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 1c5f_1_I DATA FIRST_RESID 5 DATA SEQUENCE DRRRVFLDVT IDGNLAGRIV MELYNDIAPR TCNNFLMLCT GMAGTGKISG DATA SEQUENCE KPLHYKGSTF HRVIKNFMIQ GGDFTKGDGT GGESIYGGMF DDEEFVMKHD DATA SEQUENCE EPFVVSMANK GPNTNGSQFF ITTTPAPHLN NIHVVFGKVV SGQEVVTKIE DATA SEQUENCE YLKTNSKNRP LADVVILNCG ELV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 5 D HA 0.000 nan 4.640 nan 0.000 0.175 5 D C 0.000 176.296 176.300 -0.007 0.000 2.045 5 D CA 0.000 53.995 54.000 -0.008 0.000 0.868 5 D CB 0.000 40.791 40.800 -0.014 0.000 0.688 6 R N 1.957 122.433 120.500 -0.040 0.000 2.413 6 R HA 0.235 4.575 4.340 0.000 0.000 0.333 6 R C 0.151 176.448 176.300 -0.006 0.000 1.074 6 R CA 0.002 56.069 56.100 -0.055 0.000 0.982 6 R CB 0.341 30.540 30.300 -0.168 0.000 0.981 6 R HN 0.175 nan 8.270 nan 0.000 0.452 7 R N 2.556 123.081 120.500 0.042 0.000 2.580 7 R HA 0.374 4.714 4.340 0.000 0.000 0.267 7 R C 0.361 176.721 176.300 0.098 0.000 1.125 7 R CA -0.445 55.696 56.100 0.068 0.000 1.188 7 R CB 0.621 30.973 30.300 0.086 0.000 1.155 7 R HN 0.469 nan 8.270 nan 0.000 0.586 8 R N 0.036 120.605 120.500 0.115 0.000 2.686 8 R HA 0.522 4.862 4.340 0.000 0.000 0.283 8 R C -0.598 175.823 176.300 0.202 0.000 0.978 8 R CA -0.836 55.352 56.100 0.148 0.000 0.897 8 R CB 2.247 32.615 30.300 0.113 0.000 1.192 8 R HN 0.529 nan 8.270 nan 0.000 0.457 9 V N -0.628 119.438 119.914 0.253 0.000 3.160 9 V HA 0.851 4.971 4.120 0.000 0.000 0.310 9 V C -1.024 175.284 176.094 0.355 0.000 1.181 9 V CA -0.978 61.490 62.300 0.280 0.000 1.047 9 V CB 1.998 33.957 31.823 0.227 0.000 1.068 9 V HN 0.761 nan 8.190 nan 0.000 0.441 10 F N -0.062 119.949 119.950 0.102 0.000 2.685 10 F HA 0.924 5.451 4.527 0.000 0.000 0.315 10 F C -1.803 174.051 175.800 0.089 0.000 1.126 10 F CA -1.594 56.464 58.000 0.097 0.000 0.950 10 F CB 1.733 40.774 39.000 0.068 0.000 1.360 10 F HN 0.545 nan 8.300 nan 0.000 0.469 11 L N 2.242 123.563 121.223 0.165 0.000 2.476 11 L HA 0.402 4.742 4.340 0.000 0.000 0.269 11 L C -1.569 175.438 176.870 0.229 0.000 0.965 11 L CA -0.737 54.149 54.840 0.077 0.000 0.845 11 L CB 2.009 44.161 42.059 0.155 0.000 1.259 11 L HN 0.568 nan 8.230 nan 0.000 0.403 12 D N 3.072 123.600 120.400 0.212 0.000 2.317 12 D HA 0.381 5.021 4.640 0.000 0.000 0.234 12 D C -0.330 176.060 176.300 0.149 0.000 1.112 12 D CA -0.064 54.059 54.000 0.205 0.000 0.840 12 D CB 2.623 43.547 40.800 0.207 0.000 1.078 12 D HN 0.023 nan 8.370 nan 0.000 0.486 13 V N 2.014 122.014 119.914 0.145 0.000 2.612 13 V HA 0.541 4.661 4.120 0.000 0.000 0.301 13 V C 0.641 176.798 176.094 0.105 0.000 1.046 13 V CA -0.632 61.755 62.300 0.144 0.000 0.946 13 V CB 1.898 33.816 31.823 0.158 0.000 1.003 13 V HN 0.666 nan 8.190 nan 0.000 0.459 14 T N 1.347 115.962 114.554 0.102 0.000 2.861 14 T HA 0.769 5.119 4.350 0.000 0.000 0.287 14 T C -0.871 173.877 174.700 0.079 0.000 