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 3dxm_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 SLSG 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 0.000 176.913 177.300 -0.646 0.000 1.155 2 P CA 0.000 63.050 63.100 -0.084 0.000 0.800 2 P CB 0.000 31.643 31.700 -0.095 0.000 0.726 3 A N -0.124 121.875 122.820 -1.368 0.000 2.664 3 A HA 0.152 4.472 4.320 -0.001 0.000 0.228 3 A C -0.691 176.399 177.584 -0.823 0.000 1.091 3 A CA 0.819 51.987 52.037 -1.447 0.000 0.793 3 A CB -0.482 17.895 19.000 -1.038 0.000 1.003 3 A HN 0.402 nan 8.150 nan 0.000 0.510 4 Y N 0.709 120.755 120.300 -0.423 0.000 2.326 4 Y HA 0.456 5.006 4.550 0.000 0.000 0.337 4 Y C 0.535 176.244 175.900 -0.320 0.000 1.023 4 Y CA 0.298 58.104 58.100 -0.491 0.000 1.143 4 Y CB 1.107 38.873 38.460 -1.157 0.000 1.183 4 Y HN 0.714 nan 8.280 nan 0.000 0.485 5 H N -0.450 118.573 119.070 -0.078 0.000 2.567 5 H HA 0.385 4.942 4.556 0.000 0.000 0.345 5 H C -0.337 175.136 175.328 0.242 0.000 1.169 5 H CA -0.973 55.149 56.048 0.124 0.000 1.227 5 H CB 1.600 31.363 29.762 0.002 0.000 1.607 5 H HN 0.525 nan 8.280 nan 0.000 0.534 6 S N 0.166 116.098 115.700 0.386 0.000 2.565 6 S HA 0.164 4.633 4.470 -0.001 0.000 0.276 6 S C 0.609 175.359 174.600 0.249 0.000 1.326 6 S CA -0.142 58.259 58.200 0.336 0.000 1.045 6 S CB 0.140 63.496 63.200 0.260 0.000 0.918 6 S HN 0.727 nan 8.310 nan 0.000 0.505 7 S N 4.314 120.143 115.700 0.215 0.000 2.664 7 S HA 0.300 4.770 4.470 -0.001 0.000 0.245 7 S C 0.673 175.339 174.600 0.111 0.000 1.019 7 S CA -0.520 57.769 58.200 0.149 0.000 0.996 7 S CB -0.322 62.966 63.200 0.146 0.000 0.878 7 S HN 0.688 nan 8.310 nan 0.000 0.493 8 L N 0.263 121.555 121.223 0.115 0.000 2.607 8 L HA 0.458 4.798 4.340 -0.001 0.000 0.228 8 L C 0.730 177.644 176.870 0.074 0.000 1.123 8 L CA -0.177 54.715 54.840 0.086 0.000 0.890 8 L CB -0.188 41.924 42.059 0.088 0.000 1.103 8 L HN 0.365 nan 8.230 nan 0.000 0.468 9 M N 1.036 120.683 119.600 0.078 0.000 2.246 9 M HA 0.124 4.603 4.480 -0.001 0.000 0.350 9 M C -0.473 175.854 176.300 0.044 0.000 1.406 9 M CA 0.732 56.069 55.300 0.061 0.000 1.089 9 M CB 0.087 32.725 32.600 0.063 0.000 1.782 9 M HN -0.067 nan 8.290 nan 0.000 0.457 10 D N 5.694 126.114 120.400 0.033 0.000 2.340 10 D HA 0.383 5.023 4.640 -0.001 0.000 0.240 10 D C -2.052 174.258 176.300 0.016 0.000 1.001 10 D CA -1.351 52.663 54.000 0.024 0.000 0.888 10 D CB 2.030 42.843 40.800 0.021 0.000 1.310 10 D HN 0.325 nan 8.370 nan 0.000 0.474 11 P HA -0.052 nan 4.420 nan 0.000 0.225 11 P C 0.427 177.729 177.300 0.004 0.000 1.148 11 P CA 0.939 64.043 63.100 0.008 0.000 0.779 11 P CB 0.281 31.985 31.700 0.007 0.000 0.780 12 D N -3.289 117.114 120.400 0.004 0.000 2.440 12 D HA 0.027 4.667 4.640 -0.001 0.000 0.216 12 D C -0.193 176.105 176.300 -0.004 0.000 1.150 12 D CA 0.087 54.087 54.000 -0.001 0.000 0.832 12 D CB -0.558 40.242 40.800 -0.000 0.000 0.992 12 D HN -0.034 nan 8.370 nan 0.000 0.502 13 T N 2.092 116.645 114.554 -0.001 0.000 2.870 13 T HA 0.121 4.471 4.350 -0.001 0.000 0.300 13 T C 0.513 175.200 174.700 -0.021 0.000 0.989 13 T CA -0.190 61.907 62.100 -0.006 0.000 1.139 13 T CB 1.438 70.310 68.868 0.007 0.000 0.920 13 T HN -0.053 nan 8.240 nan 0.000 0.537 14 K N 2.630 123.006 120.400 -0.041 0.000 2.090 14 K HA 0.561 4.880 4.320 -0.001 0.000 0.250 14 K C -0.128 176.424 176.600 -0.081 0.000 1.004 14 K CA -0.560 55.691 56.287 -0.059 0.000 0.919 14 K CB 0.957 33.414 32.500 -0.072 0.000 1.045 14 K HN 0.476 nan 8.250 nan 0.000 0.471 15 L N 1.236 122.410 121.223 -0.080 0.000 2.354 15 L HA 0.511 4.851 4.340 -0.001 0.000 0.269 15 L C -0.472 176.335 176.870 -0.105 0.000 1.005 15 L CA -1.209 53.580 54.840 -0.086 0.000 0.819 15 L CB 1.597 43.627 42.059 -0.050 0.000 1.311 15 L HN 0.398 nan 8.230 nan 0.000 0.423 16 I N 2.308 122.808 120.570 -0.118 0.000 2.537 16 I HA 0.715 4.884 4.170 -0.001 0.000 0.276 16 I C 0.372 176.456 176.117 -0.055 0.000 1.063 16 I CA 0.518 61.753 61.300 -0.108 0.000 1.144 16 I CB 0.242 38.139 38.000 -0.172 0.000 1.252 16 I HN 0.815 nan 8.210 nan 0.000 0.480 17 G N 6.446 115.223 108.800 -0.038 0.000 2.527 17 G HA2 -0.310 3.650 3.960 -0.001 0.000 0.262 17 G HA3 -0.310 3.650 3.960 -0.001 0.000 0.262 17 G C 0.230 175.121 174.900 -0.016 0.000 1.153 17 G CA 0.369 45.459 45.100 -0.017 0.000 0.954 17 G HN 1.159 nan 8.290 nan 0.000 0.552 18 N N 0.530 119.224 118.700 -0.010 0.000 2.282 18 N HA 0.324 5.064 4.740 -0.001 0.000 0.240 18 N C 0.431 175.916 175.510 -0.041 0.000 1.182 18 N CA 0.018 53.053 53.050 -0.025 0.000 0.874 18 N CB 0.140 38.612 38.487 -0.026 0.000 1.126 18 N HN 0.660 nan 8.380 nan 0.000 0.516 19 M N 0.667 120.257 119.600 -0.017 0.000 2.423 19 M HA 0.531 5.011 4.480 -0.001 0.000 0.335 19 M C -0.150 176.152 176.300 0.004 0.000 1.177 19 M CA -0.851 54.458 55.300 0.015 0.000 1.038 19 M CB 1.968 34.624 32.600 0.092 0.000 1.641 19 M HN 0.106 nan 8.290 nan 0.000 0.455 20 A N 2.698 125.543 122.820 0.041 0.000 2.347 20 A HA 0.375 4.695 4.320 -0.001 0.000 0.287 20 A C -0.415 177.157 177.584 -0.021 0.000 1.199 20 A CA -0.503 51.545 52.037 0.018 0.000 0.851 20 A CB -0.096 18.940 19.000 0.060 0.000 1.118 20 A HN 0.780 nan 8.150 nan 0.000 0.525 21 L N 4.706 125.820 121.223 -0.180 0.000 2.382 21 L HA 0.194 4.534 4.340 -0.001 0.000 0.259 21 L C -0.514 176.261 176.870 -0.160 0.000 1.291 21 L CA -0.095 54.472 54.840 -0.455 0.000 1.176 21 L CB -0.650 41.142 42.059 -0.445 0.000 1.373 21 L HN 0.537 nan 8.230 nan 0.000 0.426 22 L N 4.827 126.097 121.223 0.079 0.000 2.417 22 L HA 0.427 4.766 4.340 -0.001 0.000 0.268 22 L C -1.858 175.116 176.870 0.175 0.000 1.158 22 L CA -2.062 52.860 54.840 0.138 0.000 0.819 22 L CB 0.111 42.274 42.059 0.173 0.000 1.112 22 L HN 0.326 nan 8.230 nan 0.000 0.458 23 P HA 0.447 nan 4.420 nan 0.000 0.274 23 P C -0.932 176.429 177.300 0.102 0.000 1.237 23 P CA -0.288 62.870 63.100 0.098 0.000 0.793 23 P CB 0.793 32.527 31.700 0.057 0.000 0.977 24 I N -2.698 117.928 120.570 0.092 0.000 3.006 24 I