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 2hye_1_B DATA FIRST_RESID 10 DATA SEQUENCE PDEINKLIET GLNTVEYFTS QQVTGTSSLG KNTIPPGVTG LLTNAXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XPKIAIVPAD DKTVPGKPIP NPLLGLDSTP DATA SEQUENCE STQTVLDLSG KTLPSGSYKG VKLAKFGKEN LMTRFIEEPR ENPXXXXXXX DATA SEQUENCE DFKRGRDTGG FHRREYSIGW VGDEVKVTEW CNPScSPITA AARRFECTcH DATA SEQUENCE QCPVTCSECE RDT 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 10 P HA 0.000 nan 4.420 nan 0.000 0.216 10 P C 0.000 177.366 177.300 0.110 0.000 1.155 10 P CA 0.000 63.212 63.100 0.186 0.000 0.800 10 P CB 0.000 31.778 31.700 0.130 0.000 0.726 11 D N -0.132 120.329 120.400 0.102 0.000 2.668 11 D HA 0.500 5.141 4.640 0.002 0.000 0.249 11 D C 0.288 176.624 176.300 0.059 0.000 1.150 11 D CA -0.343 53.697 54.000 0.067 0.000 1.090 11 D CB 1.590 42.424 40.800 0.057 0.000 1.244 11 D HN 0.324 nan 8.370 nan 0.000 0.636 12 E N -1.780 118.449 120.200 0.047 0.000 2.461 12 E HA 0.246 4.597 4.350 0.002 0.000 0.185 12 E C 1.133 177.755 176.600 0.037 0.000 0.942 12 E CA 0.034 56.459 56.400 0.042 0.000 1.434 12 E CB 1.022 30.742 29.700 0.033 0.000 1.899 12 E HN 0.287 nan 8.360 nan 0.000 0.862 13 I N 0.288 120.879 120.570 0.035 0.000 4.124 13 I HA 0.091 4.262 4.170 0.002 0.000 0.311 13 I C 0.822 176.959 176.117 0.035 0.000 1.259 13 I CA 0.173 61.491 61.300 0.031 0.000 1.315 13 I CB 0.535 38.550 38.000 0.026 0.000 1.223 13 I HN -0.112 nan 8.210 nan 0.000 0.441 14 N N 2.422 121.143 118.700 0.036 0.000 2.484 14 N HA 0.034 4.775 4.740 0.002 0.000 0.245 14 N C -0.278 175.263 175.510 0.051 0.000 1.184 14 N CA 0.180 53.253 53.050 0.039 0.000 0.884 14 N CB -0.058 38.448 38.487 0.032 0.000 1.182 14 N HN 0.317 nan 8.380 nan 0.000 0.493 15 K N -0.378 120.056 120.400 0.056 0.000 3.088 15 K HA 0.280 4.601 4.320 0.002 0.000 0.193 15 K C -1.401 175.238 176.600 0.065 0.000 1.176 15 K CA -0.396 55.933 56.287 0.070 0.000 0.907 15 K CB 0.056 32.600 32.500 0.072 0.000 1.139 15 K HN -0.078 nan 8.250 nan 0.000 0.597 16 L N 4.970 126.234 121.223 0.068 0.000 2.529 16 L HA 0.536 4.877 4.340 0.002 0.000 0.260 16 L C -0.827 176.086 176.870 0.071 0.000 0.997 16 L CA -0.736 54.139 54.840 0.059 0.000 0.885 16 L CB 1.239 43.325 42.059 0.044 0.000 1.185 16 L HN 0.556 nan 8.230 nan 0.000 0.442 17 I N -1.201 119.415 120.570 0.077 0.000 3.467 17 I HA 0.580 4.751 4.170 0.002 0.000 0.314 17 I C -0.735 175.414 176.117 0.053 0.000 1.177 17 I CA -0.989 60.365 61.300 0.091 0.000 0.943 17 I CB 1.838 39.939 38.000 0.168 0.000 1.338 17 I HN 0.351 nan 8.210 nan 0.000 0.482 18 E N 0.965 121.190 120.200 0.043 0.000 2.204 18 E HA 0.522 4.873 4.350 0.002 0.000 0.276 18 E C -0.898 175.685 176.600 -0.028 0.000 0.974 18 E CA -0.646 55.762 56.400 0.014 0.000 0.815 18 E CB 1.711 31.425 29.700 0.023 0.000 1.119 18 E HN 0.515 nan 8.360 nan 0.000 0.393 19 T N 1.448 115.984 114.554 -0.030 0.000 2.799 19 T HA 0.409 4.760 4.350 0.002 0.000 0.286 19 T C 0.348 175.028 174.700 -0.033 0.000 0.973 19 T CA -0.783 61.281 62.100 -0.060 0.000 1.035 19 T CB 1.420 70.258 68.868 -0.051 0.000 0.932 19 T HN 0.562 nan 8.240 nan 0.000 0.469 20 G N 1.627 110.406 108.800 -0.035 0.000 2.557 20 G HA2 0.662 4.623 3.960 0.002 0.000 0.292 20 G HA3 0.662 4.623 3.960 0.002 0.000 0.292 20 G C -0.291 174.553 174.900 -0.093 0.000 1.237 20 G CA -0.937 44.191 45.100 0.048 0.000 0.978 20 G HN 0.754 nan 8.290 nan 0.000 0.498 21 L N -1.072 119.977 121.223 -0.289 0.000 2.347 21 L HA 0.494 4.835 4.340 0.002 0.000 0.268 21 L C 0.801 177.330 176.870 -0.569 0.000 1.019 21 L CA -1.367 53.231 54.840 -0.404 0.000 0.806 21 L CB 0.495 42.333 42.059 -0.369 0.000 1.339 21 L HN 0.413 nan 8.230 nan 0.000 0.463 22 N N 0.386 118.863 118.700 -0.373 0.000 2.307 22 N HA -0.078 4.663 4.740 0.002 0.000 0.230 22 N C 1.026 176.292 175.510 -0.405 0.000 1.297 22 N CA 0.781 53.660 53.050 -0.286 0.000 0.884 22 N CB 1.175 39.558 38.487 -0.173 0.000 1.115 22 N HN 0.913 nan 8.380 nan 0.000 0.436 23 T N -0.475 113.933 114.554 -0.242 0.000 2.622 23 T HA -0.144 4.207 4.350 0.002 0.000 0.266 23 T C 2.027 176.681 174.700 -0.076 0.000 1.047 23 T CA 1.726 63.717 62.100 -0.182 0.000 1.159 23 T CB -0.793 67.887 68.868 -0.314 0.000 0.863 23 T HN 0.270 nan 8.240 nan 0.000 0.422 24 V N 2.271 122.142 119.914 -0.072 0.000 2.317 24 V HA -0.242 3.879 4.120 0.002 0.000 0.251 24 V C 2.860 179.003 176.094 0.083 0.000 1.065 24 V CA 2.306 64.636 62.300 0.051 0.000 1.049 24 V CB -0.872 30.961 31.823 0.017 0.000 0.651 24 V HN 0.607 nan 8.190 nan 0.000 0.450 25 E N -1.132 119.034 120.200 -0.056 0.000 2.070 25 E HA -0.251 4.100 4.350 0.002 0.000 0.197 25 E C 2.129 178.756 176.600 0.045 0.000 1.004 25 E CA 1.985 58.349 56.400 -0.060 0.000 0.805 25 E CB -0.302 29.297 29.700 -0.170 0.000 0.744 25 E HN 0.753 nan 8.360 nan 0.000 0.451 26 Y N -0.301 120.021 120.300 0.037 0.000 2.070 26 Y HA -0.286 4.265 4.550 0.002 0.000 0.280 26 Y C 2.380 178.319 175.900 0.065 0.000 1.148 26 Y CA 0.618 58.741 58.100 0.038 0.000 1.125 26 Y CB -0.375 38.110 38.460 0.041 0.000 0.975 26 Y HN 0.078 nan 8.280 nan 0.000 0.492 27 F N 1.047 121.074 119.950 0.128 0.000 2.085 27 F HA -0.343 4.185 4.527 0.002 0.000 0.299 27 F C 2.269 178.087 175.800 0.030 0.000 1.096 27 F CA 2.255 60.282 58.000 0.045 0.000 1.227 27 F CB -1.015 37.986 39.000 0.001 0.000 0.983 27 F HN -0.082 nan 8.300 nan 0.000 0.482 28 T N -0.528 113.982 114.554 -0.074 0.000 2.612 28 T HA -0.169 4.182 4.350 0.002 0.000 0.259 28 T C 2.180 176.806 174.700 -0.123 0.000 1.065 28 T CA 1.974 63.970 62.100 -0.174 0.000 1.167 28 T CB -0.677 68.162 68.868 -0.048 0.000 0.863 28 T HN 0.271 nan 8.240 nan 0.000 0.407 29 S N 1.092 116.778 115.700 -0.024 0.000 2.423 29 S HA -0.191 4.280 4.470 0.002 0.000 0.238 29 S C 2.064 176.645 174.600 -0.030 0.000 1.028 29 S CA 1.194 59.389 58.200 -0.008 0.000 1.000 29 S CB -0.348 62.882 63.200 0.051 0.000 0.797 29 S HN 0.467 nan 8.310 nan 0.000 0.487 30 Q N 0.571 120.345 119.800 -0.043 0.000 2.123 30 Q HA -0.067 4.274 4.340 0.002 0.000 0.199 30 Q C 1.935 177.876 176.000 -0.098 0.000 0.966 30 Q CA 0.892 56.661 