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 2p9s_1_E DATA FIRST_RESID 2 DATA SEQUENCE PAYHSSLMDP DTKLIGNMAL LPIRSQFKGP APRETKDTDI VDEAIYYFKA DATA SEQUENCE NVFFKNYEIK NEADRTLIYI TLYISECLKK LQKCNSKSQG EKEMYTLGIT DATA SEQUENCE NFPIPGEPGF PLNAIYAKPA NKQEDEVMRA YLQQLRQETG LRLCEKVFDP DATA SEQUENCE QNDKPSKWWT CFVKRQFMNK SLS 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 176.825 177.300 -0.791 0.000 1.155 2 P CA 0.000 62.978 63.100 -0.203 0.000 0.800 2 P CB 0.000 31.587 31.700 -0.188 0.000 0.726 3 A N -0.664 121.328 122.820 -1.381 0.000 2.429 3 A HA 0.443 4.762 4.320 -0.002 0.000 0.242 3 A C -0.845 176.228 177.584 -0.852 0.000 1.088 3 A CA 0.460 51.583 52.037 -1.522 0.000 0.784 3 A CB -0.471 17.923 19.000 -1.011 0.000 1.038 3 A HN 0.365 nan 8.150 nan 0.000 0.501 4 Y N -0.039 120.021 120.300 -0.400 0.000 2.320 4 Y HA 0.465 5.014 4.550 -0.002 0.000 0.334 4 Y C 0.358 176.025 175.900 -0.388 0.000 1.055 4 Y CA 0.190 58.017 58.100 -0.456 0.000 1.143 4 Y CB 1.139 39.005 38.460 -0.989 0.000 1.193 4 Y HN 0.696 nan 8.280 nan 0.000 0.477 5 H N -0.596 118.387 119.070 -0.145 0.000 2.567 5 H HA 0.381 4.936 4.556 -0.002 0.000 0.345 5 H C -0.296 175.086 175.328 0.091 0.000 1.169 5 H CA -0.968 55.090 56.048 0.016 0.000 1.227 5 H CB 1.551 31.282 29.762 -0.052 0.000 1.607 5 H HN 0.544 nan 8.280 nan 0.000 0.534 6 S N 0.232 116.100 115.700 0.280 0.000 2.564 6 S HA 0.136 4.604 4.470 -0.002 0.000 0.278 6 S C 0.655 175.386 174.600 0.218 0.000 1.333 6 S CA -0.080 58.283 58.200 0.271 0.000 1.048 6 S CB 0.138 63.477 63.200 0.232 0.000 0.900 6 S HN 0.730 nan 8.310 nan 0.000 0.505 7 S N 4.271 120.093 115.700 0.204 0.000 2.663 7 S HA 0.291 4.760 4.470 -0.002 0.000 0.243 7 S C 0.629 175.296 174.600 0.111 0.000 1.009 7 S CA -0.511 57.776 58.200 0.144 0.000 0.988 7 S CB -0.301 62.985 63.200 0.143 0.000 0.896 7 S HN 0.692 nan 8.310 nan 0.000 0.502 8 L N 0.947 122.240 121.223 0.118 0.000 2.653 8 L HA 0.461 4.800 4.340 -0.002 0.000 0.231 8 L C 0.504 177.421 176.870 0.079 0.000 1.153 8 L CA -0.102 54.793 54.840 0.092 0.000 0.933 8 L CB -0.169 41.951 42.059 0.101 0.000 1.175 8 L HN 0.372 nan 8.230 nan 0.000 0.473 9 M N 0.765 120.412 119.600 0.078 0.000 2.105 9 M HA 0.254 4.733 4.480 -0.002 0.000 0.350 9 M C -0.619 175.707 176.300 0.043 0.000 1.308 9 M CA 0.364 55.701 55.300 0.061 0.000 1.108 9 M CB 0.352 32.989 32.600 0.063 0.000 1.622 9 M HN -0.054 nan 8.290 nan 0.000 0.468 10 D N 5.645 126.065 120.400 0.034 0.000 2.299 10 D HA 0.380 5.018 4.640 -0.002 0.000 0.243 10 D C -2.048 174.262 176.300 0.017 0.000 0.982 10 D CA -1.259 52.755 54.000 0.024 0.000 0.924 10 D CB 1.945 42.758 40.800 0.022 0.000 1.238 10 D HN 0.350 nan 8.370 nan 0.000 0.484 11 P HA -0.032 nan 4.420 nan 0.000 0.229 11 P C 0.501 177.803 177.300 0.004 0.000 1.160 11 P CA 0.788 63.892 63.100 0.007 0.000 0.777 11 P CB 0.257 31.960 31.700 0.006 0.000 0.814 12 D N -2.044 118.359 120.400 0.005 0.000 2.388 12 D HA 0.015 4.653 4.640 -0.002 0.000 0.221 12 D C -0.365 175.935 176.300 -0.000 0.000 1.133 12 D CA 0.069 54.070 54.000 0.001 0.000 0.831 12 D CB -0.511 40.290 40.800 0.002 0.000 0.962 12 D HN -0.039 nan 8.370 nan 0.000 0.502 13 T N 1.809 116.364 114.554 0.002 0.000 2.780 13 T HA 0.175 4.523 4.350 -0.002 0.000 0.294 13 T C 0.465 175.156 174.700 -0.015 0.000 0.949 13 T CA -0.600 61.499 62.100 -0.001 0.000 1.074 13 T CB 1.669 70.544 68.868 0.012 0.000 0.910 13 T HN -0.054 nan 8.240 nan 0.000 0.501 14 K N 2.662 123.044 120.400 -0.031 0.000 2.180 14 K HA 0.471 4.790 4.320 -0.002 0.000 0.251 14 K C -0.067 176.495 176.600 -0.062 0.000 1.014 14 K CA -0.369 55.889 56.287 -0.048 0.000 0.913 14 K CB 0.661 33.122 32.500 -0.065 0.000 1.008 14 K HN 0.495 nan 8.250 nan 0.000 0.490 15 L N 1.247 122.430 121.223 -0.065 0.000 2.354 15 L HA 0.511 4.849 4.340 -0.002 0.000 0.264 15 L C -0.667 176.149 176.870 -0.090 0.000 1.008 15 L CA -1.312 53.487 54.840 -0.068 0.000 0.819 15 L CB 1.721 43.756 42.059 -0.040 0.000 1.339 15 L HN 0.407 nan 8.230 nan 0.000 0.420 16 I N 1.611 122.124 120.570 -0.095 0.000 2.476 16 I HA 0.688 4.856 4.170 -0.002 0.000 0.281 16 I C 0.416 176.506 176.117 -0.046 0.000 1.040 16 I CA 0.564 61.808 61.300 -0.093 0.000 1.094 16 I CB 0.737 38.644 38.000 -0.156 0.000 1.219 16 I HN 0.810 nan 8.210 nan 0.000 0.450 17 G N 6.615 115.393 108.800 -0.035 0.000 2.557 17 G HA2 -0.343 3.616 3.960 -0.002 0.000 0.292 17 G HA3 -0.343 3.616 3.960 -0.002 0.000 0.292 17 G C 0.275 175.165 174.900 -0.016 0.000 1.162 17 G CA 0.588 45.677 45.100 -0.018 0.000 0.964 17 G HN 1.310 nan 8.290 nan 0.000 0.541 18 N N 0.107 118.800 118.700 -0.012 0.000 2.377 18 N HA 0.355 5.093 4.740 -0.002 0.000 0.259 18 N C 0.208 175.692 175.510 -0.042 0.000 1.332 18 N CA 0.011 53.043 53.050 -0.030 0.000 0.877 18 N CB 0.138 38.602 38.487 -0.039 0.000 1.299 18 N HN 0.647 nan 8.380 nan 0.000 0.501 19 M N 0.614 120.212 119.600 -0.004 0.000 2.528 19 M HA 0.614 5.093 4.480 -0.002 0.000 0.318 19 M C -0.167 176.152 176.300 0.032 0.000 1.195 19 M CA -0.854 54.471 55.300 0.042 0.000 1.000 19 M CB 2.012 34.692 32.600 0.133 0.000 1.615 19 M HN 0.150 nan 8.290 nan 0.000 0.469 20 A N 2.107 124.970 122.820 0.071 0.000 2.276 20 A HA 0.445 4.763 4.320 -0.002 0.000 0.300 20 A C -0.575 177.020 177.584 0.017 0.000 1.235 20 A CA -0.529 51.534 52.037 0.043 0.000 0.867 20 A CB 0.103 19.149 19.000 0.076 0.000 1.137 20 A HN 0.723 nan 8.150 nan 0.000 0.527 21 L N 4.423 125.568 121.223 -0.130 0.000 2.391 21 L HA 0.261 4.600 4.340 -0.002 0.000 0.249 21 L C -0.563 176.228 176.870 -0.133 0.000 1.308 21 L CA -0.073 54.541 54.840 -0.376 0.000 1.209 21 L CB -0.969 40.849 42.059 -0.401 0.000 1.401 21 L HN 0.567 nan 8.230 nan 0.000 0.416 22 L N 4.437 125.711 121.223 0.086 0.000 2.436 22 L HA 0.425 4.764 4.340 -0.002 0.000 0.265 22 L C -1.808 175.166 176.870 0.174 0.000 1.168 22 L CA -1.684 53.239 54.840 0.137 0.000 0.815 22 L CB -0.017 42.146 42.059 0.173 0.000 1.109 22 L HN 0.327 nan 8.230 nan 0.000 0.462 23 P HA 0.306 nan 