HA 0.628 4.797 4.170 -0.001 0.000 0.306 24 I C -0.830 175.321 176.117 0.057 0.000 1.250 24 I CA -1.658 59.684 61.300 0.071 0.000 0.996 24 I CB 2.773 40.817 38.000 0.072 0.000 1.261 24 I HN 0.024 nan 8.210 nan 0.000 0.442 25 R N 2.666 123.192 120.500 0.043 0.000 2.204 25 R HA 0.688 5.028 4.340 -0.001 0.000 0.341 25 R C -0.837 175.488 176.300 0.042 0.000 1.035 25 R CA 0.094 56.213 56.100 0.032 0.000 0.887 25 R CB 0.780 31.090 30.300 0.018 0.000 1.114 25 R HN 0.835 nan 8.270 nan 0.000 0.473 26 S N 2.030 117.755 115.700 0.041 0.000 2.567 26 S HA 0.164 4.633 4.470 -0.001 0.000 0.270 26 S C -0.336 174.261 174.600 -0.006 0.000 1.152 26 S CA -0.668 57.563 58.200 0.052 0.000 0.835 26 S CB 1.857 65.148 63.200 0.152 0.000 1.115 26 S HN 0.745 nan 8.310 nan 0.000 0.459 27 Q N 0.779 120.509 119.800 -0.117 0.000 2.352 27 Q HA 0.280 4.620 4.340 -0.001 0.000 0.212 27 Q C -0.576 175.314 176.000 -0.184 0.000 0.888 27 Q CA 0.135 55.829 55.803 -0.181 0.000 0.934 27 Q CB 0.328 28.899 28.738 -0.279 0.000 1.093 27 Q HN 0.652 nan 8.270 nan 0.000 0.523 28 F N 2.132 122.081 119.950 -0.002 0.000 2.506 28 F HA 0.068 4.594 4.527 -0.001 0.000 0.351 28 F C 0.828 176.630 175.800 0.003 0.000 1.136 28 F CA -0.078 57.921 58.000 -0.002 0.000 1.298 28 F CB 0.535 39.530 39.000 -0.008 0.000 1.145 28 F HN -0.263 nan 8.300 nan 0.000 0.593 29 K N 1.556 122.085 120.400 0.215 0.000 2.237 29 K HA 0.640 4.960 4.320 -0.001 0.000 0.270 29 K C 0.172 176.839 176.600 0.112 0.000 1.015 29 K CA -0.192 56.169 56.287 0.122 0.000 0.949 29 K CB 0.970 33.524 32.500 0.090 0.000 0.976 29 K HN 0.865 nan 8.250 nan 0.000 0.472 30 G N 1.445 110.299 108.800 0.090 0.000 2.339 30 G HA2 0.031 3.990 3.960 -0.001 0.000 0.302 30 G HA3 0.031 3.990 3.960 -0.001 0.000 0.302 30 G C -2.700 172.262 174.900 0.103 0.000 1.425 30 G CA -0.918 44.239 45.100 0.096 0.000 0.899 30 G HN 0.382 nan 8.290 nan 0.000 0.619 31 P HA 0.290 nan 4.420 nan 0.000 0.249 31 P C 0.819 178.166 177.300 0.079 0.000 1.241 31 P CA 0.834 63.975 63.100 0.069 0.000 0.781 31 P CB 0.201 31.914 31.700 0.023 0.000 1.088 32 A N 1.892 124.830 122.820 0.196 0.000 2.492 32 A HA 0.386 4.705 4.320 -0.001 0.000 0.254 32 A C -2.075 175.575 177.584 0.111 0.000 1.091 32 A CA -1.057 51.119 52.037 0.231 0.000 0.768 32 A CB -0.835 18.368 19.000 0.337 0.000 1.028 32 A HN 0.108 nan 8.150 nan 0.000 0.498 33 P HA 0.110 nan 4.420 nan 0.000 0.270 33 P C -0.312 177.020 177.300 0.053 0.000 1.227 33 P CA 0.003 63.127 63.100 0.040 0.000 0.788 33 P CB 0.416 32.129 31.700 0.022 0.000 0.926 34 R N 1.219 121.740 120.500 0.036 0.000 2.265 34 R HA 0.252 4.592 4.340 -0.001 0.000 0.314 34 R C 0.194 176.512 176.300 0.029 0.000 1.053 34 R CA -0.463 55.657 56.100 0.033 0.000 0.931 34 R CB 0.437 30.750 30.300 0.021 0.000 1.024 34 R HN 0.426 nan 8.270 nan 0.000 0.457 35 E N 1.392 121.610 120.200 0.031 0.000 2.259 35 E HA 0.050 4.399 4.350 -0.001 0.000 0.281 35 E C 0.427 177.037 176.600 0.016 0.000 1.027 35 E CA -0.163 56.252 56.400 0.026 0.000 0.838 35 E CB 1.215 30.933 29.700 0.030 0.000 1.066 35 E HN 0.634 nan 8.360 nan 0.000 0.401 36 T N 0.856 115.417 114.554 0.012 0.000 3.034 36 T HA 0.210 4.560 4.350 -0.001 0.000 0.248 36 T C 0.561 175.263 174.700 0.004 0.000 1.040 36 T CA 0.021 62.125 62.100 0.007 0.000 1.107 36 T CB 0.000 68.871 68.868 0.006 0.000 0.932 36 T HN 0.247 nan 8.240 nan 0.000 0.474 37 K N 2.099 122.501 120.400 0.005 0.000 2.188 37 K HA 0.137 4.457 4.320 -0.001 0.000 0.246 37 K C 0.700 177.297 176.600 -0.005 0.000 1.026 37 K CA 0.393 56.681 56.287 0.000 0.000 0.871 37 K CB 0.230 32.731 32.500 0.002 0.000 1.042 37 K HN 0.308 nan 8.250 nan 0.000 0.509 38 D N -1.002 119.391 120.400 -0.012 0.000 2.340 38 D HA -0.029 4.611 4.640 -0.001 0.000 0.220 38 D C -0.224 176.060 176.300 -0.027 0.000 1.039 38 D CA 0.194 54.183 54.000 -0.018 0.000 0.866 38 D CB 0.057 40.843 40.800 -0.023 0.000 0.913 38 D HN 0.346 nan 8.370 nan 0.000 0.523 39 T N -0.564 113.974 114.554 -0.027 0.000 2.903 39 T HA 0.569 4.918 4.350 -0.001 0.000 0.299 39 T C -1.179 173.511 174.700 -0.016 0.000 1.093 39 T CA -1.028 61.049 62.100 -0.037 0.000 1.002 39 T CB 2.376 71.202 68.868 -0.070 0.000 1.127 39 T HN 0.182 nan 8.240 nan 0.000 0.488 40 D N -0.019 120.375 120.400 -0.010 0.000 2.652 40 D HA 0.437 5.077 4.640 -0.001 0.000 0.285 40 D C 0.931 177.242 176.300 0.019 0.000 1.173 40 D CA -1.020 52.989 54.000 0.015 0.000 0.981 40 D CB 0.473 41.291 40.800 0.029 0.000 1.440 40 D HN 0.317 nan 8.370 nan 0.000 0.485 41 I N 0.392 120.991 120.570 0.048 0.000 2.236 41 I HA -0.234 3.936 4.170 -0.001 0.000 0.249 41 I C 1.620 177.763 176.117 0.044 0.000 1.102 41 I CA 1.527 62.865 61.300 0.064 0.000 1.365 41 I CB -0.109 37.951 38.000 0.101 0.000 1.051 41 I HN 0.430 nan 8.210 nan 0.000 0.420 42 V N 0.601 120.533 119.914 0.030 0.000 2.358 42 V HA -0.268 3.852 4.120 -0.001 0.000 0.246 42 V C 2.192 178.289 176.094 0.005 0.000 1.047 42 V CA 2.161 64.471 62.300 0.017 0.000 1.035 42 V CB -0.860 30.969 31.823 0.010 0.000 0.658 42 V HN 0.421 nan 8.190 nan 0.000 0.452 43 D N -0.417 119.978 120.400 -0.007 0.000 2.117 43 D HA -0.188 4.451 4.640 -0.001 0.000 0.197 43 D C 2.142 178.416 176.300 -0.043 0.000 0.987 43 D CA 1.321 55.307 54.000 -0.023 0.000 0.829 43 D CB -0.038 40.732 40.800 -0.050 0.000 0.961 43 D HN 0.551 nan 8.370 nan 0.000 0.460 44 E N 0.574 120.728 120.200 -0.077 0.000 2.051 44 E HA -0.162 4.188 4.350 -0.001 0.000 0.192 44 E C 2.048 178.574 176.600 -0.124 0.000 0.991 44 E CA 0.973 57.264 56.400 -0.182 0.000 0.799 44 E CB 0.056 29.698 29.700 -0.096 0.000 0.748 44 E HN 0.149 nan 8.360 nan 0.000 0.449 45 A N 0.827 123.658 122.820 0.019 0.000 1.902 45 A HA -0.158 4.162 4.320 -0.001 0.000 0.217 45 A C 2.110 179.758 177.584 0.107 0.000 1.181 45 A CA 1.145 53.230 52.037 0.081 0.000 0.623 45 A CB -0.516 18.519 19.000 0.058 0.000 0.818 45 A HN 0.288 nan 8.150 nan 0.000 0.443 46 I N -2.149 118.467 120.570 0.077 0.000 2.439 46 I HA -0.198 3.972 4.170 -0.001 0.000 0.251 46 I C 2.404 178.656 