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 3al4_1_E DATA FIRST_RESID 7 DATA SEQUENCE DTLCIGYHAN NSTDTVDTVL EKNVTVTHSV NLLEDKHNGK LcKLRGVAPL DATA SEQUENCE HLGKcNIAGW ILGNPEcESL STASSWSYIV ETPSSDNGTc YPGDFIDYEE DATA SEQUENCE LREQLSSVSS FERFEIFPKT SSWPNHDSNK GVTAAcPHAG AKSFYKNLIW DATA SEQUENCE LVKKGNSYPK LSKSYINDKG KEVLVLWGIH HPSTSADQQS LYQNADTYVF DATA SEQUENCE VGSSRYSKKF KPEIAIRPKV RDQEGRMNYY WTLVEPGDKI TFEATGNLVV DATA SEQUENCE PRYAFAMERN AGSGIIISDT PVHDcNTTcQ TPKGAINTSL PFQNIHPITI DATA SEQUENCE GKcPKYVKST KLRLATGLRN I 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 7 D HA 0.000 nan 4.640 nan 0.000 0.175 7 D C 0.000 176.298 176.300 -0.004 0.000 2.045 7 D CA 0.000 53.998 54.000 -0.004 0.000 0.868 7 D CB 0.000 40.798 40.800 -0.003 0.000 0.688 8 T N -0.749 113.802 114.554 -0.005 0.000 2.734 8 T HA 0.266 4.617 4.350 0.000 0.000 0.314 8 T C 0.635 175.332 174.700 -0.005 0.000 1.057 8 T CA -0.371 61.725 62.100 -0.005 0.000 1.047 8 T CB 1.299 70.163 68.868 -0.007 0.000 0.991 8 T HN 0.090 nan 8.240 nan 0.000 0.540 9 L N 1.001 122.222 121.223 -0.004 0.000 2.324 9 L HA 0.342 4.682 4.340 0.000 0.000 0.274 9 L C -0.544 176.322 176.870 -0.005 0.000 1.012 9 L CA -0.791 54.047 54.840 -0.004 0.000 0.859 9 L CB 0.719 42.778 42.059 -0.000 0.000 1.224 9 L HN 0.845 nan 8.230 nan 0.000 0.429 10 C N 5.129 124.423 119.300 -0.010 0.000 2.499 10 C HA 0.444 4.904 4.460 0.000 0.000 0.386 10 C C 0.618 175.599 174.990 -0.016 0.000 1.293 10 C CA -0.412 58.596 59.018 -0.017 0.000 1.884 10 C CB -0.059 27.665 27.740 -0.027 0.000 2.509 10 C HN 0.551 nan 8.230 nan 0.000 0.566 11 I N 2.992 123.554 120.570 -0.013 0.000 2.750 11 I HA 0.753 4.923 4.170 0.000 0.000 0.308 11 I C 0.685 176.785 176.117 -0.028 0.000 1.016 11 I CA 0.264 61.561 61.300 -0.004 0.000 1.098 11 I CB 2.071 40.082 38.000 0.019 0.000 1.279 11 I HN 0.836 nan 8.210 nan 0.000 0.454 12 G N 3.148 111.936 108.800 -0.019 0.000 2.335 12 G HA2 0.302 4.262 3.960 0.000 0.000 0.291 12 G HA3 0.302 4.262 3.960 0.000 0.000 0.291 12 G C -1.944 172.963 174.900 0.011 0.000 1.261 12 G CA -0.530 44.513 45.100 -0.095 0.000 0.871 12 G HN 0.547 nan 8.290 nan 0.000 0.491 13 Y N -1.615 118.706 120.300 0.035 0.000 2.876 13 Y HA 0.859 5.409 4.550 0.000 0.000 0.318 13 Y C 0.243 176.195 175.900 0.087 0.000 1.275 13 Y CA -1.240 56.899 58.100 0.064 0.000 1.144 13 Y CB 0.442 38.940 38.460 0.064 0.000 1.376 13 Y HN 0.802 nan 8.280 nan 0.000 0.589 14 H N 0.335 119.560 119.070 0.259 0.000 2.495 14 H HA 0.789 5.345 4.556 0.000 0.000 0.350 14 H C -1.103 174.327 175.328 0.169 0.000 1.202 14 H CA -0.046 56.095 56.048 0.155 0.000 1.322 14 H CB 1.274 31.128 29.762 0.154 0.000 1.544 14 H HN 0.978 nan 8.280 nan 0.000 0.565 15 A N 2.927 125.452 122.820 -0.491 0.000 2.612 15 A HA 0.544 4.864 4.320 0.000 0.000 0.293 15 A C -1.389 176.009 177.584 -0.309 0.000 1.075 15 A CA -0.431 51.487 52.037 -0.198 0.000 0.680 15 A CB 1.507 20.438 19.000 -0.116 0.000 1.279 15 A HN 1.021 nan 8.150 nan 0.000 0.411 16 N N -0.954 117.705 118.700 -0.068 0.000 3.387 16 N HA 0.207 4.947 4.740 0.000 0.000 0.294 16 N C -0.717 174.782 175.510 -0.018 0.000 1.519 16 N CA -0.153 52.882 53.050 -0.024 0.000 0.875 16 N CB -0.064 38.477 38.487 0.090 0.000 1.657 16 N HN 0.484 nan 8.380 nan 0.000 0.527 17 N N -1.387 117.304 118.700 -0.014 0.000 2.362 17 N HA 0.118 4.858 4.740 0.000 0.000 0.211 17 N C -0.546 174.949 175.510 -0.026 0.000 1.170 17 N CA -0.310 52.730 53.050 -0.017 0.000 0.828 17 N CB -0.082 38.398 38.487 -0.012 0.000 1.034 17 N HN 0.477 nan 8.380 nan 0.000 0.475 18 S N -0.082 115.595 115.700 -0.039 0.000 2.533 18 S HA 0.150 4.620 4.470 0.000 0.000 0.282 18 S C 1.071 175.652 174.600 -0.032 0.000 1.304 18 S CA -0.103 58.063 58.200 -0.056 0.000 1.063 18 S CB 0.310 63.447 63.200 -0.106 0.000 0.881 18 S HN 0.537 nan 8.310 nan 0.000 0.493 19 T N 0.693 115.230 114.554 -0.028 0.000 3.044 19 T HA 0.219 4.569 4.350 0.000 0.000 0.260 19 T C -0.159 174.532 174.700 -0.015 0.000 1.019 19 T CA -0.504 61.586 62.100 -0.017 0.000 0.921 19 T CB -0.195 68.666 68.868 -0.013 0.000 1.053 19 T HN 0.483 nan 8.240 nan 0.000 0.533 20 D N 4.108 124.496 120.400 -0.021 0.000 2.533 20 D HA 0.205 4.845 4.640 0.000 0.000 0.236 20 D C 0.421 176.717 176.300 -0.007 0.000 1.137 20 D CA 0.862 54.854 54.000 -0.014 0.000 0.867 20 D CB 0.884 41.673 40.800 -0.018 0.000 1.170 20 D HN 0.559 nan 8.370 nan 0.000 0.474 21 T N -1.352 113.199 114.554 -0.004 0.000 2.861 21 T HA 0.642 4.992 4.350 0.000 0.000 0.287 21 T C 0.000 174.700 174.700 -0.001 0.000 1.003 21 T CA -0.974 61.124 62.100 -0.002 0.000 0.977 21 T CB 1.429 70.295 68.868 -0.004 0.000 0.996 21 T HN 0.201 nan 8.240 nan 0.000 0.448 22 V N -0.943 118.970 119.914 -0.001 0.000 3.113 22 V HA 0.869 4.989 4.120 0.000 0.000 0.316 22 V C -1.456 174.634 176.094 -0.006 0.000 1.125 22 V CA -1.034 61.265 62.300 -0.002 0.000 1.026 22 V CB 2.083 33.908 31.823 0.002 0.000 1.080 22 V HN 0.846 nan 8.190 nan 0.000 0.444 23 D N 1.204 121.599 120.400 -0.009 0.000 2.252 23 D HA 0.753 5.393 4.640 0.000 0.000 0.245 23 D C 0.139 176.431 176.300 -0.012 0.000 1.009 23 D CA 0.104 54.096 54.000 -0.012 0.000 0.870 23 D CB 2.080 42.870 40.800 -0.016 0.000 1.251 23 D HN 1.124 nan 8.370 nan 0.000 0.460 24 T N -3.025 111.522 114.554 -0.012 0.000 2.807 24 T HA 0.390 4.740 4.350 0.000 0.000 0.277 24 T C 1.127 175.818 174.700 -0.014 0.000 1.006 24 T CA -0.678 61.415 62.100 -0.013 0.000 1.006 24 T CB 0.484 69.345 68.868 -0.012 0.000 1.274 24 T HN -0.022 nan 8.240 nan 0.000 0.569 25 V N 0.667 120.573 119.914 -0.014 0.000 2.515 25 V HA 0.005 4.125 4.120 0.000 0.000 0.250 25 V C 2.317 178.404 176.094 -0.013 0.000 1.058 25 V CA 1.385 63.677 62.300 -0.014 0.000 1.064 25 V CB -1.159 30.656 31.823 -0.013 0.000 0.675 25 V HN 0.711 nan 8.190 nan 0.000 0.461 26 L N -1.085 120.131 121.223 -0.012 0.000 2.463 26 L HA 0.342 4.682 4.340 0.000 0.000 0.219 26 L C 0.875 177.739 176.870 -0.010 0.000 1.088 26 L CA 0.449 55.283 54.840 -0.011 0.000 0.849 26 L CB 0.230 42.283 42.059 -0.010 0.000 1.012 26 L HN 0.333 nan 8.230 nan 0.000 0.468 27 E N 0.176 120.370 120.200 -0.011 0.000 2.366 27 E HA 0.379 4.729 4.350 0.000 0.000 0.278 27 E C -1.180 175.414 176.600 -0.010 0.000 0.923 27 E CA -0.623 55.771 56.400 -0.009 0.000 0.761 27 E CB 2.294 31.989 29.700 -0.009 0.000 1.231 27 E HN -0.069 nan 8.360 nan 0.000 0.443 28 K N 1.795 122.189 120.400 -0.009 0.000 2.123 28 K HA 0.373 4.693 4.320 0.000 0.000 0.248 28 K C -0.546 176.049 176.600 -0.008 0.000 0.969 28 K CA -0.810 55.471 56.287 -0.009 0.000 0.882 28 K CB 0.871 33.365 32.500 -0.010 0.000 1.080 28 K HN 0.525 nan 8.250 nan 0.000 0.441 29 N N 0.674 119.369 118.700 -0.008 0.000 2.678 29 N HA -0.175 4.566 4.740 0.000 0.000 0.268 29 N C -1.185 174.323 175.510 -0.004 0.000 1.010 29 N CA 0.439 53.486 53.050 -0.006 0.000 0.784 29 N CB -0.825 37.659 38.487 -0.006 0.000 0.905 29 N HN 0.167 nan 8.380 nan 0.000 0.552 30 V N 1.502 121.414 119.914 -0.003 0.000 2.383 30 V HA 0.147 4.267 4.120 0.000 0.000 0.275 30 V C 0.951 177.046 176.094 0.002 0.000 1.036 30 V CA -0.431 61.869 62.300 -0.001 0.000 0.889 30 V CB 1.735 33.556 31.823 -0.003 0.000 0.985 30 V HN 0.238 nan 8.190 nan 0.000 0.459 31 T N 4.991 119.547 114.554 0.004 0.000 2.870 31 T HA 0.385 4.735 4.350 0.000 0.000 0.300 31 T C -0.205 174.503 174.700 0.012 0.000 0.989 31 T CA 0.134 62.238 62.100 0.006 0.000 1.139 31 T CB 1.216 70.088 68.868 0.006 0.000 0.920 31 T HN 0.401 nan 8.240 nan 0.000 0.537 32 V N 3.263 123.184 119.914 0.011 0.000 2.789 32 V HA 0.330 4.450 4.120 0.000 0.000 0.311 32 V C 1.455 177.558 176.094 0.016 0.000 1.073 32 V CA -0.398 61.917 62.300 0.025 0.000 0.921 32 V CB 2.393 34.231 31.823 0.025 0.000 1.009 32 V HN 1.122 nan 8.190 nan 0.000 0.426 33 T N 1.867 116.457 114.554 0.059 0.000 2.777 33 T HA -0.017 4.333 4.350 0.000 0.000 0.266 33 T C 0.494 175.010 174.700 -0.306 0.000 1.040 33 T CA 1.297 63.395 62.100 -0.004 0.000 1.141 33 T CB -0.180 68.847 68.868 0.265 0.000 0.868 33 T HN 0.734 nan 8.240 nan 0.000 0.444 34 H N -0.085 118.999 119.070 0.024 0.000 2.961 34 H HA 0.717 5.273 4.556 0.000 0.000 0.371 34 H C -0.678 174.653 175.328 0.005 0.000 1.190 34 H CA -0.392 55.660 56.048 0.008 0.000 1.138 34 H CB 2.247 32.002 29.762 -0.012 0.000 1.816 34 H HN 0.453 nan 8.280 nan 0.000 0.551 35 S N 0.013 115.783 115.700 0.117 0.000 2.615 35 S HA 0.671 5.141 4.470 0.000 0.000 0.268 35 S C -1.220 173.411 174.600 0.052 0.000 1.146 35 S CA -0.567 57.673 58.200 0.067 0.000 0.818 35 S CB 0.914 64.138 63.200 0.040 0.000 1.111 35 S HN 0.922 nan 8.310 nan 0.000 0.465 36 V N -1.239 118.699 119.914 0.039 0.000 2.962 36 V HA 0.696 4.816 4.120 0.000 0.000 0.313 36 V C -0.750 175.363 176.094 0.032 0.000 1.099 36 V CA -0.915 61.405 62.300 0.034 0.000 0.971 36 V CB 1.687 33.529 31.823 0.031 0.000 1.028 36 V HN 1.076 nan 8.190 nan 0.000 0.430 37 N N 1.636 120.355 118.700 0.031 0.000 2.422 37 N HA 0.501 5.241 4.740 0.000 0.000 0.266 37 N C 0.340 175.880 175.510 0.051 0.000 1.007 37 N CA -0.701 52.370 53.050 0.036 0.000 0.941 37 N CB 1.494 39.999 38.487 0.030 0.000 1.115 37 N HN 0.809 nan 8.380 nan 0.000 0.492 38 L N 2.913 124.180 121.223 0.073 0.000 2.558 38 L HA 0.165 4.506 4.340 0.000 0.000 0.225 38 L C 0.114 177.085 176.870 0.168 0.000 1.128 38 L CA 0.138 55.050 54.840 0.121 0.000 0.868 38 L CB 0.121 42.283 42.059 0.171 0.000 1.006 38 L HN 0.510 nan 8.230 nan 0.000 0.454 39 L N 0.686 121.977 121.223 0.115 0.000 2.272 39 L HA 0.356 4.696 4.340 0.000 0.000 0.289 39 L C -0.074 176.844 176.870 0.081 0.000 1.032 39 L CA -0.326 54.583 54.840 0.114 0.000 0.810 39 L CB 1.096 43.190 42.059 0.058 0.000 1.205 39 L HN -0.118 nan 8.230 nan 0.000 0.422 40 E N 2.805 123.059 120.200 0.090 0.000 2.229 40 E HA 0.294 4.644 4.350 0.000 0.000 0.283 40 E C -0.839 175.808 176.600 0.079 0.000 1.030 40 E CA -0.056 56.386 56.400 0.071 0.000 0.836 40 E CB 0.773 30.512 29.700 0.065 0.000 1.068 40 E HN 0.608 nan 8.360 nan 0.000 0.401 41 D N 3.412 123.854 120.400 0.070 0.000 2.837 41 D HA 0.201 4.841 4.640 0.000 0.000 0.340 41 D C -0.654 175.699 176.300 0.089 0.000 1.451 41 D CA -0.446 53.603 54.000 0.082 0.000 0.798 41 D CB -0.102 40.733 40.800 0.058 0.000 1.169 41 D HN 0.192 nan 8.370 nan 0.000 0.449 42 K N 0.604 121.057 120.400 0.089 0.000 2.652 42 K HA 0.319 4.639 4.320 0.000 0.000 0.249 42 K C -1.420 175.220 176.600 0.067 0.000 0.986 42 K CA -0.595 55.717 56.287 0.041 0.000 0.867 42 K CB 1.286 33.784 32.500 -0.003 0.000 1.201 42 K HN 0.348 nan 8.250 nan 0.000 0.450 43 H N -0.102 118.973 119.070 0.009 0.000 2.616 43 H HA 0.303 4.859 4.556 0.000 0.000 0.353 43 H C 0.391 175.709 175.328 -0.017 0.000 1.170 43 H CA -0.899 55.148 56.048 -0.003 0.000 1.212 43 H CB 1.087 30.850 29.762 0.001 0.000 1.653 43 H HN 0.608 nan 8.280 nan 0.000 0.537 44 N N 0.696 119.398 118.700 0.003 0.000 2.461 44 N HA 0.034 4.774 4.740 0.000 0.000 0.188 44 N C 0.772 176.250 175.510 -0.054 0.000 1.134 44 N CA 0.076 53.083 53.050 -0.071 0.000 0.878 44 N CB 0.155 38.611 38.487 -0.052 0.000 0.972 44 N HN 0.987 nan 8.380 nan 0.000 0.456 45 G N 0.880 109.769 108.800 0.148 0.000 2.283 45 G HA2 -0.322 3.639 3.960 0.000 0.000 0.280 45 