4.420 nan 0.000 0.271 23 P C -1.075 176.295 177.300 0.117 0.000 1.218 23 P CA -0.026 63.136 63.100 0.104 0.000 0.780 23 P CB 0.501 32.241 31.700 0.067 0.000 0.901 24 I N -1.686 118.951 120.570 0.112 0.000 2.644 24 I HA 0.514 4.682 4.170 -0.002 0.000 0.291 24 I C -0.646 175.523 176.117 0.086 0.000 1.180 24 I CA -1.387 59.971 61.300 0.097 0.000 1.040 24 I CB 2.590 40.649 38.000 0.097 0.000 1.255 24 I HN 0.028 nan 8.210 nan 0.000 0.422 25 R N 3.927 124.471 120.500 0.072 0.000 2.351 25 R HA 0.484 4.822 4.340 -0.002 0.000 0.321 25 R C -0.625 175.730 176.300 0.091 0.000 1.182 25 R CA 0.264 56.404 56.100 0.066 0.000 1.011 25 R CB 0.276 30.605 30.300 0.049 0.000 1.048 25 R HN 0.796 nan 8.270 nan 0.000 0.490 26 S N 1.469 117.232 115.700 0.104 0.000 2.550 26 S HA 0.177 4.646 4.470 -0.002 0.000 0.270 26 S C -0.438 174.222 174.600 0.100 0.000 1.145 26 S CA -0.736 57.559 58.200 0.158 0.000 0.852 26 S CB 1.789 65.142 63.200 0.254 0.000 1.119 26 S HN 0.589 nan 8.310 nan 0.000 0.465 27 Q N 1.727 121.544 119.800 0.029 0.000 2.204 27 Q HA 0.300 4.638 4.340 -0.002 0.000 0.209 27 Q C -1.053 174.803 176.000 -0.241 0.000 0.861 27 Q CA 0.253 55.978 55.803 -0.131 0.000 0.971 27 Q CB -0.034 28.566 28.738 -0.230 0.000 1.095 27 Q HN 0.585 nan 8.270 nan 0.000 0.486 28 F N 0.715 120.691 119.950 0.044 0.000 2.425 28 F HA 0.331 4.857 4.527 -0.002 0.000 0.331 28 F C 0.771 176.601 175.800 0.049 0.000 1.085 28 F CA -0.769 57.265 58.000 0.056 0.000 1.028 28 F CB 1.194 40.230 39.000 0.061 0.000 1.177 28 F HN -0.361 nan 8.300 nan 0.000 0.487 29 K N 1.271 121.808 120.400 0.229 0.000 2.185 29 K HA 0.740 5.059 4.320 -0.002 0.000 0.271 29 K C 0.021 176.705 176.600 0.141 0.000 1.013 29 K CA -0.520 55.854 56.287 0.145 0.000 0.943 29 K CB 1.233 33.797 32.500 0.106 0.000 0.998 29 K HN 0.874 nan 8.250 nan 0.000 0.468 30 G N 1.260 110.129 108.800 0.115 0.000 2.325 30 G HA2 0.080 4.039 3.960 -0.002 0.000 0.297 30 G HA3 0.080 4.039 3.960 -0.002 0.000 0.297 30 G C -2.617 172.350 174.900 0.112 0.000 1.448 30 G CA -0.893 44.279 45.100 0.119 0.000 0.838 30 G HN 0.368 nan 8.290 nan 0.000 0.579 31 P HA 0.197 nan 4.420 nan 0.000 0.239 31 P C 0.900 178.223 177.300 0.040 0.000 1.184 31 P CA 0.932 64.062 63.100 0.049 0.000 0.760 31 P CB 0.062 31.765 31.700 0.005 0.000 0.884 32 A N 1.816 124.720 122.820 0.141 0.000 2.524 32 A HA 0.334 4.653 4.320 -0.002 0.000 0.250 32 A C -1.959 175.673 177.584 0.081 0.000 1.078 32 A CA -0.918 51.213 52.037 0.157 0.000 0.761 32 A CB -0.956 18.202 19.000 0.264 0.000 1.012 32 A HN 0.126 nan 8.150 nan 0.000 0.500 33 P HA 0.119 nan 4.420 nan 0.000 0.270 33 P C 0.015 177.343 177.300 0.047 0.000 1.227 33 P CA -0.046 63.072 63.100 0.030 0.000 0.788 33 P CB 0.439 32.147 31.700 0.014 0.000 0.926 34 R N 1.010 121.531 120.500 0.035 0.000 2.582 34 R HA 0.252 4.590 4.340 -0.002 0.000 0.271 34 R C 0.305 176.627 176.300 0.036 0.000 1.078 34 R CA -0.289 55.833 56.100 0.036 0.000 1.127 34 R CB 0.310 30.625 30.300 0.026 0.000 1.038 34 R HN 0.448 nan 8.270 nan 0.000 0.500 35 E N 0.478 120.701 120.200 0.038 0.000 2.191 35 E HA 0.108 4.456 4.350 -0.002 0.000 0.278 35 E C 0.136 176.751 176.600 0.025 0.000 0.972 35 E CA -0.342 56.079 56.400 0.035 0.000 0.804 35 E CB 1.454 31.178 29.700 0.041 0.000 1.110 35 E HN 0.624 nan 8.360 nan 0.000 0.394 36 T N 1.083 115.651 114.554 0.022 0.000 2.990 36 T HA 0.226 4.575 4.350 -0.002 0.000 0.237 36 T C 0.411 175.119 174.700 0.013 0.000 1.009 36 T CA 0.087 62.196 62.100 0.016 0.000 1.195 36 T CB -0.223 68.654 68.868 0.014 0.000 0.885 36 T HN 0.280 nan 8.240 nan 0.000 0.424 37 K N 2.586 122.994 120.400 0.014 0.000 2.286 37 K HA 0.088 4.406 4.320 -0.002 0.000 0.256 37 K C 0.610 177.214 176.600 0.007 0.000 0.999 37 K CA 0.381 56.673 56.287 0.009 0.000 0.908 37 K CB 0.311 32.817 32.500 0.010 0.000 0.981 37 K HN 0.499 nan 8.250 nan 0.000 0.500 38 D N 0.068 120.467 120.400 -0.002 0.000 2.319 38 D HA -0.053 4.585 4.640 -0.002 0.000 0.230 38 D C -0.257 176.037 176.300 -0.011 0.000 1.094 38 D CA 0.158 54.155 54.000 -0.005 0.000 0.856 38 D CB -0.126 40.667 40.800 -0.011 0.000 0.915 38 D HN 0.501 nan 8.370 nan 0.000 0.517 39 T N -0.971 113.577 114.554 -0.009 0.000 3.011 39 T HA 0.414 4.763 4.350 -0.002 0.000 0.303 39 T C -0.866 173.839 174.700 0.008 0.000 0.997 39 T CA -0.991 61.100 62.100 -0.016 0.000 1.007 39 T CB 2.393 71.231 68.868 -0.050 0.000 1.017 39 T HN -0.040 nan 8.240 nan 0.000 0.443 40 D N 2.253 122.666 120.400 0.021 0.000 2.588 40 D HA 0.434 5.073 4.640 -0.002 0.000 0.268 40 D C 1.234 177.570 176.300 0.060 0.000 1.176 40 D CA -1.326 52.702 54.000 0.047 0.000 1.080 40 D CB 0.404 41.238 40.800 0.057 0.000 1.186 40 D HN 0.309 nan 8.370 nan 0.000 0.619 41 I N -0.182 120.440 120.570 0.086 0.000 2.493 41 I HA -0.144 4.025 4.170 -0.002 0.000 0.254 41 I C 1.604 177.778 176.117 0.094 0.000 1.160 41 I CA 1.115 62.480 61.300 0.109 0.000 1.445 41 I CB -0.005 38.077 38.000 0.138 0.000 1.086 41 I HN 0.329 nan 8.210 nan 0.000 0.433 42 V N 0.501 120.455 119.914 0.067 0.000 2.809 42 V HA -0.185 3.934 4.120 -0.002 0.000 0.256 42 V C 2.041 178.162 176.094 0.044 0.000 1.080 42 V CA 1.620 63.949 62.300 0.049 0.000 1.102 42 V CB -0.853 30.987 31.823 0.028 0.000 0.705 42 V HN 0.384 nan 8.190 nan 0.000 0.475 43 D N 0.049 120.470 120.400 0.034 0.000 2.123 43 D HA -0.122 4.517 4.640 -0.002 0.000 0.200 43 D C 2.180 178.487 176.300 0.012 0.000 0.976 43 D CA 1.072 55.079 54.000 0.011 0.000 0.831 43 D CB 0.015 40.800 40.800 -0.025 0.000 0.974 43 D HN 0.533 nan 8.370 nan 0.000 0.469 44 E N 1.067 121.280 120.200 0.021 0.000 2.023 44 E HA -0.174 4.174 4.350 -0.002 0.000 0.196 44 E C 2.186 178.869 176.600 0.138 0.000 1.003 44 E CA 1.048 57.461 56.400 0.022 0.000 0.809 44 E CB -0.119 29.699 29.700 0.196 0.000 0.755 44 E HN 0.145 nan 8.360 nan 0.000 0.449 45 A N 1.663 124.586 122.820 0.172 0.000 1.884 45 A HA -0.245 4.073 4.320 -0.002 0.000 0.219 45 A C 2.220 179.907 177.584 0.172 0.000 1.197 45 A CA 1.709 53.847 52.037 0.168 