55.803 -0.056 0.000 0.845 30 Q CB -0.064 28.655 28.738 -0.030 0.000 0.907 30 Q HN 0.626 nan 8.270 nan 0.000 0.439 31 Q N -0.181 119.514 119.800 -0.174 0.000 2.364 31 Q HA -0.093 4.248 4.340 0.002 0.000 0.207 31 Q C 1.919 177.853 176.000 -0.108 0.000 0.970 31 Q CA 1.287 56.989 55.803 -0.169 0.000 0.888 31 Q CB 0.173 28.753 28.738 -0.264 0.000 0.951 31 Q HN 0.390 nan 8.270 nan 0.000 0.469 32 V N -2.637 117.223 119.914 -0.089 0.000 3.590 32 V HA 0.141 4.262 4.120 0.002 0.000 0.265 32 V C 0.610 176.677 176.094 -0.044 0.000 1.239 32 V CA 0.602 62.865 62.300 -0.062 0.000 1.117 32 V CB 0.387 32.178 31.823 -0.054 0.000 0.818 32 V HN 0.210 nan 8.190 nan 0.000 0.451 33 T N -3.962 110.566 114.554 -0.043 0.000 2.912 33 T HA 0.663 5.014 4.350 0.002 0.000 0.299 33 T C 1.025 175.706 174.700 -0.031 0.000 1.052 33 T CA 0.114 62.195 62.100 -0.031 0.000 0.996 33 T CB 1.367 70.221 68.868 -0.024 0.000 1.070 33 T HN 0.325 nan 8.240 nan 0.000 0.465 34 G N 1.531 110.315 108.800 -0.026 0.000 2.491 34 G HA2 -0.059 3.902 3.960 0.002 0.000 0.218 34 G HA3 -0.059 3.902 3.960 0.002 0.000 0.218 34 G C 0.753 175.638 174.900 -0.026 0.000 1.180 34 G CA 0.754 45.840 45.100 -0.024 0.000 0.774 34 G HN 0.957 nan 8.290 nan 0.000 0.562 35 T N 1.313 115.853 114.554 -0.024 0.000 2.777 35 T HA 0.277 4.628 4.350 0.002 0.000 0.273 35 T C 0.328 175.009 174.700 -0.033 0.000 1.016 35 T CA 0.878 62.962 62.100 -0.026 0.000 1.156 35 T CB 0.147 69.002 68.868 -0.021 0.000 1.019 35 T HN 0.438 nan 8.240 nan 0.000 0.503 36 S N 2.321 117.994 115.700 -0.045 0.000 2.552 36 S HA 0.556 5.027 4.470 0.002 0.000 0.314 36 S C -0.309 174.225 174.600 -0.109 0.000 1.099 36 S CA -0.940 57.218 58.200 -0.069 0.000 1.070 36 S CB 1.976 65.139 63.200 -0.063 0.000 0.998 36 S HN 0.495 nan 8.310 nan 0.000 0.474 37 S N 2.822 118.424 115.700 -0.163 0.000 2.422 37 S HA 0.688 5.159 4.470 0.002 0.000 0.308 37 S C 0.101 174.434 174.600 -0.444 0.000 1.097 37 S CA -0.701 57.371 58.200 -0.213 0.000 1.099 37 S CB -0.346 62.795 63.200 -0.099 0.000 0.976 37 S HN 0.839 nan 8.310 nan 0.000 0.471 38 L N 3.607 124.662 121.223 -0.280 0.000 5.178 38 L HA 0.177 4.518 4.340 0.002 0.000 0.522 38 L C 1.202 177.999 176.870 -0.121 0.000 0.836 38 L CA 0.010 54.695 54.840 -0.258 0.000 2.082 38 L CB -0.197 41.697 42.059 -0.274 0.000 1.748 38 L HN 0.716 nan 8.230 nan 0.000 0.590 39 G N 1.197 109.940 108.800 -0.095 0.000 3.782 39 G HA2 0.331 4.292 3.960 0.002 0.000 0.288 39 G HA3 0.331 4.292 3.960 0.002 0.000 0.288 39 G C 0.018 174.899 174.900 -0.032 0.000 1.300 39 G CA 0.195 45.263 45.100 -0.055 0.000 1.261 39 G HN 0.031 nan 8.290 nan 0.000 0.591 40 K N -0.340 120.047 120.400 -0.022 0.000 2.508 40 K HA 0.199 4.520 4.320 0.002 0.000 0.260 40 K C -0.325 176.301 176.600 0.043 0.000 0.949 40 K CA -0.845 55.446 56.287 0.008 0.000 0.834 40 K CB 1.911 34.414 32.500 0.006 0.000 1.365 40 K HN 0.044 nan 8.250 nan 0.000 0.437 41 N N 2.212 120.958 118.700 0.077 0.000 3.127 41 N HA -0.030 4.711 4.740 0.002 0.000 0.317 41 N C -0.993 174.631 175.510 0.190 0.000 1.242 41 N CA 0.100 53.255 53.050 0.175 0.000 1.203 41 N CB 0.092 38.674 38.487 0.158 0.000 1.462 41 N HN 0.493 nan 8.380 nan 0.000 0.546 42 T N -0.548 114.045 114.554 0.064 0.000 2.824 42 T HA 0.371 4.722 4.350 0.002 0.000 0.280 42 T C -0.116 174.323 174.700 -0.434 0.000 0.995 42 T CA -0.956 61.086 62.100 -0.096 0.000 1.009 42 T CB 1.760 70.611 68.868 -0.028 0.000 0.955 42 T HN 0.130 nan 8.240 nan 0.000 0.452 43 I N 4.686 124.853 120.570 -0.671 0.000 2.315 43 I HA 0.424 4.595 4.170 0.002 0.000 0.291 43 I C -2.391 173.447 176.117 -0.465 0.000 1.006 43 I CA -3.052 57.650 61.300 -0.996 0.000 1.265 43 I CB 0.965 38.322 38.000 -1.072 0.000 1.387 43 I HN 0.459 nan 8.210 nan 0.000 0.475 44 P HA 0.045 nan 4.420 nan 0.000 0.258 44 P C -2.522 174.668 177.300 -0.184 0.000 1.172 44 P CA -0.686 62.280 63.100 -0.223 0.000 0.762 44 P CB -0.615 30.940 31.700 -0.243 0.000 0.764 45 P HA -0.155 nan 4.420 nan 0.000 0.263 45 P C 0.914 178.169 177.300 -0.074 0.000 1.162 45 P CA 1.255 64.298 63.100 -0.095 0.000 0.758 45 P CB -0.051 31.595 31.700 -0.089 0.000 0.773 46 G N 0.774 109.542 108.800 -0.053 0.000 2.221 46 G HA2 -0.155 3.806 3.960 0.002 0.000 0.265 46 G HA3 -0.155 3.806 3.960 0.002 0.000 0.265 46 G C -0.204 174.686 174.900 -0.017 0.000 1.041 46 G CA -0.037 45.044 45.100 -0.031 0.000 0.807 46 G HN 0.611 nan 8.290 nan 0.000 0.502 47 V N -0.284 119.617 119.914 -0.021 0.000 2.789 47 V HA 0.822 4.943 4.120 0.002 0.000 0.311 47 V C 0.120 176.263 176.094 0.082 0.000 1.073 47 V CA -0.195 62.111 62.300 0.010 0.000 0.921 47 V CB 2.449 34.205 31.823 -0.113 0.000 1.009 47 V HN 0.373 nan 8.190 nan 0.000 0.426 48 T N 2.549 117.212 114.554 0.181 0.000 2.893 48 T HA 0.633 4.984 4.350 0.002 0.000 0.293 48 T C 0.075 174.963 174.700 0.313 0.000 1.027 48 T CA -0.454 61.782 62.100 0.226 0.000 0.988 48 T CB 1.850 70.822 68.868 0.174 0.000 1.043 48 T HN 0.962 nan 8.240 nan 0.000 0.461 49 G N 1.481 110.448 108.800 0.277 0.000 2.356 49 G HA2 0.585 4.546 3.960 0.002 0.000 0.298 49 G HA3 0.585 4.546 3.960 0.002 0.000 0.298 49 G C -0.509 174.312 174.900 -0.132 0.000 1.145 49 G CA -0.692 44.364 45.100 -0.073 0.000 0.850 49 G HN 0.712 nan 8.290 nan 0.000 0.487 50 L N 2.751 123.831 121.223 -0.237 0.000 2.353 50 L HA 0.426 4.767 4.340 0.002 0.000 0.269 50 L C -0.835 175.931 176.870 -0.174 0.000 1.085 50 L CA -0.297 54.431 54.840 -0.187 0.000 0.938 50 L CB 0.100 42.057 42.059 -0.169 0.000 1.312 50 L HN 0.213 nan 8.230 nan 0.000 0.429 51 L N 1.984 123.127 121.223 -0.134 0.000 2.727 51 L HA 0.228 4.569 4.340 0.002 0.000 0.255 51 L C 0.415 177.251 176.870 -0.058 0.000 0.983 51 L CA 0.247 55.028 54.840 -0.098 0.000 0.945 51 L CB 1.732 43.725 42.059 -0.110 0.000 1.242 51 L HN 0.168 nan 8.230 nan 0.000 0.449 52 T N -1.592 112.932 114.554 -0.051 0.000 3.026 52 T HA 0.094 4.446 4.350 0.002 0.000 0.245 52 T C 1.450 176.137 174.700 -0.021 0.000 1.004 52 T CA 0.413 62.496 62.100 -0.028 0.000 1.069 52 T CB 0.109 68.962 68.868 -0.026 0.000 1.005 52 T HN 0.547 nan 8.240 nan 0.000 0.472 53 N N 2.375 