G HA3 -0.322 3.639 3.960 0.000 0.000 0.280 45 G C -0.475 174.453 174.900 0.046 0.000 1.029 45 G CA 0.387 45.611 45.100 0.207 0.000 0.840 45 G HN 0.492 nan 8.290 nan 0.000 0.505 46 K N -0.884 119.518 120.400 0.003 0.000 2.324 46 K HA 0.585 4.905 4.320 0.000 0.000 0.253 46 K C -0.389 176.226 176.600 0.025 0.000 0.932 46 K CA -1.241 55.011 56.287 -0.058 0.000 0.799 46 K CB 1.709 34.071 32.500 -0.231 0.000 1.154 46 K HN -0.025 nan 8.250 nan 0.000 0.425 47 L N 3.547 124.816 121.223 0.076 0.000 2.401 47 L HA 0.152 4.492 4.340 0.000 0.000 0.283 47 L C -0.372 176.599 176.870 0.169 0.000 1.151 47 L CA -0.089 54.831 54.840 0.134 0.000 0.942 47 L CB -0.670 41.490 42.059 0.168 0.000 1.283 47 L HN 0.709 nan 8.230 nan 0.000 0.442 48 c N 1.744 120.435 118.600 0.152 0.000 2.365 48 c HA 0.427 4.997 4.570 0.000 0.000 0.374 48 c C 0.882 175.091 174.090 0.198 0.000 1.318 48 c CA -1.274 55.139 56.329 0.141 0.000 2.239 48 c CB 0.879 43.438 42.510 0.083 0.000 2.144 48 c HN 0.609 nan 8.230 nan 0.000 0.581 49 K N 0.590 121.073 120.400 0.138 0.000 2.237 49 K HA 0.204 4.524 4.320 0.000 0.000 0.270 49 K C 0.468 177.161 176.600 0.155 0.000 1.015 49 K CA -0.503 55.868 56.287 0.140 0.000 0.949 49 K CB 0.415 32.961 32.500 0.076 0.000 0.976 49 K HN 0.390 nan 8.250 nan 0.000 0.472 50 L N 3.064 124.404 121.223 0.195 0.000 2.145 50 L HA 0.040 4.380 4.340 0.000 0.000 0.201 50 L C 1.655 178.572 176.870 0.078 0.000 1.075 50 L CA 1.555 56.483 54.840 0.146 0.000 0.773 50 L CB -0.237 41.946 42.059 0.206 0.000 0.936 50 L HN 0.589 nan 8.230 nan 0.000 0.451 51 R N -1.477 119.067 120.500 0.073 0.000 1.921 51 R HA 0.358 4.698 4.340 0.000 0.000 0.190 51 R C 1.336 177.660 176.300 0.040 0.000 1.595 51 R CA 0.705 56.831 56.100 0.044 0.000 1.236 51 R CB -0.803 29.518 30.300 0.035 0.000 1.010 51 R HN 0.308 nan 8.270 nan 0.000 0.482 52 G N 0.639 109.461 108.800 0.037 0.000 3.581 52 G HA2 0.228 4.188 3.960 0.000 0.000 0.248 52 G HA3 0.228 4.188 3.960 0.000 0.000 0.248 52 G C -0.281 174.640 174.900 0.034 0.000 1.037 52 G CA -0.178 44.941 45.100 0.033 0.000 0.902 52 G HN -0.008 nan 8.290 nan 0.000 0.512 53 V N 1.655 121.594 119.914 0.041 0.000 2.481 53 V HA 0.717 4.837 4.120 0.000 0.000 0.286 53 V C 0.675 176.792 176.094 0.038 0.000 1.042 53 V CA -0.783 61.539 62.300 0.037 0.000 0.928 53 V CB 1.231 33.074 31.823 0.033 0.000 0.986 53 V HN 0.353 nan 8.190 nan 0.000 0.462 54 A N 7.197 130.026 122.820 0.015 0.000 2.322 54 A HA 0.742 5.062 4.320 0.000 0.000 0.269 54 A C -2.255 175.255 177.584 -0.124 0.000 1.094 54 A CA -1.496 50.520 52.037 -0.034 0.000 0.807 54 A CB 0.206 19.184 19.000 -0.036 0.000 1.047 54 A HN 0.672 nan 8.150 nan 0.000 0.487 55 P HA 0.233 nan 4.420 nan 0.000 0.276 55 P C -0.815 176.215 177.300 -0.450 0.000 1.244 55 P CA -0.350 62.335 63.100 -0.692 0.000 0.801 55 P CB 0.726 31.698 31.700 -1.213 0.000 1.006 56 L N 3.193 124.055 121.223 -0.601 0.000 2.268 56 L HA 0.263 4.603 4.340 0.000 0.000 0.289 56 L C -0.012 176.461 176.870 -0.662 0.000 1.064 56 L CA -0.221 54.151 54.840 -0.781 0.000 0.824 56 L CB -0.796 40.291 42.059 -1.620 0.000 1.202 56 L HN 0.401 nan 8.230 nan 0.000 0.433 57 H N 6.000 124.752 119.070 -0.529 0.000 2.552 57 H HA 0.251 4.807 4.556 0.000 0.000 0.311 57 H C 0.387 175.463 175.328 -0.421 0.000 1.071 57 H CA -0.152 55.654 56.048 -0.404 0.000 1.307 57 H CB 1.360 30.961 29.762 -0.270 0.000 1.416 57 H HN 0.780 nan 8.280 nan 0.000 0.464 58 L N 4.019 124.897 121.223 -0.575 0.000 2.529 58 L HA 0.126 4.466 4.340 0.000 0.000 0.223 58 L C 1.850 178.589 176.870 -0.217 0.000 1.113 58 L CA 0.561 55.145 54.840 -0.428 0.000 0.861 58 L CB -0.077 41.707 42.059 -0.457 0.000 1.012 58 L HN 0.939 nan 8.230 nan 0.000 0.461 59 G N 1.467 110.156 108.800 -0.185 0.000 2.602 59 G HA2 -0.481 3.479 3.960 0.000 0.000 0.310 59 G HA3 -0.481 3.479 3.960 0.000 0.000 0.310 59 G C 0.826 175.699 174.900 -0.045 0.000 1.183 59 G CA 0.861 45.982 45.100 0.036 0.000 0.979 59 G HN 0.235 nan 8.290 nan 0.000 0.545 60 K N 0.701 121.089 120.400 -0.020 0.000 2.486 60 K HA 0.311 4.631 4.320 0.000 0.000 0.194 60 K C 0.783 177.364 176.600 -0.031 0.000 1.033 60 K CA 0.861 57.136 56.287 -0.020 0.000 1.004 60 K CB -0.478 32.021 32.500 -0.002 0.000 0.798 60 K HN 0.621 nan 8.250 nan 0.000 0.495 61 c N 1.121 119.691 118.600 -0.051 0.000 2.401 61 c HA 0.516 5.086 4.570 0.000 0.000 0.356 61 c C -0.190 173.855 174.090 -0.074 0.000 1.192 61 c CA -1.170 55.136 56.329 -0.037 0.000 2.028 61 c CB 1.042 43.552 42.510 0.001 0.000 2.344 61 c HN 0.626 nan 8.230 nan 0.000 0.525 62 N N 0.278 118.956 118.700 -0.035 0.000 2.525 62 N HA 0.417 5.158 4.740 0.000 0.000 0.288 62 N C 0.704 176.224 175.510 0.017 0.000 1.242 62 N CA -0.851 52.175 53.050 -0.041 0.000 0.905 62 N CB 0.202 38.684 38.487 -0.008 0.000 1.258 62 N HN 0.366 nan 8.380 nan 0.000 0.551 63 I N -0.188 120.392 120.570 0.017 0.000 2.145 63 I HA -0.319 3.851 4.170 0.000 0.000 0.244 63 I C 2.258 178.451 176.117 0.126 0.000 1.075 63 I CA 2.008 63.364 61.300 0.094 0.000 1.332 63 I CB -1.970 36.001 38.000 -0.049 0.000 1.033 63 I HN 0.771 nan 8.210 nan 0.000 0.410 64 A N 1.055 123.926 122.820 0.085 0.000 1.859 64 A HA -0.183 4.137 4.320 0.000 0.000 0.217 64 A C 2.550 180.113 177.584 -0.035 0.000 1.198 64 A CA 2.371 54.353 52.037 -0.093 0.000 0.629 64 A CB -1.499 17.283 19.000 -0.363 0.000 0.830 64 A HN 0.450 nan 8.150 nan 0.000 0.446 65 G N -1.850 106.954 108.800 0.006 0.000 2.418 65 G HA2 -0.284 3.676 3.960 0.000 0.000 0.217 65 G HA3 -0.284 3.676 3.960 0.000 0.000 0.217 65 G C 1.394 176.339 174.900 0.076 0.000 1.158 65 G CA 1.213 46.340 45.100 0.045 0.000 0.771 65 G HN 0.754 nan 8.290 nan 0.000 0.545 66 W N 1.541 122.785 121.300 -0.094 0.000 2.358 66 W HA 0.015 4.675 4.660 0.000 0.000 0.303 66 W C 2.223 178.691 176.519 -0.085 0.000 1.208 66 W CA 1.460 58.739 57.345 -0.110 0.000 1.274 66 W CB -0.236 29.110 29.460 -0.190 0.000 1.138 66 W HN 0.208 nan 8.180 nan 0.000 0.515 67 I N 0.117 120.410 120.570 -0.462 0.000 2.406 67 I HA -0.231 3.939 4.170 0.000 0.000 0.249 67 I C 2.390 178.328 176.117 -0.298 0.000 1.122 67 I CA 0.891 61.779 61.300 -0.688 0.000 1.431 67 I CB -0.861 36.813 38.000 -0.543 0.000 1.087 67 I HN -0.037 nan 8.210 nan 0.000 0.424 68 L N 1.022 122.118 121.223 -0.212 0.000 2.141 68 L HA -0.022 4.318 4.340 0.000 0.000 0.209 68 L C 1.373 178.185 176.870 -0.098 0.000 1.094 68 L CA 1.143 55.823 54.840 -0.266 0.000 0.763 68 L CB -0.670 41.022 42.059 -0.611 0.000 0.908 68 L HN 0.592 nan 8.230 nan 0.000 0.437 69 G N 0.680 109.460 108.800 -0.033 0.000 2.270 69 G HA2 -0.235 3.725 3.960 0.000 0.000 0.224 69 G HA3 -0.235 3.725 3.960 0.000 0.000 0.224 69 G C -0.008 174.928 174.900 0.060 0.000 1.079 69 G CA -0.213 44.894 45.100 0.011 0.000 0.807 69 G HN 0.324 nan 8.290 nan 0.000 0.492 70 N N 0.537 119.297 118.700 0.099 0.000 2.357 70 N HA 0.104 4.844 4.740 0.000 0.000 0.257 70 N C -0.371 175.112 175.510 -0.046 0.000 1.250 70 N CA -0.717 52.348 53.050 0.024 0.000 0.862 70 N CB 1.062 39.579 38.487 0.050 0.000 1.066 70 N HN 0.075 nan 8.380 nan 0.000 0.468 71 P HA -0.136 nan 4.420 nan 0.000 0.218 71 P C 0.380 177.659 177.300 -0.035 0.000 1.146 71 P CA 1.330 64.313 63.100 -0.194 0.000 0.820 71 P CB 0.317 31.903 31.700 -0.190 0.000 0.778 72 E N -2.102 118.116 120.200 0.031 0.000 2.474 72 E HA 0.045 4.396 4.350 0.000 0.000 0.194 72 E C 0.517 177.149 176.600 0.053 0.000 1.041 72 E CA 0.311 56.753 56.400 0.070 0.000 0.874 72 E CB -0.426 29.308 29.700 0.057 0.000 0.914 72 E HN 0.254 nan 8.360 nan 0.000 0.498 73 c N 1.412 120.040 118.600 0.046 0.000 2.294 73 c HA 0.239 4.809 4.570 0.000 0.000 0.348 73 c C 1.946 176.083 174.090 0.078 0.000 1.355 73 c CA -0.732 55.639 56.329 0.069 0.000 1.774 73 c CB -1.275 41.297 42.510 0.103 0.000 2.259 73 c HN 0.407 nan 8.230 nan 0.000 0.570 74 E N 2.134 122.369 120.200 0.058 0.000 2.001 74 E HA -0.153 4.197 4.350 0.000 0.000 0.193 74 E C 2.150 178.787 176.600 0.062 0.000 0.994 74 E CA 1.815 58.246 56.400 0.052 0.000 0.815 74 E CB 0.099 29.839 29.700 0.066 0.000 0.770 74 E HN 0.653 nan 8.360 nan 0.000 0.453 75 S N 0.040 115.771 115.700 0.052 0.000 2.571 75 S HA -0.112 4.358 4.470 0.000 0.000 0.245 75 S C 1.377 175.996 174.600 0.031 0.000 0.976 75 S CA 0.318 58.541 58.200 0.039 0.000 0.954 75 S CB -0.050 63.165 63.200 0.025 0.000 0.756 75 S HN 0.078 nan 8.310 nan 0.000 0.535 76 L N 1.264 122.516 121.223 0.048 0.000 2.370 76 L HA 0.391 4.731 4.340 0.000 0.000 0.191 76 L C 1.434 178.334 176.870 0.051 0.000 1.203 76 L CA 0.819 55.665 54.840 0.011 0.000 0.825 76 L CB -1.326 40.725 42.059 -0.013 0.000 1.048 76 L HN 0.362 nan 8.230 nan 0.000 0.487 77 S N -0.486 115.331 115.700 0.196 0.000 2.571 77 S HA 0.024 4.494 4.470 0.000 0.000 0.297 77 S C 0.652 175.411 174.600 0.264 0.000 1.234 77 S CA 0.660 59.053 58.200 0.321 0.000 1.120 77 S CB -0.190 63.509 63.200 0.832 0.000 0.923 77 S HN 0.465 nan 8.310 nan 0.000 0.504 78 T N 3.607 118.285 114.554 0.206 0.000 3.252 78 T HA 0.323 4.673 4.350 0.000 0.000 0.295 78 T C 0.149 174.965 174.700 0.193 0.000 0.897 78 T CA 0.232 62.433 62.100 0.169 0.000 0.905 78 T CB 0.266 69.193 68.868 0.097 0.000 1.202 78 T HN 0.730 nan 8.240 nan 0.000 0.592 79 A N 0.680 123.646 122.820 0.244 0.000 2.388 79 A HA 0.632 4.952 4.320 0.000 0.000 0.257 79 A C 1.116 178.930 177.584 0.385 0.000 1.095 79 A CA -0.184 52.023 52.037 0.282 0.000 0.791 79 A CB 0.422 19.597 19.000 0.292 0.000 1.029 79 A HN 0.268 nan 8.150 nan 0.000 0.489 80 S N 0.175 116.037 115.700 0.271 0.000 2.492 80 S HA 0.220 4.690 4.470 0.000 0.000 0.218 80 S C 0.556 175.233 174.600 0.128 0.000 1.016 80 S CA 0.544 58.876 58.200 0.221 0.000 0.916 80 S CB -0.122 63.160 63.200 0.136 0.000 0.791 80 S HN 1.349 nan 8.310 nan 0.000 0.513 81 S N 0.114 115.874 115.700 0.099 0.000 2.595 81 S HA 0.688 5.158 4.470 0.000 0.000 0.270 81 S C -2.109 172.523 174.600 0.054 0.000 1.145 81 S CA -1.295 56.821 58.200 -0.141 0.000 0.825 81 S CB 0.753 63.888 63.200 -0.108 0.000 1.107 81 S HN 0.583 nan 8.310 nan 0.000 0.461 82 W N -0.216 121.032 121.300 -0.085 0.000 3.363 82 W HA 0.665 5.325 4.660 0.000 0.000 0.306 82 W C 0.410 176.867 176.519 -0.103 0.000 1.253 82 W CA -0.278 56.980 57.345 -0.146 0.000 1.195 82 W CB 0.438 29.744 29.460 -0.257 0.000 1.366 82 W HN 0.827 nan 8.180 nan 0.000 0.551 83 S N 0.556 116.330 115.700 0.124 0.000 2.414 83 S HA 0.165 4.635 4.470 0.000 0.000 0.227 83 S C 0.171 174.952 174.600 0.301 0.000 1.022 83 S CA 1.494 59.789 58.200 0.159 0.000 0.958 83 S CB -0.569 62.757 63.200 0.211 0.000 0.797 83 S HN 0.934 nan 8.310 nan 0.000 0.493 84 Y N -1.400 118.998 120.300 0.164 0.000 2.725 84 Y HA 0.753 5.303 4.550 0.000 0.000 0.333 84 Y C -1.502 174.402 175.900 0.008 0.000 1.242 84 Y CA -1.908 56.255 58.100 0.104 0.000 1.059 84 Y CB 0.714 39.178 38.460 0.008 0.000 1.306 84 Y HN -0.049 nan 8.280 nan 0.000 0.454 85 I N 2.442 123.008 120.570 -0.007 0.000 2.404 85 I HA 0.551 4.721 4.170 0.000 0.000 0.293 85 I C -1.042 174.960 176.117 -0.192 0.000 0.992 85 I CA -1.309 59.802 61.300 -0.314 0.000 1.149 85 I CB 1.975 39.755 38.000 -0.366 0.000 1.315 85 I HN 0.438 nan 8.210 nan 0.000 0.446 86 V N 5.588 125.297 119.914 -0.342 0.000 2.417 86 V HA 0.380 4.500 