0.000 0.637 45 A CB -0.870 18.195 19.000 0.108 0.000 0.827 45 A HN 0.201 nan 8.150 nan 0.000 0.450 46 I N -2.299 118.345 120.570 0.124 0.000 2.394 46 I HA -0.204 3.964 4.170 -0.002 0.000 0.251 46 I C 2.490 178.729 176.117 0.204 0.000 1.136 46 I CA 1.601 62.991 61.300 0.150 0.000 1.425 46 I CB -0.517 37.528 38.000 0.074 0.000 1.079 46 I HN 0.556 nan 8.210 nan 0.000 0.425 47 Y N 1.542 121.817 120.300 -0.042 0.000 2.163 47 Y HA -0.271 4.277 4.550 -0.003 0.000 0.288 47 Y C 2.237 178.059 175.900 -0.129 0.000 1.136 47 Y CA 1.620 59.623 58.100 -0.163 0.000 1.147 47 Y CB -0.553 37.659 38.460 -0.414 0.000 0.987 47 Y HN 0.067 nan 8.280 nan 0.000 0.509 48 Y N -1.204 119.037 120.300 -0.099 0.000 2.519 48 Y HA -0.048 4.501 4.550 -0.001 0.000 0.287 48 Y C 2.115 177.923 175.900 -0.154 0.000 1.128 48 Y CA 0.197 58.151 58.100 -0.243 0.000 1.282 48 Y CB -1.257 37.157 38.460 -0.077 0.000 1.027 48 Y HN 0.232 nan 8.280 nan 0.000 0.551 49 F N 1.863 121.787 119.950 -0.044 0.000 2.041 49 F HA -0.423 4.102 4.527 -0.002 0.000 0.296 49 F C 2.151 177.795 175.800 -0.260 0.000 1.147 49 F CA 2.243 60.154 58.000 -0.150 0.000 1.214 49 F CB -0.479 38.472 39.000 -0.081 0.000 0.947 49 F HN -0.095 nan 8.300 nan 0.000 0.511 50 K N -0.074 120.052 120.400 -0.458 0.000 2.242 50 K HA -0.237 4.081 4.320 -0.002 0.000 0.206 50 K C 2.105 178.545 176.600 -0.267 0.000 1.045 50 K CA 1.340 57.159 56.287 -0.780 0.000 0.930 50 K CB -0.554 31.556 32.500 -0.650 0.000 0.726 50 K HN 0.483 nan 8.250 nan 0.000 0.462 51 A N 1.403 124.174 122.820 -0.081 0.000 1.862 51 A HA -0.076 4.243 4.320 -0.002 0.000 0.211 51 A C 1.824 179.622 177.584 0.357 0.000 1.220 51 A CA 0.917 53.093 52.037 0.232 0.000 0.616 51 A CB -0.373 18.807 19.000 0.300 0.000 0.878 51 A HN 0.146 nan 8.150 nan 0.000 0.453 52 N N 0.377 119.190 118.700 0.188 0.000 2.137 52 N HA -0.153 4.585 4.740 -0.002 0.000 0.190 52 N C 1.693 177.285 175.510 0.137 0.000 1.017 52 N CA 1.469 54.623 53.050 0.173 0.000 0.859 52 N CB -0.712 37.622 38.487 -0.255 0.000 1.002 52 N HN 0.217 nan 8.380 nan 0.000 0.428 53 V N 0.380 120.095 119.914 -0.330 0.000 2.453 53 V HA -0.228 3.891 4.120 -0.002 0.000 0.252 53 V C 1.489 177.526 176.094 -0.096 0.000 1.068 53 V CA 1.531 63.611 62.300 -0.368 0.000 1.070 53 V CB -0.537 30.720 31.823 -0.944 0.000 0.664 53 V HN 0.166 nan 8.190 nan 0.000 0.461 54 F N -1.226 118.765 119.950 0.069 0.000 2.456 54 F HA 0.173 4.698 4.527 -0.003 0.000 0.298 54 F C 0.999 176.779 175.800 -0.034 0.000 1.104 54 F CA 0.083 58.082 58.000 -0.001 0.000 1.435 54 F CB -0.284 38.649 39.000 -0.111 0.000 1.078 54 F HN 0.069 nan 8.300 nan 0.000 0.546 55 F N 0.518 120.638 119.950 0.284 0.000 2.459 55 F HA 0.152 4.678 4.527 -0.001 0.000 0.346 55 F C 1.338 177.196 175.800 0.097 0.000 1.128 55 F CA -0.005 58.118 58.000 0.205 0.000 1.268 55 F CB 0.622 39.776 39.000 0.257 0.000 1.161 55 F HN -0.336 nan 8.300 nan 0.000 0.583 56 K N 0.695 121.219 120.400 0.206 0.000 2.313 56 K HA 0.154 4.473 4.320 -0.002 0.000 0.197 56 K C -0.239 176.385 176.600 0.040 0.000 1.061 56 K CA 0.478 56.804 56.287 0.065 0.000 0.980 56 K CB 0.111 32.637 32.500 0.042 0.000 0.888 56 K HN 0.393 nan 8.250 nan 0.000 0.502 57 N N -0.084 118.697 118.700 0.136 0.000 2.361 57 N HA 0.197 4.935 4.740 -0.002 0.000 0.302 57 N C -1.481 174.127 175.510 0.164 0.000 1.074 57 N CA -0.425 52.687 53.050 0.104 0.000 0.850 57 N CB 1.720 40.263 38.487 0.092 0.000 1.228 57 N HN -0.081 nan 8.380 nan 0.000 0.491 58 Y N -0.049 120.221 120.300 -0.050 0.000 2.401 58 Y HA 0.150 4.699 4.550 -0.002 0.000 0.330 58 Y C -0.693 175.211 175.900 0.007 0.000 1.071 58 Y CA -0.719 57.349 58.100 -0.054 0.000 1.049 58 Y CB 1.488 39.879 38.460 -0.116 0.000 1.239 58 Y HN 0.466 nan 8.280 nan 0.000 0.437 59 E N 6.512 126.600 120.200 -0.187 0.000 2.227 59 E HA 0.389 4.738 4.350 -0.002 0.000 0.282 59 E C -1.030 175.600 176.600 0.049 0.000 1.015 59 E CA -0.509 55.871 56.400 -0.033 0.000 0.823 59 E CB 0.808 30.468 29.700 -0.067 0.000 1.081 59 E HN 0.687 nan 8.360 nan 0.000 0.396 60 I N 5.337 125.977 120.570 0.116 0.000 2.352 60 I HA 0.085 4.254 4.170 -0.002 0.000 0.290 60 I C 0.960 177.133 176.117 0.093 0.000 1.036 60 I CA -0.000 61.397 61.300 0.162 0.000 1.336 60 I CB 1.016 39.088 38.000 0.120 0.000 1.407 60 I HN 0.572 nan 8.210 nan 0.000 0.497 61 K N 3.705 124.181 120.400 0.126 0.000 2.387 61 K HA 0.245 4.564 4.320 -0.002 0.000 0.197 61 K C 0.196 176.823 176.600 0.045 0.000 1.127 61 K CA 0.171 56.480 56.287 0.037 0.000 0.950 61 K CB 0.488 32.962 32.500 -0.043 0.000 1.017 61 K HN 0.527 nan 8.250 nan 0.000 0.519 62 N N 0.249 119.000 118.700 0.085 0.000 2.455 62 N HA 0.050 4.788 4.740 -0.002 0.000 0.278 62 N C -0.055 175.493 175.510 0.064 0.000 1.291 62 N CA -0.232 52.857 53.050 0.064 0.000 0.780 62 N CB 1.825 40.358 38.487 0.076 0.000 1.520 62 N HN -0.041 nan 8.380 nan 0.000 0.486 63 E N -0.026 120.197 120.200 0.039 0.000 2.409 63 E HA -0.077 4.272 4.350 -0.002 0.000 0.198 63 E C 1.200 177.835 176.600 0.059 0.000 1.024 63 E CA 0.470 56.883 56.400 0.021 0.000 0.861 63 E CB -0.172 29.532 29.700 0.007 0.000 0.788 63 E HN 0.583 nan 8.360 nan 0.000 0.521 64 A N 2.082 124.955 122.820 0.088 0.000 1.930 64 A HA -0.168 4.151 4.320 -0.002 0.000 0.217 64 A C 1.749 179.430 177.584 0.161 0.000 1.175 64 A CA 1.415 53.526 52.037 0.124 0.000 0.627 64 A CB -0.207 18.867 19.000 0.125 0.000 0.815 64 A HN 0.017 nan 8.150 nan 0.000 0.443 65 D N -0.209 120.298 120.400 0.179 0.000 2.178 65 D HA -0.119 4.519 4.640 -0.002 0.000 0.201 65 D C 2.127 178.548 176.300 0.202 0.000 0.980 65 D CA 0.937 55.081 54.000 0.240 0.000 0.842 65 D CB -0.308 40.701 40.800 0.348 0.000 0.948 65 D HN 0.460 nan 8.370 nan 0.000 0.472 66 R N -0.024 120.551 120.500 0.125 0.000 2.115 66 R HA -0.037 4.302 4.340 -0.002 0.000 0.230 66 R C 2.142 178.637 176.300 0.325 0.000 1.111 66 R CA 1.171 57.329 56.100 0.097 0.000 0.976 66 R CB -0.345 29.790 30.300 -0.276 0.000 0.870 66 R HN 0.130 nan 8.270 nan 0.000 0.445 67 T N 1.641 