1.003 14 T CA -0.525 61.622 62.100 0.077 0.000 0.977 14 T CB 1.389 70.296 68.868 0.066 0.000 0.996 14 T HN 0.377 nan 8.240 nan 0.000 0.448 15 I N 2.502 123.109 120.570 0.062 0.000 2.382 15 I HA 0.326 4.496 4.170 0.000 0.000 0.285 15 I C 0.007 176.153 176.117 0.048 0.000 1.007 15 I CA -0.358 60.977 61.300 0.058 0.000 1.142 15 I CB 1.309 39.336 38.000 0.046 0.000 1.289 15 I HN 0.874 nan 8.210 nan 0.000 0.453 16 D N 5.054 125.484 120.400 0.050 0.000 2.870 16 D HA -0.196 4.444 4.640 0.000 0.000 0.228 16 D C 1.042 177.365 176.300 0.038 0.000 1.147 16 D CA 1.780 55.805 54.000 0.042 0.000 0.757 16 D CB -0.657 40.165 40.800 0.036 0.000 1.091 16 D HN 1.095 nan 8.370 nan 0.000 0.429 17 G N -1.727 107.098 108.800 0.042 0.000 2.284 17 G HA2 -0.307 3.653 3.960 0.000 0.000 0.230 17 G HA3 -0.307 3.653 3.960 0.000 0.000 0.230 17 G C 0.341 175.262 174.900 0.036 0.000 1.021 17 G CA 0.130 45.252 45.100 0.037 0.000 0.619 17 G HN 0.486 nan 8.290 nan 0.000 0.510 18 N N 0.585 119.307 118.700 0.036 0.000 2.495 18 N HA 0.523 5.263 4.740 0.000 0.000 0.280 18 N C 0.432 175.966 175.510 0.039 0.000 1.168 18 N CA -0.415 52.655 53.050 0.034 0.000 0.978 18 N CB 1.034 39.538 38.487 0.029 0.000 1.191 18 N HN 0.261 nan 8.380 nan 0.000 0.497 19 L N 1.204 122.449 121.223 0.037 0.000 2.410 19 L HA 0.164 4.504 4.340 0.000 0.000 0.273 19 L C 1.249 178.143 176.870 0.041 0.000 1.152 19 L CA -0.131 54.735 54.840 0.043 0.000 0.855 19 L CB 0.716 42.798 42.059 0.039 0.000 1.129 19 L HN 0.647 nan 8.230 nan 0.000 0.463 20 A N 2.513 125.362 122.820 0.049 0.000 2.259 20 A HA 0.597 4.918 4.320 0.000 0.000 0.213 20 A C 0.803 178.411 177.584 0.041 0.000 1.209 20 A CA 0.472 52.534 52.037 0.042 0.000 0.910 20 A CB 0.369 19.395 19.000 0.045 0.000 0.946 20 A HN 0.959 nan 8.150 nan 0.000 0.497 21 G N -0.848 107.983 108.800 0.051 0.000 2.371 21 G HA2 0.208 4.168 3.960 0.000 0.000 0.663 21 G HA3 0.208 4.168 3.960 0.000 0.000 0.663 21 G C -0.720 174.226 174.900 0.076 0.000 1.311 21 G CA -0.397 44.733 45.100 0.050 0.000 0.985 21 G HN 0.678 nan 8.290 nan 0.000 0.566 22 R N -0.260 120.285 120.500 0.074 0.000 2.338 22 R HA 0.703 5.043 4.340 0.000 0.000 0.317 22 R C -0.302 176.064 176.300 0.110 0.000 0.968 22 R CA -0.892 55.278 56.100 0.117 0.000 0.849 22 R CB 0.678 31.040 30.300 0.103 0.000 1.128 22 R HN 0.480 nan 8.270 nan 0.000 0.448 23 I N 5.150 125.814 120.570 0.156 0.000 2.321 23 I HA 0.245 4.415 4.170 0.000 0.000 0.291 23 I C -0.587 175.641 176.117 0.184 0.000 0.998 23 I CA -0.956 60.427 61.300 0.139 0.000 1.227 23 I CB 1.849 39.948 38.000 0.164 0.000 1.368 23 I HN 0.315 nan 8.210 nan 0.000 0.466 24 V N 7.568 127.563 119.914 0.134 0.000 2.384 24 V HA 0.460 4.580 4.120 0.000 0.000 0.287 24 V C 0.076 176.248 176.094 0.130 0.000 1.020 24 V CA -0.444 61.951 62.300 0.158 0.000 0.850 24 V CB 1.468 33.355 31.823 0.108 0.000 0.987 24 V HN 0.680 nan 8.190 nan 0.000 