176.117 0.224 0.000 1.139 46 I CA 1.244 62.623 61.300 0.132 0.000 1.438 46 I CB -0.266 37.773 38.000 0.065 0.000 1.085 46 I HN 0.524 nan 8.210 nan 0.000 0.427 47 Y N 0.754 121.036 120.300 -0.030 0.000 2.220 47 Y HA -0.245 4.304 4.550 -0.001 0.000 0.291 47 Y C 2.104 177.991 175.900 -0.021 0.000 1.129 47 Y CA 1.553 59.600 58.100 -0.088 0.000 1.161 47 Y CB -0.271 38.012 38.460 -0.295 0.000 0.997 47 Y HN 0.086 nan 8.280 nan 0.000 0.522 48 Y N -1.383 118.892 120.300 -0.041 0.000 2.519 48 Y HA -0.059 4.491 4.550 -0.000 0.000 0.287 48 Y C 2.127 177.951 175.900 -0.126 0.000 1.128 48 Y CA -0.075 57.909 58.100 -0.193 0.000 1.282 48 Y CB -1.385 37.056 38.460 -0.033 0.000 1.027 48 Y HN 0.227 nan 8.280 nan 0.000 0.551 49 F N 1.770 121.705 119.950 -0.026 0.000 2.032 49 F HA -0.371 4.156 4.527 -0.001 0.000 0.297 49 F C 2.136 177.804 175.800 -0.221 0.000 1.125 49 F CA 2.137 60.059 58.000 -0.130 0.000 1.202 49 F CB -0.402 38.551 39.000 -0.078 0.000 0.958 49 F HN -0.098 nan 8.300 nan 0.000 0.491 50 K N -0.204 119.925 120.400 -0.452 0.000 2.173 50 K HA -0.223 4.097 4.320 -0.001 0.000 0.207 50 K C 2.121 178.617 176.600 -0.173 0.000 1.046 50 K CA 1.297 57.191 56.287 -0.656 0.000 0.929 50 K CB -0.506 31.718 32.500 -0.461 0.000 0.720 50 K HN 0.463 nan 8.250 nan 0.000 0.453 51 A N 1.337 124.135 122.820 -0.038 0.000 1.862 51 A HA -0.060 4.260 4.320 -0.001 0.000 0.211 51 A C 1.795 179.638 177.584 0.430 0.000 1.220 51 A CA 0.737 52.934 52.037 0.267 0.000 0.616 51 A CB -0.363 18.788 19.000 0.252 0.000 0.878 51 A HN 0.133 nan 8.150 nan 0.000 0.453 52 N N 0.418 119.271 118.700 0.256 0.000 2.094 52 N HA -0.159 4.581 4.740 -0.001 0.000 0.191 52 N C 1.652 177.345 175.510 0.304 0.000 1.023 52 N CA 1.515 54.731 53.050 0.276 0.000 0.857 52 N CB -0.715 37.719 38.487 -0.088 0.000 1.013 52 N HN 0.217 nan 8.380 nan 0.000 0.426 53 V N 0.181 119.987 119.914 -0.181 0.000 2.688 53 V HA -0.199 3.921 4.120 -0.001 0.000 0.256 53 V C 1.440 177.525 176.094 -0.015 0.000 1.084 53 V CA 1.429 63.584 62.300 -0.241 0.000 1.103 53 V CB -0.537 30.707 31.823 -0.964 0.000 0.688 53 V HN 0.167 nan 8.190 nan 0.000 0.480 54 F N -1.177 118.853 119.950 0.134 0.000 2.456 54 F HA 0.193 4.719 4.527 -0.001 0.000 0.298 54 F C 1.007 176.820 175.800 0.023 0.000 1.104 54 F CA 0.047 58.078 58.000 0.052 0.000 1.435 54 F CB -0.238 38.731 39.000 -0.051 0.000 1.078 54 F HN 0.061 nan 8.300 nan 0.000 0.546 55 F N 0.736 120.873 119.950 0.311 0.000 2.518 55 F HA 0.091 4.618 4.527 0.000 0.000 0.359 55 F C 1.376 177.232 175.800 0.093 0.000 1.118 55 F CA 0.136 58.267 58.000 0.218 0.000 1.287 55 F CB 0.560 39.732 39.000 0.287 0.000 1.132 55 F HN -0.314 nan 8.300 nan 0.000 0.587 56 K N 0.911 121.417 120.400 0.176 0.000 2.308 56 K HA 0.149 4.468 4.320 -0.001 0.000 0.197 56 K C -0.202 176.419 176.600 0.034 0.000 1.049 56 K CA 0.507 56.826 56.287 0.053 0.000 0.991 56 K CB 0.138 32.657 32.500 0.032 0.000 0.836 56 K HN 0.406 nan 8.250 nan 0.000 0.500 57 N N -0.328 118.452 118.700 0.134 0.000 2.319 57 N HA 0.192 4.932 4.740 -0.001 0.000 0.305 57 N C -1.576 174.047 175.510 0.187 0.000 1.103 57 N CA -0.446 52.671 53.050 0.113 0.000 0.815 57 N CB 1.734 40.281 38.487 0.102 0.000 1.288 57 N HN -0.098 nan 8.380 nan 0.000 0.493 58 Y N 0.226 120.517 120.300 -0.015 0.000 2.330 58 Y HA 0.106 4.656 4.550 -0.000 0.000 0.324 58 Y C -0.566 175.375 175.900 0.069 0.000 1.093 58 Y CA -0.706 57.399 58.100 0.008 0.000 1.103 58 Y CB 1.231 39.660 38.460 -0.051 0.000 1.183 58 Y HN 0.483 nan 8.280 nan 0.000 0.433 59 E N 6.881 127.015 120.200 -0.108 0.000 2.223 59 E HA 0.277 4.626 4.350 -0.001 0.000 0.282 59 E C -0.838 175.820 176.600 0.097 0.000 1.046 59 E CA -0.376 56.025 56.400 0.002 0.000 0.857 59 E CB 0.642 30.299 29.700 -0.071 0.000 1.055 59 E HN 0.685 nan 8.360 nan 0.000 0.409 60 I N 6.379 127.042 120.570 0.155 0.000 2.347 60 I HA 0.005 4.175 4.170 -0.001 0.000 0.294 60 I C 1.041 177.222 176.117 0.108 0.000 1.090 60 I CA 0.083 61.500 61.300 0.195 0.000 1.314 60 I CB 0.574 38.661 38.000 0.145 0.000 1.423 60 I HN 0.601 nan 8.210 nan 0.000 0.503 61 K N 3.967 124.444 120.400 0.128 0.000 2.202 61 K HA 0.135 4.454 4.320 -0.001 0.000 0.201 61 K C 0.322 176.957 176.600 0.058 0.000 1.051 61 K CA 0.565 56.875 56.287 0.038 0.000 0.977 61 K CB 0.249 32.722 32.500 -0.045 0.000 0.792 61 K HN 0.531 nan 8.250 nan 0.000 0.469 62 N N 0.146 118.910 118.700 0.106 0.000 2.509 62 N HA 0.038 4.778 4.740 -0.001 0.000 0.280 62 N C 0.105 175.662 175.510 0.079 0.000 1.306 62 N CA -0.335 52.764 53.050 0.082 0.000 0.782 62 N CB 1.429 39.971 38.487 0.091 0.000 1.493 62 N HN -0.013 nan 8.380 nan 0.000 0.498 63 E N -0.406 119.823 120.200 0.049 0.000 2.478 63 E HA -0.006 4.344 4.350 -0.001 0.000 0.198 63 E C 0.900 177.537 176.600 0.062 0.000 1.046 63 E CA 0.337 56.754 56.400 0.027 0.000 0.870 63 E CB -0.114 29.591 29.700 0.008 0.000 0.818 63 E HN 0.560 nan 8.360 nan 0.000 0.527 64 A N 1.890 124.768 122.820 0.095 0.000 1.970 64 A HA -0.115 4.204 4.320 -0.001 0.000 0.216 64 A C 1.712 179.396 177.584 0.166 0.000 1.170 64 A CA 1.064 53.178 52.037 0.128 0.000 0.645 64 A CB -0.060 19.018 19.000 0.131 0.000 0.816 64 A HN 0.011 nan 8.150 nan 0.000 0.447 65 D N -0.007 120.507 120.400 0.190 0.000 2.144 65 D HA -0.108 4.532 4.640 -0.001 0.000 0.200 65 D C 2.109 178.526 176.300 0.195 0.000 0.978 65 D CA 0.871 55.025 54.000 0.257 0.000 0.833 65 D CB -0.319 40.714 40.800 0.389 0.000 0.961 65 D HN 0.405 nan 8.370 nan 0.000 0.470 66 R N 0.177 120.743 120.500 0.110 0.000 2.096 66 R HA -0.067 4.273 4.340 -0.001 0.000 0.235 66 R C 2.196 178.647 176.300 0.251 0.000 1.127 66 R CA 1.275 57.391 56.100 0.026 0.000 0.968 66 R CB -0.436 29.686 30.300 -0.297 0.000 0.861 66 R HN 0.161 nan 8.270 nan 0.000 0.440 67 T N 1.673 116.357 114.554 0.217 0.000 2.812 67 T HA -0.086 4.264 4.350 -0.001 0.000 0.264 67 T C 1.736 176.586 174.700 0.251 0.000 1.042 67 T CA 0.736 62.995 62.100 0.265 0.000 1.140 67 T CB -0.186 68.823 68.868 0.235 0.000 0.870 67 T HN 0.071 nan 