121.058 118.700 -0.028 0.000 1.955 53 N HA -0.295 4.446 4.740 0.002 0.000 0.139 53 N C 0.532 176.035 175.510 -0.013 0.000 0.221 53 N CA 2.411 55.448 53.050 -0.022 0.000 1.459 53 N CB -0.977 37.497 38.487 -0.023 0.000 1.218 53 N HN 0.616 nan 8.380 nan 0.000 0.443 82 K N 0.627 121.080 120.400 0.088 0.000 1.977 82 K HA 0.003 4.324 4.320 0.002 0.000 0.218 82 K C 0.707 177.383 176.600 0.127 0.000 1.051 82 K CA 1.224 57.565 56.287 0.090 0.000 0.953 82 K CB 0.107 32.654 32.500 0.078 0.000 0.727 82 K HN 0.324 nan 8.250 nan 0.000 0.445 83 I N -1.400 119.245 120.570 0.125 0.000 2.787 83 I HA 0.316 4.487 4.170 0.002 0.000 0.294 83 I C -1.356 174.827 176.117 0.110 0.000 1.365 83 I CA -0.798 60.570 61.300 0.114 0.000 1.029 83 I CB 1.939 40.001 38.000 0.105 0.000 1.313 83 I HN 0.122 nan 8.210 nan 0.000 0.431 84 A N 5.087 127.949 122.820 0.070 0.000 2.589 84 A HA 0.795 5.116 4.320 0.002 0.000 0.296 84 A C -0.912 176.615 177.584 -0.097 0.000 1.062 84 A CA -0.574 51.502 52.037 0.065 0.000 0.686 84 A CB 1.026 20.209 19.000 0.305 0.000 1.282 84 A HN 0.435 nan 8.150 nan 0.000 0.404 85 I N 0.290 120.826 120.570 -0.057 0.000 3.094 85 I HA 0.342 4.513 4.170 0.002 0.000 0.291 85 I C 0.439 176.431 176.117 -0.210 0.000 1.250 85 I CA 0.518 61.761 61.300 -0.095 0.000 1.401 85 I CB 0.101 38.084 38.000 -0.029 0.000 1.343 85 I HN 0.370 nan 8.210 nan 0.000 0.599 86 V N 3.472 123.287 119.914 -0.165 0.000 3.147 86 V HA 0.371 4.492 4.120 0.002 0.000 0.299 86 V C -2.379 173.661 176.094 -0.091 0.000 1.302 86 V CA -1.468 60.720 62.300 -0.187 0.000 1.015 86 V CB 2.297 33.966 31.823 -0.257 0.000 1.086 86 V HN 0.661 nan 8.190 nan 0.000 0.437 87 P HA 0.141 nan 4.420 nan 0.000 0.262 87 P C 0.657 177.950 177.300 -0.012 0.000 1.182 87 P CA 0.676 63.766 63.100 -0.017 0.000 0.761 87 P CB 0.699 32.405 31.700 0.009 0.000 0.795 88 A N 2.507 125.324 122.820 -0.005 0.000 1.896 88 A HA -0.217 4.104 4.320 0.002 0.000 0.220 88 A C 1.130 178.721 177.584 0.011 0.000 1.206 88 A CA 2.415 54.450 52.037 -0.003 0.000 0.647 88 A CB -0.664 18.335 19.000 -0.001 0.000 0.828 88 A HN 0.690 nan 8.150 nan 0.000 0.455 89 D N -4.021 116.395 120.400 0.028 0.000 3.734 89 D HA 0.421 5.062 4.640 0.002 0.000 0.350 89 D C -2.080 174.263 176.300 0.073 0.000 1.511 89 D CA 0.095 54.128 54.000 0.056 0.000 0.956 89 D CB 0.407 41.232 40.800 0.043 0.000 1.470 89 D HN 0.028 nan 8.370 nan 0.000 0.598 90 D N -1.129 119.319 120.400 0.081 0.000 2.530 90 D HA 0.295 4.936 4.640 0.002 0.000 0.193 90 D C -0.345 175.965 176.300 0.017 0.000 1.243 90 D CA -0.299 53.744 54.000 0.070 0.000 0.803 90 D CB 1.116 41.999 40.800 0.137 0.000 1.955 90 D HN 0.147 nan 8.370 nan 0.000 0.529 91 K N 1.236 121.631 120.400 -0.008 0.000 2.370 91 K HA 0.129 4.450 4.320 0.002 0.000 0.194 91 K C 1.126 177.696 176.600 -0.051 0.000 1.070 91 K CA 0.184 56.446 56.287 -0.042 0.000 0.998 91 K CB 0.053 32.538 32.500 -0.026 0.000 0.911 91 K HN 0.383 nan 8.250 nan 0.000 0.533 92 T N 2.245 116.786 114.554 -0.022 0.000 3.288 92 T HA -0.008 4.343 4.350 0.002 0.000 0.267 92 T C 0.632 175.313 174.700 -0.031 0.000 1.201 92 T CA 0.515 62.608 62.100 -0.013 0.000 1.036 92 T CB -0.816 68.061 68.868 0.016 0.000 0.891 92 T HN 0.099 nan 8.240 nan 0.000 0.571 93 V N -4.271 115.589 119.914 -0.090 0.000 3.298 93 V HA 0.386 4.507 4.120 0.002 0.000 0.276 93 V C -3.053 172.876 176.094 -0.275 0.000 1.699 93 V CA -2.716 59.501 62.300 -0.138 0.000 1.039 93 V CB 0.582 32.345 31.823 -0.100 0.000 1.243 93 V HN -0.221 nan 8.190 nan 0.000 0.472 94 P HA 0.435 nan 4.420 nan 0.000 0.271 94 P C 0.386 177.330 177.300 -0.594 0.000 1.212 94 P CA 1.310 64.232 63.100 -0.297 0.000 0.788 94 P CB 0.302 31.893 31.700 -0.182 0.000 0.865 95 G N 0.363 108.918 108.800 -0.409 0.000 4.024 95 G HA2 0.006 3.967 3.960 0.002 0.000 0.237 95 G HA3 0.006 3.967 3.960 0.002 0.000 0.237 95 G C -0.595 174.228 174.900 -0.128 0.000 3.869 95 G CA -0.596 44.245 45.100 -0.432 0.000 0.560 95 G HN 0.521 nan 8.290 nan 0.000 0.230 96 K N 2.380 122.737 120.400 -0.071 0.000 2.402 96 K HA 0.160 4.481 4.320 0.002 0.000 0.279 96 K C -1.810 174.763 176.600 -0.045 0.000 1.082 96 K CA -0.908 55.346 56.287 -0.054 0.000 1.080 96 K CB 0.727 33.195 32.500 -0.052 0.000 0.899 96 K HN 0.217 nan 8.250 nan 0.000 0.469 97 P HA 0.006 nan 4.420 nan 0.000 0.272 97 P C -0.270 176.941 177.300 -0.149 0.000 1.223 97 P CA -0.256 62.808 63.100 -0.060 0.000 0.784 97 P CB 0.653 32.330 31.700 -0.038 0.000 0.923 98 I N 3.121 123.556 120.570 -0.225 0.000 2.371 98 I HA 0.210 4.381 4.170 0.002 0.000 0.290 98 I C -1.897 174.110 176.117 -0.185 0.000 1.028 98 I CA -2.574 58.521 61.300 -0.341 0.000 1.345 98 I CB 0.012 37.621 38.000 -0.651 0.000 1.407 98 I HN 0.178 nan 8.210 nan 0.000 0.501 99 P HA 0.022 nan 4.420 nan 0.000 0.267 99 P C 0.083 177.349 177.300 -0.057 0.000 1.205 99 P CA -0.245 62.804 63.100 -0.085 0.000 0.765 99 P CB 0.259 31.916 31.700 -0.073 0.000 0.828 100 N N 5.205 123.884 118.700 -0.035 0.000 2.217 100 N HA -0.103 4.638 4.740 0.002 0.000 0.268 100 N C -1.455 174.059 175.510 0.008 0.000 1.290 100 N CA -0.653 52.390 53.050 -0.012 0.000 0.831 100 N CB 0.317 38.792 38.487 -0.018 0.000 1.057 100 N HN 0.196 nan 8.380 nan 0.000 0.481 101 P HA -0.103 nan 4.420 nan 0.000 0.218 101 P C 1.541 178.876 177.300 0.058 0.000 1.148 101 P CA 1.022 64.162 63.100 0.067 0.000 0.822 101 P CB 0.279 32.051 31.700 0.120 0.000 0.784 102 L N -1.339 119.914 121.223 0.050 0.000 2.044 102 L HA -0.072 4.269 4.340 0.002 0.000 0.205 102 L C 1.605 178.489 176.870 0.024 0.000 1.075 102 L CA 0.941 55.806 54.840 0.042 0.000 0.747 102 L CB -0.796 41.281 42.059 0.031 0.000 0.903 102 L HN -0.090 nan 8.230 nan 0.000 0.435 103 L N 1.112 122.341 121.223 0.010 0.000 2.933 103 L HA 0.073 4.414 4.340 0.002 0.000 0.258 103 L C 1.076 177.948 176.870 0.004 0.000 1.253 103 L CA -0.234 54.607 54.840 0.002 0.000 1.096 103 L CB -1.721 40.333 42.059 -0.009 0.000 1.432 103 L HN 0.311 nan 8.230 nan 0.000 0.418 104 G N 1.342 110.150 108.800 0.013 0.000 2.196 104 G HA2 -0.258 3.703 3.960 0.002 0.000 0.260 104 G HA3 -0.258 3.703 3.960 0.002 0.000 