116.350 114.554 0.257 0.000 2.857 67 T HA -0.072 4.276 4.350 -0.002 0.000 0.266 67 T C 1.722 176.585 174.700 0.271 0.000 1.048 67 T CA 0.680 62.955 62.100 0.292 0.000 1.139 67 T CB -0.119 68.903 68.868 0.256 0.000 0.874 67 T HN 0.070 nan 8.240 nan 0.000 0.455 68 L N 1.327 122.681 121.223 0.218 0.000 1.994 68 L HA 0.037 4.376 4.340 -0.002 0.000 0.208 68 L C 2.139 179.084 176.870 0.124 0.000 1.071 68 L CA 1.572 56.513 54.840 0.168 0.000 0.745 68 L CB -0.712 41.446 42.059 0.165 0.000 0.892 68 L HN 0.229 nan 8.230 nan 0.000 0.431 69 I N -1.557 119.105 120.570 0.153 0.000 2.151 69 I HA -0.377 3.792 4.170 -0.002 0.000 0.243 69 I C 2.402 178.652 176.117 0.221 0.000 1.080 69 I CA 1.904 63.318 61.300 0.190 0.000 1.339 69 I CB -0.537 37.636 38.000 0.288 0.000 1.039 69 I HN 0.368 nan 8.210 nan 0.000 0.409 70 Y N 1.654 122.079 120.300 0.209 0.000 2.081 70 Y HA -0.297 4.251 4.550 -0.003 0.000 0.280 70 Y C 2.395 178.338 175.900 0.072 0.000 1.163 70 Y CA 1.890 60.069 58.100 0.132 0.000 1.135 70 Y CB -0.352 38.199 38.460 0.152 0.000 0.970 70 Y HN 0.038 nan 8.280 nan 0.000 0.498 71 I N -0.929 119.700 120.570 0.099 0.000 2.208 71 I HA -0.372 3.797 4.170 -0.002 0.000 0.245 71 I C 2.241 178.345 176.117 -0.022 0.000 1.097 71 I CA 1.841 63.158 61.300 0.029 0.000 1.363 71 I CB -0.906 37.146 38.000 0.087 0.000 1.051 71 I HN 0.233 nan 8.210 nan 0.000 0.413 72 T N 1.581 116.124 114.554 -0.020 0.000 2.652 72 T HA -0.158 4.191 4.350 -0.002 0.000 0.267 72 T C 1.956 176.665 174.700 0.015 0.000 1.039 72 T CA 1.423 63.506 62.100 -0.027 0.000 1.153 72 T CB -0.414 68.238 68.868 -0.360 0.000 0.863 72 T HN 0.258 nan 8.240 nan 0.000 0.428 73 L N -0.388 120.823 121.223 -0.019 0.000 2.131 73 L HA -0.100 4.238 4.340 -0.002 0.000 0.210 73 L C 2.387 179.168 176.870 -0.149 0.000 1.092 73 L CA 1.274 56.096 54.840 -0.030 0.000 0.759 73 L CB -0.540 41.464 42.059 -0.092 0.000 0.903 73 L HN 0.273 nan 8.230 nan 0.000 0.435 74 Y N 0.671 120.729 120.300 -0.403 0.000 2.263 74 Y HA -0.161 4.387 4.550 -0.003 0.000 0.292 74 Y C 2.303 178.016 175.900 -0.312 0.000 1.130 74 Y CA 0.944 58.761 58.100 -0.472 0.000 1.179 74 Y CB -0.172 37.942 38.460 -0.576 0.000 0.998 74 Y HN 0.017 nan 8.280 nan 0.000 0.532 75 I N -0.877 119.452 120.570 -0.403 0.000 2.163 75 I HA -0.380 3.788 4.170 -0.002 0.000 0.243 75 I C 2.446 178.282 176.117 -0.469 0.000 1.085 75 I CA 1.725 62.697 61.300 -0.547 0.000 1.347 75 I CB -0.625 36.964 38.000 -0.684 0.000 1.044 75 I HN 0.069 nan 8.210 nan 0.000 0.408 76 S N 0.140 115.716 115.700 -0.206 0.000 2.402 76 S HA -0.184 4.285 4.470 -0.002 0.000 0.233 76 S C 1.891 176.408 174.600 -0.139 0.000 1.030 76 S CA 1.214 59.385 58.200 -0.048 0.000 1.003 76 S CB -0.232 63.018 63.200 0.084 0.000 0.813 76 S HN 0.421 nan 8.310 nan 0.000 0.477 77 E N 0.514 120.554 120.200 -0.268 0.000 2.072 77 E HA -0.046 4.302 4.350 -0.002 0.000 0.190 77 E C 2.365 178.799 176.600 -0.277 0.000 0.982 77 E CA 0.667 56.934 56.400 -0.222 0.000 0.803 77 E CB -0.556 29.003 29.700 -0.234 0.000 0.755 77 E HN 0.508 nan 8.360 nan 0.000 0.453 78 C N 1.014 120.007 119.300 -0.511 0.000 2.436 78 C HA -0.098 4.360 4.460 -0.002 0.000 0.277 78 C C 2.878 177.723 174.990 -0.243 0.000 1.241 78 C CA 0.450 59.225 59.018 -0.405 0.000 1.721 78 C CB -1.283 26.143 27.740 -0.523 0.000 2.043 78 C HN 0.363 nan 8.230 nan 0.000 0.472 79 L N 0.769 121.847 121.223 -0.242 0.000 2.081 79 L HA -0.236 4.102 4.340 -0.002 0.000 0.212 79 L C 2.628 179.456 176.870 -0.070 0.000 1.080 79 L CA 1.666 56.425 54.840 -0.136 0.000 0.754 79 L CB -0.696 41.333 42.059 -0.050 0.000 0.893 79 L HN 0.445 nan 8.230 nan 0.000 0.433 80 K N -0.179 120.184 120.400 -0.060 0.000 2.063 80 K HA -0.219 4.100 4.320 -0.002 0.000 0.208 80 K C 2.182 178.768 176.600 -0.023 0.000 1.048 80 K CA 1.363 57.635 56.287 -0.025 0.000 0.928 80 K CB -0.075 32.417 32.500 -0.013 0.000 0.713 80 K HN 0.048 nan 8.250 nan 0.000 0.442 81 K N 0.806 121.185 120.400 -0.036 0.000 1.995 81 K HA -0.023 4.295 4.320 -0.002 0.000 0.207 81 K C 1.868 178.462 176.600 -0.010 0.000 1.041 81 K CA 0.701 56.980 56.287 -0.014 0.000 0.942 81 K CB -0.549 31.946 32.500 -0.008 0.000 0.731 81 K HN -0.104 nan 8.250 nan 0.000 0.439 82 L N 2.070 123.270 121.223 -0.039 0.000 2.103 82 L HA -0.286 4.053 4.340 -0.002 0.000 0.215 82 L C 2.432 179.276 176.870 -0.044 0.000 1.080 82 L CA 1.785 56.600 54.840 -0.041 0.000 0.764 82 L CB -1.006 40.959 42.059 -0.157 0.000 0.890 82 L HN 0.437 nan 8.230 nan 0.000 0.435 83 Q N -0.522 119.249 119.800 -0.048 0.000 2.062 83 Q HA -0.251 4.088 4.340 -0.002 0.000 0.209 83 Q C 1.214 177.211 176.000 -0.004 0.000 0.996 83 Q CA 1.828 57.612 55.803 -0.032 0.000 0.859 83 Q CB 0.012 28.740 28.738 -0.017 0.000 0.920 83 Q HN 0.264 nan 8.270 nan 0.000 0.415 84 K N 0.677 121.083 120.400 0.009 0.000 2.504 84 K HA 0.101 4.420 4.320 -0.002 0.000 0.199 84 K C 0.277 176.903 176.600 0.043 0.000 1.028 84 K CA 0.222 56.522 56.287 0.021 0.000 1.164 84 K CB -0.380 32.129 32.500 0.015 0.000 0.877 84 K HN 0.377 nan 8.250 nan 0.000 0.508 85 C N -0.772 118.572 119.300 0.074 0.000 2.562 85 C HA 0.610 5.069 4.460 -0.002 0.000 0.332 85 C C -0.477 174.601 174.990 0.146 0.000 1.201 85 C CA -1.357 57.722 59.018 0.101 0.000 1.803 85 C CB 0.641 28.451 27.740 0.116 0.000 2.328 85 C HN 0.236 nan 8.230 nan 0.000 0.500 86 N N 2.019 120.781 118.700 0.103 0.000 2.626 86 N HA 0.637 5.376 4.740 -0.002 0.000 0.242 86 N C -0.940 174.586 175.510 0.027 0.000 1.005 86 N CA 0.397 53.503 53.050 0.094 0.000 0.905 86 N CB 1.170 39.688 38.487 0.052 0.000 1.128 86 N HN 1.393 nan 8.380 nan 0.000 0.512 87 S N -0.443 115.250 115.700 -0.011 0.000 2.724 87 S HA -0.095 4.374 4.470 -0.002 0.000 0.777 87 S C 0.385 174.489 174.600 -0.826 0.000 0.799 87 S CA -0.776 57.259 58.200 -0.276 0.000 1.545 87 S CB -0.211 62.888 63.200 -0.168 0.000 1.121 87 S HN 0.572 nan 8.310 nan 0.000 0.241 88 K N 1.844 121.528 120.400 -1.194 0.000 2.103 88 K HA -0.155 4.164 4.320 -0.002 0.000 0.207 88 K C 2.244 178.466 