3.743 3.960 0.073 0.000 0.220 162 G C 1.484 176.379 174.900 -0.010 0.000 1.130 162 G CA 1.167 46.258 45.100 -0.016 0.000 0.760 162 G HN 0.518 nan 8.290 nan 0.000 0.557 163 S N -1.174 114.527 115.700 0.001 0.000 2.593 163 S HA 0.571 5.085 4.470 0.073 0.000 0.236 163 S C 1.194 175.808 174.600 0.025 0.000 0.991 163 S CA 0.824 59.033 58.200 0.014 0.000 0.963 163 S CB 0.476 63.689 63.200 0.022 0.000 0.865 163 S HN 1.497 nan 8.310 nan 0.000 0.488 164 A N 1.878 124.702 122.820 0.008 0.000 2.511 164 A HA -0.238 4.125 4.320 0.073 0.000 0.297 164 A C 0.539 178.161 177.584 0.063 0.000 1.476 164 A CA 1.167 53.211 52.037 0.010 0.000 0.757 164 A CB -2.132 16.860 19.000 -0.013 0.000 1.072 164 A HN 0.943 nan 8.150 nan 0.000 0.413 165 R N -0.593 119.953 120.500 0.077 0.000 2.643 165 R HA 0.834 5.218 4.340 0.073 0.000 0.272 165 R C 0.304 176.701 176.300 0.161 0.000 0.995 165 R CA -0.236 55.930 56.100 0.110 0.000 1.032 165 R CB 1.207 31.564 30.300 0.095 0.000 1.126 165 R HN 1.080 nan 8.270 nan 0.000 0.505 166 A N 2.085 124.990 122.820 0.141 0.000 2.386 166 A HA 0.492 4.855 4.320 0.073 0.000 0.248 166 A C -0.496 177.231 177.584 0.239 0.000 1.082 166 A CA -0.518 51.585 52.037 0.110 0.000 0.789 166 A CB -0.088 18.933 19.000 0.035 0.000 1.025 166 A HN 0.685 nan 8.150 nan 0.000 0.490 167 F N 0.089 120.071 119.950 0.053 0.000 2.601 167 F HA 0.640 5.211 4.527 0.073 0.000 0.309 167 F C -0.469 175.432 175.800 0.168 0.000 1.089 167 F CA -1.359 56.697 58.000 0.093 0.000 0.940 167 F CB 1.341 40.389 39.000 0.081 0.000 1.273 167 F HN 0.602 nan 8.300 nan 0.000 0.450 168 D N 2.215 122.762 120.400 0.244 0.000 2.478 168 D HA 0.452 5.136 4.640 0.073 0.000 0.263 168 D C 1.082 177.565 176.300 0.304 0.000 1.153 168 D CA -0.216 53.878 54.000 0.156 0.000 1.038 168 D CB 1.216 42.074 40.800 0.096 0.000 1.120 168 D HN 0.795 nan 8.370 nan 0.000 0.564 169 A N 0.314 123.275 122.820 0.234 0.000 1.917 169 A HA -0.240 4.124 4.320 0.073 0.000 0.219 169 A C 1.681 179.420 177.584 0.258 0.000 1.182 169 A CA 2.020 54.236 52.037 0.299 0.000 0.633 169 A CB -0.768 18.354 19.000 0.203 0.000 0.819 169 A HN 0.624 nan 8.150 nan 0.000 0.448 170 D N -0.838 119.676 120.400 0.190 0.000 2.097 170 D HA -0.162 4.522 4.640 0.073 0.000 0.195 170 D C 1.926 178.324 176.300 0.164 0.000 0.989 170 D CA 1.572 55.663 54.000 0.151 0.000 0.827 170 D CB -0.409 40.458 40.800 0.112 0.000 0.966 170 D HN 0.741 nan 8.370 nan 0.000 0.456 171 E N 0.555 120.877 120.200 0.202 0.000 2.051 171 E HA -0.165 4.229 4.350 0.073 0.000 0.192 171 E C 2.029 178.768 176.600 0.232 0.000 0.991 171 E CA 1.068 57.587 56.400 0.197 0.000 0.799 171 E CB -0.012 29.826 29.700 0.231 0.000 0.748 171 E HN 0.151 nan 8.360 nan 0.000 0.449 172 A N 1.580 124.650 122.820 0.417 0.000 1.917 172 A HA -0.241 4.123 4.320 0.073 0.000 0.219 172 A C 2.234 179.976 177.584 0.265 0.000 1.182 172 A CA 1.654 53.966 52.037 0.458 0.000 0.633 172 A CB -0.623 18.729 19.000 0.588 0.000 0.819 172 