4.120 0.000 0.000 0.291 86 V C -0.226 175.590 176.094 -0.463 0.000 1.024 86 V CA -0.562 61.571 62.300 -0.277 0.000 0.861 86 V CB 1.603 33.316 31.823 -0.183 0.000 0.985 86 V HN 0.698 nan 8.190 nan 0.000 0.436 87 E N 2.022 122.025 120.200 -0.329 0.000 2.222 87 E HA 0.522 4.872 4.350 0.000 0.000 0.267 87 E C -0.395 176.062 176.600 -0.239 0.000 0.884 87 E CA -0.563 55.646 56.400 -0.317 0.000 0.764 87 E CB 2.010 31.581 29.700 -0.215 0.000 1.169 87 E HN 0.845 nan 8.360 nan 0.000 0.413 88 T N 0.670 115.090 114.554 -0.222 0.000 2.889 88 T HA 0.262 4.612 4.350 0.000 0.000 0.291 88 T C -2.036 172.619 174.700 -0.074 0.000 0.995 88 T CA -1.815 60.221 62.100 -0.108 0.000 1.092 88 T CB 1.368 70.204 68.868 -0.053 0.000 0.954 88 T HN 0.176 nan 8.240 nan 0.000 0.506 89 P HA 0.005 nan 4.420 nan 0.000 0.226 89 P C 0.974 178.258 177.300 -0.026 0.000 1.146 89 P CA 0.597 63.676 63.100 -0.034 0.000 0.773 89 P CB 0.176 31.863 31.700 -0.021 0.000 0.772 90 S N -1.451 114.234 115.700 -0.025 0.000 2.574 90 S HA 0.191 4.661 4.470 0.000 0.000 0.242 90 S C 0.319 174.906 174.600 -0.021 0.000 0.982 90 S CA -0.452 57.738 58.200 -0.017 0.000 0.977 90 S CB -0.575 62.621 63.200 -0.008 0.000 0.814 90 S HN -0.007 nan 8.310 nan 0.000 0.464 91 S N 0.957 116.635 115.700 -0.036 0.000 2.616 91 S HA 0.565 5.035 4.470 0.000 0.000 0.277 91 S C -0.215 174.369 174.600 -0.028 0.000 1.234 91 S CA -0.624 57.552 58.200 -0.040 0.000 1.028 91 S CB 1.376 64.533 63.200 -0.072 0.000 0.988 91 S HN 0.325 nan 8.310 nan 0.000 0.522 92 D N -0.035 120.354 120.400 -0.019 0.000 2.301 92 D HA 0.033 4.673 4.640 0.000 0.000 0.532 92 D C -0.774 175.523 176.300 -0.005 0.000 0.978 92 D CA -0.144 53.849 54.000 -0.012 0.000 1.078 92 D CB -0.346 40.449 40.800 -0.008 0.000 1.478 92 D HN 0.512 nan 8.370 nan 0.000 0.425 93 N N 0.920 119.618 118.700 -0.002 0.000 2.543 93 N HA 0.346 5.086 4.740 0.000 0.000 0.289 93 N C 0.739 176.257 175.510 0.013 0.000 1.223 93 N CA 0.300 53.355 53.050 0.008 0.000 1.080 93 N CB 0.835 39.330 38.487 0.013 0.000 1.450 93 N HN 0.161 nan 8.380 nan 0.000 0.501 94 G N -0.025 108.780 108.800 0.008 0.000 3.157 94 G HA2 0.052 4.012 3.960 0.000 0.000 0.206 94 G HA3 0.052 4.012 3.960 0.000 0.000 0.206 94 G C -0.165 174.757 174.900 0.037 0.000 1.903 94 G CA -0.364 44.733 45.100 -0.003 0.000 0.771 94 G HN 0.372 nan 8.290 nan 0.000 0.750 95 T N 0.229 114.789 114.554 0.010 0.000 2.855 95 T HA 0.259 4.609 4.350 0.000 0.000 0.290 95 T C 1.531 176.331 174.700 0.166 0.000 0.941 95 T CA 0.058 62.215 62.100 0.095 0.000 1.030 95 T CB 0.124 69.004 68.868 0.019 0.000 0.935 95 T HN 0.631 nan 8.240 nan 0.000 0.564 96 c N 1.622 120.321 118.600 0.166 0.000 2.422 96 c HA 0.086 4.656 4.570 0.000 0.000 0.279 96 c C 1.153 175.329 174.090 0.144 0.000 1.305 96 c CA -0.685 55.687 56.329 0.071 0.000 1.757 96 c CB -1.640 40.834 42.510 -0.059 0.000 1.962 96 c HN 0.801 nan 8.230 nan 0.000 0.499 97 Y N 3.423 123.832 120.300 0.181 0.000 2.350 97 Y HA 0.462 5.012 4.550 0.000 0.000 0.340 97 Y C -2.280 173.768 175.900 0.247 0.000 1.006 97 Y CA -2.617 55.623 58.100 0.233 0.000 1.166 97 Y CB 0.524 39.176 38.460 0.320 0.000 1.168 97 Y HN 0.078 nan 8.280 nan 0.000 0.502 98 P HA 0.259 nan 4.420 nan 0.000 0.265 98 P C -0.325 177.142 177.300 0.278 0.000 1.187 98 P CA 0.553 63.731 63.100 0.130 0.000 0.766 98 P CB 0.703 32.392 31.700 -0.019 0.000 0.820 99 G N 1.051 109.975 108.800 0.206 0.000 2.337 99 G HA2 0.359 4.319 3.960 0.000 0.000 0.298 99 G HA3 0.359 4.319 3.960 0.000 0.000 0.298 99 G C -2.270 172.710 174.900 0.134 0.000 1.335 99 G CA -0.696 44.499 45.100 0.158 0.000 0.875 99 G HN 0.651 nan 8.290 nan 0.000 0.579 100 D N -1.040 119.400 120.400 0.067 0.000 2.350 100 D HA 0.513 5.153 4.640 0.000 0.000 0.245 100 D C -1.317 175.019 176.300 0.059 0.000 1.036 100 D CA -0.749 53.294 54.000 0.070 0.000 0.848 100 D CB 2.490 43.317 40.800 0.045 0.000 1.307 100 D HN 0.228 nan 8.370 nan 0.000 0.469 101 F N 2.829 122.751 119.950 -0.046 0.000 2.368 101 F HA 0.223 4.750 4.527 0.000 0.000 0.362 101 F C 0.396 176.206 175.800 0.018 0.000 1.137 101 F CA -1.060 56.906 58.000 -0.055 0.000 1.161 101 F CB 0.465 39.316 39.000 -0.250 0.000 1.265 101 F HN 0.192 nan 8.300 nan 0.000 0.530 102 I N 5.731 126.359 120.570 0.097 0.000 2.683 102 I HA -0.054 4.116 4.170 0.000 0.000 0.286 102 I C 0.447 176.799 176.117 0.391 0.000 1.175 102 I CA 0.169 61.541 61.300 0.121 0.000 1.429 102 I CB -0.140 37.782 38.000 -0.131 0.000 1.371 102 I HN 0.628 nan 8.210 nan 0.000 0.569 103 D N 4.463 125.063 120.400 0.334 0.000 2.689 103 D HA -0.292 4.348 4.640 0.000 0.000 0.237 103 D C 0.834 177.437 176.300 0.504 0.000 1.148 103 D CA 0.703 54.937 54.000 0.389 0.000 0.656 103 D CB -1.274 39.759 40.800 0.389 0.000 1.050 103 D HN 0.704 nan 8.370 nan 0.000 0.426 104 Y N 0.865 121.312 120.300 0.245 0.000 2.133 104 Y HA -0.162 4.388 4.550 0.000 0.000 0.287 104 Y C 2.003 177.844 175.900 -0.098 0.000 1.134 104 Y CA 2.239 60.317 58.100 -0.036 0.000 1.133 104 Y CB -0.009 38.347 38.460 -0.174 0.000 0.987 104 Y HN -0.009 nan 8.280 nan 0.000 0.502 105 E N 0.325 120.444 120.200 -0.135 0.000 2.118 105 E HA -0.185 4.165 4.350 0.000 0.000 0.195 105 E C 2.091 178.604 176.600 -0.146 0.000 0.992 105 E CA 1.496 57.761 56.400 -0.227 0.000 0.804 105 E CB -0.227 29.432 29.700 -0.069 0.000 0.741 105 E HN 0.460 nan 8.360 nan 0.000 0.458 106 E N 0.166 120.371 120.200 0.008 0.000 2.051 106 E HA -0.161 4.189 4.350 0.000 0.000 0.192 106 E C 2.104 178.707 176.600 0.005 0.000 0.991 106 E CA 0.613 57.063 56.400 0.084 0.000 0.799 106 E CB -0.350 29.500 29.700 0.250 0.000 0.748 106 E HN 0.186 nan 8.360 nan 0.000 0.449 107 L N 1.644 122.823 121.223 -0.072 0.000 2.042 107 L HA -0.210 4.130 4.340 0.000 0.000 0.210 107 L C 2.262 178.936 176.870 -0.327 0.000 1.076 107 L CA 1.798 56.401 54.840 -0.394 0.000 0.749 107 L CB -0.312 41.384 42.059 -0.606 0.000 0.893 107 L HN -0.013 nan 8.230 nan 0.000 0.432 108 R N -0.735 119.535 120.500 -0.383 0.000 2.081 108 R HA -0.194 4.146 4.340 0.000 0.000 0.235 108 R C 2.186 178.384 176.300 -0.170 0.000 1.131 108 R CA 1.351 57.252 56.100 -0.332 0.000 0.960 108 R CB -0.475 29.528 30.300 -0.494 0.000 0.856 108 R HN 0.370 nan 8.270 nan 0.000 0.436 109 E N 1.217 121.336 120.200 -0.135 0.000 2.110 109 E HA -0.178 4.172 4.350 0.000 0.000 0.193 109 E C 1.923 178.512 176.600 -0.019 0.000 0.988 109 E CA 1.478 57.843 56.400 -0.058 0.000 0.804 109 E CB 0.070 29.751 29.700 -0.031 0.000 0.745 109 E HN 0.307 nan 8.360 nan 0.000 0.458 110 Q N -0.679 119.106 119.800 -0.026 0.000 2.172 110 Q HA -0.078 4.263 4.340 0.000 0.000 0.200 110 Q C 1.602 177.616 176.000 0.024 0.000 0.964 110 Q CA 0.666 56.473 55.803 0.005 0.000 0.855 110 Q CB 0.027 28.765 28.738 0.000 0.000 0.918 110 Q HN 0.288 nan 8.270 nan 0.000 0.444 111 L N 1.377 122.614 121.223 0.022 0.000 2.492 111 L HA -0.015 4.325 4.340 0.000 0.000 0.223 111 L C 2.409 179.434 176.870 0.258 0.000 1.132 111 L CA 1.173 56.106 54.840 0.154 0.000 0.850 111 L CB -1.023 41.134 42.059 0.163 0.000 0.966 111 L HN 0.198 nan 8.230 nan 0.000 0.454 112 S N -2.228 113.550 115.700 0.130 0.000 2.402 112 S HA -0.111 4.359 4.470 0.000 0.000 0.233 112 S C 1.152 175.913 174.600 0.267 0.000 1.030 112 S CA 1.058 59.349 58.200 0.150 0.000 1.003 112 S CB -0.225 63.011 63.200 0.061 0.000 0.813 112 S HN 0.339 nan 8.310 nan 0.000 0.477 113 S N 0.289 116.063 115.700 0.122 0.000 2.720 113 S HA 0.564 5.034 4.470 0.000 0.000 0.278 113 S C -0.839 173.579 174.600 -0.303 0.000 1.172 113 S CA -0.488 57.666 58.200 -0.078 0.000 1.019 113 S CB 1.304 64.499 63.200 -0.009 0.000 1.049 113 S HN 0.903 nan 8.310 nan 0.000 0.483 114 V N 2.723 122.155 119.914 -0.802 0.000 2.715 114 V HA 0.776 4.896 4.120 0.000 0.000 0.310 114 V C 0.849 176.647 176.094 -0.493 0.000 1.054 114 V CA -0.340 61.586 62.300 -0.623 0.000 0.928 114 V CB 1.528 32.892 31.823 -0.765 0.000 1.007 114 V HN 0.716 nan 8.190 nan 0.000 0.437 115 S N 1.991 117.546 115.700 -0.242 0.000 2.387 115 S HA 0.202 4.672 4.470 0.000 0.000 0.221 115 S C 0.909 175.446 174.600 -0.106 0.000 1.041 115 S CA 0.781 58.894 58.200 -0.145 0.000 0.959 115 S CB -0.107 63.050 63.200 -0.073 0.000 0.843 115 S HN 1.470 nan 8.310 nan 0.000 0.488 116 S N -0.392 115.272 115.700 -0.059 0.000 2.549 116 S HA 0.737 5.207 4.470 0.000 0.000 0.280 116 S C -1.279 173.391 174.600 0.117 0.000 1.109 116 S CA -0.686 57.526 58.200 0.019 0.000 0.905 116 S CB 1.705 64.925 63.200 0.032 0.000 1.081 116 S HN 0.245 nan 8.310 nan 0.000 0.477 117 F N 1.768 121.719 119.950 0.002 0.000 3.051 117 F HA 0.420 4.947 4.527 0.000 0.000 0.363 117 F C -1.047 174.883 175.800 0.216 0.000 1.257 117 F CA -0.302 57.760 58.000 0.103 0.000 1.126 117 F CB 1.268 40.313 39.000 0.074 0.000 1.476 117 F HN 0.919 nan 8.300 nan 0.000 0.576 118 E N 5.001 125.223 120.200 0.037 0.000 2.210 118 E HA 0.426 4.776 4.350 0.000 0.000 0.266 118 E C -1.281 175.405 176.600 0.143 0.000 0.883 118 E CA -1.154 55.331 56.400 0.143 0.000 0.761 118 E CB 1.952 31.730 29.700 0.130 0.000 1.156 118 E HN 0.607 nan 8.360 nan 0.000 0.412 119 R N 4.759 125.373 120.500 0.190 0.000 2.198 119 R HA 0.342 4.682 4.340 0.000 0.000 0.339 119 R C -1.310 175.000 176.300 0.016 0.000 1.020 119 R CA -0.543 55.562 56.100 0.008 0.000 0.864 119 R CB 0.273 30.654 30.300 0.135 0.000 1.105 119 R HN 0.619 nan 8.270 nan 0.000 0.463 120 F N 0.406 120.239 119.950 -0.196 0.000 2.561 120 F HA 0.442 4.969 4.527 0.000 0.000 0.321 120 F C -0.471 175.274 175.800 -0.092 0.000 1.065 120 F CA -1.347 56.609 58.000 -0.073 0.000 0.934 120 F CB 1.217 40.148 39.000 -0.116 0.000 1.215 120 F HN 0.399 nan 8.300 nan 0.000 0.471 121 E N 3.381 123.528 120.200 -0.089 0.000 2.104 121 E HA 0.116 4.466 4.350 0.000 0.000 0.278 121 E C 0.768 177.098 176.600 -0.450 0.000 1.127 121 E CA -0.174 55.833 56.400 -0.656 0.000 0.897 121 E CB 0.702 29.949 29.700 -0.754 0.000 1.043 121 E HN 0.892 nan 8.360 nan 0.000 0.410 122 I N 4.530 124.660 120.570 -0.734 0.000 2.333 122 I HA -0.059 4.111 4.170 0.000 0.000 0.246 122 I C -0.204 175.412 176.117 -0.834 0.000 1.106 122 I CA 0.858 61.651 61.300 -0.845 0.000 1.411 122 I CB 0.341 37.601 38.000 -1.233 0.000 1.082 122 I HN 0.386 nan 8.210 nan 0.000 0.420 123 F N 2.305 122.087 119.950 -0.280 0.000 2.552 123 F HA 0.436 4.963 4.527 0.000 0.000 0.369 123 F C -2.375 173.284 175.800 -0.235 0.000 1.112 123 F CA -2.428 55.439 58.000 -0.221 0.000 1.129 123 F CB 0.670 39.620 39.000 -0.084 0.000 1.360 123 F HN -0.139 nan 8.300 nan 0.000 0.473 124 P HA 0.007 nan 4.420 nan 0.000 0.262 124 P C 0.664 177.922 177.300 -0.070 0.000 1.182 124 P CA 0.143 63.166 63.100 -0.130 0.000 0.761 124 P CB 0.896 32.530 31.700 -0.111 0.000 0.795 125 K N 1.723 122.130 120.400 0.011 0.000 2.034 125 K HA -0.162 4.158 4.320 0.000 0.000 0.214 125 K C 1.347 177.987 176.600 0.067 0.000 1.051 125 K CA 2.343 58.708 56.287 0.129 0.000 0.931 125 K CB -0.587 31.988 32.500 0.124 0.000 0.715 125 K HN 0.592 nan 8.250 nan 0.000 0.446 126 T N -1.898 112.662 114.554 0.010 0.000 3.272 126 T HA 0.072 4.423 4.350 0.000 0.000 0.250 126 T C 1.056 175.730 174.700 -0.042 0.000 1.082 126 T CA 0.553 62.654 62.100 0.002 0.000 0.968 126 T CB 0.157 69.029 68.868 