176.600 -0.630 0.000 1.048 88 K CA 2.375 57.771 56.287 -1.484 0.000 0.930 88 K CB -0.553 31.509 32.500 -0.729 0.000 0.716 88 K HN 0.885 nan 8.250 nan 0.000 0.444 89 S N 0.593 116.070 115.700 -0.372 0.000 2.343 89 S HA -0.304 4.165 4.470 -0.002 0.000 0.219 89 S C 2.175 176.693 174.600 -0.136 0.000 1.033 89 S CA 1.457 59.543 58.200 -0.189 0.000 1.014 89 S CB -0.767 62.353 63.200 -0.133 0.000 0.915 89 S HN 0.564 nan 8.310 nan 0.000 0.435 90 Q N 1.854 121.576 119.800 -0.130 0.000 2.152 90 Q HA -0.115 4.224 4.340 -0.002 0.000 0.206 90 Q C 2.195 178.189 176.000 -0.010 0.000 0.985 90 Q CA 1.874 57.646 55.803 -0.051 0.000 0.863 90 Q CB -1.056 27.663 28.738 -0.032 0.000 0.904 90 Q HN 0.705 nan 8.270 nan 0.000 0.422 91 G N 0.124 108.904 108.800 -0.034 0.000 2.443 91 G HA2 -0.229 3.730 3.960 -0.002 0.000 0.219 91 G HA3 -0.229 3.730 3.960 -0.002 0.000 0.219 91 G C 1.006 175.961 174.900 0.091 0.000 1.131 91 G CA 0.730 45.898 45.100 0.112 0.000 0.775 91 G HN 0.487 nan 8.290 nan 0.000 0.547 92 E N 0.190 120.407 120.200 0.028 0.000 2.107 92 E HA -0.050 4.298 4.350 -0.002 0.000 0.191 92 E C 2.395 179.057 176.600 0.105 0.000 0.982 92 E CA 0.524 56.963 56.400 0.064 0.000 0.809 92 E CB 0.048 29.762 29.700 0.022 0.000 0.756 92 E HN 0.160 nan 8.360 nan 0.000 0.459 93 K N 0.894 121.339 120.400 0.075 0.000 2.103 93 K HA -0.116 4.202 4.320 -0.002 0.000 0.204 93 K C 2.002 178.688 176.600 0.144 0.000 1.052 93 K CA 0.840 57.192 56.287 0.108 0.000 0.945 93 K CB -0.121 32.414 32.500 0.058 0.000 0.722 93 K HN 0.003 nan 8.250 nan 0.000 0.443 94 E N 0.562 120.824 120.200 0.103 0.000 2.153 94 E HA -0.113 4.235 4.350 -0.002 0.000 0.194 94 E C 1.703 178.365 176.600 0.103 0.000 0.988 94 E CA 1.080 57.536 56.400 0.094 0.000 0.811 94 E CB -0.004 29.743 29.700 0.079 0.000 0.746 94 E HN 0.042 nan 8.360 nan 0.000 0.466 95 M N -1.324 118.347 119.600 0.118 0.000 2.506 95 M HA 0.037 4.516 4.480 -0.002 0.000 0.260 95 M C 1.294 177.677 176.300 0.138 0.000 1.104 95 M CA 0.627 55.992 55.300 0.109 0.000 1.112 95 M CB -0.064 32.587 32.600 0.086 0.000 1.401 95 M HN 0.207 nan 8.290 nan 0.000 0.473 96 Y N -0.141 120.205 120.300 0.076 0.000 2.220 96 Y HA -0.126 4.423 4.550 -0.002 0.000 0.291 96 Y C 2.073 178.020 175.900 0.077 0.000 1.129 96 Y CA 1.929 60.081 58.100 0.088 0.000 1.161 96 Y CB -0.568 37.961 38.460 0.116 0.000 0.997 96 Y HN 0.162 nan 8.280 nan 0.000 0.522 97 T N 1.758 116.348 114.554 0.060 0.000 2.746 97 T HA -0.161 4.188 4.350 -0.002 0.000 0.267 97 T C 1.967 176.659 174.700 -0.013 0.000 1.039 97 T CA 1.332 63.429 62.100 -0.004 0.000 1.142 97 T CB -0.506 68.405 68.868 0.071 0.000 0.866 97 T HN 0.245 nan 8.240 nan 0.000 0.444 98 L N 1.320 122.581 121.223 0.062 0.000 2.056 98 L HA 0.054 4.393 4.340 -0.002 0.000 0.207 98 L C 2.622 179.643 176.870 0.252 0.000 1.078 98 L CA 1.931 56.873 54.840 0.170 0.000 0.749 98 L CB -1.474 40.699 42.059 0.190 0.000 0.901 98 L HN 0.397 nan 8.230 nan 0.000 0.433 99 G N -0.693 108.173 108.800 0.111 0.000 2.598 99 G HA2 -0.144 3.815 3.960 -0.002 0.000 0.215 99 G HA3 -0.144 3.815 3.960 -0.002 0.000 0.215 99 G C 1.399 176.231 174.900 -0.113 0.000 1.131 99 G CA 0.047 45.140 45.100 -0.011 0.000 0.785 99 G HN 0.298 nan 8.290 nan 0.000 0.539 100 I N 1.861 122.327 120.570 -0.175 0.000 3.427 100 I HA 0.049 4.218 4.170 -0.002 0.000 0.288 100 I C 1.563 177.627 176.117 -0.088 0.000 1.249 100 I CA 0.502 61.677 61.300 -0.208 0.000 1.421 100 I CB -0.753 37.019 38.000 -0.380 0.000 1.086 100 I HN 0.103 nan 8.210 nan 0.000 0.448 101 T N 0.298 114.824 114.554 -0.047 0.000 2.926 101 T HA -0.009 4.340 4.350 -0.002 0.000 0.307 101 T C 0.550 175.207 174.700 -0.071 0.000 1.059 101 T CA -0.433 61.603 62.100 -0.106 0.000 1.122 101 T CB 0.825 69.557 68.868 -0.227 0.000 0.972 101 T HN 0.231 nan 8.240 nan 0.000 0.545 102 N N 2.646 121.282 118.700 -0.105 0.000 2.555 102 N HA 0.107 4.846 4.740 -0.002 0.000 0.244 102 N C -0.923 174.566 175.510 -0.035 0.000 1.114 102 N CA -0.389 52.645 53.050 -0.028 0.000 0.963 102 N CB -0.198 38.273 38.487 -0.028 0.000 1.276 102 N HN 0.481 nan 8.380 nan 0.000 0.510 103 F N 2.913 122.879 119.950 0.028 0.000 2.440 103 F HA 0.267 4.793 4.527 -0.002 0.000 0.323 103 F C -1.158 174.695 175.800 0.089 0.000 1.192 103 F CA -1.257 56.787 58.000 0.074 0.000 1.252 103 F CB 0.164 39.234 39.000 0.118 0.000 1.214 103 F HN 0.393 nan 8.300 nan 0.000 0.578 104 P HA 0.192 nan 4.420 nan 0.000 0.276 104 P C -0.717 176.758 177.300 0.292 0.000 1.243 104 P CA 0.008 63.268 63.100 0.266 0.000 0.768 104 P CB 0.660 32.526 31.700 0.277 0.000 0.856 105 I N 1.127 121.718 120.570 0.034 0.000 2.783 105 I HA 0.594 4.762 4.170 -0.002 0.000 0.312 105 I C -2.643 173.066 176.117 -0.680 0.000 0.988 105 I CA -3.613 57.514 61.300 -0.288 0.000 1.182 105 I CB 0.979 38.854 38.000 -0.209 0.000 1.368 105 I HN 0.025 nan 8.210 nan 0.000 0.511 106 P HA 0.070 nan 4.420 nan 0.000 0.261 106 P C 0.627 177.727 177.300 -0.334 0.000 1.173 106 P CA 1.523 63.999 63.100 -1.040 0.000 0.760 106 P CB 0.493 31.821 31.700 -0.620 0.000 0.783 107 G N 2.002 110.736 108.800 -0.111 0.000 2.279 107 G HA2 -0.189 3.770 3.960 -0.002 0.000 0.223 107 G HA3 -0.189 3.770 3.960 -0.002 0.000 0.223 107 G C -0.053 174.859 174.900 0.020 0.000 1.015 107 G CA -0.335 44.755 45.100 -0.017 0.000 0.621 107 G HN 0.554 nan 8.290 nan 0.000 0.506 108 E N 1.570 121.784 120.200 0.023 0.000 2.283 108 E HA 0.493 4.842 4.350 -0.002 0.000 0.271 108 E C -2.628 174.037 176.600 0.109 0.000 1.031 108 E CA -1.993 54.441 56.400 0.056 0.000 0.868 108 E CB 1.296 31.024 29.700 0.047 0.000 1.094 108 E HN 0.150 nan 8.360 nan 0.000 0.401 109 P HA 0.100 nan 4.420 nan 0.000 0.275 109 P C 0.478 177.840 177.300 0.104 0.000 1.228 109 P CA 0.468 63.620 63.100 0.087 0.000 0.786 109 P CB 0.826 32.560 31.700 0.056 0.000 0.927 110 G N 1.681 110.544 108.800 0.105 0.000 2.376 110 G HA2 -0.232 3.726 3.960 -0.002 0.000 0.208 110 G HA3 -0.232 3.726 3.960 -0.002 0.000 0.208 110 G C -0.141 174.839 174.900 0.133 0.000 