0.260 104 G C 0.258 175.161 174.900 0.005 0.000 0.790 104 G CA 0.434 45.542 45.100 0.014 0.000 1.061 104 G HN 0.399 nan 8.290 nan 0.000 0.430 105 L N -0.682 120.539 121.223 -0.003 0.000 2.387 105 L HA 0.415 4.756 4.340 0.002 0.000 0.266 105 L C 0.030 176.891 176.870 -0.015 0.000 1.059 105 L CA -0.971 53.862 54.840 -0.012 0.000 0.801 105 L CB 1.214 43.259 42.059 -0.023 0.000 1.223 105 L HN -0.011 nan 8.230 nan 0.000 0.456 106 D N 0.560 120.948 120.400 -0.019 0.000 2.411 106 D HA 0.230 4.871 4.640 0.002 0.000 0.225 106 D C -0.571 175.706 176.300 -0.038 0.000 1.156 106 D CA 0.107 54.095 54.000 -0.020 0.000 0.874 106 D CB 0.813 41.605 40.800 -0.013 0.000 1.034 106 D HN 0.416 nan 8.370 nan 0.000 0.502 107 S N 0.853 116.524 115.700 -0.048 0.000 2.651 107 S HA 0.548 5.020 4.470 0.002 0.000 0.291 107 S C 0.689 175.270 174.600 -0.032 0.000 1.141 107 S CA -0.662 57.495 58.200 -0.072 0.000 1.027 107 S CB 2.132 65.259 63.200 -0.121 0.000 1.043 107 S HN 0.297 nan 8.310 nan 0.000 0.530 108 T N 0.357 114.898 114.554 -0.022 0.000 3.075 108 T HA 0.292 4.643 4.350 0.002 0.000 0.251 108 T C -2.311 172.401 174.700 0.019 0.000 0.979 108 T CA 0.149 62.250 62.100 0.002 0.000 1.033 108 T CB -0.506 68.362 68.868 0.001 0.000 1.104 108 T HN 0.356 nan 8.240 nan 0.000 0.473 109 P HA 0.326 nan 4.420 nan 0.000 0.237 109 P C -0.584 176.764 177.300 0.081 0.000 1.788 109 P CA 0.411 63.540 63.100 0.047 0.000 1.061 109 P CB -0.381 31.347 31.700 0.046 0.000 1.967 110 S N -0.493 115.258 115.700 0.085 0.000 2.683 110 S HA 0.549 5.020 4.470 0.002 0.000 0.269 110 S C -0.847 173.817 174.600 0.106 0.000 1.165 110 S CA -0.651 57.626 58.200 0.129 0.000 0.840 110 S CB 1.179 64.459 63.200 0.133 0.000 1.169 110 S HN -0.033 nan 8.310 nan 0.000 0.490 111 T N 2.006 116.635 114.554 0.125 0.000 2.841 111 T HA 0.640 4.991 4.350 0.002 0.000 0.283 111 T C -1.427 173.345 174.700 0.119 0.000 1.000 111 T CA -0.634 61.531 62.100 0.109 0.000 0.977 111 T CB 1.474 70.409 68.868 0.112 0.000 0.979 111 T HN 0.513 nan 8.240 nan 0.000 0.446 112 Q N 2.364 122.222 119.800 0.096 0.000 2.341 112 Q HA 0.417 4.758 4.340 0.002 0.000 0.268 112 Q C -0.843 175.209 176.000 0.087 0.000 1.013 112 Q CA -0.478 55.381 55.803 0.092 0.000 0.798 112 Q CB 1.839 30.618 28.738 0.069 0.000 1.253 112 Q HN 0.573 nan 8.270 nan 0.000 0.457 113 T N 1.973 116.586 114.554 0.098 0.000 2.772 113 T HA 0.450 4.801 4.350 0.002 0.000 0.288 113 T C 0.160 174.902 174.700 0.070 0.000 0.994 113 T CA -0.407 61.741 62.100 0.079 0.000 0.951 113 T CB 1.292 70.208 68.868 0.080 0.000 0.933 113 T HN 0.192 nan 8.240 nan 0.000 0.447 114 V N 4.687 124.633 119.914 0.055 0.000 2.617 114 V HA 0.576 4.697 4.120 0.002 0.000 0.298 114 V C -0.102 176.013 176.094 0.035 0.000 1.048 114 V CA -0.844 61.486 62.300 0.049 0.000 0.964 114 V CB 1.769 33.618 31.823 0.043 0.000 1.004 114 V HN 0.726 nan 8.190 nan 0.000 0.466 115 L N 3.758 124.999 121.223 0.031 0.000 2.595 115 L HA 0.365 4.706 4.340 0.002 0.000 0.259 115 L C -0.965 175.911 176.870 0.010 0.000 1.033 115 L CA -0.406 54.442 54.840 0.013 0.000 0.901 115 L CB 1.354 43.410 42.059 -0.005 0.000 1.151 115 L HN 0.742 nan 8.230 nan 0.000 0.453 116 D N 3.959 124.367 120.400 0.012 0.000 2.401 116 D HA 0.025 4.666 4.640 0.002 0.000 0.254 116 D C 0.562 176.861 176.300 -0.003 0.000 1.192 116 D CA 0.192 54.199 54.000 0.011 0.000 0.885 116 D CB 1.143 41.951 40.800 0.013 0.000 1.147 116 D HN 0.572 nan 8.370 nan 0.000 0.478 117 L N 3.326 124.543 121.223 -0.009 0.000 2.873 117 L HA 0.033 4.374 4.340 0.002 0.000 0.252 117 L C 0.735 177.596 176.870 -0.016 0.000 1.266 117 L CA 0.213 55.038 54.840 -0.024 0.000 1.111 117 L CB -0.485 41.549 42.059 -0.042 0.000 1.440 117 L HN 0.497 nan 8.230 nan 0.000 0.427 118 S N -3.063 112.632 115.700 -0.008 0.000 2.952 118 S HA 0.337 4.808 4.470 0.002 0.000 0.238 118 S C 0.639 175.238 174.600 -0.002 0.000 0.780 118 S CA -0.140 58.057 58.200 -0.005 0.000 1.150 118 S CB -0.126 63.074 63.200 -0.000 0.000 1.320 118 S HN 0.503 nan 8.310 nan 0.000 0.540 119 G N 3.143 111.942 108.800 -0.002 0.000 2.594 119 G HA2 -0.377 3.584 3.960 0.002 0.000 0.297 119 G HA3 -0.377 3.584 3.960 0.002 0.000 0.297 119 G C 0.478 175.380 174.900 0.004 0.000 1.273 119 G CA 0.983 46.084 45.100 0.001 0.000 0.974 119 G HN 1.057 nan 8.290 nan 0.000 0.552 120 K N -2.432 117.971 120.400 0.005 0.000 3.518 120 K HA -0.264 4.057 4.320 0.002 0.000 0.287 120 K C 0.822 177.427 176.600 0.008 0.000 0.935 120 K CA 2.591 58.882 56.287 0.006 0.000 1.201 120 K CB -1.813 30.691 32.500 0.006 0.000 1.453 120 K HN 1.872 nan 8.250 nan 0.000 0.443 121 T N -0.750 113.810 114.554 0.009 0.000 2.921 121 T HA 0.608 4.959 4.350 0.002 0.000 0.297 121 T C -0.004 174.703 174.700 0.012 0.000 1.013 121 T CA -1.075 61.032 62.100 0.012 0.000 0.990 121 T CB 1.726 70.602 68.868 0.014 0.000 1.023 121 T HN 0.133 nan 8.240 nan 0.000 0.447 122 L N 3.443 124.674 121.223 0.014 0.000 2.490 122 L HA 0.285 4.626 4.340 0.002 0.000 0.274 122 L C -1.801 175.080 176.870 0.018 0.000 1.201 122 L CA -1.426 53.423 54.840 0.015 0.000 0.869 122 L CB -0.433 41.636 42.059 0.016 0.000 1.123 122 L HN 0.473 nan 8.230 nan 0.000 0.484 123 P HA 0.321 nan 4.420 nan 0.000 0.279 123 P C -0.978 176.338 177.300 0.027 0.000 1.282 123 P CA -0.454 62.659 63.100 0.021 0.000 0.788 123 P CB 1.083 32.794 31.700 0.018 0.000 1.139 124 S N -2.341 113.377 115.700 0.031 0.000 2.567 124 S HA 0.745 5.216 4.470 0.002 0.000 0.270 124 S C -0.221 174.406 174.600 0.044 0.000 1.152 124 S CA -0.038 58.184 58.200 0.037 0.000 0.835 124 S CB 1.287 64.508 63.200 0.034 0.000 1.115 124 S HN 0.962 nan 8.310 nan 0.000 0.459 125 G N 1.421 110.251 108.800 0.050 0.000 2.348 125 G HA2 0.296 4.258 3.960 0.002 0.000 0.199 125 G HA3 0.296 4.258 3.960 0.002 0.000 0.199 125 G C -0.236 174.704 174.900 0.068 0.000 1.235 125 G CA 0.275 45.411 45.100 0.060 0.000 1.264 125 G HN 2.270 nan 8.290 nan 0.000 0.543 126 S N -0.781 114.964 115.700 0.075 0.000 2.607 126 S HA 0.647 5.118 4.470 0.002 0.000 0.303 126 S C 0.755 175.405 174.600 0.083 0.000 1.086 126 S CA 0.500 58.757 58.200 0.094 