A HN 0.198 nan 8.150 nan 0.000 0.448 173 R N -0.769 119.852 120.500 0.202 0.000 2.066 173 R HA -0.092 4.292 4.340 0.073 0.000 0.232 173 R C 2.485 178.822 176.300 0.063 0.000 1.131 173 R CA 1.303 57.470 56.100 0.112 0.000 0.955 173 R CB -0.323 30.040 30.300 0.106 0.000 0.851 173 R HN 0.507 nan 8.270 nan 0.000 0.432 174 R N 0.676 121.215 120.500 0.065 0.000 2.112 174 R HA -0.170 4.214 4.340 0.073 0.000 0.242 174 R C 2.291 178.589 176.300 -0.004 0.000 1.137 174 R CA 2.116 58.232 56.100 0.027 0.000 0.944 174 R CB -0.529 29.789 30.300 0.030 0.000 0.857 174 R HN 0.432 nan 8.270 nan 0.000 0.435 175 I N -2.967 117.598 120.570 -0.009 0.000 3.564 175 I HA 0.215 4.428 4.170 0.073 0.000 0.294 175 I C 0.848 176.930 176.117 -0.058 0.000 1.289 175 I CA 0.876 62.136 61.300 -0.066 0.000 1.325 175 I CB 0.107 38.022 38.000 -0.143 0.000 1.039 175 I HN 0.299 nan 8.210 nan 0.000 0.474 176 G N 1.300 110.091 108.800 -0.015 0.000 2.136 176 G HA2 -0.357 3.647 3.960 0.073 0.000 0.242 176 G HA3 -0.357 3.647 3.960 0.073 0.000 0.242 176 G C 0.452 175.352 174.900 -0.001 0.000 0.989 176 G CA 0.388 45.466 45.100 -0.037 0.000 0.682 176 G HN 0.500 nan 8.290 nan 0.000 0.522 177 F N 0.987 120.878 119.950 -0.098 0.000 2.259 177 F HA 0.330 4.900 4.527 0.073 0.000 0.298 177 F C 1.485 177.264 175.800 -0.035 0.000 1.088 177 F CA 1.450 59.418 58.000 -0.053 0.000 1.358 177 F CB 0.248 39.275 39.000 0.045 0.000 1.040 177 F HN 0.529 nan 8.300 nan 0.000 0.505 178 V N -2.281 117.600 119.914 -0.056 0.000 2.769 178 V HA 0.473 4.636 4.120 0.073 0.000 0.312 178 V C 0.978 176.938 176.094 -0.223 0.000 1.061 178 V CA -1.018 61.185 62.300 -0.161 0.000 0.931 178 V CB 1.742 33.596 31.823 0.051 0.000 1.010 178 V HN 0.061 nan 8.190 nan 0.000 0.433 179 R N 0.652 120.882 120.500 -0.450 0.000 2.081 179 R HA 0.106 4.490 4.340 0.073 0.000 0.235 179 R C 0.411 176.552 176.300 -0.267 0.000 1.131 179 R CA 1.909 57.714 56.100 -0.492 0.000 0.960 179 R CB 0.103 29.837 30.300 -0.943 0.000 0.856 179 R HN 0.964 nan 8.270 nan 0.000 0.436 180 D N -3.048 117.239 120.400 -0.189 0.000 2.710 180 D HA 0.140 4.823 4.640 0.073 0.000 0.276 180 D C -1.392 175.058 176.300 0.249 0.000 1.267 180 D CA -0.573 53.484 54.000 0.096 0.000 0.772 180 D CB 1.632 42.561 40.800 0.216 0.000 1.299 180 D HN -0.023 nan 8.370 nan 0.000 0.421 181 C N 1.030 120.477 119.300 0.245 0.000 2.401 181 C HA 0.936 5.440 4.460 0.073 0.000 0.365 181 C C 0.201 175.373 174.990 0.303 0.000 1.250 181 C CA -0.149 59.038 59.018 0.282 0.000 2.131 181 C CB 0.142 28.006 27.740 0.206 0.000 2.445 181 C HN 0.531 nan 8.230 nan 0.000 0.550 182 A N 1.917 124.955 122.820 0.363 0.000 2.491 182 A HA 0.742 5.106 4.320 0.073 0.000 0.293 182 A C -0.384 177.372 177.584 0.286 0.000 1.047 182 A CA -0.157 52.075 52.037 0.325 0.000 0.735 182 A CB 0.471 19.689 19.000 0.364 0.000 1.281 182 A HN 1.430 nan 8.150 nan 0.000 0.398 183 A N 1.300 124.158 122.820 0.063 0.000 2.466 183 A HA 0.379 4.743 4.320 0.073 