0.007 0.000 1.015 126 T HN 0.183 nan 8.240 nan 0.000 0.563 127 S N -1.264 114.370 115.700 -0.110 0.000 2.661 127 S HA 0.204 4.674 4.470 0.000 0.000 0.275 127 S C 1.486 175.931 174.600 -0.258 0.000 1.075 127 S CA -0.224 57.895 58.200 -0.136 0.000 1.251 127 S CB -0.000 63.138 63.200 -0.103 0.000 1.167 127 S HN 0.273 nan 8.310 nan 0.000 0.648 128 S N 0.623 116.028 115.700 -0.491 0.000 2.470 128 S HA 0.255 4.725 4.470 0.000 0.000 0.222 128 S C -0.410 173.538 174.600 -1.087 0.000 1.024 128 S CA -0.155 57.446 58.200 -0.998 0.000 0.931 128 S CB -0.235 62.044 63.200 -1.535 0.000 0.791 128 S HN 0.762 nan 8.310 nan 0.000 0.513 129 W N 1.871 123.142 121.300 -0.049 0.000 2.319 129 W HA 0.428 5.088 4.660 0.000 0.000 0.288 129 W C -2.669 173.851 176.519 0.002 0.000 0.959 129 W CA -1.679 55.649 57.345 -0.028 0.000 1.784 129 W CB 0.509 29.930 29.460 -0.065 0.000 1.848 129 W HN 0.044 nan 8.180 nan 0.000 0.408 130 P HA 0.028 nan 4.420 nan 0.000 0.245 130 P C 0.745 178.056 177.300 0.019 0.000 1.203 130 P CA 0.913 64.044 63.100 0.051 0.000 0.792 130 P CB 0.560 32.262 31.700 0.004 0.000 0.997 131 N N -1.165 117.551 118.700 0.026 0.000 2.187 131 N HA 0.071 4.811 4.740 0.000 0.000 0.212 131 N C -0.064 175.109 175.510 -0.562 0.000 1.152 131 N CA 0.162 53.076 53.050 -0.227 0.000 0.872 131 N CB 0.228 38.551 38.487 -0.275 0.000 1.025 131 N HN 0.311 nan 8.380 nan 0.000 0.514 132 H N -0.927 118.094 119.070 -0.082 0.000 2.980 132 H HA 0.180 4.737 4.556 0.000 0.000 0.367 132 H C -1.142 174.133 175.328 -0.089 0.000 1.206 132 H CA -0.680 55.265 56.048 -0.172 0.000 1.126 132 H CB 2.093 31.663 29.762 -0.321 0.000 1.838 132 H HN -0.082 nan 8.280 nan 0.000 0.552 133 D N 1.438 121.839 120.400 0.002 0.000 2.316 133 D HA 0.041 4.681 4.640 0.000 0.000 0.245 133 D C 0.349 176.626 176.300 -0.038 0.000 1.171 133 D CA -0.041 53.945 54.000 -0.024 0.000 0.856 133 D CB 0.867 41.628 40.800 -0.065 0.000 1.090 133 D HN 0.564 nan 8.370 nan 0.000 0.476 134 S N 2.587 118.289 115.700 0.003 0.000 2.561 134 S HA 0.215 4.685 4.470 0.000 0.000 0.245 134 S C 0.484 175.086 174.600 0.003 0.000 1.001 134 S CA -0.604 57.598 58.200 0.003 0.000 1.002 134 S CB 0.085 63.357 63.200 0.119 0.000 0.805 134 S HN 0.393 nan 8.310 nan 0.000 0.458 135 N N 1.342 120.021 118.700 -0.035 0.000 2.325 135 N HA 0.166 4.906 4.740 0.000 0.000 0.220 135 N C 0.780 176.244 175.510 -0.078 0.000 1.176 135 N CA 0.070 53.102 53.050 -0.030 0.000 0.861 135 N CB 0.224 38.702 38.487 -0.014 0.000 1.230 135 N HN 0.316 nan 8.380 nan 0.000 0.479 136 K N 1.089 121.407 120.400 -0.137 0.000 2.444 136 K HA 0.172 4.492 4.320 0.000 0.000 0.193 136 K C 0.769 177.173 176.600 -0.327 0.000 1.024 136 K CA -0.011 56.156 56.287 -0.200 0.000 1.077 136 K CB 0.295 32.666 32.500 -0.215 0.000 0.833 136 K HN 0.011 nan 8.250 nan 0.000 0.517 137 G N 2.501 111.107 108.800 -0.324 0.000 3.213 137 G HA2 0.267 4.227 3.960 0.000 0.000 0.263 137 G HA3 0.267 4.227 3.960 0.000 0.000 0.263 137 G C 0.175 174.886 174.900 -0.315 0.000 0.829 137 G CA -0.216 44.593 45.100 -0.485 0.000 1.983 137 G HN 0.068 nan 8.290 nan 0.000 0.616 138 V N -1.458 118.317 119.914 -0.231 0.000 3.155 138 V HA 1.004 5.124 4.120 0.000 0.000 0.313 138 V C -0.383 175.761 176.094 0.083 0.000 1.162 138 V CA -0.758 61.549 62.300 0.011 0.000 1.048 138 V CB 1.932 33.778 31.823 0.037 0.000 1.092 138 V HN 0.337 nan 8.190 nan 0.000 0.447 139 T N -0.567 114.118 114.554 0.219 0.000 2.885 139 T HA 0.647 4.997 4.350 0.000 0.000 0.322 139 T C 0.558 175.373 174.700 0.191 0.000 1.387 139 T CA 0.288 62.544 62.100 0.261 0.000 1.041 139 T CB 1.611 70.795 68.868 0.526 0.000 1.287 139 T HN 1.761 nan 8.240 nan 0.000 0.491 140 A N 1.654 124.560 122.820 0.144 0.000 2.168 140 A HA 0.419 4.739 4.320 0.000 0.000 0.215 140 A C 2.294 179.930 177.584 0.087 0.000 1.152 140 A CA 1.688 53.782 52.037 0.094 0.000 0.716 140 A CB -0.853 18.186 19.000 0.065 0.000 0.794 140 A HN 1.155 nan 8.150 nan 0.000 0.465 141 A N -1.328 121.565 122.820 0.121 0.000 1.968 141 A HA -0.003 4.317 4.320 0.000 0.000 0.217 141 A C 1.159 178.781 177.584 0.064 0.000 1.169 141 A CA 1.248 53.331 52.037 0.077 0.000 0.638 141 A CB -0.561 18.478 19.000 0.065 0.000 0.812 141 A HN 0.551 nan 8.150 nan 0.000 0.446 142 c N 1.252 119.902 118.600 0.084 0.000 2.376 142 c HA 0.445 5.015 4.570 0.000 0.000 0.341 142 c C -2.778 171.334 174.090 0.037 0.000 1.106 142 c CA -1.683 54.636 56.329 -0.016 0.000 1.631 142 c CB -0.379 42.026 42.510 -0.176 0.000 1.649 142 c HN 0.311 nan 8.230 nan 0.000 0.456 143 P HA 0.168 nan 4.420 nan 0.000 0.286 143 P C -0.466 176.917 177.300 0.138 0.000 1.269 143 P CA 0.373 63.524 63.100 0.084 0.000 0.787 143 P CB 0.307 32.041 31.700 0.057 0.000 0.920 144 H N 3.302 122.383 119.070 0.017 0.000 2.691 144 H HA 0.410 4.966 4.556 0.000 0.000 0.281 144 H C -0.112 175.225 175.328 0.016 0.000 1.121 144 H CA -0.717 55.340 56.048 0.015 0.000 1.254 144 H CB 0.358 30.133 29.762 0.022 0.000 1.390 144 H HN 0.668 nan 8.280 nan 0.000 0.491 145 A N 3.452 126.211 122.820 -0.102 0.000 2.303 145 A HA -0.206 4.114 4.320 0.000 0.000 0.286 145 A C 1.615 179.177 177.584 -0.038 0.000 1.429 145 A CA 1.266 53.238 52.037 -0.107 0.000 0.738 145 A CB -1.965 16.917 19.000 -0.197 0.000 1.149 145 A HN 1.468 nan 8.150 nan 0.000 0.364 146 G N -0.599 108.198 108.800 -0.005 0.000 2.779 146 G HA2 0.062 4.022 3.960 0.000 0.000 0.230 146 G HA3 0.062 4.022 3.960 0.000 0.000 0.230 146 G C 1.331 176.246 174.900 0.026 0.000 1.243 146 G CA 1.480 46.585 45.100 0.008 0.000 0.769 146 G HN 2.642 nan 8.290 nan 0.000 0.516 147 A N 0.951 123.790 122.820 0.032 0.000 2.483 147 A HA 0.530 4.850 4.320 0.000 0.000 0.238 147 A C 0.596 178.224 177.584 0.073 0.000 1.070 147 A CA 0.729 52.795 52.037 0.049 0.000 0.770 147 A CB 0.180 19.213 19.000 0.056 0.000 1.008 147 A HN 0.549 nan 8.150 nan 0.000 0.497 148 K N 1.778 122.218 120.400 0.067 0.000 2.349 148 K HA 0.308 4.628 4.320 0.000 0.000 0.289 148 K C 0.192 176.856 176.600 0.106 0.000 1.064 148 K CA 0.066 56.403 56.287 0.084 0.000 0.947 148 K CB 0.784 33.323 32.500 0.065 0.000 1.007 148 K HN 0.626 nan 8.250 nan 0.000 0.478 149 S N 2.616 118.395 115.700 0.133 0.000 2.894 149 S HA 0.726 5.196 4.470 0.000 0.000 0.298 149 S C -1.442 173.302 174.600 0.240 0.000 1.054 149 S CA -0.652 57.637 58.200 0.149 0.000 0.903 149 S CB 0.583 63.848 63.200 0.110 0.000 1.356 149 S HN 0.462 nan 8.310 nan 0.000 0.626 150 F N -0.620 119.308 119.950 -0.036 0.000 2.877 150 F HA 0.502 5.030 4.527 0.000 0.000 0.319 150 F C -1.840 173.883 175.800 -0.128 0.000 1.174 150 F CA -1.227 56.723 58.000 -0.083 0.000 0.903 150 F CB 0.333 39.386 39.000 0.088 0.000 1.357 150 F HN 0.626 nan 8.300 nan 0.000 0.472 151 Y N 3.234 123.054 120.300 -0.800 0.000 2.597 151 Y HA 0.157 4.707 4.550 0.000 0.000 0.336 151 Y C 1.455 177.279 175.900 -0.127 0.000 1.216 151 Y CA -0.078 57.733 58.100 -0.483 0.000 1.463 151 Y CB 0.328 38.396 38.460 -0.654 0.000 1.303 151 Y HN 0.313 nan 8.280 nan 0.000 0.576 152 K N 1.399 121.837 120.400 0.063 0.000 2.103 152 K HA -0.074 4.247 4.320 0.000 0.000 0.204 152 K C 0.764 177.449 176.600 0.140 0.000 1.052 152 K CA 0.943 57.273 56.287 0.073 0.000 0.945 152 K CB -0.121 32.362 32.500 -0.028 0.000 0.722 152 K HN 0.648 nan 8.250 nan 0.000 0.443 153 N N 0.495 119.259 118.700 0.106 0.000 2.461 153 N HA 0.069 4.809 4.740 0.000 0.000 0.188 153 N C 0.158 175.774 175.510 0.177 0.000 1.134 153 N CA 0.320 53.456 53.050 0.143 0.000 0.878 153 N CB 0.325 38.864 38.487 0.086 0.000 0.972 153 N HN 0.121 nan 8.380 nan 0.000 0.456 154 L N 0.187 121.540 121.223 0.217 0.000 2.371 154 L HA 0.573 4.913 4.340 0.000 0.000 0.262 154 L C -0.656 176.472 176.870 0.431 0.000 1.006 154 L CA -0.773 54.234 54.840 0.279 0.000 0.818 154 L CB 2.545 44.757 42.059 0.254 0.000 1.354 154 L HN -0.235 nan 8.230 nan 0.000 0.415 155 I N 0.751 121.508 120.570 0.312 0.000 2.418 155 I HA 0.193 4.363 4.170 0.000 0.000 0.287 155 I C -1.178 175.002 176.117 0.105 0.000 1.008 155 I CA -0.283 61.146 61.300 0.216 0.000 1.104 155 I CB 2.016 40.059 38.000 0.072 0.000 1.264 155 I HN 0.553 nan 8.210 nan 0.000 0.438 156 W N 8.781 129.902 121.300 -0.297 0.000 2.365 156 W HA 0.361 5.021 4.660 0.000 0.000 0.371 156 W C -0.756 175.582 176.519 -0.302 0.000 1.006 156 W CA -1.092 55.988 57.345 -0.441 0.000 1.528 156 W CB 0.061 28.961 29.460 -0.933 0.000 1.497 156 W HN 0.338 nan 8.180 nan 0.000 0.367 157 L N 7.071 128.332 121.223 0.064 0.000 2.455 157 L HA 0.161 4.501 4.340 0.000 0.000 0.272 157 L C 0.724 177.661 176.870 0.112 0.000 1.174 157 L CA -0.280 54.515 54.840 -0.074 0.000 0.869 157 L CB 0.145 42.011 42.059 -0.321 0.000 1.130 157 L HN 0.176 nan 8.230 nan 0.000 0.474 158 V N 0.896 120.798 119.914 -0.021 0.000 3.113 158 V HA 0.517 4.637 4.120 0.000 0.000 0.316 158 V C -0.338 175.821 176.094 0.109 0.000 1.125 158 V CA -1.350 60.955 62.300 0.008 0.000 1.026 158 V CB 1.750 33.384 31.823 -0.315 0.000 1.080 158 V HN 0.786 nan 8.190 nan 0.000 0.444 159 K N 0.978 121.478 120.400 0.167 0.000 2.448 159 K HA 0.212 4.532 4.320 0.000 0.000 0.278 159 K C -0.215 176.378 176.600 -0.012 0.000 1.009 159 K CA -0.206 56.173 56.287 0.153 0.000 0.995 159 K CB 0.671 33.270 32.500 0.165 0.000 0.917 159 K HN 0.794 nan 8.250 nan 0.000 0.481 160 K N 2.861 123.222 120.400 -0.064 0.000 2.231 160 K HA 0.111 4.432 4.320 0.000 0.000 0.275 160 K C -0.069 176.494 176.600 -0.061 0.000 1.105 160 K CA 0.135 56.375 56.287 -0.078 0.000 0.931 160 K CB -0.246 32.185 32.500 -0.114 0.000 1.296 160 K HN 0.921 nan 8.250 nan 0.000 0.446 161 G N 4.600 113.370 108.800 -0.050 0.000 2.372 161 G HA2 -0.322 3.638 3.960 0.000 0.000 0.297 161 G HA3 -0.322 3.638 3.960 0.000 0.000 0.297 161 G C 0.019 174.902 174.900 -0.029 0.000 1.005 161 G CA 0.810 45.885 45.100 -0.040 0.000 1.173 161 G HN 1.153 nan 8.290 nan 0.000 0.511 162 N N -2.309 116.380 118.700 -0.018 0.000 2.869 162 N HA -0.192 4.548 4.740 0.000 0.000 0.249 162 N C -0.078 175.439 175.510 0.012 0.000 1.104 162 N CA 0.946 53.995 53.050 -0.002 0.000 0.760 162 N CB -1.025 37.459 38.487 -0.007 0.000 1.108 162 N HN 0.884 nan 8.380 nan 0.000 0.555 163 S N 0.227 115.934 115.700 0.012 0.000 2.668 163 S HA 0.424 4.894 4.470 0.000 0.000 0.277 163 S C -1.592 173.024 174.600 0.027 0.000 1.170 163 S CA -0.433 57.772 58.200 0.009 0.000 0.994 163 S CB 0.944 64.115 63.200 -0.049 0.000 1.051 163 S HN 0.324 nan 8.310 nan 0.000 0.484 164 Y N 5.892 126.184 120.300 -0.014 0.000 2.705 164 Y HA 0.435 4.985 4.550 0.000 0.000 0.355 164 Y C -2.631 173.302 175.900 0.056 0.000 1.039 164 Y CA -1.896 56.230 58.100 0.043 0.000 1.233 164 Y CB 1.124 39.677 38.460 0.155 0.000 1.103 164 Y HN 0.469 nan 8.280 nan 0.000 0.624 165 P HA 0.069 nan 4.420 nan 0.000 0.274 165 P C -1.024 176.432 177.300 0.260 0.000 1.231 165 P CA -0.556 62.608 63.100 0.106 0.000 0.790 165 P CB 0.750 32.425 31.700 -0.041 0.000 0.951 166 K N 3.644 124.164 120.400 0.200 0.000 2.437 166 K HA 0.015 4.335 4.320 0.000 0.000 0.277 166 K C -0.090 176.623 176.600 0.189 0.000 1.073 166 K CA -0.008 56.384 56.287 0.175 0.000 1.105 166 K CB -0.439 32.134 32.500 0.122 0.000 0.881 166 K HN 0.516 nan 8.250 nan 0.000 0.475 167 L N 1.666 122.995 121.223 0.177 