0.436 25 M N 3.601 123.303 119.600 0.170 0.000 2.578 25 M HA 0.570 5.050 4.480 0.000 0.000 0.321 25 M C -0.335 176.058 176.300 0.156 0.000 1.182 25 M CA -0.394 54.989 55.300 0.138 0.000 0.965 25 M CB 2.316 34.995 32.600 0.131 0.000 1.694 25 M HN 0.667 nan 8.290 nan 0.000 0.461 26 E N 2.687 122.973 120.200 0.144 0.000 2.176 26 E HA 0.518 4.868 4.350 0.000 0.000 0.267 26 E C -1.727 175.017 176.600 0.240 0.000 0.893 26 E CA -0.521 55.976 56.400 0.162 0.000 0.761 26 E CB 1.192 30.969 29.700 0.128 0.000 1.133 26 E HN 0.633 nan 8.360 nan 0.000 0.409 27 L N 4.000 125.365 121.223 0.237 0.000 2.334 27 L HA 0.279 4.620 4.340 0.000 0.000 0.277 27 L C -0.549 176.508 176.870 0.313 0.000 1.075 27 L CA -0.945 54.092 54.840 0.329 0.000 0.804 27 L CB 0.567 42.814 42.059 0.314 0.000 1.174 27 L HN 0.659 nan 8.230 nan 0.000 0.438 28 Y N 1.842 122.211 120.300 0.114 0.000 2.817 28 Y HA 0.149 4.699 4.550 0.000 0.000 0.339 28 Y C 1.107 177.061 175.900 0.089 0.000 1.281 28 Y CA -0.832 57.317 58.100 0.082 0.000 1.564 28 Y CB -0.577 37.921 38.460 0.062 0.000 1.628 28 Y HN 0.554 nan 8.280 nan 0.000 0.489 29 N N 0.524 119.311 118.700 0.145 0.000 2.205 29 N HA -0.205 4.535 4.740 0.000 0.000 0.186 29 N C 1.457 177.019 175.510 0.087 0.000 1.015 29 N CA 1.589 54.703 53.050 0.108 0.000 0.862 29 N CB -0.028 38.500 38.487 0.067 0.000 0.986 29 N HN 0.526 nan 8.380 nan 0.000 0.429 30 D N 0.212 120.650 120.400 0.063 0.000 2.310 30 D HA -0.121 4.519 4.640 0.000 0.000 0.212 30 D C 1.179 177.529 176.300 0.083 0.000 0.965 30 D CA 0.824 54.855 54.000 0.051 0.000 0.879 30 D CB 0.003 40.813 40.800 0.016 0.000 0.921 30 D HN 0.304 nan 8.370 nan 0.000 0.510 31 I N -0.183 120.469 120.570 0.136 0.000 4.032 31 I HA 0.254 4.424 4.170 0.000 0.000 0.313 31 I C 0.867 177.048 176.117 0.107 0.000 1.272 31 I CA 0.147 61.526 61.300 0.132 0.000 1.307 31 I CB 0.037 38.151 38.000 0.190 0.000 1.155 31 I HN 0.025 nan 8.210 nan 0.000 0.431 32 A N 2.678 125.577 122.820 0.132 0.000 3.409 32 A HA 0.454 4.774 4.320 0.000 0.000 0.282 32 A C -1.773 175.874 177.584 0.105 0.000 1.064 32 A CA -0.705 51.397 52.037 0.107 0.000 0.889 32 A CB 0.053 19.132 19.000 0.132 0.000 1.251 32 A HN -0.040 nan 8.150 nan 0.000 0.538 33 P HA -0.246 nan 4.420 nan 0.000 0.215 33 P C 1.343 178.687 177.300 0.073 0.000 1.157 33 P CA 1.156 64.298 63.100 0.070 0.000 0.868 33 P CB 0.170 31.898 31.700 0.048 0.000 0.788 34 R N -0.300 120.248 120.500 0.081 0.000 2.115 34 R HA -0.104 4.236 4.340 0.000 0.000 0.239 34 R C 2.474 178.868 176.300 0.156 0.000 1.133 34 R CA 2.114 58.285 56.100 0.119 0.000 0.935 34 R CB -2.106 28.272 30.300 0.130 0.000 0.853 34 R HN 0.270 nan 8.270 nan 0.000 0.433 35 T N 0.774 115.449 114.554 0.202 0.000 2.777 35 T HA -0.129 4.221 4.350 0.000 0.000 0.266 35 T C 2.184 176.763 174.700 -0.203 0.000 1.040 35 T CA 1.364 63.522 62.100 0.097 0.000 1.141 35 T CB -0.397 68.453 