0.000 0.238 183 A C 1.000 178.280 177.584 -0.506 0.000 1.074 183 A CA 0.353 52.302 52.037 -0.146 0.000 0.774 183 A CB -0.023 18.911 19.000 -0.110 0.000 1.015 183 A HN 0.929 nan 8.150 nan 0.000 0.498 184 Q N 0.979 120.247 119.800 -0.887 0.000 2.181 184 Q HA -0.228 4.156 4.340 0.073 0.000 0.205 184 Q C 2.231 177.849 176.000 -0.637 0.000 0.980 184 Q CA 1.582 56.539 55.803 -1.410 0.000 0.862 184 Q CB -0.349 27.713 28.738 -1.126 0.000 0.905 184 Q HN 0.906 nan 8.270 nan 0.000 0.429 185 A N 0.561 123.174 122.820 -0.344 0.000 2.019 185 A HA -0.207 4.156 4.320 0.073 0.000 0.219 185 A C 1.803 179.351 177.584 -0.062 0.000 1.164 185 A CA 1.271 53.215 52.037 -0.154 0.000 0.644 185 A CB -0.128 18.807 19.000 -0.109 0.000 0.805 185 A HN 0.206 nan 8.150 nan 0.000 0.449 186 Q N -1.862 117.914 119.800 -0.040 0.000 2.425 186 Q HA 0.006 4.390 4.340 0.073 0.000 0.204 186 Q C 1.342 177.464 176.000 0.203 0.000 0.933 186 Q CA 0.391 56.237 55.803 0.072 0.000 0.939 186 Q CB -0.143 28.644 28.738 0.081 0.000 1.044 186 Q HN 0.835 nan 8.270 nan 0.000 0.513 187 W N 0.685 121.964 121.300 -0.035 0.000 2.355 187 W HA -0.036 4.667 4.660 0.073 0.000 0.309 187 W C -0.779 175.729 176.519 -0.018 0.000 1.206 187 W CA 0.516 57.843 57.345 -0.030 0.000 1.284 187 W CB -2.038 27.428 29.460 0.009 0.000 1.145 187 W HN 0.196 nan 8.180 nan 0.000 0.502 188 P HA -0.190 nan 4.420 nan 0.000 0.216 188 P C 1.702 179.050 177.300 0.081 0.000 1.153 188 P CA 3.228 66.397 63.100 0.116 0.000 0.858 188 P CB -0.317 31.431 31.700 0.080 0.000 0.789 189 A N -0.837 122.026 122.820 0.072 0.000 1.933 189 A HA -0.155 4.209 4.320 0.073 0.000 0.218 189 A C 2.203 179.817 177.584 0.049 0.000 1.175 189 A CA 1.350 53.419 52.037 0.053 0.000 0.628 189 A CB -1.611 17.415 19.000 0.044 0.000 0.814 189 A HN 0.118 nan 8.150 nan 0.000 0.444 190 L N -0.664 120.575 121.223 0.026 0.000 2.083 190 L HA -0.168 4.216 4.340 0.073 0.000 0.209 190 L C 2.439 179.343 176.870 0.056 0.000 1.083 190 L CA 1.129 55.957 54.840 -0.020 0.000 0.752 190 L CB -0.500 41.406 42.059 -0.255 0.000 0.899 190 L HN 0.383 nan 8.230 nan 0.000 0.433 191 I N -0.277 120.319 120.570 0.044 0.000 2.202 191 I HA -0.284 3.930 4.170 0.073 0.000 0.242 191 I C 2.121 178.253 176.117 0.024 0.000 1.091 191 I CA 1.168 62.489 61.300 0.034 0.000 1.368 191 I CB -0.393 37.633 38.000 0.043 0.000 1.058 191 I HN 0.244 nan 8.210 nan 0.000 0.410 192 D N 1.157 121.580 120.400 0.037 0.000 2.123 192 D HA -0.172 4.512 4.640 0.073 0.000 0.196 192 D C 2.249 178.574 176.300 0.041 0.000 0.992 192 D CA 1.660 55.679 54.000 0.032 0.000 0.833 192 D CB -0.206 40.616 40.800 0.037 0.000 0.954 192 D HN 0.361 nan 8.370 nan 0.000 0.455 193 A N 1.000 123.871 122.820 0.084 0.000 1.902 193 A HA -0.030 4.333 4.320 0.073 0.000 0.217 193 A C 2.328 179.983 177.584 0.118 0.000 1.181 193 A CA 2.222 54.348 52.037 0.148 0.000 0.623 193 A CB -0.737 18.403 19.000 0.233 0.000 0.818 193 A HN 0.235 nan 8.150 nan 0.000 0.443 194 A N -0.079 122.755 122.820 0.023 0.000 1.902 194 A HA 0.134 4.498 4.320 0.073 0.000 0.217 194 A C 2.508 179.913 177.584 -0.298 0.000 1.181 194 A CA 2.169 53.955 52.037 -0.419 0.000 0.623 194 A CB -1.032 17.739 19.000 -0.382 0.000 0.818 194 A HN 1.068 nan 8.150 nan 0.000 0.443 195 A N -0.504 122.237 122.820 -0.131 0.000 1.902 195 A HA -0.202 4.162 4.320 0.073 0.000 0.217 195 A C 2.040 179.582 177.584 -0.070 0.000 1.181 195 A CA 1.835 53.818 52.037 -0.090 0.000 0.623 195 A CB -0.563 18.413 19.000 -0.040 0.000 0.818 195 A HN 0.665 nan 8.150 nan 0.000 0.443 196 E N -0.286 119.893 120.200 -0.035 0.000 2.051 196 E HA -0.146 4.248 4.350 0.073 0.000 0.192 196 E C 2.197 178.790 176.600 -0.011 0.000 0.991 196 E CA 1.042 57.438 56.400 -0.007 0.000 0.799 196 E CB -0.241 29.477 29.700 0.030 0.000 0.748 196 E HN 0.552 nan 8.360 nan 0.000 0.449 197 A N 1.122 123.928 122.820 -0.023 0.000 1.902 197 A HA -0.109 4.254 4.320 0.073 0.000 0.217 197 A C 2.372 179.915 177.584 -0.068 0.000 1.181 197 A CA 1.805 53.836 52.037 -0.009 0.000 0.623 197 A CB -0.736 18.276 19.000 0.019 0.000 0.818 197 A HN 0.403 nan 8.150 nan 0.000 0.443 198 A N -0.273 122.459 122.820 -0.147 0.000 1.902 198 A HA -0.101 4.262 4.320 0.073 0.000 0.217 198 A C 2.297 179.832 177.584 -0.081 0.000 1.181 198 A CA 2.389 54.351 52.037 -0.126 0.000 0.623 198 A CB -1.302 17.604 19.000 -0.156 0.000 0.818 198 A HN 0.815 nan 8.150 nan 0.000 0.443 199 T N -2.971 111.543 114.554 -0.066 0.000 3.148 199 T HA 0.436 4.830 4.350 0.073 0.000 0.253 199 T C 1.499 176.178 174.700 -0.035 0.000 1.134 199 T CA 0.859 62.929 62.100 -0.050 0.000 1.051 199 T CB 0.010 68.855 68.868 -0.039 0.000 0.959 199 T HN 0.486 nan 8.240 nan 0.000 0.525 200 A N 1.094 123.898 122.820 -0.025 0.000 2.067 200 A HA 0.393 4.757 4.320 0.073 0.000 0.219 200 A C 0.935 178.508 177.584 -0.018 0.000 1.158 200 A CA 0.477 52.508 52.037 -0.010 0.000 0.661 200 A CB -0.347 18.659 19.000 0.010 0.000 0.801 200 A HN 0.619 nan 8.150 nan 0.000 0.452 201 L N -0.421 120.780 121.223 -0.036 0.000 2.323 201 L HA 0.389 4.772 4.340 0.073 0.000 0.265 201 L C -0.667 176.166 176.870 -0.061 0.000 1.012 201 L CA -1.203 53.609 54.840 -0.047 0.000 0.820 201 L CB 1.788 43.811 42.059 -0.059 0.000 1.334 201 L HN 0.371 nan 8.230 nan 0.000 0.427 202 D N -0.043 120.322 120.400 -0.059 0.000 2.357 202 D HA 0.144 4.828 4.640 0.073 0.000 0.242 202 D C -2.113 174.134 176.300 -0.088 0.000 1.153 202 D CA -1.196 52.767 54.000 -0.062 0.000 0.918 202 D CB 0.640 41.411 40.800 -0.049 0.000 1.181 202 D HN 0.175 nan 8.370 nan 0.000 0.435 203 P HA -0.210 nan 4.420 nan 0.000 0.216 203 P C 1.193 178.420 177.300 -0.122 0.000 1.153 203 P CA 2.150 65.181 63.100 -0.114 0.000 0.858 203 P CB -0.079 31.564 31.700 -0.095 0.000 0.789 204 A N -1.191 121.575 122.820 -0.090 0.000 1.898 204 A HA -0.145 4.219 4.320 0.073 0.000 0.216 204 A C 2.223 179.750 177.584 -0.094 0.000 1.181 204 A CA 2.258 54.247 52.037 -0.081 0.000 0.620 