8.240 nan 0.000 0.445 68 L N 1.302 122.644 121.223 0.197 0.000 2.042 68 L HA 0.017 4.357 4.340 -0.001 0.000 0.210 68 L C 2.102 179.028 176.870 0.092 0.000 1.076 68 L CA 1.533 56.461 54.840 0.146 0.000 0.749 68 L CB -0.738 41.416 42.059 0.159 0.000 0.893 68 L HN 0.263 nan 8.230 nan 0.000 0.432 69 I N -1.759 118.886 120.570 0.124 0.000 2.226 69 I HA -0.344 3.826 4.170 -0.001 0.000 0.245 69 I C 2.380 178.628 176.117 0.217 0.000 1.100 69 I CA 1.653 63.045 61.300 0.153 0.000 1.374 69 I CB -0.461 37.703 38.000 0.273 0.000 1.057 69 I HN 0.345 nan 8.210 nan 0.000 0.413 70 Y N 1.643 122.072 120.300 0.215 0.000 2.128 70 Y HA -0.259 4.290 4.550 -0.001 0.000 0.284 70 Y C 2.341 178.286 175.900 0.075 0.000 1.154 70 Y CA 1.768 59.963 58.100 0.158 0.000 1.149 70 Y CB -0.217 38.355 38.460 0.188 0.000 0.976 70 Y HN 0.038 nan 8.280 nan 0.000 0.505 71 I N -0.912 119.745 120.570 0.145 0.000 2.315 71 I HA -0.307 3.862 4.170 -0.001 0.000 0.248 71 I C 2.170 178.266 176.117 -0.035 0.000 1.117 71 I CA 1.646 62.977 61.300 0.052 0.000 1.404 71 I CB -0.674 37.376 38.000 0.084 0.000 1.071 71 I HN 0.208 nan 8.210 nan 0.000 0.419 72 T N 1.365 115.886 114.554 -0.055 0.000 2.708 72 T HA -0.111 4.239 4.350 -0.001 0.000 0.266 72 T C 1.973 176.644 174.700 -0.047 0.000 1.037 72 T CA 1.253 63.299 62.100 -0.089 0.000 1.146 72 T CB -0.327 68.289 68.868 -0.420 0.000 0.865 72 T HN 0.240 nan 8.240 nan 0.000 0.435 73 L N -0.378 120.814 121.223 -0.052 0.000 2.083 73 L HA -0.102 4.238 4.340 -0.001 0.000 0.209 73 L C 2.400 179.162 176.870 -0.180 0.000 1.083 73 L CA 1.364 56.170 54.840 -0.057 0.000 0.752 73 L CB -0.500 41.496 42.059 -0.105 0.000 0.899 73 L HN 0.264 nan 8.230 nan 0.000 0.433 74 Y N 0.577 120.622 120.300 -0.426 0.000 2.200 74 Y HA -0.184 4.366 4.550 -0.001 0.000 0.290 74 Y C 2.359 178.049 175.900 -0.350 0.000 1.137 74 Y CA 1.098 58.908 58.100 -0.482 0.000 1.163 74 Y CB -0.175 37.960 38.460 -0.542 0.000 0.988 74 Y HN 0.013 nan 8.280 nan 0.000 0.518 75 I N -0.821 119.506 120.570 -0.406 0.000 2.248 75 I HA -0.388 3.782 4.170 -0.001 0.000 0.248 75 I C 2.365 178.147 176.117 -0.558 0.000 1.107 75 I CA 1.645 62.597 61.300 -0.580 0.000 1.373 75 I CB -0.488 37.056 38.000 -0.758 0.000 1.055 75 I HN 0.141 nan 8.210 nan 0.000 0.418 76 S N 0.139 115.635 115.700 -0.339 0.000 2.368 76 S HA -0.148 4.321 4.470 -0.001 0.000 0.224 76 S C 1.883 176.361 174.600 -0.202 0.000 1.029 76 S CA 1.035 59.151 58.200 -0.140 0.000 0.988 76 S CB -0.177 63.042 63.200 0.032 0.000 0.838 76 S HN 0.411 nan 8.310 nan 0.000 0.462 77 E N 0.802 120.811 120.200 -0.319 0.000 2.110 77 E HA -0.111 4.239 4.350 -0.001 0.000 0.193 77 E C 2.312 178.707 176.600 -0.342 0.000 0.988 77 E CA 0.791 57.009 56.400 -0.303 0.000 0.804 77 E CB -0.628 28.822 29.700 -0.417 0.000 0.745 77 E HN 0.511 nan 8.360 nan 0.000 0.458 78 C N 0.661 119.632 119.300 -0.548 0.000 2.446 78 C HA -0.048 4.412 4.460 -0.001 0.000 0.277 78 C C 2.845 177.684 174.990 -0.252 0.000 1.275 78 C CA 0.253 59.012 59.018 -0.431 0.000 1.727 78 C CB -1.147 26.275 27.740 -0.530 0.000 2.010 78 C HN 0.365 nan 8.230 nan 0.000 0.486 79 L N 0.519 121.599 121.223 -0.238 0.000 2.131 79 L HA -0.168 4.171 4.340 -0.001 0.000 0.210 79 L C 2.559 179.389 176.870 -0.066 0.000 1.092 79 L CA 1.350 56.116 54.840 -0.123 0.000 0.759 79 L CB -0.582 41.454 42.059 -0.038 0.000 0.903 79 L HN 0.300 nan 8.230 nan 0.000 0.435 80 K N 0.288 120.647 120.400 -0.069 0.000 2.057 80 K HA -0.187 4.133 4.320 -0.001 0.000 0.207 80 K C 2.112 178.696 176.600 -0.027 0.000 1.049 80 K CA 1.416 57.684 56.287 -0.032 0.000 0.931 80 K CB 0.047 32.533 32.500 -0.022 0.000 0.714 80 K HN -0.041 nan 8.250 nan 0.000 0.440 81 K N -0.264 120.112 120.400 -0.040 0.000 2.076 81 K HA 0.048 4.368 4.320 -0.001 0.000 0.204 81 K C 1.619 178.214 176.600 -0.008 0.000 1.051 81 K CA 0.634 56.911 56.287 -0.016 0.000 0.949 81 K CB -0.178 32.314 32.500 -0.012 0.000 0.726 81 K HN -0.056 nan 8.250 nan 0.000 0.443 82 L N 1.632 122.836 121.223 -0.030 0.000 2.265 82 L HA -0.128 4.212 4.340 -0.001 0.000 0.215 82 L C 2.301 179.150 176.870 -0.035 0.000 1.117 82 L CA 1.500 56.333 54.840 -0.012 0.000 0.782 82 L CB -0.655 41.358 42.059 -0.077 0.000 0.914 82 L HN 0.332 nan 8.230 nan 0.000 0.441 83 Q N -0.074 119.704 119.800 -0.037 0.000 2.096 83 Q HA -0.179 4.161 4.340 -0.001 0.000 0.204 83 Q C 0.261 176.252 176.000 -0.015 0.000 0.982 83 Q CA 1.318 57.101 55.803 -0.033 0.000 0.850 83 Q CB 0.231 28.957 28.738 -0.020 0.000 0.901 83 Q HN 0.159 nan 8.270 nan 0.000 0.422 84 K N 1.403 121.805 120.400 0.003 0.000 2.360 84 K HA 0.244 4.564 4.320 -0.001 0.000 0.235 84 K C -0.849 175.774 176.600 0.039 0.000 1.077 84 K CA -0.118 56.178 56.287 0.016 0.000 1.035 84 K CB 0.465 32.971 32.500 0.010 0.000 1.623 84 K HN 0.346 nan 8.250 nan 0.000 0.462 85 C N -0.764 118.576 119.300 0.066 0.000 3.307 85 C HA 0.526 4.986 4.460 -0.001 0.000 0.333 85 C C -1.010 174.065 174.990 0.141 0.000 1.291 85 C CA -1.157 57.925 59.018 0.106 0.000 1.273 85 C CB 0.982 28.818 27.740 0.161 0.000 1.580 85 C HN 0.595 nan 8.230 nan 0.000 0.481 86 N N 1.793 120.565 118.700 0.120 0.000 2.844 86 N HA 0.649 5.389 4.740 -0.001 0.000 0.268 86 N C -0.926 174.638 175.510 0.090 0.000 1.574 86 N CA 0.381 53.502 53.050 0.119 0.000 0.838 86 N CB 1.205 39.732 38.487 0.067 0.000 1.177 86 N HN 1.351 nan 8.380 nan 0.000 0.495 87 S N -1.685 114.082 115.700 0.112 0.000 2.866 87 S HA 0.021 4.490 4.470 -0.001 0.000 0.267 87 S C 0.134 174.412 174.600 -0.537 0.000 0.760 87 S CA -0.995 57.147 58.200 -0.098 0.000 0.946 87 S CB 0.543 63.694 63.200 -0.082 0.000 1.191 87 S HN 0.251 nan 8.310 nan 0.000 0.521 88 K N 1.227 121.192 120.400 -0.726 0.000 2.097 88 K HA -0.092 4.227 4.320 -0.001 0.000 0.205 88 K C 2.177 178.450 176.600 -0.545 0.000 1.050 88 K CA 2.030 57.687 56.287 -1.050 0.000 0.938 88 K CB -0.450 31.706 32.500 -0.575 0.000 0.718 88 K HN 0.759 nan 8.250 nan 0.000 0.442 89 S N 0.560 116.074 115.700 -0.309 0.000 2.348 89 S HA -0.255 4.215 4.470 -0.001 0.000 