0.000 0.995 126 S CB 2.146 65.411 63.200 0.108 0.000 1.084 126 S HN 1.831 nan 8.310 nan 0.000 0.507 127 Y N 2.440 122.748 120.300 0.014 0.000 2.049 127 Y HA -0.075 4.476 4.550 0.001 0.000 0.277 127 Y C 2.060 177.944 175.900 -0.026 0.000 1.143 127 Y CA 2.050 60.147 58.100 -0.005 0.000 1.115 127 Y CB -0.567 37.889 38.460 -0.007 0.000 0.975 127 Y HN 0.764 nan 8.280 nan 0.000 0.487 128 K N 0.184 120.366 120.400 -0.364 0.000 2.113 128 K HA -0.181 4.141 4.320 0.002 0.000 0.208 128 K C 2.335 178.692 176.600 -0.404 0.000 1.047 128 K CA 1.199 57.181 56.287 -0.508 0.000 0.928 128 K CB -0.909 31.473 32.500 -0.196 0.000 0.716 128 K HN 0.592 nan 8.250 nan 0.000 0.446 129 G N 1.701 110.410 108.800 -0.151 0.000 2.586 129 G HA2 -0.295 3.666 3.960 0.002 0.000 0.218 129 G HA3 -0.295 3.666 3.960 0.002 0.000 0.218 129 G C 1.647 176.459 174.900 -0.146 0.000 1.216 129 G CA 1.401 46.465 45.100 -0.059 0.000 0.786 129 G HN 0.122 nan 8.290 nan 0.000 0.583 130 V N 0.985 120.814 119.914 -0.142 0.000 2.250 130 V HA -0.238 3.883 4.120 0.002 0.000 0.250 130 V C 2.864 178.832 176.094 -0.210 0.000 1.060 130 V CA 2.289 64.508 62.300 -0.135 0.000 1.030 130 V CB -0.501 31.268 31.823 -0.091 0.000 0.643 130 V HN 0.230 nan 8.190 nan 0.000 0.445 131 K N -0.163 120.020 120.400 -0.362 0.000 2.015 131 K HA -0.197 4.124 4.320 0.002 0.000 0.216 131 K C 2.115 178.535 176.600 -0.301 0.000 1.052 131 K CA 1.942 58.007 56.287 -0.370 0.000 0.937 131 K CB -0.770 31.376 32.500 -0.589 0.000 0.719 131 K HN 0.425 nan 8.250 nan 0.000 0.446 132 L N 0.206 121.185 121.223 -0.407 0.000 2.017 132 L HA -0.195 4.146 4.340 0.002 0.000 0.208 132 L C 2.604 179.352 176.870 -0.203 0.000 1.073 132 L CA 1.278 55.852 54.840 -0.443 0.000 0.745 132 L CB -0.638 41.000 42.059 -0.701 0.000 0.894 132 L HN 0.179 nan 8.230 nan 0.000 0.432 133 A N 0.278 123.012 122.820 -0.144 0.000 1.915 133 A HA -0.346 3.975 4.320 0.002 0.000 0.220 133 A C 2.403 179.901 177.584 -0.143 0.000 1.198 133 A CA 2.591 54.583 52.037 -0.075 0.000 0.647 133 A CB -0.609 18.362 19.000 -0.047 0.000 0.825 133 A HN 0.383 nan 8.150 nan 0.000 0.456 134 K N -2.191 118.130 120.400 -0.132 0.000 2.103 134 K HA -0.076 4.245 4.320 0.002 0.000 0.204 134 K C 1.790 178.316 176.600 -0.122 0.000 1.052 134 K CA 1.218 57.422 56.287 -0.139 0.000 0.945 134 K CB -0.254 32.189 32.500 -0.094 0.000 0.722 134 K HN 0.408 nan 8.250 nan 0.000 0.443 135 F N 1.198 121.018 119.950 -0.218 0.000 2.234 135 F HA -0.009 4.519 4.527 0.001 0.000 0.299 135 F C 1.670 177.413 175.800 -0.094 0.000 1.087 135 F CA 1.448 59.346 58.000 -0.170 0.000 1.340 135 F CB -0.705 38.154 39.000 -0.234 0.000 1.031 135 F HN 0.051 nan 8.300 nan 0.000 0.500 136 G N 0.357 109.076 108.800 -0.135 0.000 2.770 136 G HA2 -0.267 3.694 3.960 0.002 0.000 0.212 136 G HA3 -0.267 3.694 3.960 0.002 0.000 0.212 136 G C 1.655 176.221 174.900 -0.558 0.000 1.357 136 G CA 0.749 45.772 45.100 -0.129 0.000 0.837 136 G HN 0.180 nan 8.290 nan 0.000 0.610 137 K N 1.093 120.832 120.400 -1.101 0.000 2.169 137 K HA -0.240 4.081 4.320 0.002 0.000 0.213 137 K C 2.079 178.240 176.600 -0.733 0.000 1.050 137 K CA 2.230 57.567 56.287 -1.584 0.000 0.935 137 K CB -0.568 31.218 32.500 -1.190 0.000 0.722 137 K HN 0.589 nan 8.250 nan 0.000 0.468 138 E N 0.355 120.272 120.200 -0.473 0.000 2.512 138 E HA -0.003 4.348 4.350 0.002 0.000 0.195 138 E C -0.244 176.197 176.600 -0.264 0.000 1.083 138 E CA -0.011 56.210 56.400 -0.298 0.000 0.873 138 E CB 0.061 29.628 29.700 -0.221 0.000 0.897 138 E HN 0.251 nan 8.360 nan 0.000 0.514 139 N N 0.752 119.276 118.700 -0.293 0.000 2.406 139 N HA 0.078 4.819 4.740 0.002 0.000 0.283 139 N C -1.278 174.204 175.510 -0.047 0.000 1.074 139 N CA -0.627 52.298 53.050 -0.208 0.000 0.916 139 N CB 1.789 40.044 38.487 -0.387 0.000 1.639 139 N HN -0.031 nan 8.380 nan 0.000 0.485 140 L N 2.941 124.203 121.223 0.064 0.000 2.652 140 L HA 0.256 4.597 4.340 0.002 0.000 0.284 140 L C -0.689 176.269 176.870 0.147 0.000 1.204 140 L CA 1.051 56.014 54.840 0.204 0.000 1.105 140 L CB -0.906 41.225 42.059 0.119 0.000 1.393 140 L HN 0.493 nan 8.230 nan 0.000 0.452 141 M N 3.230 122.973 119.600 0.240 0.000 2.371 141 M HA 0.281 4.762 4.480 0.002 0.000 0.287 141 M C 0.373 176.829 176.300 0.261 0.000 1.149 141 M CA -0.224 55.138 55.300 0.105 0.000 0.929 141 M CB 2.473 35.058 32.600 -0.025 0.000 1.683 141 M HN 0.463 nan 8.290 nan 0.000 0.470 142 T N -1.684 112.905 114.554 0.059 0.000 3.041 142 T HA 0.418 4.769 4.350 0.002 0.000 0.276 142 T C 0.331 175.039 174.700 0.014 0.000 0.948 142 T CA -0.260 61.940 62.100 0.167 0.000 0.885 142 T CB 0.572 69.507 68.868 0.112 0.000 1.175 142 T HN 0.643 nan 8.240 nan 0.000 0.529 143 R N 0.274 120.578 120.500 -0.326 0.000 2.574 143 R HA 0.686 5.027 4.340 0.002 0.000 0.288 143 R C -1.930 174.034 176.300 -0.561 0.000 1.004 143 R CA -0.567 55.386 56.100 -0.246 0.000 0.895 143 R CB 1.723 31.974 30.300 -0.082 0.000 1.191 143 R HN 0.185 nan 8.270 nan 0.000 0.444 144 F N 2.391 122.436 119.950 0.158 0.000 2.588 144 F HA 0.574 5.102 4.527 0.001 0.000 0.314 144 F C -0.387 175.507 175.800 0.155 0.000 1.069 144 F CA -1.062 57.026 58.000 0.147 0.000 0.931 144 F CB 1.508 40.582 39.000 0.123 0.000 1.260 144 F HN 0.159 nan 8.300 nan 0.000 0.465 145 I N 1.212 121.948 120.570 0.276 0.000 2.498 145 I HA 0.252 4.423 4.170 0.002 0.000 0.290 145 I C -0.683 175.522 176.117 0.146 0.000 1.032 145 I CA -0.860 60.509 61.300 0.115 0.000 1.073 145 I CB 2.047 40.054 38.000 0.013 0.000 1.251 145 I HN 0.586 nan 8.210 nan 0.000 0.426 146 E N 5.757 126.020 120.200 0.105 0.000 2.173 146 E HA 0.209 4.560 4.350 0.002 0.000 0.249 146 E C -0.833 175.766 176.600 -0.001 0.000 0.923 146 E CA -0.563 55.888 56.400 0.085 0.000 0.754 146 E CB 0.641 30.439 29.700 0.162 0.000 1.177 146 E HN 0.353 nan 8.360 nan 0.000 0.430 147 E N 4.111 124.308 120.200 -0.006 0.000 2.383 147 E HA 0.096 4.447 4.350 0.002 0.000 0.257 147 E C -2.181 174.369 176.600 -0.083 0.000 1.079 147 E CA -1.639 54.731 56.400 -0.049 0.000 0.934 147 E CB 0.322 30.006 29.700 -0.026 0.000 0.978 147 E HN 0.421 nan 8.360 nan 0.000 