0.000 2.360 167 L HA 0.493 4.833 4.340 0.000 0.000 0.271 167 L C -0.612 176.334 176.870 0.126 0.000 1.057 167 L CA -0.453 54.477 54.840 0.150 0.000 0.803 167 L CB 1.852 43.874 42.059 -0.060 0.000 1.207 167 L HN 0.638 nan 8.230 nan 0.000 0.445 168 S N 2.611 118.396 115.700 0.142 0.000 2.413 168 S HA 0.352 4.822 4.470 0.000 0.000 0.170 168 S C -0.841 173.832 174.600 0.122 0.000 1.294 168 S CA -0.707 57.577 58.200 0.139 0.000 1.201 168 S CB 0.158 63.428 63.200 0.117 0.000 1.328 168 S HN 0.664 nan 8.310 nan 0.000 0.418 169 K N 1.910 122.393 120.400 0.138 0.000 2.118 169 K HA 0.710 5.030 4.320 0.000 0.000 0.254 169 K C -0.585 176.159 176.600 0.239 0.000 0.961 169 K CA -0.422 55.893 56.287 0.047 0.000 0.876 169 K CB 1.746 34.057 32.500 -0.315 0.000 1.077 169 K HN 0.646 nan 8.250 nan 0.000 0.440 170 S N 1.270 117.154 115.700 0.306 0.000 2.603 170 S HA 0.323 4.793 4.470 0.000 0.000 0.274 170 S C -1.312 173.567 174.600 0.464 0.000 1.168 170 S CA -0.980 57.468 58.200 0.413 0.000 0.963 170 S CB 0.697 64.033 63.200 0.226 0.000 1.078 170 S HN 0.547 nan 8.310 nan 0.000 0.477 171 Y N 3.503 124.047 120.300 0.406 0.000 2.387 171 Y HA 0.776 5.326 4.550 0.000 0.000 0.336 171 Y C -0.814 175.159 175.900 0.121 0.000 1.067 171 Y CA -1.208 57.009 58.100 0.194 0.000 1.114 171 Y CB 1.156 39.597 38.460 -0.032 0.000 1.208 171 Y HN 0.896 nan 8.280 nan 0.000 0.458 172 I N 5.845 125.926 120.570 -0.814 0.000 2.404 172 I HA 0.308 4.478 4.170 0.000 0.000 0.293 172 I C -0.770 174.727 176.117 -1.034 0.000 0.992 172 I CA -0.704 60.199 61.300 -0.661 0.000 1.149 172 I CB 0.870 38.688 38.000 -0.303 0.000 1.315 172 I HN 0.768 nan 8.210 nan 0.000 0.446 173 N N 6.634 125.033 118.700 -0.502 0.000 2.400 173 N HA -0.037 4.703 4.740 0.000 0.000 0.278 173 N C 0.215 175.635 175.510 -0.151 0.000 1.247 173 N CA 0.137 53.073 53.050 -0.189 0.000 0.970 173 N CB 0.219 38.744 38.487 0.062 0.000 1.312 173 N HN 0.635 nan 8.380 nan 0.000 0.488 174 D N 1.386 121.685 120.400 -0.169 0.000 2.325 174 D HA 0.001 4.641 4.640 0.000 0.000 0.225 174 D C -0.184 176.063 176.300 -0.088 0.000 1.096 174 D CA -0.095 53.834 54.000 -0.119 0.000 0.844 174 D CB 0.462 41.187 40.800 -0.125 0.000 0.925 174 D HN 0.181 nan 8.370 nan 0.000 0.513 175 K N 0.312 120.672 120.400 -0.068 0.000 2.127 175 K HA 0.379 4.699 4.320 0.000 0.000 0.240 175 K C 1.149 177.732 176.600 -0.029 0.000 1.024 175 K CA -0.539 55.706 56.287 -0.070 0.000 0.918 175 K CB 1.088 33.543 32.500 -0.075 0.000 1.108 175 K HN 0.058 nan 8.250 nan 0.000 0.485 176 G N 0.515 109.302 108.800 -0.022 0.000 3.434 176 G HA2 0.042 4.002 3.960 0.000 0.000 0.258 176 G HA3 0.042 4.002 3.960 0.000 0.000 0.258 176 G C -0.048 174.860 174.900 0.013 0.000 1.128 176 G CA -0.101 44.996 45.100 -0.004 0.000 0.792 176 G HN 0.486 nan 8.290 nan 0.000 0.539 177 K N -0.190 120.225 120.400 0.025 0.000 2.512 177 K HA 0.494 4.814 4.320 0.000 0.000 0.263 177 K C -0.938 175.710 176.600 0.079 0.000 0.966 177 K CA -0.930 55.385 56.287 0.047 0.000 0.851 177 K CB 1.806 34.331 32.500 0.041 0.000 1.395 177 K HN -0.000 nan 8.250 nan 0.000 0.440 178 E N 0.669 120.927 120.200 0.097 0.000 2.436 178 E HA 0.080 4.431 4.350 0.000 0.000 0.262 178 E C -0.678 176.024 176.600 0.169 0.000 1.063 178 E CA -0.180 56.301 56.400 0.136 0.000 0.944 178 E CB 0.844 30.629 29.700 0.142 0.000 0.950 178 E HN 0.218 nan 8.360 nan 0.000 0.444 179 V N 3.407 123.454 119.914 0.221 0.000 2.444 179 V HA 0.126 4.246 4.120 0.000 0.000 0.294 179 V C -0.628 175.628 176.094 0.269 0.000 1.022 179 V CA -0.775 61.688 62.300 0.271 0.000 0.850 179 V CB 1.434 33.479 31.823 0.370 0.000 0.992 179 V HN 0.444 nan 8.190 nan 0.000 0.426 180 L N 7.648 129.025 121.223 0.256 0.000 2.325 180 L HA 0.462 4.802 4.340 0.000 0.000 0.284 180 L C -0.307 176.753 176.870 0.317 0.000 1.089 180 L CA 0.627 55.639 54.840 0.286 0.000 0.836 180 L CB 0.891 43.059 42.059 0.182 0.000 1.184 180 L HN 0.454 nan 8.230 nan 0.000 0.444 181 V N 6.791 126.927 119.914 0.370 0.000 2.398 181 V HA 0.452 4.572 4.120 0.000 0.000 0.286 181 V C -0.003 176.402 176.094 0.518 0.000 1.026 181 V CA -0.553 61.975 62.300 0.381 0.000 0.868 181 V CB 1.416 33.483 31.823 0.407 0.000 0.982 181 V HN 0.572 nan 8.190 nan 0.000 0.443 182 L N 5.127 126.598 121.223 0.413 0.000 2.334 182 L HA 0.815 5.156 4.340 0.000 0.000 0.276 182 L C -0.532 176.586 176.870 0.413 0.000 1.014 182 L CA -0.056 54.972 54.840 0.314 0.000 0.815 182 L CB 1.755 43.897 42.059 0.139 0.000 1.268 182 L HN 0.882 nan 8.230 nan 0.000 0.428 183 W N 1.124 122.511 121.300 0.145 0.000 3.042 183 W HA 0.884 5.545 4.660 0.000 0.000 0.342 183 W C -0.815 175.732 176.519 0.046 0.000 1.240 183 W CA -1.231 56.172 57.345 0.097 0.000 1.166 183 W CB 1.202 30.770 29.460 0.180 0.000 1.469 183 W HN 0.628 nan 8.180 nan 0.000 0.579 184 G N 1.502 110.379 108.800 0.128 0.000 2.571 184 G HA2 0.690 4.650 3.960 0.000 0.000 0.304 184 G HA3 0.690 4.650 3.960 0.000 0.000 0.304 184 G C -2.013 172.800 174.900 -0.145 0.000 1.314 184 G CA -1.049 43.951 45.100 -0.167 0.000 0.975 184 G HN 0.463 nan 8.290 nan 0.000 0.485 185 I N 2.166 122.576 120.570 -0.266 0.000 2.354 185 I HA 0.245 4.415 4.170 0.000 0.000 0.286 185 I C -0.066 175.759 176.117 -0.487 0.000 1.007 185 I CA -0.816 60.279 61.300 -0.342 0.000 1.167 185 I CB 1.178 38.981 38.000 -0.329 0.000 1.320 185 I HN 0.562 nan 8.210 nan 0.000 0.458 186 H N 6.983 125.715 119.070 -0.562 0.000 2.580 186 H HA 0.276 4.832 4.556 0.000 0.000 0.322 186 H C -0.895 174.168 175.328 -0.442 0.000 1.082 186 H CA -0.250 55.504 56.048 -0.491 0.000 1.383 186 H CB 0.772 30.289 29.762 -0.409 0.000 1.450 186 H HN 0.484 nan 8.280 nan 0.000 0.505 187 H N 6.616 125.333 119.070 -0.588 0.000 2.691 187 H HA 0.215 4.771 4.556 0.000 0.000 0.281 187 H C -2.377 172.658 175.328 -0.488 0.000 1.121 187 H CA -1.844 53.971 56.048 -0.389 0.000 1.254 187 H CB 1.176 30.843 29.762 -0.158 0.000 1.390 187 H HN 0.527 nan 8.280 nan 0.000 0.491 188 P HA -0.077 nan 4.420 nan 0.000 0.269 188 P C 1.071 178.418 177.300 0.079 0.000 1.217 188 P CA 0.164 63.265 63.100 0.002 0.000 0.783 188 P CB 0.966 32.786 31.700 0.200 0.000 0.898 189 S N -0.805 114.975 115.700 0.133 0.000 2.406 189 S HA 0.020 4.490 4.470 0.000 0.000 0.224 189 S C 0.875 175.524 174.600 0.082 0.000 1.030 189 S CA 0.989 59.250 58.200 0.102 0.000 0.958 189 S CB -0.569 62.697 63.200 0.110 0.000 0.811 189 S HN 0.626 nan 8.310 nan 0.000 0.489 190 T N 0.455 115.062 114.554 0.089 0.000 2.916 190 T HA 0.494 4.844 4.350 0.000 0.000 0.292 190 T C 0.986 175.729 174.700 0.073 0.000 1.055 190 T CA -0.040 62.102 62.100 0.069 0.000 1.009 190 T CB 1.808 70.710 68.868 0.058 0.000 1.118 190 T HN 0.222 nan 8.240 nan 0.000 0.497 191 S N 2.079 117.814 115.700 0.059 0.000 2.442 191 S HA 0.004 4.474 4.470 0.000 0.000 0.236 191 S C 2.260 176.891 174.600 0.052 0.000 1.007 191 S CA 0.891 59.127 58.200 0.059 0.000 0.965 191 S CB -0.739 62.489 63.200 0.047 0.000 0.773 191 S HN 0.943 nan 8.310 nan 0.000 0.504 192 A N 1.961 124.807 122.820 0.044 0.000 1.929 192 A HA -0.008 4.312 4.320 0.000 0.000 0.216 192 A C 1.891 179.491 177.584 0.028 0.000 1.176 192 A CA 1.458 53.513 52.037 0.031 0.000 0.628 192 A CB -0.847 18.168 19.000 0.025 0.000 0.816 192 A HN 0.466 nan 8.150 nan 0.000 0.444 193 D N -1.098 119.331 120.400 0.048 0.000 2.178 193 D HA -0.114 4.526 4.640 0.000 0.000 0.202 193 D C 2.083 178.411 176.300 0.047 0.000 0.974 193 D CA 1.430 55.462 54.000 0.052 0.000 0.841 193 D CB -0.098 40.770 40.800 0.113 0.000 0.953 193 D HN 0.541 nan 8.370 nan 0.000 0.478 194 Q N 0.926 120.781 119.800 0.092 0.000 1.993 194 Q HA -0.210 4.130 4.340 0.000 0.000 0.202 194 Q C 2.007 178.056 176.000 0.081 0.000 0.984 194 Q CA 2.003 57.895 55.803 0.148 0.000 0.837 194 Q CB -0.374 28.453 28.738 0.149 0.000 0.902 194 Q HN 0.470 nan 8.270 nan 0.000 0.423 195 Q N -0.855 118.973 119.800 0.047 0.000 2.291 195 Q HA -0.064 4.276 4.340 0.000 0.000 0.205 195 Q C 2.107 178.089 176.000 -0.030 0.000 0.970 195 Q CA 1.459 57.276 55.803 0.024 0.000 0.876 195 Q CB -0.382 28.372 28.738 0.027 0.000 0.935 195 Q HN 0.309 nan 8.270 nan 0.000 0.455 196 S N 0.399 116.063 115.700 -0.059 0.000 2.402 196 S HA -0.024 4.446 4.470 0.000 0.000 0.229 196 S C 1.753 176.232 174.600 -0.203 0.000 1.021 196 S CA 0.642 58.781 58.200 -0.101 0.000 0.974 196 S CB -0.025 63.125 63.200 -0.083 0.000 0.800 196 S HN 0.453 nan 8.310 nan 0.000 0.484 197 L N -0.899 120.113 121.223 -0.352 0.000 2.200 197 L HA 0.233 4.573 4.340 0.000 0.000 0.200 197 L C -0.326 176.105 176.870 -0.733 0.000 1.072 197 L CA 0.341 54.739 54.840 -0.736 0.000 0.787 197 L CB 0.085 41.408 42.059 -1.226 0.000 0.957 197 L HN 0.353 nan 8.230 nan 0.000 0.459 198 Y N -1.509 118.787 120.300 -0.007 0.000 2.445 198 Y HA 0.268 4.818 4.550 0.000 0.000 0.332 198 Y C 0.864 176.738 175.900 -0.044 0.000 1.037 198 Y CA -0.963 57.098 58.100 -0.065 0.000 1.296 198 Y CB 0.424 38.648 38.460 -0.393 0.000 1.099 198 Y HN -0.096 nan 8.280 nan 0.000 0.496 199 Q N 1.010 120.879 119.800 0.115 0.000 2.250 199 Q HA -0.215 4.125 4.340 0.000 0.000 0.215 199 Q C -0.146 175.895 176.000 0.069 0.000 1.002 199 Q CA 1.546 57.393 55.803 0.073 0.000 0.910 199 Q CB -0.035 28.748 28.738 0.075 0.000 0.939 199 Q HN 0.681 nan 8.270 nan 0.000 0.416 200 N N -0.826 117.917 118.700 0.072 0.000 2.518 200 N HA 0.121 4.861 4.740 0.000 0.000 0.266 200 N C 0.421 175.963 175.510 0.053 0.000 1.196 200 N CA 0.655 53.736 53.050 0.051 0.000 0.947 200 N CB 0.917 39.422 38.487 0.030 0.000 1.098 200 N HN 0.086 nan 8.380 nan 0.000 0.450 201 A N 0.838 123.688 122.820 0.049 0.000 1.911 201 A HA -0.011 4.309 4.320 0.000 0.000 0.212 201 A C 0.408 178.022 177.584 0.050 0.000 1.189 201 A CA 0.780 52.849 52.037 0.052 0.000 0.639 201 A CB -0.034 18.994 19.000 0.045 0.000 0.839 201 A HN 0.615 nan 8.150 nan 0.000 0.449 202 D N 0.716 121.146 120.400 0.049 0.000 2.473 202 D HA 0.432 5.072 4.640 0.000 0.000 0.226 202 D C 0.053 176.396 176.300 0.072 0.000 1.089 202 D CA 0.238 54.273 54.000 0.058 0.000 0.883 202 D CB 0.590 41.424 40.800 0.057 0.000 1.029 202 D HN 0.390 nan 8.370 nan 0.000 0.517 203 T N 0.062 114.647 114.554 0.052 0.000 2.927 203 T HA 0.765 5.115 4.350 0.000 0.000 0.286 203 T C -0.550 174.226 174.700 0.126 0.000 1.040 203 T CA -0.822 61.292 62.100 0.023 0.000 1.010 203 T CB 1.383 70.159 68.868 -0.152 0.000 1.177 203 T HN 0.314 nan 8.240 nan 0.000 0.546 204 Y N -1.328 118.952 120.300 -0.033 0.000 2.592 204 Y HA 0.744 5.294 4.550 0.000 0.000 0.334 204 Y C -1.596 174.326 175.900 0.037 0.000 1.136 204 Y CA -1.576 56.535 58.100 0.018 0.000 1.042 204 Y CB 1.121 39.601 38.460 0.033 0.000 1.325 204 Y HN 0.791 nan 8.280 nan 0.000 0.457 205 V N 3.388 123.397 119.914 0.159 0.000 2.789 205 V HA 0.803 4.923 4.120 0.000 0.000 0.311 205 V C -2.244 174.115 176.094 0.441 0.000 1.073 205 V CA -1.009 61.368 62.300 0.128 0.000 0.921 205 V CB 1.874 33.708 31.823 0.018 0.000 1.009 205 V HN 0.995 nan 8.190 nan 0.000 0.426 206 F N 5.654 125.708 119.950 0.175 0.000 2.539 206 F HA 0.829 5.356 4.527 0.000 0.000 0.318 206 F C -1.282 174.481 175.800 -0.062 0.000 1.135 206 F CA -0.518 57.555 58.000 0.121 0.000 0.915 206 F CB 2.110 41.192 39.000 0.136 0.000 1.176 206 