68.868 -0.030 0.000 0.868 35 T HN 0.305 nan 8.240 nan 0.000 0.444 36 C N 1.453 120.701 119.300 -0.085 0.000 2.429 36 C HA -0.051 4.409 4.460 0.000 0.000 0.277 36 C C 2.814 177.829 174.990 0.041 0.000 1.262 36 C CA 0.728 59.756 59.018 0.016 0.000 1.733 36 C CB -1.307 26.515 27.740 0.137 0.000 2.010 36 C HN 0.638 nan 8.230 nan 0.000 0.483 37 N N 1.114 119.823 118.700 0.014 0.000 2.166 37 N HA -0.143 4.597 4.740 0.000 0.000 0.186 37 N C 1.433 176.867 175.510 -0.128 0.000 1.019 37 N CA 1.699 54.738 53.050 -0.019 0.000 0.856 37 N CB -0.373 38.123 38.487 0.016 0.000 0.993 37 N HN 0.553 nan 8.380 nan 0.000 0.426 38 N N -0.748 117.819 118.700 -0.221 0.000 2.106 38 N HA -0.142 4.598 4.740 0.000 0.000 0.188 38 N C 1.503 176.906 175.510 -0.178 0.000 1.029 38 N CA 1.004 53.821 53.050 -0.389 0.000 0.848 38 N CB -0.448 37.709 38.487 -0.549 0.000 1.007 38 N HN 0.244 nan 8.380 nan 0.000 0.423 39 F N 0.893 120.722 119.950 -0.201 0.000 2.134 39 F HA -0.053 4.474 4.527 0.000 0.000 0.299 39 F C 2.079 177.875 175.800 -0.007 0.000 1.097 39 F CA 1.078 59.048 58.000 -0.050 0.000 1.264 39 F CB -0.530 38.453 39.000 -0.028 0.000 1.001 39 F HN 0.158 nan 8.300 nan 0.000 0.479 40 L N -0.519 120.723 121.223 0.032 0.000 1.994 40 L HA -0.251 4.090 4.340 0.000 0.000 0.208 40 L C 2.325 179.097 176.870 -0.163 0.000 1.071 40 L CA 1.280 56.093 54.840 -0.044 0.000 0.745 40 L CB -0.360 41.720 42.059 0.035 0.000 0.892 40 L HN 0.080 nan 8.230 nan 0.000 0.431 41 M N -0.510 118.979 119.600 -0.185 0.000 2.346 41 M HA -0.204 4.276 4.480 0.000 0.000 0.263 41 M C 2.091 178.195 176.300 -0.327 0.000 1.064 41 M CA 1.507 56.665 55.300 -0.237 0.000 1.083 41 M CB -1.005 31.442 32.600 -0.255 0.000 1.399 41 M HN 0.355 nan 8.290 nan 0.000 0.435 42 L N -1.902 119.064 121.223 -0.428 0.000 2.446 42 L HA -0.098 4.243 4.340 0.000 0.000 0.219 42 L C 2.176 178.682 176.870 -0.606 0.000 1.116 42 L CA 0.097 54.524 54.840 -0.689 0.000 0.844 42 L CB -0.147 41.244 42.059 -1.114 0.000 0.970 42 L HN 0.311 nan 8.230 nan 0.000 0.457 43 C N -0.843 118.248 119.300 -0.348 0.000 2.507 43 C HA -0.060 4.400 4.460 0.000 0.000 0.280 43 C C 2.942 177.919 174.990 -0.023 0.000 1.345 43 C CA 1.178 60.097 59.018 -0.164 0.000 1.736 43 C CB -0.417 27.178 27.740 -0.241 0.000 2.060 43 C HN 0.620 nan 8.230 nan 0.000 0.498 44 T N -2.451 112.049 114.554 -0.091 0.000 2.937 44 T HA 0.253 4.603 4.350 0.000 0.000 0.260 44 T C 1.703 176.202 174.700 -0.335 0.000 1.051 44 T CA 1.593 63.641 62.100 -0.087 0.000 1.141 44 T CB -0.373 68.429 68.868 -0.110 0.000 0.879 44 T HN 0.896 nan 8.240 nan 0.000 0.459 45 G N 1.212 109.719 108.800 -0.488 0.000 2.159 45 G HA2 -0.248 3.712 3.960 0.000 0.000 0.256 45 G HA3 -0.248 3.712 3.960 0.000 0.000 0.256 45 G C 0.847 175.460 174.900 -0.478 0.000 0.977 45 G CA 0.391 45.013 45.100 -0.797 0.000 0.652 45 G HN 0.408 nan 8.290 nan 0.000 0.531 46 M N 0.355 119.763 119.600 -0.321 0.000 2.630 46 M HA 0.244 4.725 4.480 0.000 0.000 0.254 46 M C 2.561 178.746 176.300 -0.193 0.000 1.092 46 M CA 1.197 56.365 55.300 -0.221 0.000 1.087 46 M CB -0.924 31.582 32.600 -0.157 0.000 1.453 46 M HN 0.624 nan 8.290 nan 0.000 0.509 47 A N -0.033 122.653 122.820 -0.224 0.000 2.067 47 A HA 0.399 4.719 4.320 0.000 0.000 0.217 47 A C 1.526 179.012 177.584 -0.163 0.000 1.156 47 A CA 1.358 53.281 52.037 -0.190 0.000 0.683 47 A CB -0.325 18.539 19.000 -0.228 0.000 0.808 47 A HN 0.539 nan 8.150 nan 0.000 0.455 48 G N -2.183 106.506 108.800 -0.185 0.000 2.460 48 G HA2 0.054 4.015 3.960 0.000 0.000 0.207 48 G HA3 0.054 4.015 3.960 0.000 0.000 0.207 48 G C -0.212 174.599 174.900 -0.149 0.000 1.170 48 G CA -0.208 44.803 45.100 -0.148 0.000 1.151 48 G HN 0.747 nan 8.290 nan 0.000 0.575 49 T N 0.776 115.269 114.554 -0.102 0.000 2.888 49 T HA 0.628 4.978 4.350 0.000 0.000 0.284 49 T C 0.688 175.363 174.700 -0.042 0.000 1.017 49 T CA 0.449 62.502 62.100 -0.078 0.000 1.022 49 T CB 1.638 70.472 68.868 -0.056 0.000 1.013 49 T HN 1.680 nan 8.240 nan 0.000 0.465 50 G N 1.469 110.265 108.800 -0.006 0.000 2.307 50 G HA2 0.092 4.052 3.960 0.000 0.000 0.271 50 G HA3 0.092 4.052 3.960 0.000 0.000 0.271 50 G C 0.978 175.895 174.900 0.029 0.000 1.191 50 G CA -0.194 44.929 45.100 0.038 0.000 1.024 50 G HN 0.845 nan 8.290 nan 0.000 0.441 51 K N 2.247 122.661 120.400 0.022 0.000 2.127 51 K HA -0.158 4.162 4.320 0.000 0.000 0.208 51 K C 1.679 178.295 176.600 0.027 0.000 1.047 51 K CA 1.433 57.732 56.287 0.021 0.000 0.927 51 K CB -0.079 32.435 32.500 0.024 0.000 0.716 51 K HN 0.657 nan 8.250 nan 0.000 0.450 52 I N -0.955 119.637 120.570 0.038 0.000 3.790 52 I HA -0.054 4.116 4.170 0.000 0.000 0.305 52 I C 1.759 177.900 176.117 0.039 0.000 1.253 52 I CA 0.110 61.432 61.300 0.036 0.000 1.355 52 I CB 0.441 38.464 38.000 0.039 0.000 1.137 52 I HN -0.000 nan 8.210 nan 0.000 0.435 53 S N 0.625 116.358 115.700 0.055 0.000 2.414 53 S HA 0.056 4.526 4.470 0.000 0.000 0.227 53 S C 1.826 176.462 174.600 0.060 0.000 1.022 53 S CA 0.960 59.202 58.200 0.070 0.000 0.958 53 S CB -0.024 63.253 63.200 0.128 0.000 0.797 53 S HN 0.641 nan 8.310 nan 0.000 0.493 54 G N 1.618 110.446 108.800 0.046 0.000 2.175 54 G HA2 -0.298 3.662 3.960 0.000 0.000 0.265 54 G HA3 -0.298 3.662 3.960 0.000 0.000 0.265 54 G C 0.033 174.949 174.900 0.026 0.000 0.979 54 G CA 0.706 45.823 45.100 0.027 0.000 0.663 54 G HN 0.463 nan 8.290 nan 0.000 0.533 55 K N 0.781 121.213 120.400 0.052 0.000 2.185 55 K HA 0.506 4.826 4.320 0.000 0.000 0.240 55 K C -2.430 174.158 176.600 -0.020 0.000 0.983 55 K CA -2.012 54.300 56.287 0.042 0.000 0.873 55 K CB 1.902 34.471 32.500 0.116 0.000 1.118 55 K HN -0.002 nan 8.250 nan 0.000 0.441 56 P HA 0.029 nan 4.420 nan 0.000 0.267 56 P C -0.466 176.567 177.300 -0.445 0.000 1.205 56 P CA 0.141 63.115 63.100 -0.210 0.000 0.765 56 P