1.032 110 G CA -0.542 44.620 45.100 0.104 0.000 0.641 110 G HN 0.514 nan 8.290 nan 0.000 0.503 111 F N 5.995 125.966 119.950 0.033 0.000 2.472 111 F HA 0.567 5.092 4.527 -0.004 0.000 0.364 111 F C -1.041 174.758 175.800 -0.000 0.000 1.090 111 F CA -1.925 56.085 58.000 0.017 0.000 1.188 111 F CB 1.013 40.013 39.000 0.000 0.000 1.105 111 F HN 0.120 nan 8.300 nan 0.000 0.536 112 P HA 0.205 nan 4.420 nan 0.000 0.279 112 P C -0.011 177.015 177.300 -0.457 0.000 1.282 112 P CA -0.249 62.630 63.100 -0.367 0.000 0.788 112 P CB 1.100 32.602 31.700 -0.330 0.000 1.139 113 L N -2.125 118.997 121.223 -0.168 0.000 3.839 113 L HA -0.237 4.101 4.340 -0.002 0.000 0.416 113 L C 1.154 178.167 176.870 0.238 0.000 1.195 113 L CA 0.055 54.899 54.840 0.008 0.000 0.946 113 L CB -2.134 39.921 42.059 -0.007 0.000 1.891 113 L HN 0.440 nan 8.230 nan 0.000 0.963 114 N N 0.591 119.435 118.700 0.241 0.000 2.443 114 N HA -0.034 4.705 4.740 -0.002 0.000 0.184 114 N C 1.750 177.409 175.510 0.248 0.000 1.037 114 N CA 1.326 54.578 53.050 0.337 0.000 0.896 114 N CB 0.149 38.784 38.487 0.246 0.000 0.959 114 N HN 0.670 nan 8.380 nan 0.000 0.442 115 A N -0.261 122.673 122.820 0.190 0.000 2.169 115 A HA 0.133 4.451 4.320 -0.002 0.000 0.212 115 A C 2.050 179.729 177.584 0.157 0.000 1.153 115 A CA 0.361 52.483 52.037 0.141 0.000 0.756 115 A CB 0.007 19.066 19.000 0.097 0.000 0.813 115 A HN 0.194 nan 8.150 nan 0.000 0.471 116 I N -2.312 118.404 120.570 0.243 0.000 3.790 116 I HA 0.118 4.287 4.170 -0.002 0.000 0.305 116 I C -0.335 175.896 176.117 0.190 0.000 1.253 116 I CA 0.149 61.577 61.300 0.214 0.000 1.355 116 I CB 0.365 38.512 38.000 0.246 0.000 1.137 116 I HN 0.195 nan 8.210 nan 0.000 0.435 117 Y N 1.209 121.622 120.300 0.188 0.000 2.341 117 Y HA 0.601 5.151 4.550 0.001 0.000 0.337 117 Y C 0.529 176.473 175.900 0.073 0.000 1.014 117 Y CA -1.357 56.837 58.100 0.157 0.000 1.111 117 Y CB 1.026 39.636 38.460 0.250 0.000 1.194 117 Y HN -0.089 nan 8.280 nan 0.000 0.462 118 A N 4.182 127.083 122.820 0.135 0.000 2.322 118 A HA 0.517 4.835 4.320 -0.002 0.000 0.269 118 A C -0.141 177.467 177.584 0.041 0.000 1.094 118 A CA -0.845 51.233 52.037 0.070 0.000 0.807 118 A CB 0.191 19.209 19.000 0.030 0.000 1.047 118 A HN 0.783 nan 8.150 nan 0.000 0.487 119 K N 2.122 122.530 120.400 0.012 0.000 2.087 119 K HA 0.565 4.884 4.320 -0.002 0.000 0.255 119 K C -2.680 173.904 176.600 -0.027 0.000 0.988 119 K CA -1.778 54.492 56.287 -0.028 0.000 0.915 119 K CB 0.484 32.970 32.500 -0.023 0.000 1.043 119 K HN 0.421 nan 8.250 nan 0.000 0.457 120 P HA -0.096 nan 4.420 nan 0.000 0.262 120 P C 0.015 177.302 177.300 -0.022 0.000 1.182 120 P CA 0.146 63.226 63.100 -0.033 0.000 0.761 120 P CB 1.109 32.785 31.700 -0.040 0.000 0.795 121 A N 4.318 127.128 122.820 -0.017 0.000 1.933 121 A HA -0.149 4.170 4.320 -0.002 0.000 0.218 121 A C 1.011 178.589 177.584 -0.011 0.000 1.175 121 A CA 1.703 53.733 52.037 -0.012 0.000 0.628 121 A CB -0.847 18.146 19.000 -0.011 0.000 0.814 121 A HN 0.821 nan 8.150 nan 0.000 0.444 122 N N -3.698 114.993 118.700 -0.014 0.000 2.831 122 N HA 0.442 5.181 4.740 -0.002 0.000 0.276 122 N C -0.060 175.442 175.510 -0.014 0.000 1.416 122 N CA -0.405 52.638 53.050 -0.012 0.000 0.799 122 N CB 0.730 39.211 38.487 -0.011 0.000 1.554 122 N HN -0.158 nan 8.380 nan 0.000 0.541 123 K N -0.457 119.936 120.400 -0.011 0.000 2.283 123 K HA -0.079 4.239 4.320 -0.002 0.000 0.202 123 K C 1.658 178.250 176.600 -0.012 0.000 1.048 123 K CA 1.435 57.715 56.287 -0.011 0.000 0.948 123 K CB -0.134 32.361 32.500 -0.008 0.000 0.742 123 K HN 0.670 nan 8.250 nan 0.000 0.458 124 Q N 0.309 120.101 119.800 -0.013 0.000 2.049 124 Q HA -0.130 4.208 4.340 -0.002 0.000 0.198 124 Q C 1.646 177.634 176.000 -0.019 0.000 0.971 124 Q CA 1.390 57.185 55.803 -0.014 0.000 0.833 124 Q CB -0.027 28.703 28.738 -0.014 0.000 0.896 124 Q HN 0.405 nan 8.270 nan 0.000 0.434 125 E N 0.659 120.846 120.200 -0.023 0.000 2.049 125 E HA -0.258 4.091 4.350 -0.002 0.000 0.198 125 E C 1.711 178.293 176.600 -0.030 0.000 1.007 125 E CA 1.615 57.997 56.400 -0.030 0.000 0.809 125 E CB -0.197 29.485 29.700 -0.031 0.000 0.749 125 E HN 0.452 nan 8.360 nan 0.000 0.450 126 D N 0.585 120.968 120.400 -0.028 0.000 2.154 126 D HA -0.213 4.425 4.640 -0.002 0.000 0.190 126 D C 1.831 178.116 176.300 -0.024 0.000 1.003 126 D CA 1.627 55.609 54.000 -0.031 0.000 0.849 126 D CB 0.074 40.859 40.800 -0.026 0.000 0.942 126 D HN 0.167 nan 8.370 nan 0.000 0.446 127 E N -0.641 119.549 120.200 -0.016 0.000 2.110 127 E HA -0.137 4.212 4.350 -0.002 0.000 0.193 127 E C 2.284 178.882 176.600 -0.003 0.000 0.988 127 E CA 0.700 57.095 56.400 -0.008 0.000 0.804 127 E CB 0.140 29.838 29.700 -0.005 0.000 0.745 127 E HN 0.249 nan 8.360 nan 0.000 0.458 128 V N 1.411 121.319 119.914 -0.009 0.000 2.302 128 V HA -0.246 3.872 4.120 -0.002 0.000 0.243 128 V C 2.397 178.499 176.094 0.013 0.000 1.036 128 V CA 1.613 63.911 62.300 -0.004 0.000 1.020 128 V CB -0.393 31.413 31.823 -0.028 0.000 0.657 128 V HN 0.305 nan 8.190 nan 0.000 0.453 129 M N -0.156 119.440 119.600 -0.008 0.000 2.082 129 M HA -0.292 4.186 4.480 -0.002 0.000 0.258 129 M C 2.415 178.716 176.300 0.002 0.000 1.069 129 M CA 2.181 57.483 55.300 0.004 0.000 1.102 129 M CB -0.277 32.297 32.600 -0.043 0.000 1.336 129 M HN 0.171 nan 8.290 nan 0.000 0.404 130 R N -0.180 120.308 120.500 -0.022 0.000 2.091 130 R HA -0.153 4.186 4.340 -0.002 0.000 0.238 130 R C 2.067 178.360 176.300 -0.011 0.000 1.136 130 R CA 1.781 57.863 56.100 -0.029 0.000 0.959 130 R CB -0.393 29.895 30.300 -0.021 0.000 0.856 130 R HN 0.553 nan 8.270 nan 0.000 0.437 131 A N -0.370 122.461 122.820 0.019 0.000 1.969 131 A HA -0.192 4.127 4.320 -0.002 0.000 0.218 131 A C 1.928 179.552 177.584 0.068 0.000 1.169 131 A CA 1.105 53.164 52.037 0.037 0.000 0.635 131 A CB -0.681 18.347 19.000 0.047 0.000 0.810 131 A HN 0.582 nan 8.150 nan 0.000 0.445 132 Y N 0.082 120.343 120.300 -0.066 0.000 2.163 132 Y HA -0.093 4.456 