F HN 0.502 nan 8.300 nan 0.000 0.440 207 V N 5.343 124.740 119.914 -0.861 0.000 2.444 207 V HA 0.858 4.978 4.120 0.000 0.000 0.294 207 V C -0.042 175.437 176.094 -1.026 0.000 1.022 207 V CA -0.458 61.212 62.300 -1.049 0.000 0.850 207 V CB 1.247 32.381 31.823 -1.148 0.000 0.992 207 V HN 1.031 nan 8.190 nan 0.000 0.426 208 G N 2.572 110.859 108.800 -0.854 0.000 2.682 208 G HA2 0.750 4.710 3.960 0.000 0.000 0.300 208 G HA3 0.750 4.710 3.960 0.000 0.000 0.300 208 G C -0.611 174.192 174.900 -0.162 0.000 1.391 208 G CA 0.080 44.931 45.100 -0.414 0.000 0.990 208 G HN 0.903 nan 8.290 nan 0.000 0.501 209 S N -0.424 115.269 115.700 -0.012 0.000 2.971 209 S HA 0.598 5.068 4.470 0.000 0.000 0.320 209 S C 1.267 175.901 174.600 0.057 0.000 1.111 209 S CA 0.210 58.429 58.200 0.030 0.000 0.870 209 S CB 1.107 64.344 63.200 0.061 0.000 1.331 209 S HN 0.434 nan 8.310 nan 0.000 0.635 210 S N 0.925 116.662 115.700 0.061 0.000 2.447 210 S HA -0.026 4.444 4.470 0.000 0.000 0.233 210 S C 1.865 176.500 174.600 0.057 0.000 1.006 210 S CA 1.354 59.587 58.200 0.054 0.000 0.957 210 S CB -0.497 62.732 63.200 0.049 0.000 0.773 210 S HN 0.728 nan 8.310 nan 0.000 0.507 211 R N -1.061 119.487 120.500 0.079 0.000 2.350 211 R HA 0.233 4.573 4.340 0.000 0.000 0.199 211 R C 0.358 176.706 176.300 0.079 0.000 0.876 211 R CA -0.194 55.952 56.100 0.076 0.000 1.062 211 R CB -0.199 30.157 30.300 0.093 0.000 1.263 211 R HN 0.357 nan 8.270 nan 0.000 0.641 212 Y N 1.776 122.065 120.300 -0.018 0.000 2.301 212 Y HA 0.428 4.978 4.550 0.000 0.000 0.325 212 Y C -0.659 175.175 175.900 -0.111 0.000 1.203 212 Y CA 0.230 58.300 58.100 -0.049 0.000 1.255 212 Y CB 1.545 39.985 38.460 -0.033 0.000 1.232 212 Y HN 0.124 nan 8.280 nan 0.000 0.501 213 S N 5.409 120.814 115.700 -0.493 0.000 2.584 213 S HA 0.427 4.897 4.470 0.000 0.000 0.282 213 S C -1.812 172.510 174.600 -0.462 0.000 1.138 213 S CA -0.844 57.158 58.200 -0.331 0.000 0.987 213 S CB 0.398 63.562 63.200 -0.061 0.000 1.137 213 S HN 0.744 nan 8.310 nan 0.000 0.457 214 K N 2.830 122.951 120.400 -0.465 0.000 2.557 214 K HA 0.429 4.749 4.320 0.000 0.000 0.261 214 K C -1.823 174.509 176.600 -0.446 0.000 0.932 214 K CA -0.686 55.318 56.287 -0.472 0.000 0.829 214 K CB 1.589 33.686 32.500 -0.672 0.000 1.358 214 K HN 0.487 nan 8.250 nan 0.000 0.430 215 K N 3.919 124.141 120.400 -0.297 0.000 2.206 215 K HA 0.414 4.734 4.320 0.000 0.000 0.264 215 K C -1.419 174.981 176.600 -0.332 0.000 0.967 215 K CA -0.566 55.672 56.287 -0.082 0.000 0.844 215 K CB 0.603 33.145 32.500 0.069 0.000 1.099 215 K HN 0.355 nan 8.250 nan 0.000 0.441 216 F N 2.934 122.950 119.950 0.111 0.000 2.436 216 F HA 0.404 4.931 4.527 0.000 0.000 0.340 216 F C 0.426 176.289 175.800 0.105 0.000 1.113 216 F CA -0.867 57.177 58.000 0.074 0.000 1.022 216 F CB 1.420 40.423 39.000 0.005 0.000 1.128 216 F HN 0.113 nan 8.300 nan 0.000 0.466 217 K N 3.820 124.382 120.400 0.270 0.000 2.339 217 K HA 0.399 4.719 4.320 0.000 0.000 0.264 217 K C -2.690 174.051 176.600 0.235 0.000 0.986 217 K CA -2.212 54.196 56.287 0.201 0.000 0.866 217 K CB 1.728 34.308 32.500 0.133 0.000 1.103 217 K HN 0.218 nan 8.250 nan 0.000 0.441 218 P HA 0.011 nan 4.420 nan 0.000 0.263 218 P C -0.829 176.636 177.300 0.274 0.000 1.195 218 P CA 0.219 63.435 63.100 0.194 0.000 0.762 218 P CB 0.394 32.102 31.700 0.014 0.000 0.799 219 E N 3.469 123.934 120.200 0.442 0.000 2.014 219 E HA 0.250 4.600 4.350 0.000 0.000 0.275 219 E C -0.145 176.519 176.600 0.107 0.000 0.997 219 E CA -0.351 56.124 56.400 0.126 0.000 0.804 219 E CB 0.385 30.035 29.700 -0.084 0.000 1.090 219 E HN 0.426 nan 8.360 nan 0.000 0.401 220 I N 3.140 123.763 120.570 0.089 0.000 2.312 220 I HA 0.449 4.619 4.170 0.000 0.000 0.291 220 I C 0.222 176.369 176.117 0.050 0.000 1.031 220 I CA -0.037 61.307 61.300 0.074 0.000 1.293 220 I CB 0.780 38.825 38.000 0.076 0.000 1.403 220 I HN 0.520 nan 8.210 nan 0.000 0.484 221 A N 6.766 129.613 122.820 0.045 0.000 2.540 221 A HA 0.647 4.967 4.320 0.000 0.000 0.291 221 A C -1.306 176.301 177.584 0.038 0.000 1.083 221 A CA -0.621 51.436 52.037 0.034 0.000 0.650 221 A CB 1.196 20.207 19.000 0.019 0.000 1.292 221 A HN 0.382 nan 8.150 nan 0.000 0.435 222 I N 1.508 122.097 120.570 0.033 0.000 2.291 222 I HA 0.351 4.521 4.170 0.000 0.000 0.292 222 I C 0.229 176.362 176.117 0.026 0.000 1.064 222 I CA 0.012 61.333 61.300 0.034 0.000 1.269 222 I CB 0.188 38.207 38.000 0.031 0.000 1.418 222 I HN 0.590 nan 8.210 nan 0.000 0.485 223 R N 6.561 127.078 120.500 0.028 0.000 2.486 223 R HA 0.489 4.829 4.340 0.000 0.000 0.286 223 R C -2.314 173.996 176.300 0.017 0.000 0.999 223 R CA -1.557 54.554 56.100 0.019 0.000 0.993 223 R CB 0.143 30.454 30.300 0.019 0.000 1.084 223 R HN 0.304 nan 8.270 nan 0.000 0.487 224 P HA -0.137 nan 4.420 nan 0.000 0.261 224 P C -0.831 176.472 177.300 0.006 0.000 1.165 224 P CA 0.461 63.566 63.100 0.009 0.000 0.759 224 P CB 0.391 32.095 31.700 0.008 0.000 0.772 225 K N 1.918 122.321 120.400 0.004 0.000 2.416 225 K HA 0.205 4.525 4.320 0.000 0.000 0.283 225 K C -0.523 176.070 176.600 -0.013 0.000 1.037 225 K CA 0.032 56.316 56.287 -0.005 0.000 0.995 225 K CB 0.279 32.779 32.500 -0.002 0.000 0.938 225 K HN 0.166 nan 8.250 nan 0.000 0.475 226 V N 5.717 125.614 119.914 -0.029 0.000 2.327 226 V HA 0.261 4.381 4.120 0.000 0.000 0.272 226 V C -0.212 175.848 176.094 -0.056 0.000 1.019 226 V CA -0.658 61.624 62.300 -0.030 0.000 0.814 226 V CB 0.539 32.349 31.823 -0.022 0.000 1.040 226 V HN 0.907 nan 8.190 nan 0.000 0.440 227 R N 2.975 123.445 120.500 -0.049 0.000 3.364 227 R HA -0.146 4.194 4.340 0.000 0.000 0.283 227 R C 0.384 176.648 176.300 -0.059 0.000 1.128 227 R CA 0.567 56.636 56.100 -0.051 0.000 0.762 227 R CB -1.545 28.716 30.300 -0.065 0.000 1.336 227 R HN 0.837 nan 8.270 nan 0.000 0.429 228 D N -1.460 118.918 120.400 -0.037 0.000 2.792 228 D HA -0.159 4.481 4.640 0.000 0.000 0.192 228 D C -0.498 175.791 176.300 -0.019 0.000 1.007 228 D CA 1.761 55.751 54.000 -0.016 0.000 1.020 228 D CB -0.199 40.602 40.800 0.002 0.000 1.089 228 D HN 0.382 nan 8.370 nan 0.000 0.438 229 Q N 0.573 120.325 119.800 -0.080 0.000 2.303 229 Q HA 0.290 4.630 4.340 0.000 0.000 0.257 229 Q C 1.053 177.042 176.000 -0.019 0.000 0.941 229 Q CA 0.035 55.792 55.803 -0.077 0.000 0.931 229 Q CB 1.044 29.545 28.738 -0.394 0.000 1.215 229 Q HN 0.381 nan 8.270 nan 0.000 0.437 230 E N 1.003 121.238 120.200 0.058 0.000 2.447 230 E HA 0.144 4.494 4.350 0.000 0.000 0.195 230 E C 0.730 177.390 176.600 0.100 0.000 1.028 230 E CA 0.124 56.562 56.400 0.063 0.000 0.876 230 E CB 0.434 30.172 29.700 0.063 0.000 0.885 230 E HN 0.561 nan 8.360 nan 0.000 0.500 231 G N 0.746 109.655 108.800 0.182 0.000 2.502 231 G HA2 0.426 4.386 3.960 0.000 0.000 0.305 231 G HA3 0.426 4.386 3.960 0.000 0.000 0.305 231 G C -0.155 174.931 174.900 0.310 0.000 1.190 231 G CA -0.608 44.629 45.100 0.229 0.000 0.933 231 G HN -0.135 nan 8.290 nan 0.000 0.503 232 R N -0.711 119.933 120.500 0.239 0.000 2.923 232 R HA 0.647 4.987 4.340 0.000 0.000 0.252 232 R C -0.884 175.555 176.300 0.232 0.000 1.130 232 R CA -1.015 55.272 56.100 0.312 0.000 1.043 232 R CB 1.865 32.258 30.300 0.155 0.000 1.205 232 R HN 0.556 nan 8.270 nan 0.000 0.495 233 M N 1.909 121.579 119.600 0.117 0.000 2.164 233 M HA 0.312 4.792 4.480 0.000 0.000 0.260 233 M C -1.708 174.237 176.300 -0.591 0.000 0.974 233 M CA -0.559 54.564 55.300 -0.296 0.000 1.020 233 M CB 1.287 33.542 32.600 -0.575 0.000 1.903 233 M HN 0.325 nan 8.290 nan 0.000 0.469 234 N N 3.505 121.962 118.700 -0.404 0.000 2.514 234 N HA 0.335 5.075 4.740 0.000 0.000 0.277 234 N C -1.805 173.213 175.510 -0.821 0.000 1.126 234 N CA 0.295 53.059 53.050 -0.476 0.000 0.978 234 N CB 0.524 38.961 38.487 -0.084 0.000 1.106 234 N HN 0.456 nan 8.380 nan 0.000 0.461 235 Y N 1.539 121.441 120.300 -0.662 0.000 2.341 235 Y HA 0.406 4.956 4.550 0.000 0.000 0.337 235 Y C -0.414 174.805 175.900 -1.136 0.000 1.014 235 Y CA -0.672 56.927 58.100 -0.834 0.000 1.111 235 Y CB 0.826 38.676 38.460 -1.017 0.000 1.194 235 Y HN 0.406 nan 8.280 nan 0.000 0.462 236 Y N 2.277 121.976 120.300 -1.001 0.000 2.562 236 Y HA 0.540 5.090 4.550 0.000 0.000 0.343 236 Y C -0.454 174.523 175.900 -1.538 0.000 1.025 236 Y CA -1.600 55.655 58.100 -1.407 0.000 1.082 236 Y CB 1.931 39.224 38.460 -1.946 0.000 1.264 236 Y HN 0.686 nan 8.280 nan 0.000 0.478 237 W N -0.215 120.464 121.300 -1.035 0.000 3.074 237 W HA 0.746 5.406 4.660 0.000 0.000 0.332 237 W C -1.969 174.521 176.519 -0.048 0.000 1.253 237 W CA -1.009 56.087 57.345 -0.415 0.000 1.180 237 W CB 1.586 30.991 29.460 -0.092 0.000 1.445 237 W HN 0.627 nan 8.180 nan 0.000 0.573 238 T N 0.867 115.710 114.554 0.483 0.000 2.827 238 T HA 0.475 4.825 4.350 0.000 0.000 0.328 238 T C -2.033 172.926 174.700 0.432 0.000 1.598 238 T CA -0.654 61.596 62.100 0.250 0.000 1.043 238 T CB 1.325 70.172 68.868 -0.034 0.000 1.447 238 T HN 0.472 nan 8.240 nan 0.000 0.491 239 L N 3.334 124.767 121.223 0.351 0.000 2.277 239 L HA 0.549 4.889 4.340 0.000 0.000 0.284 239 L C -0.177 176.833 176.870 0.234 0.000 1.028 239 L CA -1.019 54.013 54.840 0.319 0.000 0.835 239 L CB 1.617 43.871 42.059 0.325 0.000 1.215 239 L HN 0.413 nan 8.230 nan 0.000 0.425 240 V N 3.301 123.356 119.914 0.235 0.000 2.470 240 V HA 0.097 4.217 4.120 0.000 0.000 0.276 240 V C 0.657 176.851 176.094 0.167 0.000 1.040 240 V CA -0.694 61.725 62.300 0.199 0.000 1.008 240 V CB 0.519 32.491 31.823 0.249 0.000 0.990 240 V HN 0.593 nan 8.190 nan 0.000 0.477 241 E N 5.998 126.273 120.200 0.125 0.000 2.418 241 E HA 0.162 4.512 4.350 0.000 0.000 0.261 241 E C -2.362 174.282 176.600 0.073 0.000 1.070 241 E CA -1.944 54.513 56.400 0.096 0.000 0.931 241 E CB 0.224 29.970 29.700 0.076 0.000 0.954 241 E HN 0.415 nan 8.360 nan 0.000 0.439 242 P HA 0.012 nan 4.420 nan 0.000 0.263 242 P C 0.654 177.959 177.300 0.007 0.000 1.195 242 P CA 0.991 64.108 63.100 0.028 0.000 0.762 242 P CB 0.373 32.087 31.700 0.024 0.000 0.799 243 G N 1.681 110.468 108.800 -0.021 0.000 2.176 243 G HA2 -0.214 3.746 3.960 0.000 0.000 0.253 243 G HA3 -0.214 3.746 3.960 0.000 0.000 0.253 243 G C 0.145 175.029 174.900 -0.028 0.000 0.979 243 G CA 0.065 45.147 45.100 -0.031 0.000 0.641 243 G HN 0.609 nan 8.290 nan 0.000 0.530 244 D N 0.857 121.249 120.400 -0.013 0.000 2.277 244 D HA 0.627 5.267 4.640 0.000 0.000 0.250 244 D C 0.423 176.709 176.300 -0.024 0.000 1.032 244 D CA -0.273 53.728 54.000 0.002 0.000 0.947 244 D CB 0.895 41.718 40.800 0.039 0.000 1.159 244 D HN 0.570 nan 8.370 nan 0.000 0.460 245 K N 1.535 121.933 120.400 -0.004 0.000 2.385 245 K HA 0.620 4.940 4.320 0.000 0.000 0.248 245 K C -1.080 175.556 176.600 0.059 0.000 0.955 245 K CA -0.975 55.312 56.287 -0.001 0.000 0.816 245 K CB 1.896 34.387 32.500 -0.015 0.000 1.250 245 K HN 0.434 nan 8.250 nan 0.000 0.434 246 I N 1.802 122.446 120.570 0.124 0.000 2.465 246 I HA 0.314 4.484 4.170 0.000 0.000 0.291 246 I C -1.347 174.834 176.117 0.106 0.000 1.014 246 I CA -0.405 60.939 61.300 0.074 0.000 1.093 246 I CB 2.279 40.332 38.000 0.088 0.000 1.267 246 I HN 0.793 nan 8.210 nan 0.000 0.431 247 T N 7.190 121.711 114.554 -0.054 0.000 2.823 247 T HA 0.532 