CB 0.408 32.004 31.700 -0.173 0.000 0.828 57 L N 4.521 125.499 121.223 -0.408 0.000 2.382 57 L HA 0.191 4.531 4.340 0.000 0.000 0.259 57 L C 0.863 177.348 176.870 -0.641 0.000 1.291 57 L CA 0.358 54.875 54.840 -0.539 0.000 1.176 57 L CB -1.250 40.632 42.059 -0.296 0.000 1.373 57 L HN 0.535 nan 8.230 nan 0.000 0.426 58 H N -0.506 117.915 119.070 -1.082 0.000 3.029 58 H HA 0.153 4.709 4.556 0.000 0.000 0.358 58 H C -0.377 174.567 175.328 -0.640 0.000 1.129 58 H CA -0.745 54.865 56.048 -0.730 0.000 1.230 58 H CB 1.788 31.285 29.762 -0.442 0.000 1.827 58 H HN 0.189 nan 8.280 nan 0.000 0.530 59 Y N 1.805 121.935 120.300 -0.282 0.000 2.475 59 Y HA 0.009 4.560 4.550 0.000 0.000 0.289 59 Y C 1.277 177.001 175.900 -0.294 0.000 1.121 59 Y CA 0.252 58.242 58.100 -0.183 0.000 1.257 59 Y CB 0.050 38.391 38.460 -0.198 0.000 1.026 59 Y HN 0.334 nan 8.280 nan 0.000 0.555 60 K N 0.600 120.714 120.400 -0.477 0.000 2.437 60 K HA 0.137 4.457 4.320 0.000 0.000 0.277 60 K C 1.091 177.571 176.600 -0.200 0.000 1.073 60 K CA 1.185 57.205 56.287 -0.444 0.000 1.105 60 K CB -0.405 31.630 32.500 -0.775 0.000 0.881 60 K HN 0.556 nan 8.250 nan 0.000 0.475 61 G N 2.297 111.043 108.800 -0.090 0.000 2.254 61 G HA2 -0.253 3.707 3.960 0.000 0.000 0.225 61 G HA3 -0.253 3.707 3.960 0.000 0.000 0.225 61 G C 0.193 175.105 174.900 0.019 0.000 1.003 61 G CA 0.125 45.210 45.100 -0.026 0.000 0.622 61 G HN 0.643 nan 8.290 nan 0.000 0.507 62 S N 0.723 116.448 115.700 0.042 0.000 2.580 62 S HA 0.540 5.010 4.470 0.000 0.000 0.261 62 S C 0.749 175.361 174.600 0.021 0.000 1.366 62 S CA 0.965 59.213 58.200 0.080 0.000 0.996 62 S CB 1.019 64.317 63.200 0.163 0.000 0.902 62 S HN 1.531 nan 8.310 nan 0.000 0.566 63 T N -1.376 113.180 114.554 0.003 0.000 2.887 63 T HA 0.678 5.028 4.350 0.000 0.000 0.292 63 T C -1.091 173.571 174.700 -0.064 0.000 1.087 63 T CA -0.736 61.377 62.100 0.022 0.000 1.009 63 T CB 0.603 69.523 68.868 0.087 0.000 1.203 63 T HN 0.230 nan 8.240 nan 0.000 0.518 64 F N 2.796 122.791 119.950 0.075 0.000 2.334 64 F HA 0.321 4.848 4.527 0.000 0.000 0.367 64 F C 1.747 177.569 175.800 0.037 0.000 1.115 64 F CA -0.706 57.305 58.000 0.018 0.000 1.116 64 F CB 0.887 39.862 39.000 -0.041 0.000 1.230 64 F HN 0.804 nan 8.300 nan 0.000 0.484 65 H N 2.146 121.254 119.070 0.064 0.000 2.553 65 H HA 0.236 4.792 4.556 0.000 0.000 0.265 65 H C 0.208 175.551 175.328 0.026 0.000 0.964 65 H CA -0.011 56.060 56.048 0.038 0.000 1.156 65 H CB 0.342 30.108 29.762 0.007 0.000 1.411 65 H HN 0.494 nan 8.280 nan 0.000 0.558 66 R N 1.369 121.585 120.500 -0.474 0.000 2.510 66 R HA 0.439 4.780 4.340 0.000 0.000 0.294 66 R C -1.727 174.436 176.300 -0.229 0.000 1.056 66 R CA -0.611 55.275 56.100 -0.357 0.000 0.918 66 R CB 1.916 31.911 30.300 -0.509 0.000 1.187 66 R HN 0.115 nan 8.270 nan 0.000 0.437 67 V N 2.300 122.119 119.914 -0.159 0.000 2.709 67 V HA 0.705 4.825 