204 A CB -1.760 17.207 19.000 -0.054 0.000 0.819 204 A HN 0.163 nan 8.150 nan 0.000 0.442 205 T N -0.895 113.604 114.554 -0.093 0.000 2.857 205 T HA -0.085 4.309 4.350 0.073 0.000 0.266 205 T C 2.052 176.665 174.700 -0.144 0.000 1.048 205 T CA 1.271 63.316 62.100 -0.092 0.000 1.139 205 T CB -0.200 68.628 68.868 -0.067 0.000 0.874 205 T HN 0.565 nan 8.240 nan 0.000 0.455 206 R N 1.118 121.500 120.500 -0.197 0.000 2.083 206 R HA -0.074 4.310 4.340 0.073 0.000 0.237 206 R C 2.574 178.554 176.300 -0.534 0.000 1.137 206 R CA 1.556 57.440 56.100 -0.359 0.000 0.951 206 R CB -0.480 29.618 30.300 -0.335 0.000 0.851 206 R HN 0.357 nan 8.270 nan 0.000 0.434 207 A N -0.023 122.593 122.820 -0.340 0.000 1.902 207 A HA -0.140 4.224 4.320 0.073 0.000 0.217 207 A C 2.211 179.706 177.584 -0.148 0.000 1.181 207 A CA 2.058 53.946 52.037 -0.248 0.000 0.623 207 A CB -0.955 17.950 19.000 -0.159 0.000 0.818 207 A HN 0.482 nan 8.150 nan 0.000 0.443 208 T N 0.104 114.588 114.554 -0.117 0.000 2.708 208 T HA -0.146 4.248 4.350 0.073 0.000 0.266 208 T C 1.853 176.528 174.700 -0.043 0.000 1.037 208 T CA 1.542 63.605 62.100 -0.061 0.000 1.146 208 T CB -0.419 68.418 68.868 -0.051 0.000 0.865 208 T HN 0.339 nan 8.240 nan 0.000 0.435 209 L N 0.893 122.074 121.223 -0.070 0.000 2.012 209 L HA -0.150 4.234 4.340 0.073 0.000 0.210 209 L C 2.231 179.154 176.870 0.089 0.000 1.073 209 L CA 1.931 56.767 54.840 -0.008 0.000 0.748 209 L CB -0.834 41.212 42.059 -0.020 0.000 0.891 209 L HN 0.461 nan 8.230 nan 0.000 0.431 210 H N -1.193 117.859 119.070 -0.030 0.000 2.353 210 H HA -0.174 4.425 4.556 0.071 0.000 0.300 210 H C 2.343 177.652 175.328 -0.031 0.000 1.090 210 H CA 1.126 57.155 56.048 -0.032 0.000 1.327 210 H CB -0.026 29.709 29.762 -0.046 0.000 1.383 210 H HN 0.343 nan 8.280 nan 0.000 0.508 211 R N 1.110 121.667 120.500 0.094 0.000 2.083 211 R HA -0.134 4.250 4.340 0.073 0.000 0.237 211 R C 2.161 178.475 176.300 0.022 0.000 1.137 211 R CA 1.641 57.764 56.100 0.038 0.000 0.951 211 R CB -0.331 29.979 30.300 0.016 0.000 0.851 211 R HN 0.124 nan 8.270 nan 0.000 0.434 212 V N 1.424 121.352 119.914 0.023 0.000 2.427 212 V HA -0.215 3.948 4.120 0.073 0.000 0.248 212 V C 2.362 178.464 176.094 0.014 0.000 1.051 212 V CA 1.548 63.857 62.300 0.014 0.000 1.048 212 V CB -0.317 31.512 31.823 0.010 0.000 0.666 212 V HN 0.344 nan 8.190 nan 0.000 0.456 213 L N -0.765 120.474 121.223 0.027 0.000 2.156 213 L HA -0.040 4.343 4.340 0.073 0.000 0.208 213 L C 1.645 178.512 176.870 -0.005 0.000 1.095 213 L CA 0.747 55.596 54.840 0.016 0.000 0.770 213 L CB -0.237 41.840 42.059 0.029 0.000 0.914 213 L HN 0.199 nan 8.230 nan 0.000 0.439 214 R N 0.957 121.449 120.500 -0.012 0.000 2.438 214 R HA 0.012 4.396 4.340 0.073 0.000 0.287 214 R C -0.404 175.862 176.300 -0.056 0.000 1.077 214 R CA -0.385 55.689 56.100 -0.043 0.000 1.034 214 R CB 0.593 30.861 30.300 -0.054 0.000 0.993 214 R HN -0.129 nan 8.270 nan 0.000 0.459 215 D N 