0.221 89 S C 2.144 176.656 174.600 -0.147 0.000 1.033 89 S CA 1.175 59.268 58.200 -0.178 0.000 1.010 89 S CB -0.621 62.511 63.200 -0.113 0.000 0.891 89 S HN 0.442 nan 8.310 nan 0.000 0.442 90 Q N 1.669 121.390 119.800 -0.133 0.000 2.061 90 Q HA -0.111 4.229 4.340 -0.001 0.000 0.204 90 Q C 2.290 178.254 176.000 -0.061 0.000 0.984 90 Q CA 1.834 57.594 55.803 -0.071 0.000 0.846 90 Q CB -1.035 27.681 28.738 -0.037 0.000 0.902 90 Q HN 0.707 nan 8.270 nan 0.000 0.421 91 G N -0.177 108.556 108.800 -0.111 0.000 2.442 91 G HA2 -0.357 3.602 3.960 -0.001 0.000 0.219 91 G HA3 -0.357 3.602 3.960 -0.001 0.000 0.219 91 G C 1.381 176.266 174.900 -0.024 0.000 1.141 91 G CA 1.372 46.462 45.100 -0.016 0.000 0.763 91 G HN 0.623 nan 8.290 nan 0.000 0.554 92 E N 0.445 120.596 120.200 -0.082 0.000 2.106 92 E HA -0.067 4.283 4.350 -0.001 0.000 0.192 92 E C 2.503 179.102 176.600 -0.001 0.000 0.984 92 E CA 2.353 58.732 56.400 -0.035 0.000 0.806 92 E CB -0.880 28.789 29.700 -0.052 0.000 0.750 92 E HN 0.698 nan 8.360 nan 0.000 0.458 93 K N 0.747 121.141 120.400 -0.010 0.000 2.025 93 K HA -0.094 4.225 4.320 -0.001 0.000 0.207 93 K C 2.181 178.791 176.600 0.017 0.000 1.049 93 K CA 1.593 57.885 56.287 0.007 0.000 0.933 93 K CB -0.640 31.859 32.500 -0.002 0.000 0.714 93 K HN 0.573 nan 8.250 nan 0.000 0.438 94 E N -0.581 119.628 120.200 0.016 0.000 2.160 94 E HA -0.117 4.233 4.350 -0.001 0.000 0.195 94 E C 2.100 178.719 176.600 0.031 0.000 0.991 94 E CA 1.518 57.933 56.400 0.024 0.000 0.810 94 E CB -0.135 29.582 29.700 0.027 0.000 0.742 94 E HN 0.478 nan 8.360 nan 0.000 0.466 95 M N -1.016 118.600 119.600 0.026 0.000 2.254 95 M HA -0.101 4.379 4.480 -0.001 0.000 0.265 95 M C 2.334 178.656 176.300 0.037 0.000 1.066 95 M CA 1.412 56.729 55.300 0.029 0.000 1.123 95 M CB -0.338 32.270 32.600 0.013 0.000 1.388 95 M HN 0.408 nan 8.290 nan 0.000 0.425 96 Y N -1.408 118.911 120.300 0.032 0.000 2.163 96 Y HA -0.199 4.351 4.550 -0.001 0.000 0.288 96 Y C 2.514 178.430 175.900 0.026 0.000 1.136 96 Y CA 2.240 60.355 58.100 0.025 0.000 1.147 96 Y CB -1.823 36.669 38.460 0.054 0.000 0.987 96 Y HN 0.360 nan 8.280 nan 0.000 0.509 97 T N 0.621 115.196 114.554 0.035 0.000 2.652 97 T HA -0.183 4.166 4.350 -0.001 0.000 0.267 97 T C 2.047 176.783 174.700 0.061 0.000 1.039 97 T CA 1.463 63.584 62.100 0.035 0.000 1.153 97 T CB -0.720 68.164 68.868 0.026 0.000 0.863 97 T HN 0.438 nan 8.240 nan 0.000 0.428 98 L N 1.230 122.512 121.223 0.098 0.000 2.012 98 L HA -0.077 4.263 4.340 -0.001 0.000 0.210 98 L C 2.725 179.783 176.870 0.312 0.000 1.073 98 L CA 2.243 57.207 54.840 0.206 0.000 0.748 98 L CB -1.582 40.597 42.059 0.200 0.000 0.891 98 L HN 0.423 nan 8.230 nan 0.000 0.431 99 G N -0.157 108.765 108.800 0.202 0.000 2.432 99 G HA2 -0.237 3.723 3.960 -0.001 0.000 0.219 99 G HA3 -0.237 3.723 3.960 -0.001 0.000 0.219 99 G C 1.481 176.410 174.900 0.048 0.000 1.135 99 G CA 0.559 45.721 45.100 0.102 0.000 0.767 99 G HN 0.335 nan 8.290 nan 0.000 0.550 100 I N 1.882 122.475 120.570 0.039 0.000 2.584 100 I HA 0.002 4.171 4.170 -0.001 0.000 0.255 100 I C 1.990 178.117 176.117 0.017 0.000 1.145 100 I CA 0.743 62.051 61.300 0.014 0.000 1.462 100 I CB -1.556 36.447 38.000 0.005 0.000 1.102 100 I HN 0.208 nan 8.210 nan 0.000 0.433 101 T N 1.397 115.957 114.554 0.010 0.000 2.946 101 T HA -0.128 4.221 4.350 -0.001 0.000 0.312 101 T C 0.523 175.155 174.700 -0.114 0.000 1.066 101 T CA -0.219 61.820 62.100 -0.101 0.000 1.138 101 T CB 0.290 69.015 68.868 -0.238 0.000 1.014 101 T HN 0.286 nan 8.240 nan 0.000 0.544 102 N N 3.256 121.871 118.700 -0.141 0.000 2.415 102 N HA 0.114 4.854 4.740 -0.001 0.000 0.250 102 N C -1.122 174.316 175.510 -0.120 0.000 1.127 102 N CA -0.318 52.690 53.050 -0.070 0.000 0.945 102 N CB -0.227 38.234 38.487 -0.044 0.000 1.196 102 N HN 0.542 nan 8.380 nan 0.000 0.499 103 F N 4.015 123.995 119.950 0.051 0.000 2.375 103 F HA 0.385 4.912 4.527 -0.000 0.000 0.333 103 F C -1.162 174.696 175.800 0.098 0.000 1.104 103 F CA -1.516 56.540 58.000 0.093 0.000 1.149 103 F CB 0.708 39.792 39.000 0.140 0.000 1.190 103 F HN 0.399 nan 8.300 nan 0.000 0.533 104 P HA 0.108 nan 4.420 nan 0.000 0.267 104 P C -0.756 176.656 177.300 0.187 0.000 1.200 104 P CA 0.193 63.432 63.100 0.230 0.000 0.772 104 P CB 0.821 32.685 31.700 0.272 0.000 0.855 105 I N -1.746 118.788 120.570 -0.061 0.000 3.067 105 I HA 0.613 4.783 4.170 -0.001 0.000 0.312 105 I C -2.810 172.871 176.117 -0.728 0.000 1.073 105 I CA -3.821 57.226 61.300 -0.423 0.000 1.016 105 I CB 1.524 39.377 38.000 -0.245 0.000 1.227 105 I HN -0.007 nan 8.210 nan 0.000 0.456 106 P HA 0.097 nan 4.420 nan 0.000 0.261 106 P C 0.670 177.849 177.300 -0.200 0.000 1.173 106 P CA 1.503 64.195 63.100 -0.680 0.000 0.760 106 P CB 0.513 31.998 31.700 -0.358 0.000 0.783 107 G N 2.053 110.841 108.800 -0.019 0.000 2.313 107 G HA2 -0.186 3.774 3.960 -0.001 0.000 0.215 107 G HA3 -0.186 3.774 3.960 -0.001 0.000 0.215 107 G C -0.007 174.919 174.900 0.043 0.000 1.023 107 G CA -0.382 44.731 45.100 0.022 0.000 0.626 107 G HN 0.543 nan 8.290 nan 0.000 0.503 108 E N 1.751 121.975 120.200 0.040 0.000 2.319 108 E HA 0.466 4.816 4.350 -0.001 0.000 0.268 108 E C -2.598 174.075 176.600 0.121 0.000 1.050 108 E CA -1.775 54.666 56.400 0.068 0.000 0.878 108 E CB 1.265 31.000 29.700 0.058 0.000 1.066 108 E HN 0.166 nan 8.360 nan 0.000 0.406 109 P HA 0.170 nan 4.420 nan 0.000 0.285 109 P C 0.313 177.676 177.300 0.105 0.000 1.259 109 P CA 0.143 63.298 63.100 0.092 0.000 0.794 109 P CB 1.047 32.784 31.700 0.061 0.000 0.940 110 G N 1.907 110.773 108.800 0.109 0.000 2.231 110 G HA2 -0.211 3.749 3.960 -0.001 0.000 0.206 110 G HA3 -0.211 3.749 3.960 -0.001 0.000 0.206 110 G C -0.403 174.587 174.900 0.150 0.000 0.996 110 G CA -0.549 44.616 45.100 0.108 0.000 0.645 110 G HN 0.503 nan 8.290 nan 0.000 0.498 111 F N 4.931 124.900 119.950 0.031 0.000 2.385 111 F HA 0.664 5.189 4.527 -0.002 0.000 0.360 111 F C -1.812 173.984 175.800 -0.006 0.000 1.122 111 F CA -2.655 