4.120 0.000 0.000 0.308 67 V C -0.771 175.236 176.094 -0.145 0.000 1.062 67 V CA -0.758 61.442 62.300 -0.168 0.000 0.901 67 V CB 1.993 33.722 31.823 -0.156 0.000 1.003 67 V HN 0.739 nan 8.190 nan 0.000 0.425 68 I N 3.535 124.014 120.570 -0.152 0.000 2.468 68 I HA 0.425 4.596 4.170 0.000 0.000 0.285 68 I C 0.177 176.203 176.117 -0.151 0.000 1.039 68 I CA -0.721 60.527 61.300 -0.086 0.000 1.074 68 I CB 2.035 40.085 38.000 0.082 0.000 1.228 68 I HN 0.683 nan 8.210 nan 0.000 0.436 69 K N 5.783 126.033 120.400 -0.250 0.000 2.550 69 K HA -0.035 4.285 4.320 0.000 0.000 0.280 69 K C 0.456 176.937 176.600 -0.199 0.000 0.987 69 K CA 0.525 56.547 56.287 -0.441 0.000 1.048 69 K CB 0.056 32.359 32.500 -0.327 0.000 0.879 69 K HN 0.635 nan 8.250 nan 0.000 0.491 70 N N 0.382 118.969 118.700 -0.189 0.000 2.863 70 N HA -0.255 4.485 4.740 0.000 0.000 0.245 70 N C -0.117 175.448 175.510 0.092 0.000 1.001 70 N CA 1.613 54.678 53.050 0.025 0.000 0.901 70 N CB -1.001 37.518 38.487 0.054 0.000 1.124 70 N HN 0.548 nan 8.380 nan 0.000 0.582 71 F N 0.192 120.049 119.950 -0.156 0.000 2.102 71 F HA 0.539 5.066 4.527 0.000 0.000 0.245 71 F C 0.326 176.046 175.800 -0.133 0.000 1.049 71 F CA 1.251 59.174 58.000 -0.129 0.000 1.227 71 F CB 0.063 38.983 39.000 -0.133 0.000 1.527 71 F HN 0.004 nan 8.300 nan 0.000 0.624 72 M N 0.952 120.256 119.600 -0.494 0.000 3.069 72 M HA 0.426 4.906 4.480 0.000 0.000 0.274 72 M C -1.934 174.132 176.300 -0.390 0.000 1.146 72 M CA -1.049 53.928 55.300 -0.539 0.000 0.807 72 M CB 1.694 33.789 32.600 -0.843 0.000 1.621 72 M HN 0.213 nan 8.290 nan 0.000 0.521 73 I N -0.886 119.521 120.570 -0.271 0.000 2.509 73 I HA 0.817 4.987 4.170 0.000 0.000 0.293 73 I C -1.287 174.784 176.117 -0.078 0.000 1.020 73 I CA -0.539 60.630 61.300 -0.220 0.000 1.088 73 I CB 2.047 39.834 38.000 -0.356 0.000 1.267 73 I HN 0.974 nan 8.210 nan 0.000 0.430 74 Q N 4.414 124.177 119.800 -0.062 0.000 2.342 74 Q HA 0.818 5.158 4.340 0.000 0.000 0.267 74 Q C -0.925 175.016 176.000 -0.098 0.000 1.038 74 Q CA -0.634 55.100 55.803 -0.114 0.000 0.832 74 Q CB 2.416 31.001 28.738 -0.255 0.000 1.323 74 Q HN 1.097 nan 8.270 nan 0.000 0.448 75 G N -0.249 108.292 108.800 -0.431 0.000 2.634 75 G HA2 0.566 4.526 3.960 0.000 0.000 0.309 75 G HA3 0.566 4.526 3.960 0.000 0.000 0.309 75 G C 0.079 174.750 174.900 -0.382 0.000 1.299 75 G CA -0.077 44.718 45.100 -0.508 0.000 0.798 75 G HN 1.198 nan 8.290 nan 0.000 0.490 76 G N -0.723 108.044 108.800 -0.056 0.000 2.195 76 G HA2 -0.187 3.773 3.960 0.000 0.000 0.224 76 G HA3 -0.187 3.773 3.960 0.000 0.000 0.224 76 G C 0.181 175.209 174.900 0.213 0.000 0.990 76 G CA 0.756 46.094 45.100 0.398 0.000 0.639 76 G HN 1.087 nan 8.290 nan 0.000 0.514 77 D N 1.130 121.532 120.400 0.003 0.000 2.470 77 D HA 0.425 5.065 4.640 0.000 0.000 0.226 77 D C 1.164 177.411 176.300 -0.089 0.000 1.196 77 D CA -0.787 53.111 