2.868 123.223 120.400 -0.075 0.000 2.374 215 D HA -0.009 4.675 4.640 0.073 0.000 0.240 215 D C -1.042 175.103 176.300 -0.258 0.000 1.229 215 D CA -0.144 53.807 54.000 -0.083 0.000 0.895 215 D CB 0.522 41.327 40.800 0.008 0.000 1.046 215 D HN 0.348 nan 8.370 nan 0.000 0.498 216 D N 2.584 122.877 120.400 -0.178 0.000 2.365 216 D HA 0.027 4.711 4.640 0.073 0.000 0.237 216 D C -0.263 175.929 176.300 -0.180 0.000 1.190 216 D CA -0.346 53.523 54.000 -0.217 0.000 0.867 216 D CB 0.054 40.798 40.800 -0.094 0.000 1.050 216 D HN 0.495 nan 8.370 nan 0.000 0.491 217 H N 0.989 120.059 119.070 -0.000 0.000 2.528 217 H HA 0.351 4.951 4.556 0.073 0.000 0.256 217 H C 0.312 175.641 175.328 0.001 0.000 1.204 217 H CA -0.665 55.383 56.048 -0.001 0.000 0.955 217 H CB 0.158 29.918 29.762 -0.003 0.000 1.817 217 H HN 0.103 nan 8.280 nan 0.000 0.579 218 D N 1.164 121.570 120.400 0.011 0.000 2.104 218 D HA -0.160 4.524 4.640 0.073 0.000 0.194 218 D C 1.153 177.480 176.300 0.045 0.000 0.994 218 D CA 1.391 55.405 54.000 0.023 0.000 0.830 218 D CB 0.093 40.888 40.800 -0.008 0.000 0.959 218 D HN 0.453 nan 8.370 nan 0.000 0.452 219 D N 0.237 120.660 120.400 0.038 0.000 2.097 219 D HA -0.061 4.623 4.640 0.073 0.000 0.197 219 D C 2.029 178.350 176.300 0.035 0.000 0.984 219 D CA 1.326 55.344 54.000 0.030 0.000 0.826 219 D CB -0.403 40.410 40.800 0.022 0.000 0.973 219 D HN 0.129 nan 8.370 nan 0.000 0.460 220 A N 1.152 124.003 122.820 0.052 0.000 1.908 220 A HA -0.217 4.146 4.320 0.073 0.000 0.218 220 A C 1.823 179.428 177.584 0.035 0.000 1.181 220 A CA 1.931 53.991 52.037 0.039 0.000 0.627 220 A CB -0.526 18.499 19.000 0.042 0.000 0.818 220 A HN 0.057 nan 8.150 nan 0.000 0.445 221 D N -0.556 119.888 120.400 0.075 0.000 2.097 221 D HA -0.127 4.557 4.640 0.073 0.000 0.195 221 D C 1.835 178.154 176.300 0.032 0.000 0.989 221 D CA 1.311 55.350 54.000 0.066 0.000 0.827 221 D CB -0.456 40.419 40.800 0.126 0.000 0.966 221 D HN 0.333 nan 8.370 nan 0.000 0.456 222 L N 0.781 122.022 121.223 0.029 0.000 2.056 222 L HA -0.014 4.370 4.340 0.073 0.000 0.207 222 L C 2.108 178.977 176.870 -0.002 0.000 1.078 222 L CA 1.576 56.424 54.840 0.013 0.000 0.749 222 L CB -0.827 41.240 42.059 0.014 0.000 0.901 222 L HN -0.025 nan 8.230 nan 0.000 0.433 223 A N -0.411 122.409 122.820 -0.000 0.000 1.883 223 A HA -0.172 4.192 4.320 0.073 0.000 0.217 223 A C 2.465 180.035 177.584 -0.022 0.000 1.186 223 A CA 2.063 54.093 52.037 -0.011 0.000 0.624 223 A CB -1.255 17.741 19.000 -0.006 0.000 0.822 223 A HN 0.557 nan 8.150 nan 0.000 0.444 224 A N -0.521 122.286 122.820 -0.020 0.000 1.902 224 A HA -0.056 4.307 4.320 0.073 0.000 0.217 224 A C 2.207 179.763 177.584 -0.046 0.000 1.181 224 A CA 1.758 53.775 52.037 -0.032 0.000 0.623 224 A CB -0.686 18.297 19.000 -0.029 0.000 0.818 224 A HN 0.804 nan 8.150 nan 0.000 0.443 225 L N -0.351 120.848 121.223 -0.039 0.000 1.994 225 L HA -0.076 4.308 4.340 0.073 0.000 0.208 225 L C 2.696 179.513 