0.462 148 P HA -0.078 nan 4.420 nan 0.000 0.266 148 P C 0.803 178.016 177.300 -0.145 0.000 1.186 148 P CA 0.151 63.156 63.100 -0.158 0.000 0.767 148 P CB 0.465 32.010 31.700 -0.259 0.000 0.820 149 R N 2.435 122.872 120.500 -0.105 0.000 2.371 149 R HA -0.195 4.146 4.340 0.002 0.000 0.226 149 R C 1.139 177.387 176.300 -0.087 0.000 1.132 149 R CA 1.439 57.491 56.100 -0.079 0.000 1.027 149 R CB -0.049 30.216 30.300 -0.059 0.000 0.848 149 R HN 0.538 nan 8.270 nan 0.000 0.479 150 E N 0.140 120.255 120.200 -0.142 0.000 1.998 150 E HA -0.104 4.247 4.350 0.002 0.000 0.195 150 E C 0.385 176.954 176.600 -0.052 0.000 0.994 150 E CA 1.276 57.610 56.400 -0.110 0.000 0.835 150 E CB -0.014 29.585 29.700 -0.167 0.000 0.786 150 E HN 0.482 nan 8.360 nan 0.000 0.467 151 N N 0.105 118.766 118.700 -0.064 0.000 2.776 151 N HA 0.252 4.993 4.740 0.002 0.000 0.319 151 N C -2.216 173.293 175.510 -0.002 0.000 1.316 151 N CA -1.260 51.808 53.050 0.031 0.000 0.890 151 N CB 0.086 38.678 38.487 0.175 0.000 1.165 151 N HN -0.097 nan 8.380 nan 0.000 0.596 161 F N 0.346 120.304 119.950 0.014 0.000 2.872 161 F HA 0.395 4.923 4.527 0.002 0.000 0.365 161 F C 0.545 176.356 175.800 0.018 0.000 1.296 161 F CA -0.780 57.228 58.000 0.013 0.000 1.199 161 F CB 1.489 40.496 39.000 0.010 0.000 1.687 161 F HN 0.077 nan 8.300 nan 0.000 0.604 162 K N 0.925 121.383 120.400 0.097 0.000 2.577 162 K HA 0.282 4.604 4.320 0.002 0.000 0.210 162 K C 0.267 176.914 176.600 0.077 0.000 1.048 162 K CA -0.245 56.090 56.287 0.080 0.000 1.188 162 K CB -0.086 32.438 32.500 0.040 0.000 0.910 162 K HN 0.162 nan 8.250 nan 0.000 0.483 163 R N 0.283 120.842 120.500 0.099 0.000 2.903 163 R HA 0.109 4.450 4.340 0.002 0.000 0.315 163 R C 0.449 176.797 176.300 0.081 0.000 1.219 163 R CA 0.612 56.764 56.100 0.087 0.000 0.977 163 R CB -0.265 30.087 30.300 0.087 0.000 1.042 163 R HN 0.494 nan 8.270 nan 0.000 0.466 164 G N 0.556 109.396 108.800 0.067 0.000 3.100 164 G HA2 0.120 4.081 3.960 0.002 0.000 0.174 164 G HA3 0.120 4.081 3.960 0.002 0.000 0.174 164 G C 0.150 175.070 174.900 0.032 0.000 1.136 164 G CA -0.646 44.488 45.100 0.057 0.000 0.881 164 G HN 0.333 nan 8.290 nan 0.000 0.616 165 R N 0.742 121.249 120.500 0.011 0.000 2.154 165 R HA -0.080 4.261 4.340 0.002 0.000 0.236 165 R C 2.152 178.445 176.300 -0.011 0.000 1.121 165 R CA 2.487 58.577 56.100 -0.016 0.000 0.915 165 R CB -0.815 29.474 30.300 -0.019 0.000 0.856 165 R HN 0.513 nan 8.270 nan 0.000 0.431 166 D N -0.256 120.144 120.400 0.001 0.000 2.108 166 D HA -0.106 4.535 4.640 0.002 0.000 0.190 166 D C 0.635 176.946 176.300 0.019 0.000 0.995 166 D CA 1.679 55.681 54.000 0.003 0.000 0.834 166 D CB -0.749 40.056 40.800 0.009 0.000 0.967 166 D HN 0.231 nan 8.370 nan 0.000 0.446 167 T N 1.125 115.704 114.554 0.042 0.000 4.508 167 T HA 0.494 4.845 4.350 0.002 0.000 0.232 167 T C 0.486 175.252 174.700 0.111 0.000 1.027 167 T CA -0.121 62.028 62.100 0.081 0.000 0.999 167 T CB -0.133 68.778 68.868 0.073 0.000 1.402 167 T HN 0.200 nan 8.240 nan 0.000 1.003 168 G N -0.756 108.095 108.800 0.085 0.000 3.086 168 G HA2 0.627 4.588 3.960 0.002 0.000 0.282 168 G HA3 0.627 4.588 3.960 0.002 0.000 0.282 168 G C 0.485 175.367 174.900 -0.030 0.000 1.343 168 G CA -0.212 44.939 45.100 0.086 0.000 0.895 168 G HN 0.552 nan 8.290 nan 0.000 0.557 169 G N -1.870 106.898 108.800 -0.053 0.000 2.238 169 G HA2 0.014 3.975 3.960 0.002 0.000 0.217 169 G HA3 0.014 3.975 3.960 0.002 0.000 0.217 169 G C 0.189 174.975 174.900 -0.190 0.000 0.996 169 G CA 0.452 45.379 45.100 -0.289 0.000 0.632 169 G HN 1.750 nan 8.290 nan 0.000 0.503 170 F N -1.004 118.985 119.950 0.065 0.000 2.672 170 F HA 0.586 5.114 4.527 0.002 0.000 0.311 170 F C 0.331 176.219 175.800 0.148 0.000 1.113 170 F CA -1.733 56.313 58.000 0.077 0.000 0.996 170 F CB 0.290 39.283 39.000 -0.012 0.000 1.286 170 F HN 0.156 nan 8.300 nan 0.000 0.441 171 H N 1.753 120.931 119.070 0.181 0.000 3.077 171 H HA 0.109 4.666 4.556 0.002 0.000 0.361 171 H C -0.155 175.145 175.328 -0.047 0.000 1.195 171 H CA -0.144 55.934 56.048 0.051 0.000 1.389 171 H CB 0.702 30.482 29.762 0.030 0.000 1.323 171 H HN 0.522 nan 8.280 nan 0.000 0.606 172 R N 0.417 120.938 120.500 0.034 0.000 2.799 172 R HA 0.396 4.737 4.340 0.002 0.000 0.270 172 R C -1.285 174.896 176.300 -0.198 0.000 1.010 172 R CA -1.121 54.921 56.100 -0.096 0.000 0.916 172 R CB 1.955 32.186 30.300 -0.116 0.000 1.228 172 R HN 0.518 nan 8.270 nan 0.000 0.469 173 R N 1.151 121.507 120.500 -0.240 0.000 2.393 173 R HA 0.305 4.646 4.340 0.002 0.000 0.310 173 R C -1.086 174.830 176.300 -0.640 0.000 0.968 173 R CA -0.264 55.591 56.100 -0.408 0.000 0.867 173 R CB 1.210 31.358 30.300 -0.253 0.000 1.124 173 R HN 0.461 nan 8.270 nan 0.000 0.450 174 E N 3.187 122.736 120.200 -1.085 0.000 2.195 174 E HA 0.280 4.631 4.350 0.002 0.000 0.271 174 E C -1.035 174.818 176.600 -1.244 0.000 0.923 174 E CA -0.528 55.074 56.400 -1.330 0.000 0.790 174 E CB 1.892 29.999 29.700 -2.655 0.000 1.155 174 E HN 0.509 nan 8.360 nan 0.000 0.402 175 Y N 0.036 120.186 120.300 -0.250 0.000 2.331 175 Y HA 0.257 4.808 4.550 0.002 0.000 0.326 175 Y C -0.158 175.888 175.900 0.243 0.000 1.020 175 Y CA -0.614 57.542 58.100 0.094 0.000 1.136 175 Y CB 2.048 40.644 38.460 0.226 0.000 1.157 175 Y HN 0.187 nan 8.280 nan 0.000 0.444 176 S N 4.855 120.841 115.700 0.476 0.000 2.519 176 S HA 0.722 5.193 4.470 0.002 0.000 0.309 176 S C -0.745 174.067 174.600 0.353 0.000 1.100 176 S CA -0.563 57.870 58.200 0.388 0.000 1.059 176 S CB 0.802 64.231 63.200 0.381 0.000 1.008 176 S HN 0.476 nan 8.310 nan 0.000 0.478 177 I N 1.877 122.654 120.570 0.345 0.000 2.608 177 I HA 0.724 4.895 4.170 0.002 0.000 0.295 177 I C 0.299 176.673 176.117 0.428 0.000 1.049 177 I CA -0.521 61.024 61.300 0.407 0.000 1.063 177 I CB 2.418 40.721 38.000 0.504 0.000 1.248 177 I HN 0.724 nan 8.210 nan 0.000 0.424 178 G N 4.033 113.086 108.800 0.422 0.000 2.638 178 G HA2 0.630 4.591 3.960 0.002 0.000 0.302 178 G HA3 0.630 4.591 3.960 0.002 0.000 0.302 178 G C -1.859 173.370 174.900 0.548 0.000 1.365 178 G CA -0.570 44.681 