55.353 58.000 0.014 0.000 1.090 111 F CB 1.742 40.744 39.000 0.003 0.000 1.150 111 F HN -0.006 nan 8.300 nan 0.000 0.472 112 P HA 0.214 nan 4.420 nan 0.000 0.274 112 P C 0.006 176.951 177.300 -0.593 0.000 1.256 112 P CA -0.077 62.765 63.100 -0.429 0.000 0.795 112 P CB 1.451 32.945 31.700 -0.344 0.000 1.038 113 L N -2.127 118.976 121.223 -0.200 0.000 4.089 113 L HA -0.214 4.126 4.340 -0.001 0.000 0.408 113 L C 1.002 178.017 176.870 0.242 0.000 1.184 113 L CA 0.048 54.894 54.840 0.010 0.000 0.947 113 L CB -2.304 39.767 42.059 0.021 0.000 2.066 113 L HN 0.412 nan 8.230 nan 0.000 0.851 114 N N 0.685 119.519 118.700 0.224 0.000 2.585 114 N HA 0.002 4.742 4.740 -0.001 0.000 0.188 114 N C 1.675 177.328 175.510 0.239 0.000 1.102 114 N CA 1.268 54.511 53.050 0.321 0.000 0.920 114 N CB 0.168 38.802 38.487 0.244 0.000 0.963 114 N HN 0.683 nan 8.380 nan 0.000 0.447 115 A N -0.615 122.321 122.820 0.193 0.000 2.195 115 A HA 0.229 4.549 4.320 -0.001 0.000 0.210 115 A C 1.900 179.581 177.584 0.160 0.000 1.165 115 A CA 0.161 52.285 52.037 0.145 0.000 0.806 115 A CB 0.206 19.267 19.000 0.101 0.000 0.847 115 A HN 0.188 nan 8.150 nan 0.000 0.482 116 I N -2.165 118.551 120.570 0.242 0.000 4.323 116 I HA 0.187 4.357 4.170 -0.001 0.000 0.328 116 I C -0.598 175.633 176.117 0.189 0.000 1.310 116 I CA 0.087 61.510 61.300 0.206 0.000 1.186 116 I CB 0.631 38.758 38.000 0.211 0.000 1.130 116 I HN 0.187 nan 8.210 nan 0.000 0.411 117 Y N 1.170 121.586 120.300 0.193 0.000 2.341 117 Y HA 0.609 5.160 4.550 0.002 0.000 0.337 117 Y C 0.498 176.461 175.900 0.105 0.000 1.014 117 Y CA -1.257 56.953 58.100 0.184 0.000 1.111 117 Y CB 1.271 39.921 38.460 0.315 0.000 1.194 117 Y HN -0.091 nan 8.280 nan 0.000 0.462 118 A N 4.593 127.509 122.820 0.160 0.000 2.366 118 A HA 0.346 4.665 4.320 -0.001 0.000 0.272 118 A C 0.140 177.765 177.584 0.069 0.000 1.135 118 A CA -0.765 51.327 52.037 0.092 0.000 0.804 118 A CB 0.101 19.127 19.000 0.044 0.000 1.064 118 A HN 0.770 nan 8.150 nan 0.000 0.499 119 K N 4.114 124.542 120.400 0.046 0.000 2.202 119 K HA 0.317 4.637 4.320 -0.001 0.000 0.264 119 K C -2.338 174.259 176.600 -0.006 0.000 1.010 119 K CA -1.255 55.034 56.287 0.004 0.000 0.940 119 K CB 0.510 33.017 32.500 0.012 0.000 0.983 119 K HN 0.462 nan 8.250 nan 0.000 0.475 120 P HA -0.006 nan 4.420 nan 0.000 0.267 120 P C -0.354 176.938 177.300 -0.013 0.000 1.209 120 P CA 0.025 63.112 63.100 -0.023 0.000 0.763 120 P CB 1.320 33.000 31.700 -0.034 0.000 0.816 121 A N 4.242 127.056 122.820 -0.010 0.000 2.014 121 A HA -0.086 4.233 4.320 -0.001 0.000 0.218 121 A C 0.890 178.470 177.584 -0.006 0.000 1.163 121 A CA 1.288 53.322 52.037 -0.005 0.000 0.652 121 A CB -0.743 18.254 19.000 -0.005 0.000 0.808 121 A HN 0.801 nan 8.150 nan 0.000 0.449 122 N N -3.778 114.916 118.700 -0.010 0.000 2.902 122 N HA 0.418 5.158 4.740 -0.001 0.000 0.268 122 N C -0.117 175.386 175.510 -0.011 0.000 1.450 122 N CA -0.500 52.545 53.050 -0.009 0.000 0.819 122 N CB 0.747 39.229 38.487 -0.008 0.000 1.540 122 N HN -0.187 nan 8.380 nan 0.000 0.545 123 K N -0.230 120.164 120.400 -0.009 0.000 2.147 123 K HA -0.086 4.233 4.320 -0.001 0.000 0.205 123 K C 1.664 178.258 176.600 -0.011 0.000 1.049 123 K CA 1.558 57.839 56.287 -0.009 0.000 0.936 123 K CB -0.157 32.339 32.500 -0.007 0.000 0.722 123 K HN 0.647 nan 8.250 nan 0.000 0.446 124 Q N 0.334 120.128 119.800 -0.011 0.000 1.990 124 Q HA -0.181 4.158 4.340 -0.001 0.000 0.200 124 Q C 1.944 177.934 176.000 -0.016 0.000 0.980 124 Q CA 1.786 57.582 55.803 -0.012 0.000 0.832 124 Q CB -0.171 28.560 28.738 -0.012 0.000 0.897 124 Q HN 0.441 nan 8.270 nan 0.000 0.427 125 E N 0.118 120.306 120.200 -0.019 0.000 2.130 125 E HA -0.261 4.089 4.350 -0.001 0.000 0.196 125 E C 1.440 178.024 176.600 -0.026 0.000 0.998 125 E CA 1.601 57.986 56.400 -0.025 0.000 0.806 125 E CB -0.005 29.681 29.700 -0.023 0.000 0.738 125 E HN 0.376 nan 8.360 nan 0.000 0.459 126 D N 0.016 120.402 120.400 -0.023 0.000 2.077 126 D HA -0.166 4.474 4.640 -0.001 0.000 0.193 126 D C 1.700 177.986 176.300 -0.023 0.000 0.989 126 D CA 1.537 55.521 54.000 -0.027 0.000 0.831 126 D CB 0.111 40.898 40.800 -0.022 0.000 0.979 126 D HN 0.168 nan 8.370 nan 0.000 0.449 127 E N -0.372 119.819 120.200 -0.016 0.000 2.160 127 E HA -0.159 4.191 4.350 -0.001 0.000 0.195 127 E C 2.272 178.869 176.600 -0.005 0.000 0.991 127 E CA 0.720 57.114 56.400 -0.010 0.000 0.810 127 E CB 0.067 29.764 29.700 -0.006 0.000 0.742 127 E HN 0.215 nan 8.360 nan 0.000 0.466 128 V N 1.368 121.277 119.914 -0.009 0.000 2.358 128 V HA -0.247 3.873 4.120 -0.001 0.000 0.246 128 V C 2.315 178.416 176.094 0.010 0.000 1.047 128 V CA 1.650 63.948 62.300 -0.003 0.000 1.035 128 V CB -0.341 31.469 31.823 -0.021 0.000 0.658 128 V HN 0.325 nan 8.190 nan 0.000 0.452 129 M N -0.511 119.085 119.600 -0.007 0.000 2.175 129 M HA -0.154 4.326 4.480 -0.001 0.000 0.264 129 M C 2.432 178.727 176.300 -0.008 0.000 1.063 129 M CA 1.716 57.015 55.300 -0.001 0.000 1.119 129 M CB -0.199 32.376 32.600 -0.041 0.000 1.377 129 M HN 0.145 nan 8.290 nan 0.000 0.415 130 R N -0.100 120.387 120.500 -0.023 0.000 2.120 130 R HA -0.101 4.239 4.340 -0.001 0.000 0.234 130 R C 2.150 178.441 176.300 -0.015 0.000 1.123 130 R CA 1.397 57.480 56.100 -0.028 0.000 0.975 130 R CB -0.364 29.924 30.300 -0.019 0.000 0.866 130 R HN 0.505 nan 8.270 nan 0.000 0.446 131 A N 0.006 122.834 122.820 0.013 0.000 1.898 131 A HA -0.175 4.145 4.320 -0.001 0.000 0.214 131 A C 1.890 179.504 177.584 0.050 0.000 1.183 131 A CA 0.796 52.849 52.037 0.027 0.000 0.622 131 A CB -0.627 18.398 19.000 0.041 0.000 0.824 131 A HN 0.365 nan 8.150 nan 0.000 0.444 132 Y N 0.352 120.609 120.300 -0.070 0.000 2.145 132 Y HA -0.181 4.368 4.550 -0.000 0.000 0.286 132 Y C 1.934 177.762 175.900 -0.119 0.000 1.145 132 Y CA 1.637 59.689 58.100 -0.079 0.000 1.148 132 Y CB -0.496 37.915 38.460 -0.083 0.000 0.981 132 Y HN 0.189 nan 8.280 nan 0.000 0.507 133 L N 0.681 121.783 121.223 -0.201 0.000 2.042 133 L HA -0.272 4.068 4.340 -0.001 0.000 0.210 133 L C 2.681 179.390 176.870 -0.267 0.000 1.076 133 L CA 2.187 56.806 54.840 -0.368 0.000 0.749 133 L CB -1.343 40.500 42.059 -0.360 0.000 0.893 133 L HN 0.393 nan 8.230 nan 0.000 0.432 134 Q N -0.952 118.747 119.800 -0.168 0.000 2.079 134 Q HA -0.259 4.080 4.340 -0.001 0.000 0.200 134 Q C 2.265 178.134 176.000 -0.217 0.000 0.974 134 Q CA 1.610 57.320 55.803 -0.155 0.000 0.840 134 Q CB -0.049 28.642 28.738 -0.080 0.000 0.898 134 Q HN 0.592 nan 8.270 nan 0.000 0.430 135 Q N -0.013 119.678 119.800 -0.182 0.000 2.170 135 Q HA -0.145 4.194 4.340 -0.001 0.000 0.203 135 Q C 2.042 177.903 176.000 -0.233 0.000 0.976 135 Q CA 1.026 56.735 55.803 -0.157 0.000 0.858 135 Q CB 0.039 28.750 28.738 -0.044 0.000 0.907 135 Q HN 0.456 nan 8.270 nan 0.000 0.433 136 L N -0.248 120.769 121.223 -0.343 0.000 2.072 136 L HA -0.136 4.204 4.340 -0.001 0.000 0.205 136 L C 2.653 179.357 176.870 -0.276 0.000 1.079 136 L CA 0.996 55.644 54.840 -0.319 0.000 0.752 136 L CB -0.308 41.505 42.059 -0.409 0.000 0.906 136 L HN 0.166 nan 8.230 nan 0.000 0.436 137 R N -0.306 119.949 120.500 -0.407 0.000 2.083 137 R HA -0.188 4.152 4.340 -0.001 0.000 0.237 137 R C 2.324 178.460 176.300 -0.273 0.000 1.137 137 R CA 1.508 57.225 56.100 -0.639 0.000 0.951 137 R CB -0.395 29.416 30.300 -0.815 0.000 0.851 137 R HN 0.492 nan 8.270 nan 0.000 0.434 138 Q N 0.230 119.795 119.800 -0.393 0.000 2.030 138 Q HA -0.232 4.108 4.340 -0.001 0.000 0.204 138 Q C 2.092 177.806 176.000 -0.476 0.000 0.986 138 Q CA 1.564 56.969 55.803 -0.663 0.000 0.843 138 Q CB -0.141 27.757 28.738 -1.400 0.000 0.904 138 Q HN 0.226 nan 8.270 nan 0.000 0.420 139 E N 0.314 120.368 120.200 -0.243 0.000 2.106 139 E HA -0.121 4.229 4.350 -0.001 0.000 0.192 139 E C 1.875 178.492 176.600 0.029 0.000 0.984 139 E CA 1.634 58.071 56.400 0.062 0.000 0.806 139 E CB -0.138 29.624 29.700 0.103 0.000 0.750 139 E HN 0.223 nan 8.360 nan 0.000 0.458 140 T N -0.588 113.963 114.554 -0.005 0.000 2.708 140 T HA -0.101 4.249 4.350 -0.001 0.000 0.266 140 T C 1.709 176.413 174.700 0.008 0.000 1.037 140 T CA 1.364 63.478 62.100 0.023 0.000 1.146 140 T CB -0.804 68.128 68.868 0.107 0.000 0.865 140 T HN 0.416 nan 8.240 nan 0.000 0.435 141 G N 2.133 110.967 108.800 0.057 0.000 2.459 141 G HA2 -0.182 3.778 3.960 -0.001 0.000 0.217 141 G HA3 -0.182 3.778 3.960 -0.001 0.000 0.217 141 G C 1.587 176.479 174.900 -0.013 0.000 1.183 141 G CA 1.146 46.250 45.100 0.007 0.000 0.776 141 G HN 0.596 nan 8.290 nan 0.000 0.552 142 L N -1.178 120.066 121.223 0.035 0.000 2.093 142 L HA 0.212 4.552 4.340 -0.001 0.000 0.208 142 L C 2.677 179.563 176.870 0.026 0.000 1.085 142 L CA 1.476 56.355 54.840 0.064 0.000 0.755 142 L CB -0.330 41.836 42.059 0.179 0.000 0.904 142 L HN 0.081 nan 8.230 nan 0.000 0.435 143 R N 0.017 120.527 120.500 0.018 0.000 2.115 143 R HA -0.017 4.322 4.340 -0.001 0.000 0.230 143 R C 2.368 178.623 176.300 -0.074 0.000 1.111 143 R CA 1.314 57.407 56.100 -0.012 0.000 0.976 143 R CB -0.229 30.069 30.300 -0.003 0.000 0.870 143 R HN 0.477 nan 8.270 nan 0.000 0.445 144 L N -0.086 121.060 121.223 -0.128 0.000 2.156 144 L HA -0.208 4.131 4.340 -0.001 0.000 0.208 144 L C 2.076 178.806 176.870 -0.234 0.000 1.095 144 L CA 0.921 55.599 54.840 -0.270 0.000 0.770 144 L CB -0.140 41.715 42.059 -0.339 0.000 0.914 144 L HN 0.405 nan 8.230 nan 0.000 0.439 145 C N 0.230 119.480 119.300 -0.083 0.000 2.425 145 C HA -0.146 4.314 4.460 -0.001 0.000 0.277 145 C C 2.576 177.619 174.990 0.088 0.000 1.280 145 C CA 0.998 60.049 59.018 0.055 0.000 1.744 145 C CB -0.926 26.832 27.740 0.031 0.000 1.989 145 C HN 0.607 nan 8.230 nan 0.000 0.491 146 E N 0.811 121.019 120.200 0.013 0.000 2.478 146 E HA -0.140 4.210 4.350 -0.001 0.000 0.198 146 E C 1.499 178.120 176.600 0.034 0.000 1.046 146 E CA 1.020 57.440 56.400 0.033 0.000 0.870 146 E CB -0.173 29.536 29.700 0.015 0.000 0.818 146 E HN 0.531 nan 8.360 nan 0.000 0.527 147 K N 0.455 120.824 120.400 -0.051 0.000 2.240 147 K HA 0.107 4.427 4.320 -0.001 0.000 0.202 147 K C 2.268 178.772 176.600 -0.161 0.000 1.053 147 K CA 0.713 56.953 56.287 -0.078 0.000 0.973 147 K CB -0.209 32.153 32.500 -0.230 0.000 0.924 147 K HN 0.017 nan 8.250 nan 0.000 0.477 148 V N 1.422 121.080 119.914 -0.427 0.000 2.407 148 V HA -0.136 3.983 4.120 -0.001 0.000 0.248 148 V C 0.925 176.874 176.094 -0.241 0.000 1.055 148 V CA 1.269 63.285 62.300 -0.474 0.000 1.049 148 V CB -0.388 31.084 31.823 -0.586 0.000 0.662 148 V HN -0.001 nan 8.190 nan 0.000 0.455 149 F N 0.446 120.377 119.950 -0.033 0.000 2.394 149 F HA 0.439 4.966 4.527 -0.001 0.000 0.340 149 F C 0.267 176.102 175.800 0.059 0.000 1.105 149 F CA -1.041 56.973 58.000 0.024 0.000 1.124 149 F CB 0.604 39.603 39.000 -0.002 0.000 1.145 149 F HN -0.046 nan 8.300 nan 0.000 0.505 150 D N 3.638 124.181 120.400 0.238 0.000 2.264 150 D HA 0.275 4.915 4.640 -0.001 0.000 0.249 150 D C -1.852 174.544 176.300 0.161 0.000 1.070 150 D CA -2.087 52.021 54.000 0.180 0.000 0.912 150 D CB 1.524 42.419 40.800 0.159 0.000 1.193 150 D HN 0.147 nan 8.370 nan 0.000 0.427 151 P HA -0.152 nan 4.420 nan 0.000 0.222 151 P C -0.509 176.839 177.300 0.080 0.000 1.139 151 P CA 1.023 64.173 63.100 0.085 0.000 0.790 151 P CB 0.093 31.833 31.700 0.066 0.000 0.757 152 Q N 0.307 120.166 119.800 0.098 0.000 2.421 152 Q HA 0.121 4.461 4.340 -0.001 0.000 0.242 152 Q C 0.208 176.277 176.000 0.115 0.000 1.024 152 Q CA -0.398 55.459 55.803 0.089 0.000 0.891 152 Q CB 0.117 28.907 28.738 0.087 0.000 1.222 152 Q HN 0.208 nan 8.270 nan 0.000 0.483 153 N N 2.057 120.812 118.700 0.091 0.000 2.265 153 N HA -0.174 4.565 4.740 -0.001 0.000 0.231 153 N C -0.022 175.572 175.510 0.140 0.000 1.266 153 N CA 0.991 54.100 53.050 0.100 0.000 0.862 153 N CB 0.412 38.922 38.487 0.039 0.000 1.100 153 N HN 0.707 nan 8.380 nan 0.000 0.439 154 D N 0.525 121.041 120.400 0.194 0.000 2.828 154 D HA -0.187 4.452 4.640 -0.001 0.000 0.241 154 D C -1.203 175.212 176.300 0.193 0.000 1.142 