176.870 -0.087 0.000 1.071 225 L CA 2.273 57.080 54.840 -0.055 0.000 0.745 225 L CB -0.612 41.430 42.059 -0.028 0.000 0.892 225 L HN 0.336 nan 8.230 nan 0.000 0.431 226 A N -0.156 122.624 122.820 -0.067 0.000 1.883 226 A HA -0.250 4.114 4.320 0.073 0.000 0.217 226 A C 2.411 179.934 177.584 -0.102 0.000 1.186 226 A CA 2.063 54.052 52.037 -0.079 0.000 0.624 226 A CB -0.680 18.293 19.000 -0.046 0.000 0.822 226 A HN 0.536 nan 8.150 nan 0.000 0.444 227 R N 0.000 120.453 120.500 -0.078 0.000 2.083 227 R HA -0.145 4.238 4.340 0.073 0.000 0.237 227 R C 2.730 178.968 176.300 -0.103 0.000 1.137 227 R CA 1.854 57.909 56.100 -0.074 0.000 0.951 227 R CB -0.537 29.732 30.300 -0.051 0.000 0.851 227 R HN 0.758 nan 8.270 nan 0.000 0.434 228 S N 0.627 116.257 115.700 -0.117 0.000 2.368 228 S HA -0.102 4.411 4.470 0.073 0.000 0.225 228 S C 2.161 176.608 174.600 -0.256 0.000 1.030 228 S CA 1.133 59.252 58.200 -0.134 0.000 0.999 228 S CB -0.134 62.998 63.200 -0.113 0.000 0.844 228 S HN 0.370 nan 8.310 nan 0.000 0.459 229 A N 0.878 123.446 122.820 -0.420 0.000 2.123 229 A HA 0.675 5.039 4.320 0.073 0.000 0.214 229 A C 2.179 179.331 177.584 -0.721 0.000 1.152 229 A CA 0.884 52.334 52.037 -0.977 0.000 0.728 229 A CB -0.761 17.727 19.000 -0.853 0.000 0.814 229 A HN 0.854 nan 8.150 nan 0.000 0.464 230 A N -0.998 121.628 122.820 -0.323 0.000 2.238 230 A HA 0.183 4.547 4.320 0.073 0.000 0.210 230 A C 0.763 178.300 177.584 -0.077 0.000 1.179 230 A CA -0.143 51.798 52.037 -0.161 0.000 0.827 230 A CB -0.072 18.869 19.000 -0.098 0.000 0.856 230 A HN 0.401 nan 8.150 nan 0.000 0.488 231 Q N 1.103 120.859 119.800 -0.073 0.000 2.263 231 Q HA 0.131 4.514 4.340 0.073 0.000 0.289 231 Q C -2.386 173.646 176.000 0.053 0.000 1.061 231 Q CA -1.312 54.490 55.803 -0.001 0.000 0.927 231 Q CB -0.296 28.451 28.738 0.016 0.000 1.154 231 Q HN 0.214 nan 8.270 nan 0.000 0.378 232 P HA -0.057 nan 4.420 nan 0.000 0.264 232 P C 0.553 177.918 177.300 0.107 0.000 1.179 232 P CA 1.147 64.293 63.100 0.077 0.000 0.763 232 P CB 0.371 32.103 31.700 0.053 0.000 0.806 233 G N 1.972 110.850 108.800 0.130 0.000 2.141 233 G HA2 -0.335 3.669 3.960 0.073 0.000 0.242 233 G HA3 -0.335 3.669 3.960 0.073 0.000 0.242 233 G C 0.644 175.661 174.900 0.195 0.000 0.982 233 G CA 0.022 45.201 45.100 0.132 0.000 0.662 233 G HN 0.481 nan 8.290 nan 0.000 0.527 234 F N 1.158 121.147 119.950 0.064 0.000 2.065 234 F HA -0.032 4.538 4.527 0.071 0.000 0.298 234 F C 2.445 178.292 175.800 0.079 0.000 1.112 234 F CA 2.586 60.634 58.000 0.080 0.000 1.212 234 F CB -0.336 38.708 39.000 0.073 0.000 0.975 234 F HN 0.263 nan 8.300 nan 0.000 0.476 235 K N -0.250 120.163 120.400 0.020 0.000 2.063 235 K HA -0.148 4.216 4.320 0.073 0.000 0.208 235 K C 2.260 178.865 176.600 0.008 0.000 1.048 235 K CA 1.218 57.487 56.287 -0.030 0.000 0.928 235 K CB -0.467 32.085 32.500 0.087 0.000 0.713 235 K HN 0.338 nan 8.250 nan 0.000 0.442 236 A N 1.176 124.018 122.820 0.037 