4.550 -0.002 0.000 0.288 132 Y C 1.838 177.672 175.900 -0.110 0.000 1.136 132 Y CA 1.484 59.541 58.100 -0.071 0.000 1.147 132 Y CB -0.424 37.992 38.460 -0.075 0.000 0.987 132 Y HN 0.180 nan 8.280 nan 0.000 0.509 133 L N 0.780 121.870 121.223 -0.222 0.000 2.083 133 L HA -0.221 4.118 4.340 -0.002 0.000 0.209 133 L C 2.642 179.346 176.870 -0.276 0.000 1.083 133 L CA 2.003 56.603 54.840 -0.401 0.000 0.752 133 L CB -1.186 40.595 42.059 -0.463 0.000 0.899 133 L HN 0.388 nan 8.230 nan 0.000 0.433 134 Q N -0.899 118.795 119.800 -0.177 0.000 2.172 134 Q HA -0.247 4.091 4.340 -0.002 0.000 0.200 134 Q C 2.185 178.056 176.000 -0.214 0.000 0.964 134 Q CA 1.363 57.067 55.803 -0.165 0.000 0.855 134 Q CB 0.070 28.755 28.738 -0.087 0.000 0.918 134 Q HN 0.611 nan 8.270 nan 0.000 0.444 135 Q N 0.277 119.970 119.800 -0.178 0.000 2.020 135 Q HA -0.179 4.160 4.340 -0.002 0.000 0.202 135 Q C 2.154 177.999 176.000 -0.259 0.000 0.982 135 Q CA 1.622 57.332 55.803 -0.155 0.000 0.838 135 Q CB -0.144 28.566 28.738 -0.047 0.000 0.899 135 Q HN 0.472 nan 8.270 nan 0.000 0.423 136 L N 0.176 121.199 121.223 -0.333 0.000 2.042 136 L HA -0.226 4.113 4.340 -0.002 0.000 0.210 136 L C 2.717 179.413 176.870 -0.290 0.000 1.076 136 L CA 1.429 56.091 54.840 -0.295 0.000 0.749 136 L CB -0.484 41.376 42.059 -0.333 0.000 0.893 136 L HN 0.228 nan 8.230 nan 0.000 0.432 137 R N -0.512 119.723 120.500 -0.441 0.000 2.127 137 R HA -0.163 4.176 4.340 -0.002 0.000 0.238 137 R C 2.380 178.512 176.300 -0.281 0.000 1.134 137 R CA 1.093 56.782 56.100 -0.686 0.000 0.975 137 R CB -0.217 29.520 30.300 -0.939 0.000 0.865 137 R HN 0.491 nan 8.270 nan 0.000 0.447 138 Q N 0.358 119.900 119.800 -0.431 0.000 1.994 138 Q HA -0.156 4.183 4.340 -0.002 0.000 0.198 138 Q C 1.780 177.367 176.000 -0.689 0.000 0.976 138 Q CA 1.138 56.498 55.803 -0.738 0.000 0.828 138 Q CB -0.179 27.766 28.738 -1.322 0.000 0.894 138 Q HN 0.154 nan 8.270 nan 0.000 0.432 139 E N 0.154 120.061 120.200 -0.489 0.000 2.516 139 E HA -0.043 4.305 4.350 -0.002 0.000 0.199 139 E C 1.083 177.653 176.600 -0.051 0.000 1.069 139 E CA 0.710 57.032 56.400 -0.130 0.000 0.876 139 E CB 0.085 29.793 29.700 0.013 0.000 0.843 139 E HN 0.194 nan 8.360 nan 0.000 0.530 140 T N -2.158 112.357 114.554 -0.064 0.000 3.046 140 T HA 0.126 4.475 4.350 -0.002 0.000 0.242 140 T C 1.552 176.235 174.700 -0.028 0.000 1.018 140 T CA 0.591 62.686 62.100 -0.009 0.000 1.131 140 T CB 0.053 68.962 68.868 0.069 0.000 0.904 140 T HN 0.283 nan 8.240 nan 0.000 0.459 141 G N 1.160 109.971 108.800 0.018 0.000 2.598 141 G HA2 -0.012 3.947 3.960 -0.002 0.000 0.215 141 G HA3 -0.012 3.947 3.960 -0.002 0.000 0.215 141 G C 1.414 176.303 174.900 -0.019 0.000 1.131 141 G CA 0.373 45.455 45.100 -0.031 0.000 0.785 141 G HN 0.309 nan 8.290 nan 0.000 0.539 142 L N 0.590 121.820 121.223 0.013 0.000 2.013 142 L HA 0.212 4.551 4.340 -0.002 0.000 0.204 142 L C 2.892 179.780 176.870 0.030 0.000 1.081 142 L CA 1.453 56.339 54.840 0.077 0.000 0.751 142 L CB -0.743 41.428 42.059 0.188 0.000 0.901 142 L HN 0.092 nan 8.230 nan 0.000 0.440 143 R N -0.609 119.900 120.500 0.015 0.000 2.096 143 R HA -0.226 4.113 4.340 -0.002 0.000 0.240 143 R C 2.193 178.438 176.300 -0.092 0.000 1.139 143 R CA 1.757 57.847 56.100 -0.017 0.000 0.952 143 R CB -1.113 29.178 30.300 -0.014 0.000 0.854 143 R HN 0.298 nan 8.270 nan 0.000 0.436 144 L N 0.855 121.980 121.223 -0.162 0.000 2.081 144 L HA -0.249 4.090 4.340 -0.002 0.000 0.212 144 L C 2.323 179.003 176.870 -0.317 0.000 1.080 144 L CA 1.576 56.212 54.840 -0.341 0.000 0.754 144 L CB -0.583 41.244 42.059 -0.386 0.000 0.893 144 L HN 0.286 nan 8.230 nan 0.000 0.433 145 C N -0.566 118.660 119.300 -0.123 0.000 2.411 145 C HA -0.162 4.297 4.460 -0.002 0.000 0.279 145 C C 2.824 177.889 174.990 0.124 0.000 1.288 145 C CA 1.204 60.251 59.018 0.047 0.000 1.764 145 C CB -0.856 26.955 27.740 0.117 0.000 1.974 145 C HN 0.664 nan 8.230 nan 0.000 0.498 146 E N 0.447 120.662 120.200 0.025 0.000 2.046 146 E HA -0.165 4.184 4.350 -0.002 0.000 0.190 146 E C 1.998 178.604 176.600 0.009 0.000 0.982 146 E CA 1.033 57.461 56.400 0.048 0.000 0.800 146 E CB -0.164 29.552 29.700 0.026 0.000 0.756 146 E HN 0.480 nan 8.360 nan 0.000 0.449 147 K N 0.583 120.917 120.400 -0.109 0.000 2.057 147 K HA -0.080 4.239 4.320 -0.002 0.000 0.207 147 K C 2.325 178.787 176.600 -0.230 0.000 1.049 147 K CA 1.013 57.225 56.287 -0.125 0.000 0.931 147 K CB -0.567 31.783 32.500 -0.251 0.000 0.714 147 K HN 0.112 nan 8.250 nan 0.000 0.440 148 V N 0.838 120.413 119.914 -0.565 0.000 2.427 148 V HA -0.152 3.967 4.120 -0.002 0.000 0.248 148 V C 1.041 176.900 176.094 -0.392 0.000 1.051 148 V CA 1.124 63.024 62.300 -0.666 0.000 1.048 148 V CB -0.434 30.871 31.823 -0.864 0.000 0.666 148 V HN 0.039 nan 8.190 nan 0.000 0.456 149 F N 0.810 120.726 119.950 -0.057 0.000 2.411 149 F HA 0.377 4.903 4.527 -0.002 0.000 0.355 149 F C 0.417 176.246 175.800 0.048 0.000 1.117 149 F CA -0.891 57.114 58.000 0.008 0.000 1.139 149 F CB 0.486 39.479 39.000 -0.012 0.000 1.120 149 F HN -0.013 nan 8.300 nan 0.000 0.493 150 D N 4.842 125.384 120.400 0.236 0.000 2.382 150 D HA 0.103 4.741 4.640 -0.002 0.000 0.240 150 D C -1.769 174.628 176.300 0.162 0.000 1.146 150 D CA -1.509 52.603 54.000 0.188 0.000 0.897 150 D CB 1.115 42.020 40.800 0.175 0.000 1.197 150 D HN 0.212 nan 8.370 nan 0.000 0.432 151 P HA -0.106 nan 4.420 nan 0.000 0.231 151 P C -0.529 176.818 177.300 0.078 0.000 1.154 151 P CA 0.888 64.041 63.100 0.088 0.000 0.762 151 P CB 0.126 31.869 31.700 0.071 0.000 0.790 152 Q N 0.171 120.030 119.800 0.098 0.000 2.730 152 Q HA 0.119 4.458 4.340 -0.002 0.000 0.244 152 Q C 0.217 176.282 176.000 0.108 0.000 1.176 152 Q CA -0.471 55.384 55.803 0.086 0.000 1.024 152 Q CB -0.409 28.381 28.738 0.086 0.000 1.215 152 Q HN 0.280 nan 8.270 nan 0.000 0.542 153 N N 1.494 120.241 118.700 0.080 0.000 2.150 153 N HA -0.221 4.517 4.740 -0.002 0.000 0.222 153 N C 0.377 175.943 175.510 0.092 0.000 1.280 