4.882 4.350 0.000 0.000 0.279 247 T C -0.838 173.747 174.700 -0.191 0.000 0.998 247 T CA -0.139 61.981 62.100 0.033 0.000 0.994 247 T CB 0.840 69.768 68.868 0.099 0.000 0.960 247 T HN 0.244 nan 8.240 nan 0.000 0.448 248 F N 1.844 121.814 119.950 0.032 0.000 2.469 248 F HA 0.545 5.072 4.527 0.000 0.000 0.332 248 F C 0.616 176.439 175.800 0.039 0.000 1.103 248 F CA -0.888 57.094 58.000 -0.030 0.000 0.979 248 F CB 1.641 40.580 39.000 -0.102 0.000 1.137 248 F HN 0.477 nan 8.300 nan 0.000 0.463 249 E N 2.337 122.663 120.200 0.210 0.000 2.294 249 E HA 0.732 5.082 4.350 0.000 0.000 0.272 249 E C -1.882 174.737 176.600 0.031 0.000 0.896 249 E CA -0.567 55.932 56.400 0.165 0.000 0.802 249 E CB 1.429 31.275 29.700 0.243 0.000 1.267 249 E HN 0.754 nan 8.360 nan 0.000 0.406 250 A N 2.328 125.114 122.820 -0.056 0.000 2.520 250 A HA 0.507 4.827 4.320 0.000 0.000 0.298 250 A C 0.047 177.561 177.584 -0.116 0.000 1.051 250 A CA -0.518 51.395 52.037 -0.206 0.000 0.690 250 A CB 1.669 20.602 19.000 -0.110 0.000 1.281 250 A HN 0.579 nan 8.150 nan 0.000 0.402 251 T N -1.304 113.062 114.554 -0.314 0.000 3.176 251 T HA 0.561 4.912 4.350 0.000 0.000 0.263 251 T C 0.726 175.191 174.700 -0.393 0.000 1.021 251 T CA 0.442 62.481 62.100 -0.102 0.000 0.905 251 T CB -0.319 68.467 68.868 -0.137 0.000 1.057 251 T HN 2.426 nan 8.240 nan 0.000 0.558 252 G N 1.119 109.497 108.800 -0.702 0.000 2.359 252 G HA2 0.219 4.179 3.960 0.000 0.000 0.314 252 G HA3 0.219 4.179 3.960 0.000 0.000 0.314 252 G C -0.344 173.973 174.900 -0.972 0.000 1.364 252 G CA -0.407 43.736 45.100 -1.595 0.000 0.978 252 G HN 0.075 nan 8.290 nan 0.000 0.615 253 N N -2.325 115.487 118.700 -1.481 0.000 2.878 253 N HA -0.197 4.543 4.740 0.000 0.000 0.247 253 N C 0.134 175.365 175.510 -0.464 0.000 1.021 253 N CA 1.248 53.622 53.050 -1.127 0.000 0.873 253 N CB -0.587 37.442 38.487 -0.762 0.000 1.128 253 N HN 0.979 nan 8.380 nan 0.000 0.571 254 L N 1.864 122.911 121.223 -0.292 0.000 2.264 254 L HA 0.362 4.702 4.340 0.000 0.000 0.287 254 L C -0.135 176.654 176.870 -0.135 0.000 1.039 254 L CA -0.549 54.185 54.840 -0.176 0.000 0.829 254 L CB 1.478 43.439 42.059 -0.162 0.000 1.211 254 L HN -0.060 nan 8.230 nan 0.000 0.427 255 V N 6.758 126.602 119.914 -0.117 0.000 2.364 255 V HA 0.130 4.250 4.120 0.000 0.000 0.252 255 V C 0.552 176.596 176.094 -0.083 0.000 1.075 255 V CA -0.257 61.995 62.300 -0.082 0.000 1.033 255 V CB 0.337 32.104 31.823 -0.094 0.000 1.116 255 V HN 0.629 nan 8.190 nan 0.000 0.488 256 V N 4.638 124.387 119.914 -0.275 0.000 2.924 256 V HA 0.449 4.570 4.120 0.000 0.000 0.305 256 V C -2.214 173.807 176.094 -0.122 0.000 1.073 256 V CA -2.075 59.978 62.300 -0.412 0.000 1.098 256 V CB 0.471 31.706 31.823 -0.981 0.000 1.000 256 V HN 0.584 nan 8.190 nan 0.000 0.484 257 P HA 0.315 nan 4.420 nan 0.000 0.271 257 P C -0.051 177.410 177.300 0.268 0.000 1.216 257 P CA -0.162 63.031 63.100 0.154 0.000 0.776 257 P CB 0.916 32.732 31.700 0.193 0.000 0.881 258 R N 2.081 122.659 120.500 0.130 0.000 2.167 258 R HA 0.164 4.504 4.340 0.000 0.000 0.195 258 R C -0.216 175.876 176.300 -0.346 0.000 1.027 258 R CA 0.376 56.489 56.100 0.022 0.000 1.114 258 R CB 0.259 30.615 30.300 0.094 0.000 1.075 258 R HN 0.373 nan 8.270 nan 0.000 0.538 259 Y N 0.281 120.430 120.300 -0.251 0.000 2.377 259 Y HA 0.630 5.180 4.550 0.000 0.000 0.339 259 Y C 0.143 175.540 175.900 -0.838 0.000 1.011 259 Y CA -0.700 57.062 58.100 -0.562 0.000 1.093 259 Y CB 2.105 40.249 38.460 -0.527 0.000 1.201 259 Y HN 0.188 nan 8.280 nan 0.000 0.455 260 A N 2.375 124.482 122.820 -1.187 0.000 2.468 260 A HA 0.903 5.223 4.320 0.000 0.000 0.277 260 A C -1.801 174.818 177.584 -1.607 0.000 1.203 260 A CA -0.642 50.655 52.037 -1.234 0.000 0.932 260 A CB 0.815 19.112 19.000 -1.172 0.000 1.438 260 A HN 0.585 nan 8.150 nan 0.000 0.468 261 F N -0.228 119.431 119.950 -0.485 0.000 2.659 261 F HA 0.549 5.076 4.527 0.000 0.000 0.342 261 F C 0.597 176.446 175.800 0.082 0.000 1.168 261 F CA -0.397 57.449 58.000 -0.255 0.000 1.003 261 F CB 1.556 40.285 39.000 -0.452 0.000 1.267 261 F HN 0.654 nan 8.300 nan 0.000 0.463 262 A N 5.463 128.589 122.820 0.509 0.000 2.491 262 A HA 0.556 4.876 4.320 0.000 0.000 0.261 262 A C -0.238 177.387 177.584 0.069 0.000 1.101 262 A CA 0.129 52.310 52.037 0.241 0.000 0.772 262 A CB 0.247 19.276 19.000 0.049 0.000 1.043 262 A HN 0.866 nan 8.150 nan 0.000 0.501 263 M N 2.711 122.355 119.600 0.072 0.000 2.322 263 M HA 0.380 4.860 4.480 0.000 0.000 0.286 263 M C -1.416 174.925 176.300 0.068 0.000 1.111 263 M CA -0.104 55.225 55.300 0.048 0.000 0.941 263 M CB 1.865 34.500 32.600 0.058 0.000 1.671 263 M HN 0.761 nan 8.290 nan 0.000 0.470 264 E N 4.441 124.673 120.200 0.052 0.000 2.182 264 E HA 0.410 4.760 4.350 0.000 0.000 0.258 264 E C -1.229 175.379 176.600 0.012 0.000 0.879 264 E CA -0.594 55.827 56.400 0.035 0.000 0.754 264 E CB 1.473 31.185 29.700 0.020 0.000 1.162 264 E HN 0.599 nan 8.360 nan 0.000 0.419 265 R N 2.529 123.042 120.500 0.021 0.000 2.532 265 R HA 0.478 4.818 4.340 0.000 0.000 0.295 265 R C -0.483 175.813 176.300 -0.007 0.000 0.968 265 R CA -0.902 55.196 56.100 -0.004 0.000 0.916 265 R CB 1.072 31.389 30.300 0.029 0.000 1.124 265 R HN 0.371 nan 8.270 nan 0.000 0.463 266 N N 1.711 120.392 118.700 -0.032 0.000 2.372 266 N HA 0.372 5.112 4.740 0.000 0.000 0.291 266 N C -0.812 174.694 175.510 -0.007 0.000 1.024 266 N CA -0.847 52.193 53.050 -0.017 0.000 0.873 266 N CB 2.023 40.493 38.487 -0.028 0.000 1.206 266 N HN 0.653 nan 8.380 nan 0.000 0.486 267 A N 1.098 123.923 122.820 0.008 0.000 2.386 267 A HA 0.574 4.894 4.320 0.000 0.000 0.248 267 A C 1.283 178.875 177.584 0.012 0.000 1.082 267 A CA 0.420 52.467 52.037 0.016 0.000 0.789 267 A CB -0.300 18.714 19.000 0.024 0.000 1.025 267 A HN 1.221 nan 8.150 nan 0.000 0.490 268 G N -0.242 108.568 108.800 0.015 0.000 2.145 268 G HA2 0.016 3.976 3.960 0.000 0.000 0.176 268 G HA3 0.016 3.976 3.960 0.000 0.000 0.176 268 G C 0.207 175.116 174.900 0.015 0.000 1.013 268 G CA 0.517 45.625 45.100 0.013 0.000 0.689 268 G HN 1.386 nan 8.290 nan 0.000 0.506 269 S N -1.608 114.107 115.700 0.025 0.000 2.788 269 S HA 0.999 5.469 4.470 0.000 0.000 0.291 269 S C 0.693 175.312 174.600 0.032 0.000 1.061 269 S CA 0.726 58.952 58.200 0.042 0.000 0.923 269 S CB 1.739 64.989 63.200 0.084 0.000 1.339 269 S HN 1.823 nan 8.310 nan 0.000 0.591 270 G N -0.357 108.476 108.800 0.055 0.000 2.619 270 G HA2 0.617 4.577 3.960 0.000 0.000 0.305 270 G HA3 0.617 4.577 3.960 0.000 0.000 0.305 270 G C -2.052 172.870 174.900 0.037 0.000 1.330 270 G CA -0.639 44.472 45.100 0.019 0.000 0.789 270 G HN 0.680 nan 8.290 nan 0.000 0.487 271 I N 0.802 121.361 120.570 -0.018 0.000 2.468 271 I HA 0.387 4.557 4.170 0.000 0.000 0.285 271 I C -0.645 175.439 176.117 -0.054 0.000 1.039 271 I CA -0.441 60.833 61.300 -0.043 0.000 1.074 271 I CB 2.076 40.010 38.000 -0.110 0.000 1.228 271 I HN 0.199 nan 8.210 nan 0.000 0.436 272 I N 6.774 127.332 120.570 -0.020 0.000 2.331 272 I HA 0.312 4.482 4.170 0.000 0.000 0.292 272 I C -0.496 175.568 176.117 -0.089 0.000 0.998 272 I CA -0.647 60.619 61.300 -0.056 0.000 1.267 272 I CB 1.406 39.392 38.000 -0.022 0.000 1.386 272 I HN 0.380 nan 8.210 nan 0.000 0.476 273 I N 6.229 126.740 120.570 -0.098 0.000 2.287 273 I HA 0.245 4.415 4.170 0.000 0.000 0.290 273 I C 0.277 176.344 176.117 -0.084 0.000 1.069 273 I CA 0.513 61.753 61.300 -0.100 0.000 1.237 273 I CB 0.775 38.726 38.000 -0.082 0.000 1.418 273 I HN 0.471 nan 8.210 nan 0.000 0.481 274 S N 3.621 119.274 115.700 -0.078 0.000 2.570 274 S HA 0.404 4.874 4.470 0.000 0.000 0.270 274 S C 0.034 174.633 174.600 -0.001 0.000 1.149 274 S CA -0.683 57.491 58.200 -0.043 0.000 0.837 274 S CB 1.432 64.605 63.200 -0.045 0.000 1.124 274 S HN 0.575 nan 8.310 nan 0.000 0.465 275 D N 1.422 121.831 120.400 0.016 0.000 2.305 275 D HA 0.068 4.708 4.640 0.000 0.000 0.206 275 D C 0.220 176.562 176.300 0.070 0.000 0.974 275 D CA 0.594 54.622 54.000 0.047 0.000 0.871 275 D CB -0.105 40.711 40.800 0.026 0.000 0.947 275 D HN 0.583 nan 8.370 nan 0.000 0.516 276 T N 3.578 118.164 114.554 0.053 0.000 2.903 276 T HA 0.006 4.356 4.350 0.000 0.000 0.299 276 T C -2.354 172.390 174.700 0.073 0.000 1.041 276 T CA -0.580 61.553 62.100 0.057 0.000 1.138 276 T CB 0.587 69.480 68.868 0.042 0.000 1.040 276 T HN -0.020 nan 8.240 nan 0.000 0.524 277 P HA 0.178 nan 4.420 nan 0.000 0.268 277 P C -0.146 177.202 177.300 0.081 0.000 1.204 277 P CA -0.452 62.675 63.100 0.044 0.000 0.768 277 P CB 0.433 32.212 31.700 0.130 0.000 0.842 278 V N 5.152 125.023 119.914 -0.071 0.000 2.686 278 V HA 0.151 4.271 4.120 0.000 0.000 0.295 278 V C -0.292 175.799 176.094 -0.005 0.000 1.055 278 V CA 0.336 62.613 62.300 -0.039 0.000 1.050 278 V CB -0.089 31.625 31.823 -0.182 0.000 0.984 278 V HN 0.523 nan 8.190 nan 0.000 0.482 279 H N 3.280 122.323 119.070 -0.044 0.000 2.928 279 H HA 0.299 4.855 4.556 0.000 0.000 0.371 279 H C -1.265 174.050 175.328 -0.020 0.000 1.186 279 H CA -0.645 55.385 56.048 -0.030 0.000 1.134 279 H CB 2.122 31.877 29.762 -0.011 0.000 1.824 279 H HN 0.749 nan 8.280 nan 0.000 0.554 280 D N 2.239 122.673 120.400 0.057 0.000 2.558 280 D HA 0.215 4.855 4.640 0.000 0.000 0.221 280 D C -0.481 175.872 176.300 0.089 0.000 1.143 280 D CA -0.101 53.926 54.000 0.046 0.000 1.010 280 D CB -0.901 39.900 40.800 0.002 0.000 1.068 280 D HN 0.502 nan 8.370 nan 0.000 0.511 281 c N 1.604 120.259 118.600 0.091 0.000 3.241 281 c HA 0.731 5.301 4.570 0.000 0.000 0.312 281 c C -0.364 173.762 174.090 0.059 0.000 1.350 281 c CA -1.251 55.121 56.329 0.072 0.000 1.415 281 c CB 0.957 43.508 42.510 0.069 0.000 1.770 281 c HN 0.439 nan 8.230 nan 0.000 0.466 282 N N 0.173 118.900 118.700 0.044 0.000 2.456 282 N HA 0.788 5.528 4.740 0.000 0.000 0.296 282 N C -0.773 174.760 175.510 0.038 0.000 1.102 282 N CA 0.406 53.481 53.050 0.042 0.000 0.924 282 N CB 1.868 40.374 38.487 0.031 0.000 1.186 282 N HN 1.089 nan 8.380 nan 0.000 0.492 283 T N -0.232 114.347 114.554 0.042 0.000 2.840 283 T HA 0.312 4.662 4.350 0.000 0.000 0.317 283 T C 0.036 174.749 174.700 0.022 0.000 1.401 283 T CA -0.403 61.714 62.100 0.028 0.000 1.028 283 T CB 1.141 70.026 68.868 0.029 0.000 1.317 283 T HN 0.429 nan 8.240 nan 0.000 0.495 284 T N 0.490 115.048 114.554 0.007 0.000 3.001 284 T HA 0.315 4.665 4.350 0.000 0.000 0.251 284 T C 0.144 174.834 174.700 -0.017 0.000 1.040 284 T CA 0.142 62.242 62.100 -0.001 0.000 0.985 284 T CB -0.243 68.623 68.868 -0.004 0.000 1.011 284 T HN 0.649 nan 8.240 nan 0.000 0.509 285 c N 2.063 120.647 118.600 -0.027 0.000 2.642 285 c HA 0.767 5.337 4.570 0.000 0.000 0.344 285 c C -1.391 172.650 174.090 -0.082 0.000 1.110 285 c CA -0.660 55.637 56.329 -0.053 0.000 1.298 285 c CB 1.015 43.506 42.510 -0.032 0.000 1.827 285 c HN 0.485 nan 8.230 nan 0.000 0.467 286 Q N 2.996 122.699 119.800 -0.162 0.000 2.340 286 Q HA 0.744 5.085 4.340 0.000 0.000 0.268 286 Q C -0.138 175.702 176.000 -0.266 0.000 1.031 286 Q CA 0.081 55.740 55.803 -0.239 0.000 0.804 286 Q CB 1.939 30.396 28.738 -0.470 0.000 1.286 286 Q HN 0.932 nan 8.270 nan 0.000 0.448 287 T N 0.457 114.875 114.554 -0.228 0.000 2.930 287 