0.000 1.933 236 A HA -0.159 4.205 4.320 0.073 0.000 0.218 236 A C 1.991 179.583 177.584 0.013 0.000 1.175 236 A CA 1.263 53.321 52.037 0.035 0.000 0.628 236 A CB -0.367 18.661 19.000 0.046 0.000 0.814 236 A HN 0.256 nan 8.150 nan 0.000 0.444 237 R N -0.555 119.959 120.500 0.022 0.000 2.081 237 R HA -0.053 4.330 4.340 0.073 0.000 0.235 237 R C 2.003 178.273 176.300 -0.049 0.000 1.131 237 R CA 1.565 57.699 56.100 0.056 0.000 0.960 237 R CB -0.517 29.887 30.300 0.173 0.000 0.856 237 R HN 0.573 nan 8.270 nan 0.000 0.436 238 I N 0.316 120.696 120.570 -0.317 0.000 2.163 238 I HA -0.323 3.891 4.170 0.073 0.000 0.243 238 I C 2.808 178.659 176.117 -0.443 0.000 1.085 238 I CA 1.315 62.191 61.300 -0.706 0.000 1.347 238 I CB -0.337 37.055 38.000 -1.013 0.000 1.044 238 I HN 0.169 nan 8.210 nan 0.000 0.408 239 R N 0.971 121.360 120.500 -0.184 0.000 2.096 239 R HA -0.231 4.153 4.340 0.073 0.000 0.240 239 R C 1.943 178.196 176.300 -0.077 0.000 1.139 239 R CA 2.297 58.378 56.100 -0.033 0.000 0.952 239 R CB -0.242 30.104 30.300 0.077 0.000 0.854 239 R HN 0.318 nan 8.270 nan 0.000 0.436 240 D N -0.686 119.690 120.400 -0.041 0.000 2.123 240 D HA -0.209 4.475 4.640 0.073 0.000 0.196 240 D C 1.590 177.877 176.300 -0.021 0.000 0.992 240 D CA 1.261 55.252 54.000 -0.015 0.000 0.833 240 D CB -0.452 40.366 40.800 0.029 0.000 0.954 240 D HN 0.347 nan 8.370 nan 0.000 0.455 241 Y N 1.227 121.451 120.300 -0.127 0.000 2.200 241 Y HA -0.073 4.520 4.550 0.072 0.000 0.290 241 Y C 2.044 177.829 175.900 -0.193 0.000 1.137 241 Y CA 1.188 59.219 58.100 -0.115 0.000 1.163 241 Y CB -0.436 37.996 38.460 -0.046 0.000 0.988 241 Y HN -0.092 nan 8.280 nan 0.000 0.518 242 L N -0.030 120.869 121.223 -0.540 0.000 2.275 242 L HA -0.097 4.287 4.340 0.073 0.000 0.215 242 L C 2.519 179.154 176.870 -0.391 0.000 1.119 242 L CA 0.880 55.355 54.840 -0.609 0.000 0.790 242 L CB -0.669 41.084 42.059 -0.509 0.000 0.919 242 L HN 0.378 nan 8.230 nan 0.000 0.443 243 A N -1.592 121.067 122.820 -0.268 0.000 2.123 243 A HA 0.005 4.369 4.320 0.073 0.000 0.214 243 A C 1.033 178.516 177.584 -0.168 0.000 1.152 243 A CA 0.159 52.093 52.037 -0.172 0.000 0.728 243 A CB -0.053 18.885 19.000 -0.103 0.000 0.814 243 A HN 0.209 nan 8.150 nan 0.000 0.464 244 Q N -0.051 119.618 119.800 -0.219 0.000 2.364 244 Q HA 0.254 4.637 4.340 0.073 0.000 0.267 244 Q C -1.600 174.292 176.000 -0.179 0.000 0.999 244 Q CA -1.751 53.947 55.803 -0.176 0.000 0.886 244 Q CB 0.237 28.868 28.738 -0.178 0.000 1.243 244 Q HN 0.151 nan 8.270 nan 0.000 0.415 245 P HA 0.077 nan 4.420 nan 0.000 0.231 245 P C -0.657 176.600 177.300 -0.071 0.000 1.168 245 P CA 0.709 63.761 63.100 -0.081 0.000 0.779 245 P CB 0.558 32.230 31.700 -0.047 0.000 0.844 246 A N 0.000 122.783 122.820 -0.062 0.000 2.254 246 A HA 0.000 4.364 4.320 0.073 0.000 0.244 246 A CA 0.000 52.023 52.037 -0.024 0.000 0.836 246 A CB 0.000 19.010 19.000 0.016 0.000 0.831 246 A HN 0.000 nan 8.150 nan 0.000 0.486