45.100 0.253 0.000 0.987 178 G HN 0.757 nan 8.290 nan 0.000 0.495 179 W N 2.085 123.401 121.300 0.026 0.000 2.036 179 W HA 0.495 5.156 4.660 0.001 0.000 0.294 179 W C -0.750 175.776 176.519 0.012 0.000 0.948 179 W CA -1.295 56.062 57.345 0.019 0.000 1.774 179 W CB 0.682 30.150 29.460 0.012 0.000 1.950 179 W HN 0.265 nan 8.180 nan 0.000 0.384 180 V N 3.822 123.862 119.914 0.211 0.000 2.415 180 V HA 0.530 4.651 4.120 0.002 0.000 0.267 180 V C 1.206 177.375 176.094 0.125 0.000 1.042 180 V CA 1.495 63.866 62.300 0.117 0.000 1.000 180 V CB 0.031 31.889 31.823 0.058 0.000 1.015 180 V HN 0.891 nan 8.190 nan 0.000 0.478 181 G N 5.714 114.587 108.800 0.121 0.000 2.528 181 G HA2 -0.279 3.682 3.960 0.002 0.000 0.262 181 G HA3 -0.279 3.682 3.960 0.002 0.000 0.262 181 G C 0.295 175.251 174.900 0.093 0.000 1.200 181 G CA 0.441 45.595 45.100 0.090 0.000 0.951 181 G HN 0.652 nan 8.290 nan 0.000 0.566 182 D N 1.082 121.518 120.400 0.059 0.000 2.317 182 D HA 0.219 4.860 4.640 0.002 0.000 0.211 182 D C 1.261 177.587 176.300 0.044 0.000 0.966 182 D CA 1.170 55.194 54.000 0.039 0.000 0.876 182 D CB 0.151 40.965 40.800 0.023 0.000 0.927 182 D HN 0.632 nan 8.370 nan 0.000 0.519 183 E N 0.228 120.466 120.200 0.064 0.000 2.383 183 E HA 0.309 4.660 4.350 0.002 0.000 0.264 183 E C -1.068 175.596 176.600 0.107 0.000 1.050 183 E CA -0.231 56.211 56.400 0.070 0.000 0.896 183 E CB 0.765 30.505 29.700 0.067 0.000 0.982 183 E HN -0.255 nan 8.360 nan 0.000 0.424 184 V N 3.589 123.558 119.914 0.092 0.000 2.932 184 V HA 0.419 4.540 4.120 0.002 0.000 0.307 184 V C -0.986 175.174 176.094 0.111 0.000 1.147 184 V CA -0.890 61.485 62.300 0.125 0.000 0.951 184 V CB 2.248 34.104 31.823 0.054 0.000 1.031 184 V HN 0.692 nan 8.190 nan 0.000 0.426 185 K N 2.433 122.923 120.400 0.149 0.000 2.469 185 K HA 0.891 5.212 4.320 0.002 0.000 0.254 185 K C -1.822 174.879 176.600 0.167 0.000 0.939 185 K CA -0.810 55.554 56.287 0.130 0.000 0.812 185 K CB 2.974 35.540 32.500 0.110 0.000 1.301 185 K HN 0.372 nan 8.250 nan 0.000 0.433 186 V N 1.345 121.356 119.914 0.160 0.000 2.686 186 V HA 0.407 4.528 4.120 0.002 0.000 0.306 186 V C -0.910 175.312 176.094 0.213 0.000 1.065 186 V CA -0.756 61.672 62.300 0.214 0.000 0.894 186 V CB 2.267 34.221 31.823 0.219 0.000 1.004 186 V HN 0.819 nan 8.190 nan 0.000 0.424 187 T N 4.504 119.210 114.554 0.254 0.000 2.792 187 T HA 0.567 4.918 4.350 0.002 0.000 0.280 187 T C -0.570 174.353 174.700 0.372 0.000 0.990 187 T CA -0.565 61.684 62.100 0.250 0.000 0.960 187 T CB 1.052 70.028 68.868 0.179 0.000 0.939 187 T HN 0.906 nan 8.240 nan 0.000 0.439 188 E N 2.645 123.020 120.200 0.292 0.000 2.288 188 E HA 0.740 5.091 4.350 0.002 0.000 0.268 188 E C -1.035 175.698 176.600 0.221 0.000 0.885 188 E CA -1.190 55.268 56.400 0.097 0.000 0.767 188 E CB 2.207 31.810 29.700 -0.161 0.000 1.220 188 E HN 0.750 nan 8.360 nan 0.000 0.427 189 W N 0.830 122.011 121.300 -0.198 0.000 2.962 189 W HA 0.668 5.329 4.660 0.002 0.000 0.405 189 W C -1.885 174.550 176.519 -0.141 0.000 1.121 189 W CA -1.012 56.260 57.345 -0.122 0.000 1.164 189 W CB 0.593 30.008 29.460 -0.075 0.000 1.489 189 W HN 0.519 nan 8.180 nan 0.000 0.599 190 C N 2.615 121.895 119.300 -0.034 0.000 2.298 190 C HA 0.466 4.927 4.460 0.002 0.000 0.323 190 C C -0.364 174.590 174.990 -0.060 0.000 1.284 190 C CA -0.333 58.589 59.018 -0.160 0.000 1.577 190 C CB -0.310 27.404 27.740 -0.043 0.000 2.249 190 C HN 0.464 nan 8.230 nan 0.000 0.497 191 N N 3.791 122.354 118.700 -0.228 0.000 2.501 191 N HA 0.390 5.131 4.740 0.002 0.000 0.245 191 N C -2.693 172.765 175.510 -0.087 0.000 0.974 191 N CA -1.260 51.725 53.050 -0.109 0.000 0.941 191 N CB 0.876 39.198 38.487 -0.275 0.000 1.122 191 N HN 0.332 nan 8.380 nan 0.000 0.507 192 P HA -0.144 nan 4.420 nan 0.000 0.264 192 P C 0.621 177.963 177.300 0.070 0.000 1.156 192 P CA 0.402 63.530 63.100 0.047 0.000 0.756 192 P CB 0.553 32.303 31.700 0.085 0.000 0.764 193 S N 2.314 118.102 115.700 0.147 0.000 2.413 193 S HA -0.241 4.230 4.470 0.002 0.000 0.237 193 S C 1.430 176.101 174.600 0.119 0.000 1.044 193 S CA 1.835 60.135 58.200 0.168 0.000 1.024 193 S CB -0.675 62.743 63.200 0.362 0.000 0.829 193 S HN 0.720 nan 8.310 nan 0.000 0.475 194 c N 0.517 119.180 118.600 0.105 0.000 2.791 194 c HA 0.534 5.105 4.570 0.002 0.000 0.270 194 c C 1.155 175.307 174.090 0.103 0.000 1.257 194 c CA -1.161 55.221 56.329 0.088 0.000 1.699 194 c CB -1.575 40.973 42.510 0.063 0.000 1.904 194 c HN 0.278 nan 8.230 nan 0.000 0.603 195 S N 2.638 118.398 115.700 0.099 0.000 2.624 195 S HA 0.435 4.906 4.470 0.002 0.000 0.263 195 S C -2.022 172.608 174.600 0.049 0.000 1.287 195 S CA -0.191 58.096 58.200 0.145 0.000 0.990 195 S CB 0.726 63.901 63.200 -0.043 0.000 0.950 195 S HN 0.301 nan 8.310 nan 0.000 0.561 196 P HA 0.380 nan 4.420 nan 0.000 0.329 196 P C -0.845 176.420 177.300 -0.058 0.000 1.319 196 P CA -0.491 62.651 63.100 0.070 0.000 0.742 196 P CB 0.256 32.050 31.700 0.156 0.000 1.564 197 I N -3.133 117.416 120.570 -0.034 0.000 2.563 197 I HA 0.477 4.648 4.170 0.002 0.000 0.285 197 I C -1.391 174.685 176.117 -0.068 0.000 1.123 197 I CA -0.630 60.617 61.300 -0.089 0.000 1.059 197 I CB 0.625 38.566 38.000 -0.100 0.000 1.229 197 I HN 0.286 nan 8.210 nan 0.000 0.442 198 T N 1.271 115.807 114.554 -0.030 0.000 2.909 198 T HA 0.704 5.055 4.350 0.002 0.000 0.299 198 T C 0.927 175.630 174.700 0.005 0.000 1.073 198 T CA -0.163 61.934 62.100 -0.005 0.000 0.999 198 T CB 2.162 71.063 68.868 0.056 0.000 1.098 198 T HN 0.817 nan 8.240 nan 0.000 0.477 199 A N 1.035 123.845 122.820 -0.017 0.000 2.285 199 A HA 0.407 4.728 4.320 0.002 0.000 0.214 199 A C 1.321 178.921 177.584 0.028 0.000 1.188 199 A CA 0.829 52.858 52.037 -0.013 0.000 0.707 199 A CB -1.221 17.759 19.000 -0.033 0.000 0.771 199 A HN 1.383 nan 8.150 nan 0.000 0.488 200 A N -0.241 122.613 122.820 0.056 0.000 2.301 200 A HA 0.631 4.952 4.320 0.002 0.000 0.298 200 A C 0.452 178.119 177.584 0.138 0.000 1.185 200 A CA 0.164 52.251 52.037 0.083 0.000 0.830 200 A CB 0.288 19.346 19.000 0.097 0.000 1.112 200 A HN 1.203 nan 8.150 