154 D CA 1.046 55.170 54.000 0.207 0.000 0.755 154 D CB -0.907 39.959 40.800 0.110 0.000 1.014 154 D HN 0.521 nan 8.370 nan 0.000 0.420 155 K N 1.117 121.678 120.400 0.268 0.000 3.157 155 K HA 0.240 4.560 4.320 -0.001 0.000 0.173 155 K C -2.696 173.817 176.600 -0.145 0.000 1.127 155 K CA -1.448 54.894 56.287 0.092 0.000 0.849 155 K CB 1.601 34.179 32.500 0.129 0.000 1.038 155 K HN 0.065 nan 8.250 nan 0.000 0.603 156 P HA -0.033 nan 4.420 nan 0.000 0.259 156 P C -0.018 177.156 177.300 -0.211 0.000 1.635 156 P CA 0.168 62.915 63.100 -0.588 0.000 1.199 156 P CB 0.282 31.734 31.700 -0.413 0.000 1.850 157 S N 3.149 118.796 115.700 -0.089 0.000 3.332 157 S HA -0.175 4.295 4.470 -0.001 0.000 0.395 157 S C 1.603 176.245 174.600 0.071 0.000 1.180 157 S CA 0.235 58.503 58.200 0.113 0.000 0.985 157 S CB 0.157 63.568 63.200 0.352 0.000 0.694 157 S HN 0.463 nan 8.310 nan 0.000 0.502 158 K N 3.928 124.259 120.400 -0.115 0.000 2.360 158 K HA -0.121 4.198 4.320 -0.001 0.000 0.201 158 K C 1.034 177.425 176.600 -0.347 0.000 1.046 158 K CA 1.467 57.577 56.287 -0.295 0.000 0.945 158 K CB -0.242 31.961 32.500 -0.494 0.000 0.750 158 K HN 0.763 nan 8.250 nan 0.000 0.464 159 W N -0.492 120.851 121.300 0.072 0.000 2.961 159 W HA 0.086 4.745 4.660 -0.001 0.000 0.240 159 W C 0.847 177.415 176.519 0.082 0.000 1.305 159 W CA -0.367 56.998 57.345 0.033 0.000 1.465 159 W CB -0.064 29.395 29.460 -0.002 0.000 1.135 159 W HN 0.148 nan 8.180 nan 0.000 0.688 160 W N -1.897 119.584 121.300 0.302 0.000 3.097 160 W HA 0.010 4.669 4.660 -0.001 0.000 0.245 160 W C 2.207 178.891 176.519 0.275 0.000 1.120 160 W CA 0.674 58.224 57.345 0.341 0.000 1.468 160 W CB -0.318 29.215 29.460 0.123 0.000 0.851 160 W HN -0.416 nan 8.180 nan 0.000 0.692 161 T N -0.053 114.671 114.554 0.283 0.000 2.867 161 T HA -0.230 4.120 4.350 -0.001 0.000 0.268 161 T C 1.641 176.362 174.700 0.034 0.000 1.057 161 T CA 1.487 63.654 62.100 0.113 0.000 1.136 161 T CB -1.014 67.847 68.868 -0.011 0.000 0.874 161 T HN 0.368 nan 8.240 nan 0.000 0.466 162 C N 0.782 120.022 119.300 -0.100 0.000 2.413 162 C HA 0.067 4.526 4.460 -0.001 0.000 0.292 162 C C 1.923 176.681 174.990 -0.386 0.000 1.435 162 C CA -0.317 58.513 59.018 -0.313 0.000 1.791 162 C CB -2.294 25.142 27.740 -0.506 0.000 1.784 162 C HN 0.423 nan 8.230 nan 0.000 0.548 163 F N -0.063 119.905 119.950 0.031 0.000 2.749 163 F HA 0.221 4.748 4.527 -0.000 0.000 0.300 163 F C 2.273 178.101 175.800 0.046 0.000 1.103 163 F CA 0.346 58.357 58.000 0.017 0.000 1.342 163 F CB -0.564 38.512 39.000 0.126 0.000 1.098 163 F HN 0.082 nan 8.300 nan 0.000 0.586 164 V N 1.895 121.919 119.914 0.183 0.000 2.736 164 V HA -0.273 3.847 4.120 -0.001 0.000 0.262 164 V C 1.800 177.935 176.094 0.068 0.000 1.114 164 V CA 2.266 64.631 62.300 0.108 0.000 1.133 164 V CB -0.423 31.427 31.823 0.045 0.000 0.703 164 V HN 0.490 nan 8.190 nan 0.000 0.495 165 K N -0.166 120.263 120.400 0.047 0.000 2.734 165 K HA 0.208 4.528 4.320 -0.001 0.000 0.200 165 K C -0.015 176.590 176.600 0.009 0.000 1.120 165 K CA -0.537 55.763 56.287 0.023 0.000 1.067 165 K CB 0.383 32.885 32.500 0.002 0.000 0.771 165 K HN 0.409 nan 8.250 nan 0.000 0.481 166 R N 0.819 121.324 120.500 0.008 0.000 2.643 166 R HA 0.364 4.704 4.340 -0.001 0.000 0.272 166 R C -0.662 175.649 176.300 0.017 0.000 0.995 166 R CA -0.755 55.331 56.100 -0.023 0.000 1.032 166 R CB 1.053 31.279 30.300 -0.122 0.000 1.126 166 R HN 0.171 nan 8.270 nan 0.000 0.505 167 Q N 1.487 121.301 119.800 0.023 0.000 2.309 167 Q HA 0.212 4.551 4.340 -0.001 0.000 0.270 167 Q C -1.190 174.864 176.000 0.090 0.000 1.023 167 Q CA -0.697 55.142 55.803 0.059 0.000 0.758 167 Q CB 1.799 30.554 28.738 0.028 0.000 1.247 167 Q HN 0.404 nan 8.270 nan 0.000 0.455 168 F N 4.189 124.125 119.950 -0.024 0.000 2.604 168 F HA -0.150 4.376 4.527 -0.001 0.000 0.393 168 F C 0.902 176.703 175.800 0.001 0.000 1.043 168 F CA 1.136 59.127 58.000 -0.015 0.000 1.227 168 F CB 0.096 39.083 39.000 -0.022 0.000 1.016 168 F HN 0.850 nan 8.300 nan 0.000 0.556 169 M N 3.757 123.070 119.600 -0.479 0.000 2.811 169 M HA -0.427 4.053 4.480 -0.001 0.000 0.183 169 M C 0.579 176.771 176.300 -0.179 0.000 0.618 169 M CA 1.184 56.234 55.300 -0.416 0.000 0.633 169 M CB -1.708 30.505 32.600 -0.644 0.000 2.305 169 M HN 0.799 nan 8.290 nan 0.000 0.472 170 N N -0.172 118.472 118.700 -0.093 0.000 2.747 170 N HA -0.130 4.610 4.740 -0.001 0.000 0.249 170 N C -0.473 175.005 175.510 -0.053 0.000 1.107 170 N CA 1.434 54.455 53.050 -0.048 0.000 0.707 170 N CB -0.280 38.184 38.487 -0.038 0.000 1.054 170 N HN 0.565 nan 8.380 nan 0.000 0.555 171 K N -0.414 119.948 120.400 -0.063 0.000 2.346 171 K HA 0.717 5.037 4.320 -0.001 0.000 0.238 171 K C -0.003 176.571 176.600 -0.044 0.000 1.039 171 K CA -0.535 55.710 56.287 -0.071 0.000 0.861 171 K CB 2.255 34.683 32.500 -0.120 0.000 1.278 171 K HN 0.022 nan 8.250 nan 0.000 0.460 172 S N -0.098 115.563 115.700 -0.065 0.000 2.537 172 S HA 0.373 4.843 4.470 -0.001 0.000 0.270 172 S C 0.218 174.781 174.600 -0.061 0.000 1.142 172 S CA -0.641 57.533 58.200 -0.043 0.000 0.870 172 S CB 0.898 64.093 63.200 -0.009 0.000 1.112 172 S HN 0.544 nan 8.310 nan 0.000 0.466 173 L N 2.317 123.513 121.223 -0.046 0.000 2.341 173 L HA 0.167 4.506 4.340 -0.001 0.000 0.214 173 L C 1.596 178.573 176.870 0.178 0.000 1.115 173 L CA 0.494 55.340 54.840 0.010 0.000 0.820 173 L CB -0.068 41.914 42.059 -0.128 0.000 0.944 173 L HN 0.562 nan 8.230 nan 0.000 0.452 174 S N -0.258 115.529 115.700 0.145 0.000 2.671 174 S HA 0.280 4.750 4.470 -0.001 0.000 0.220 174 S C 0.556 175.208 174.600 0.088 0.000 0.951 174 S CA 0.189 58.488 58.200 0.166 0.000 0.932 174 S CB 0.184 63.466 63.200 0.136 0.000 0.777 174 S HN 0.496 nan 8.310 nan 0.000 0.508 175 G N 0.000 108.836 108.800 0.060 0.000 5.446 175 G HA2 0.000 3.960 3.960 -0.001 0.000 0.244 175 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 175 G CA 0.000 45.117 45.100 0.028 0.000 0.502 175 G HN 0.000 nan 8.290 nan 0.000 0.925