153 N CA 1.585 54.669 53.050 0.058 0.000 0.867 153 N CB 0.496 38.959 38.487 -0.041 0.000 1.077 153 N HN 0.657 nan 8.380 nan 0.000 0.444 154 D N -1.131 119.323 120.400 0.089 0.000 3.079 154 D HA -0.192 4.446 4.640 -0.002 0.000 0.214 154 D C -1.040 175.378 176.300 0.196 0.000 1.145 154 D CA 1.313 55.387 54.000 0.123 0.000 0.958 154 D CB -0.800 40.033 40.800 0.056 0.000 1.117 154 D HN 0.607 nan 8.370 nan 0.000 0.416 155 K N 0.317 120.890 120.400 0.288 0.000 2.592 155 K HA 0.388 4.707 4.320 -0.002 0.000 0.212 155 K C -2.741 173.944 176.600 0.142 0.000 1.013 155 K CA -1.728 54.673 56.287 0.190 0.000 1.034 155 K CB 1.881 34.464 32.500 0.138 0.000 1.292 155 K HN 0.034 nan 8.250 nan 0.000 0.521 156 P HA -0.022 nan 4.420 nan 0.000 0.269 156 P C -0.112 177.127 177.300 -0.102 0.000 1.263 156 P CA -0.028 62.885 63.100 -0.311 0.000 0.813 156 P CB 0.827 32.373 31.700 -0.257 0.000 0.868 157 S N 3.516 119.202 115.700 -0.022 0.000 2.702 157 S HA -0.112 4.356 4.470 -0.002 0.000 0.314 157 S C 1.448 176.084 174.600 0.060 0.000 1.244 157 S CA -0.010 58.268 58.200 0.130 0.000 1.058 157 S CB 0.098 63.530 63.200 0.387 0.000 0.783 157 S HN 0.451 nan 8.310 nan 0.000 0.503 158 K N 3.737 124.039 120.400 -0.163 0.000 2.515 158 K HA -0.071 4.248 4.320 -0.002 0.000 0.196 158 K C 0.765 177.158 176.600 -0.344 0.000 1.038 158 K CA 0.954 57.056 56.287 -0.309 0.000 0.967 158 K CB -0.146 32.054 32.500 -0.500 0.000 0.780 158 K HN 0.755 nan 8.250 nan 0.000 0.483 159 W N -0.522 120.826 121.300 0.080 0.000 3.292 159 W HA 0.132 4.790 4.660 -0.003 0.000 0.263 159 W C 0.474 176.978 176.519 -0.025 0.000 1.318 159 W CA -0.706 56.646 57.345 0.012 0.000 1.663 159 W CB 0.017 29.467 29.460 -0.016 0.000 1.114 159 W HN 0.157 nan 8.180 nan 0.000 0.706 160 W N -2.713 118.753 121.300 0.275 0.000 3.728 160 W HA 0.041 4.699 4.660 -0.003 0.000 0.210 160 W C 2.182 178.819 176.519 0.197 0.000 1.105 160 W CA 0.368 57.892 57.345 0.299 0.000 1.561 160 W CB -0.456 29.050 29.460 0.077 0.000 0.718 160 W HN -0.472 nan 8.180 nan 0.000 0.847 161 T N 0.642 115.343 114.554 0.246 0.000 2.881 161 T HA -0.243 4.105 4.350 -0.002 0.000 0.270 161 T C 1.633 176.352 174.700 0.032 0.000 1.068 161 T CA 1.711 63.867 62.100 0.093 0.000 1.131 161 T CB -0.766 68.099 68.868 -0.006 0.000 0.871 161 T HN 0.397 nan 8.240 nan 0.000 0.479 162 C N 0.473 119.738 119.300 -0.057 0.000 2.419 162 C HA 0.067 4.526 4.460 -0.002 0.000 0.281 162 C C 1.984 176.790 174.990 -0.308 0.000 1.336 162 C CA -0.268 58.602 59.018 -0.247 0.000 1.770 162 C CB -2.114 25.377 27.740 -0.417 0.000 1.929 162 C HN 0.428 nan 8.230 nan 0.000 0.509 163 F N 0.618 120.605 119.950 0.060 0.000 2.773 163 F HA 0.195 4.721 4.527 -0.002 0.000 0.304 163 F C 2.265 178.103 175.800 0.063 0.000 1.129 163 F CA 0.310 58.339 58.000 0.048 0.000 1.378 163 F CB -0.462 38.647 39.000 0.181 0.000 1.095 163 F HN 0.112 nan 8.300 nan 0.000 0.565 164 V N 0.762 120.768 119.914 0.152 0.000 2.343 164 V HA -0.270 3.848 4.120 -0.002 0.000 0.247 164 V C 2.019 178.147 176.094 0.057 0.000 1.051 164 V CA 2.077 64.436 62.300 0.098 0.000 1.036 164 V CB -0.152 31.698 31.823 0.046 0.000 0.654 164 V HN 0.282 nan 8.190 nan 0.000 0.451 165 K N -0.584 119.828 120.400 0.021 0.000 2.459 165 K HA 0.091 4.410 4.320 -0.002 0.000 0.193 165 K C 0.768 177.368 176.600 -0.000 0.000 1.030 165 K CA 0.097 56.386 56.287 0.003 0.000 1.026 165 K CB 0.069 32.559 32.500 -0.016 0.000 0.809 165 K HN 0.427 nan 8.250 nan 0.000 0.504 166 R N 1.243 121.745 120.500 0.003 0.000 2.404 166 R HA 0.221 4.560 4.340 -0.002 0.000 0.291 166 R C -0.390 175.913 176.300 0.005 0.000 1.025 166 R CA -0.188 55.890 56.100 -0.036 0.000 0.991 166 R CB 1.054 31.262 30.300 -0.153 0.000 1.053 166 R HN 0.060 nan 8.270 nan 0.000 0.479 167 Q N 2.411 122.209 119.800 -0.003 0.000 2.310 167 Q HA 0.211 4.550 4.340 -0.002 0.000 0.270 167 Q C -1.133 174.908 176.000 0.069 0.000 1.025 167 Q CA -0.765 55.060 55.803 0.036 0.000 0.772 167 Q CB 2.005 30.752 28.738 0.014 0.000 1.253 167 Q HN 0.405 nan 8.270 nan 0.000 0.450 168 F N 3.962 123.865 119.950 -0.078 0.000 2.578 168 F HA 0.001 4.526 4.527 -0.003 0.000 0.381 168 F C 0.919 176.691 175.800 -0.046 0.000 1.069 168 F CA 0.679 58.632 58.000 -0.078 0.000 1.231 168 F CB 0.168 39.108 39.000 -0.101 0.000 1.086 168 F HN 0.823 nan 8.300 nan 0.000 0.564 169 M N 4.397 123.743 119.600 -0.424 0.000 2.682 169 M HA -0.410 4.068 4.480 -0.002 0.000 0.196 169 M C 0.510 176.699 176.300 -0.185 0.000 0.542 169 M CA 1.010 56.069 55.300 -0.401 0.000 0.593 169 M CB -1.657 30.550 32.600 -0.655 0.000 2.183 169 M HN 0.765 nan 8.290 nan 0.000 0.663 170 N N 0.018 118.660 118.700 -0.096 0.000 2.710 170 N HA -0.147 4.592 4.740 -0.002 0.000 0.249 170 N C -0.492 174.978 175.510 -0.067 0.000 1.059 170 N CA 1.364 54.381 53.050 -0.056 0.000 0.720 170 N CB -0.324 38.138 38.487 -0.041 0.000 0.983 170 N HN 0.525 nan 8.380 nan 0.000 0.544 171 K N -0.169 120.180 120.400 -0.085 0.000 2.340 171 K HA 0.648 4.967 4.320 -0.002 0.000 0.244 171 K C 0.009 176.571 176.600 -0.063 0.000 0.973 171 K CA -0.520 55.710 56.287 -0.094 0.000 0.828 171 K CB 2.539 34.949 32.500 -0.150 0.000 1.226 171 K HN 0.071 nan 8.250 nan 0.000 0.437 172 S N 0.819 116.475 115.700 -0.073 0.000 2.541 172 S HA 0.419 4.888 4.470 -0.002 0.000 0.271 172 S C -0.104 174.462 174.600 -0.058 0.000 1.133 172 S CA -0.674 57.499 58.200 -0.044 0.000 0.876 172 S CB 0.814 64.008 63.200 -0.010 0.000 1.105 172 S HN 0.521 nan 8.310 nan 0.000 0.470 173 L N 2.519 123.727 121.223 -0.024 0.000 2.627 173 L HA 0.341 4.680 4.340 -0.002 0.000 0.232 173 L C 0.248 177.237 176.870 0.197 0.000 1.150 173 L CA 0.125 54.992 54.840 0.046 0.000 0.917 173 L CB -0.141 41.902 42.059 -0.027 0.000 1.104 173 L HN 0.470 nan 8.230 nan 0.000 0.445 174 S N 0.000 115.768 115.700 0.113 0.000 2.498 174 S HA 0.000 4.469 4.470 -0.002 0.000 0.327 174 S CA 0.000 58.262 58.200 0.104 0.000 1.107 174 S CB 0.000 63.266 63.200 0.110 0.000 0.593 174 S HN 0.000 nan 8.310 nan 0.000 0.517