nan 0.000 0.508 201 A N 3.686 126.579 122.820 0.121 0.000 2.391 201 A HA 0.619 4.940 4.320 0.002 0.000 0.316 201 A C 0.338 177.957 177.584 0.059 0.000 1.381 201 A CA -0.322 51.806 52.037 0.152 0.000 0.998 201 A CB -0.093 18.945 19.000 0.064 0.000 1.147 201 A HN 0.819 nan 8.150 nan 0.000 0.545 202 R N 0.599 121.224 120.500 0.208 0.000 2.771 202 R HA 0.581 4.922 4.340 0.002 0.000 0.274 202 R C -0.416 176.065 176.300 0.301 0.000 0.987 202 R CA -0.736 55.502 56.100 0.230 0.000 0.908 202 R CB 2.069 32.693 30.300 0.540 0.000 1.213 202 R HN 0.720 nan 8.270 nan 0.000 0.468 203 R N 2.291 122.897 120.500 0.176 0.000 2.265 203 R HA 0.368 4.710 4.340 0.002 0.000 0.328 203 R C -1.007 175.579 176.300 0.476 0.000 0.969 203 R CA -0.317 55.917 56.100 0.223 0.000 0.832 203 R CB 0.481 30.735 30.300 -0.076 0.000 1.139 203 R HN 0.317 nan 8.270 nan 0.000 0.457 204 F N 1.674 121.691 119.950 0.111 0.000 2.411 204 F HA 0.326 4.854 4.527 0.001 0.000 0.324 204 F C 1.411 177.240 175.800 0.048 0.000 1.086 204 F CA -0.939 57.103 58.000 0.070 0.000 1.028 204 F CB 1.235 40.285 39.000 0.083 0.000 1.284 204 F HN 0.609 nan 8.300 nan 0.000 0.501 205 E N -0.479 119.844 120.200 0.204 0.000 2.101 205 E HA 0.194 4.545 4.350 0.002 0.000 0.194 205 E C -0.569 176.106 176.600 0.126 0.000 0.950 205 E CA 0.579 57.051 56.400 0.120 0.000 0.917 205 E CB 0.429 30.167 29.700 0.063 0.000 0.963 205 E HN 0.385 nan 8.360 nan 0.000 0.476 206 C N 1.320 120.699 119.300 0.132 0.000 2.544 206 C HA 0.017 4.478 4.460 0.002 0.000 0.390 206 C C 1.204 176.272 174.990 0.130 0.000 0.793 206 C CA 0.026 59.122 59.018 0.131 0.000 1.129 206 C CB -0.890 26.927 27.740 0.129 0.000 1.382 206 C HN 0.695 nan 8.230 nan 0.000 0.578 207 T N -2.283 112.325 114.554 0.089 0.000 2.995 207 T HA -0.035 4.316 4.350 0.002 0.000 0.269 207 T C 0.815 175.404 174.700 -0.186 0.000 1.091 207 T CA 1.281 63.395 62.100 0.025 0.000 1.128 207 T CB -0.405 68.486 68.868 0.038 0.000 0.891 207 T HN 1.285 nan 8.240 nan 0.000 0.492 208 c N 2.916 121.430 118.600 -0.143 0.000 2.185 208 c HA 0.543 5.114 4.570 0.002 0.000 0.357 208 c C 1.456 175.450 174.090 -0.160 0.000 1.053 208 c CA -1.531 54.649 56.329 -0.248 0.000 1.552 208 c CB -1.547 40.903 42.510 -0.100 0.000 1.679 208 c HN 0.450 nan 8.230 nan 0.000 0.453 209 H N 1.777 120.866 119.070 0.031 0.000 2.535 209 H HA -0.242 4.315 4.556 0.002 0.000 0.295 209 H C 1.882 177.223 175.328 0.022 0.000 1.085 209 H CA 2.032 58.097 56.048 0.027 0.000 1.181 209 H CB -0.423 29.351 29.762 0.019 0.000 1.341 209 H HN 0.909 nan 8.280 nan 0.000 0.590 210 Q N 0.054 119.884 119.800 0.050 0.000 2.187 210 Q HA 0.003 4.344 4.340 0.002 0.000 0.199 210 Q C 1.271 177.284 176.000 0.021 0.000 0.957 210 Q CA 0.389 56.203 55.803 0.018 0.000 0.857 210 Q CB -0.191 28.523 28.738 -0.041 0.000 0.929 210 Q HN 0.215 nan 8.270 nan 0.000 0.453 211 C N 3.025 122.354 119.300 0.048 0.000 2.824 211 C HA 0.030 4.491 4.460 0.002 0.000 0.395 211 C C -1.460 173.617 174.990 0.144 0.000 1.240 211 C CA -0.877 58.205 59.018 0.106 0.000 1.892 211 C CB -0.185 27.649 27.740 0.157 0.000 2.683 211 C HN 0.465 nan 8.230 nan 0.000 0.691 212 P HA 0.240 nan 4.420 nan 0.000 0.288 212 P C 0.366 177.893 177.300 0.377 0.000 1.291 212 P CA -0.195 63.029 63.100 0.206 0.000 0.766 212 P CB 0.303 31.973 31.700 -0.050 0.000 1.242 213 V N -2.443 117.646 119.914 0.291 0.000 2.870 213 V HA 0.158 4.279 4.120 0.002 0.000 0.232 213 V C 0.460 176.771 176.094 0.362 0.000 1.161 213 V CA 1.104 63.558 62.300 0.256 0.000 1.204 213 V CB -0.382 31.519 31.823 0.130 0.000 1.003 213 V HN 0.447 nan 8.190 nan 0.000 0.499 214 T N 0.791 115.509 114.554 0.274 0.000 2.937 214 T HA 0.435 4.786 4.350 0.002 0.000 0.297 214 T C -0.966 173.795 174.700 0.102 0.000 0.991 214 T CA -0.195 62.067 62.100 0.270 0.000 0.990 214 T CB 1.635 70.584 68.868 0.136 0.000 0.991 214 T HN 0.478 nan 8.240 nan 0.000 0.440 215 C N 3.588 122.961 119.300 0.121 0.000 2.366 215 C HA 0.600 5.061 4.460 0.002 0.000 0.345 215 C C 2.359 177.372 174.990 0.039 0.000 1.209 215 C CA 0.155 59.151 59.018 -0.037 0.000 2.050 215 C CB 0.315 27.987 27.740 -0.115 0.000 2.359 215 C HN 1.084 nan 8.230 nan 0.000 0.527 216 S N 2.911 118.613 115.700 0.003 0.000 2.406 216 S HA -0.277 4.194 4.470 0.002 0.000 0.242 216 S C 1.331 175.951 174.600 0.034 0.000 1.079 216 S CA 2.388 60.597 58.200 0.015 0.000 1.133 216 S CB -0.538 62.663 63.200 0.001 0.000 1.005 216 S HN 0.920 nan 8.310 nan 0.000 0.443 217 E N 1.337 121.560 120.200 0.038 0.000 2.031 217 E HA -0.104 4.247 4.350 0.002 0.000 0.193 217 E C 2.616 179.254 176.600 0.063 0.000 0.994 217 E CA 1.332 57.760 56.400 0.046 0.000 0.800 217 E CB -1.414 28.305 29.700 0.031 0.000 0.752 217 E HN 0.736 nan 8.360 nan 0.000 0.447 218 C N 1.596 120.952 119.300 0.093 0.000 2.391 218 C HA -0.138 4.323 4.460 0.002 0.000 0.276 218 C C 1.513 176.555 174.990 0.087 0.000 1.217 218 C CA 0.141 59.225 59.018 0.110 0.000 1.766 218 C CB -1.210 26.638 27.740 0.179 0.000 2.046 218 C HN 0.403 nan 8.230 nan 0.000 0.475 219 E N -0.116 120.130 120.200 0.076 0.000 2.447 219 E HA 0.098 4.449 4.350 0.002 0.000 0.259 219 E C 0.894 177.526 176.600 0.054 0.000 1.196 219 E CA 0.136 56.572 56.400 0.059 0.000 0.995 219 E CB 0.231 29.959 29.700 0.047 0.000 0.974 219 E HN 0.201 nan 8.360 nan 0.000 0.465 220 R N -0.503 120.024 120.500 0.046 0.000 3.870 220 R HA -0.167 4.174 4.340 0.002 0.000 0.463 220 R C -0.887 175.442 176.300 0.049 0.000 0.790 220 R CA 1.327 57.453 56.100 0.044 0.000 1.576 220 R CB -2.058 28.267 30.300 0.043 0.000 2.233 220 R HN 0.567 nan 8.270 nan 0.000 0.463 221 D N 1.897 122.332 120.400 0.057 0.000 2.339 221 D HA 0.347 4.988 4.640 0.002 0.000 0.256 221 D C 0.891 177.222 176.300 0.052 0.000 1.214 221 D CA 0.673 54.710 54.000 0.062 0.000 0.877 221 D CB 1.022 41.868 40.800 0.077 0.000 1.111 221 D HN 0.389 nan 8.370 nan 0.000 0.478 222 T N 0.000 114.582 114.554 0.046 0.000 3.816 222 T HA 0.000 4.351 4.350 0.002 0.000 0.228 222 T CA 0.000 62.121 62.100 0.035 0.000 1.349 222 T CB 0.000 68.886 68.868 0.031 0.000 0.612 222 T HN 0.000 nan 8.240 nan 0.000 0.658