T HA 0.605 4.955 4.350 0.000 0.000 0.290 287 T C -2.061 172.445 174.700 -0.323 0.000 1.052 287 T CA -2.189 59.737 62.100 -0.290 0.000 1.017 287 T CB 1.432 70.152 68.868 -0.247 0.000 1.137 287 T HN 0.398 nan 8.240 nan 0.000 0.511 288 P HA 0.020 nan 4.420 nan 0.000 0.221 288 P C 0.847 177.995 177.300 -0.252 0.000 1.145 288 P CA 1.066 63.955 63.100 -0.352 0.000 0.795 288 P CB 0.058 31.465 31.700 -0.488 0.000 0.775 289 K N -1.797 118.418 120.400 -0.308 0.000 2.323 289 K HA 0.356 4.676 4.320 0.000 0.000 0.197 289 K C 1.067 177.570 176.600 -0.162 0.000 1.043 289 K CA 0.494 56.633 56.287 -0.247 0.000 0.997 289 K CB 0.286 32.546 32.500 -0.401 0.000 0.807 289 K HN 0.139 nan 8.250 nan 0.000 0.497 290 G N 0.258 108.974 108.800 -0.141 0.000 2.339 290 G HA2 0.391 4.351 3.960 0.000 0.000 0.302 290 G HA3 0.391 4.351 3.960 0.000 0.000 0.302 290 G C -1.735 173.159 174.900 -0.010 0.000 1.425 290 G CA -0.591 44.518 45.100 0.015 0.000 0.899 290 G HN 0.109 nan 8.290 nan 0.000 0.619 291 A N -0.393 122.442 122.820 0.026 0.000 2.287 291 A HA 0.786 5.106 4.320 0.000 0.000 0.273 291 A C 0.160 177.764 177.584 0.033 0.000 1.091 291 A CA -0.363 51.678 52.037 0.007 0.000 0.817 291 A CB 0.393 19.402 19.000 0.015 0.000 1.069 291 A HN 0.868 nan 8.150 nan 0.000 0.492 292 I N 1.892 122.471 120.570 0.015 0.000 2.420 292 I HA 0.131 4.301 4.170 0.000 0.000 0.282 292 I C -0.343 175.783 176.117 0.015 0.000 1.019 292 I CA -0.349 60.968 61.300 0.028 0.000 1.130 292 I CB 1.333 39.348 38.000 0.026 0.000 1.262 292 I HN 0.833 nan 8.210 nan 0.000 0.454 293 N N 4.780 123.489 118.700 0.016 0.000 2.719 293 N HA 0.220 4.960 4.740 0.000 0.000 0.243 293 N C -0.832 174.682 175.510 0.006 0.000 1.104 293 N CA 0.127 53.181 53.050 0.007 0.000 0.981 293 N CB 0.788 39.278 38.487 0.004 0.000 1.290 293 N HN 0.511 nan 8.380 nan 0.000 0.513 294 T N 0.800 115.355 114.554 0.001 0.000 2.923 294 T HA 0.312 4.663 4.350 0.000 0.000 0.311 294 T C 0.200 174.890 174.700 -0.017 0.000 1.183 294 T CA -0.599 61.499 62.100 -0.003 0.000 1.020 294 T CB 1.532 70.404 68.868 0.006 0.000 1.165 294 T HN 0.294 nan 8.240 nan 0.000 0.482 295 S N 1.978 117.664 115.700 -0.022 0.000 2.503 295 S HA 0.361 4.831 4.470 0.000 0.000 0.215 295 S C 0.779 175.344 174.600 -0.059 0.000 1.003 295 S CA -0.191 57.988 58.200 -0.036 0.000 0.910 295 S CB -0.154 63.029 63.200 -0.028 0.000 0.790 295 S HN 0.516 nan 8.310 nan 0.000 0.514 296 L N 2.323 123.516 121.223 -0.050 0.000 2.483 296 L HA 0.100 4.440 4.340 0.000 0.000 0.276 296 L C -1.589 175.179 176.870 -0.170 0.000 1.213 296 L CA -1.065 53.731 54.840 -0.074 0.000 0.843 296 L CB -0.041 42.010 42.059 -0.013 0.000 1.107 296 L HN 0.017 nan 8.230 nan 0.000 0.487 297 P HA -0.005 nan 4.420 nan 0.000 0.225 297 P C -0.637 176.128 177.300 -0.892 0.000 1.156 297 P CA 1.090 63.736 63.100 -0.756 0.000 0.787 297 P CB 0.270 31.228 31.700 -1.237 0.000 0.802 298 F N -0.574 119.378 119.950 0.003 0.000 2.576 298 F HA 0.546 5.073 4.527 0.000 0.000 0.313 298 F C -0.087 175.719 175.800 0.010 0.000 1.078 298 F CA -1.134 56.866 58.000 -0.001 0.000 0.921 298 F CB 1.526 40.511 39.000 -0.024 0.000 1.232 298 F HN -0.323 nan 8.300 nan 0.000 0.459 299 Q N 0.391 120.316 119.800 0.210 0.000 2.389 299 Q HA 0.479 4.819 4.340 0.000 0.000 0.277 299 Q C -0.962 175.128 176.000 0.150 0.000 1.082 299 Q CA -0.856 55.042 55.803 0.159 0.000 0.810 299 Q CB 1.872 30.698 28.738 0.148 0.000 1.374 299 Q HN 0.502 nan 8.270 nan 0.000 0.422 300 N N 2.195 120.969 118.700 0.123 0.000 2.282 300 N HA 0.186 4.926 4.740 0.000 0.000 0.240 300 N C -0.094 175.565 175.510 0.249 0.000 1.182 300 N CA -0.133 52.973 53.050 0.093 0.000 0.874 300 N CB 0.061 38.535 38.487 -0.021 0.000 1.126 300 N HN 0.747 nan 8.380 nan 0.000 0.516 301 I N -0.530 120.190 120.570 0.250 0.000 2.206 301 I HA -0.036 4.134 4.170 0.000 0.000 0.239 301 I C 0.411 176.631 176.117 0.172 0.000 1.078 301 I CA 0.993 62.398 61.300 0.173 0.000 1.367 301 I CB -0.099 37.962 38.000 0.101 0.000 1.078 301 I HN 0.275 nan 8.210 nan 0.000 0.413 302 H N -0.674 118.402 119.070 0.010 0.000 3.085 302 H HA 0.177 4.733 4.556 0.000 0.000 0.356 302 H C -2.284 172.693 175.328 -0.586 0.000 1.178 302 H CA -1.167 54.734 56.048 -0.245 0.000 1.214 302 H CB 2.653 32.291 29.762 -0.206 0.000 1.881 302 H HN -0.243 nan 8.280 nan 0.000 0.538 303 P HA -0.010 nan 4.420 nan 0.000 0.215 303 P C 0.303 177.435 177.300 -0.281 0.000 1.157 303 P CA 0.598 63.071 63.100 -1.046 0.000 0.856 303 P CB 0.455 31.602 31.700 -0.921 0.000 0.786 304 I N -0.336 120.250 120.570 0.028 0.000 2.452 304 I HA 0.175 4.345 4.170 0.000 0.000 0.287 304 I C 0.641 176.752 176.117 -0.009 0.000 1.079 304 I CA 1.014 62.346 61.300 0.054 0.000 1.387 304 I CB 0.013 38.066 38.000 0.088 0.000 1.404 304 I HN -0.163 nan 8.210 nan 0.000 0.522 305 T N 6.976 121.490 114.554 -0.067 0.000 2.900 305 T HA 0.732 5.082 4.350 0.000 0.000 0.303 305 T C -0.848 173.781 174.700 -0.119 0.000 1.142 305 T CA -0.500 61.540 62.100 -0.099 0.000 1.007 305 T CB 1.067 69.905 68.868 -0.051 0.000 1.156 305 T HN 0.262 nan 8.240 nan 0.000 0.490 306 I N 2.449 122.917 120.570 -0.170 0.000 2.582 306 I HA 0.690 4.860 4.170 0.000 0.000 0.292 306 I C 0.659 176.695 176.117 -0.134 0.000 1.066 306 I CA -0.478 60.721 61.300 -0.168 0.000 1.053 306 I CB 1.770 39.603 38.000 -0.279 0.000 1.241 306 I HN 0.981 nan 8.210 nan 0.000 0.421 307 G N 5.012 113.767 108.800 -0.074 0.000 2.378 307 G HA2 -0.144 3.816 3.960 0.000 0.000 0.198 307 G HA3 -0.144 3.816 3.960 0.000 0.000 0.198 307 G C -0.917 173.966 174.900 -0.029 0.000 1.223 307 G CA -0.718 44.356 45.100 -0.044 0.000 1.088 307 G HN 0.695 nan 8.290 nan 0.000 0.530 308 K N 0.326 120.713 120.400 -0.022 0.000 2.300 308 K HA 0.582 4.902 4.320 0.000 0.000 0.264 308 K C -0.378 176.210 176.600 -0.020 0.000 1.083 308 K CA -0.499 55.778 56.287 -0.018 0.000 0.958 308 K CB -0.318 32.173 32.500 -0.014 0.000 1.318 308 K HN 0.674 nan 8.250 nan 0.000 0.448 309 c N 4.036 122.626 118.600 -0.017 0.000 2.562 309 c HA 0.566 5.136 4.570 0.000 0.000 0.332 309 c C -2.113 171.973 174.090 -0.006 0.000 1.201 309 c CA -1.630 54.692 56.329 -0.011 0.000 1.803 309 c CB 0.974 43.481 42.510 -0.006 0.000 2.328 309 c HN 0.702 nan 8.230 nan 0.000 0.500 310 P HA 0.207 nan 4.420 nan 0.000 0.270 310 P C -0.709 176.624 177.300 0.055 0.000 1.223 310 P CA -0.217 62.873 63.100 -0.017 0.000 0.785 310 P CB 0.414 32.110 31.700 -0.007 0.000 0.923 311 K N 1.008 121.456 120.400 0.081 0.000 2.350 311 K HA 0.145 4.465 4.320 0.000 0.000 0.279 311 K C -0.557 176.193 176.600 0.250 0.000 1.027 311 K CA -0.184 56.216 56.287 0.189 0.000 0.969 311 K CB -0.476 32.185 32.500 0.267 0.000 0.954 311 K HN 0.352 nan 8.250 nan 0.000 0.474 312 Y N 3.086 123.442 120.300 0.093 0.000 2.402 312 Y HA 0.303 4.853 4.550 0.000 0.000 0.333 312 Y C -0.538 175.393 175.900 0.053 0.000 1.076 312 Y CA -0.191 57.947 58.100 0.063 0.000 1.299 312 Y CB 0.436 38.911 38.460 0.025 0.000 1.197 312 Y HN 0.231 nan 8.280 nan 0.000 0.517 313 V N 7.389 126.944 119.914 -0.599 0.000 2.876 313 V HA 0.252 4.373 4.120 0.000 0.000 0.312 313 V C 0.441 176.122 176.094 -0.690 0.000 1.085 313 V CA -1.267 60.718 62.300 -0.525 0.000 0.945 313 V CB 2.021 33.665 31.823 -0.298 0.000 1.017 313 V HN 0.751 nan 8.190 nan 0.000 0.428 314 K N 1.004 121.124 120.400 -0.466 0.000 2.444 314 K HA 0.170 4.490 4.320 0.000 0.000 0.193 314 K C 0.662 177.143 176.600 -0.199 0.000 1.024 314 K CA 0.048 56.144 56.287 -0.318 0.000 1.077 314 K CB 0.200 32.585 32.500 -0.190 0.000 0.833 314 K HN 0.723 nan 8.250 nan 0.000 0.517 315 S N -0.162 115.415 115.700 -0.204 0.000 2.573 315 S HA -0.055 4.415 4.470 0.000 0.000 0.277 315 S C 1.057 175.600 174.600 -0.094 0.000 1.346 315 S CA -0.087 58.028 58.200 -0.140 0.000 1.034 315 S CB 1.499 64.605 63.200 -0.156 0.000 0.879 315 S HN 0.315 nan 8.310 nan 0.000 0.528 316 T N 1.033 115.549 114.554 -0.064 0.000 3.031 316 T HA 0.128 4.479 4.350 0.000 0.000 0.254 316 T C 0.142 174.827 174.700 -0.025 0.000 1.060 316 T CA 0.408 62.487 62.100 -0.035 0.000 1.135 316 T CB -0.167 68.685 68.868 -0.027 0.000 0.896 316 T HN 0.731 nan 8.240 nan 0.000 0.472 317 K N 0.231 120.611 120.400 -0.034 0.000 2.523 317 K HA 0.533 4.853 4.320 0.000 0.000 0.257 317 K C -1.488 175.093 176.600 -0.032 0.000 0.932 317 K CA -0.907 55.367 56.287 -0.021 0.000 0.812 317 K CB 1.505 33.997 32.500 -0.013 0.000 1.326 317 K HN 0.075 nan 8.250 nan 0.000 0.433 318 L N 2.202 123.416 121.223 -0.014 0.000 2.861 318 L HA 0.343 4.683 4.340 0.000 0.000 0.290 318 L C -0.356 176.522 176.870 0.013 0.000 1.346 318 L CA -0.559 54.271 54.840 -0.016 0.000 0.779 318 L CB 0.996 43.046 42.059 -0.015 0.000 1.143 318 L HN 0.633 nan 8.230 nan 0.000 0.548 319 R N 1.513 122.017 120.500 0.007 0.000 2.370 319 R HA 0.310 4.650 4.340 0.000 0.000 0.309 319 R C -0.769 175.541 176.300 0.017 0.000 1.059 319 R CA -0.355 55.754 56.100 0.015 0.000 0.981 319 R CB 0.664 30.970 30.300 0.009 0.000 0.972 319 R HN 0.198 nan 8.270 nan 0.000 0.437 320 L N 4.709 125.948 121.223 0.026 0.000 2.272 320 L HA 0.443 4.783 4.340 0.000 0.000 0.289 320 L C -0.506 176.380 176.870 0.026 0.000 1.032 320 L CA -0.050 54.806 54.840 0.027 0.000 0.810 320 L CB 1.366 43.447 42.059 0.037 0.000 1.205 320 L HN 0.815 nan 8.230 nan 0.000 0.422 321 A N 3.074 125.907 122.820 0.022 0.000 2.492 321 A HA 0.424 4.744 4.320 0.000 0.000 0.254 321 A C 1.025 178.625 177.584 0.027 0.000 1.091 321 A CA 0.500 52.553 52.037 0.026 0.000 0.768 321 A CB -0.129 18.882 19.000 0.019 0.000 1.028 321 A HN 0.939 nan 8.150 nan 0.000 0.498 322 T N 0.557 115.136 114.554 0.041 0.000 3.026 322 T HA 0.360 4.710 4.350 0.000 0.000 0.245 322 T C 1.144 175.857 174.700 0.022 0.000 1.004 322 T CA 0.720 62.836 62.100 0.027 0.000 1.069 322 T CB -0.369 68.515 68.868 0.027 0.000 1.005 322 T HN 0.898 nan 8.240 nan 0.000 0.472 323 G N 2.104 110.952 108.800 0.079 0.000 2.582 323 G HA2 0.654 4.615 3.960 0.000 0.000 0.232 323 G HA3 0.654 4.615 3.960 0.000 0.000 0.232 323 G C -0.391 174.554 174.900 0.075 0.000 1.458 323 G CA -0.750 44.409 45.100 0.098 0.000 1.062 323 G HN 0.714 nan 8.290 nan 0.000 0.566 324 L N -2.880 118.407 121.223 0.106 0.000 2.271 324 L HA 0.726 5.066 4.340 0.000 0.000 0.265 324 L C 0.554 177.457 176.870 0.056 0.000 1.013 324 L CA -1.321 53.548 54.840 0.049 0.000 0.820 324 L CB 1.424 43.496 42.059 0.022 0.000 1.352 324 L HN 0.418 nan 8.230 nan 0.000 0.443 325 R N 1.048 121.549 120.500 0.002 0.000 2.697 325 R HA 0.005 4.345 4.340 0.000 0.000 0.265 325 R C -0.719 175.616 176.300 0.059 0.000 1.009 325 R CA 0.201 56.306 56.100 0.008 0.000 1.099 325 R CB 0.204 30.483 30.300 -0.034 0.000 0.965 325 R HN 0.784 nan 8.270 nan 0.000 0.428 326 N N 3.238 121.975 118.700 0.063 0.000 2.362 326 N HA 0.373 5.113 4.740 0.000 0.000 0.298 326 N C -1.124 174.432 175.510 0.077 0.000 1.048 326 N CA -0.513 52.587 53.050 0.084 0.000 0.858 326 N CB 0.857 39.374 38.487 0.050 0.000 1.218 326 N HN 0.351 nan 8.380 nan 0.000 0.488 327 I N 0.000 120.625 120.570 0.092 0.000 2.984 327 I HA 0.000 4.170 4.170 0.000 0.000 0.288 327 I CA 0.000 61.341 61.300 0.069 0.000 1.566 327 I CB 0.000 38.071 38.000 0.118 0.000 1.214 327 I HN 0.000 nan 8.210 nan 0.000 0.494