54.000 -0.171 0.000 0.979 77 D CB -0.797 39.812 40.800 -0.319 0.000 1.059 77 D HN 0.370 nan 8.370 nan 0.000 0.515 78 F N 1.309 121.292 119.950 0.056 0.000 2.713 78 F HA 0.288 4.815 4.527 0.000 0.000 0.294 78 F C 1.183 176.990 175.800 0.011 0.000 1.152 78 F CA -0.259 57.762 58.000 0.035 0.000 1.385 78 F CB -0.457 38.580 39.000 0.061 0.000 0.981 78 F HN 0.164 nan 8.300 nan 0.000 0.514 79 T N -4.228 110.353 114.554 0.044 0.000 2.993 79 T HA 0.294 4.644 4.350 0.000 0.000 0.260 79 T C 1.159 175.865 174.700 0.010 0.000 0.939 79 T CA -0.170 61.972 62.100 0.070 0.000 0.886 79 T CB 0.245 69.119 68.868 0.009 0.000 1.209 79 T HN 0.106 nan 8.240 nan 0.000 0.518 80 K N 0.440 120.817 120.400 -0.038 0.000 2.620 80 K HA 0.378 4.698 4.320 0.000 0.000 0.208 80 K C 1.471 178.027 176.600 -0.074 0.000 1.582 80 K CA 0.674 56.931 56.287 -0.050 0.000 1.083 80 K CB 0.137 32.595 32.500 -0.070 0.000 1.420 80 K HN 0.416 nan 8.250 nan 0.000 0.582 81 G N 4.043 112.772 108.800 -0.119 0.000 2.296 81 G HA2 -0.270 3.690 3.960 0.000 0.000 0.282 81 G HA3 -0.270 3.690 3.960 0.000 0.000 0.282 81 G C 0.111 174.876 174.900 -0.225 0.000 1.014 81 G CA 1.337 46.345 45.100 -0.153 0.000 0.812 81 G HN 0.491 nan 8.290 nan 0.000 0.508 82 D N -2.258 117.962 120.400 -0.301 0.000 2.562 82 D HA 0.350 4.990 4.640 0.000 0.000 0.246 82 D C 1.445 177.612 176.300 -0.223 0.000 1.347 82 D CA 0.553 54.434 54.000 -0.198 0.000 0.800 82 D CB -0.333 40.432 40.800 -0.059 0.000 1.111 82 D HN 1.403 nan 8.370 nan 0.000 0.508 83 G N 0.891 109.388 108.800 -0.505 0.000 2.175 83 G HA2 -0.358 3.602 3.960 0.000 0.000 0.244 83 G HA3 -0.358 3.602 3.960 0.000 0.000 0.244 83 G C 1.135 176.005 174.900 -0.049 0.000 0.982 83 G CA 0.959 45.968 45.100 -0.152 0.000 0.641 83 G HN 0.636 nan 8.290 nan 0.000 0.527 84 T N -1.879 112.629 114.554 -0.078 0.000 3.057 84 T HA 0.541 4.891 4.350 0.000 0.000 0.254 84 T C 1.445 176.114 174.700 -0.050 0.000 1.094 84 T CA 1.349 63.427 62.100 -0.038 0.000 1.088 84 T CB 0.740 69.592 68.868 -0.028 0.000 0.934 84 T HN 1.392 nan 8.240 nan 0.000 0.497 85 G N -0.417 108.326 108.800 -0.095 0.000 3.119 85 G HA2 0.660 4.620 3.960 0.000 0.000 0.206 85 G HA3 0.660 4.620 3.960 0.000 0.000 0.206 85 G C 0.085 174.879 174.900 -0.176 0.000 1.313 85 G CA -0.547 44.486 45.100 -0.112 0.000 1.010 85 G HN 1.120 nan 8.290 nan 0.000 0.578 86 G N -1.558 107.066 108.800 -0.293 0.000 2.587 86 G HA2 0.401 4.361 3.960 0.000 0.000 0.686 86 G HA3 0.401 4.361 3.960 0.000 0.000 0.686 86 G C -0.824 173.898 174.900 -0.297 0.000 1.236 86 G CA 0.258 45.032 45.100 -0.543 0.000 0.820 86 G HN 0.989 nan 8.290 nan 0.000 0.645 87 E N -0.852 119.176 120.200 -0.287 0.000 2.407 87 E HA 0.664 5.014 4.350 0.000 0.000 0.279 87 E C 0.254 176.910 176.600 0.093 0.000 1.012 87 E CA -0.183 56.217 56.400 0.001 0.000 0.800 87 E CB 1.603 31.342 29.700 0.065 0.000 1.276 87 E HN 1.312 nan 8.360 nan 0.000 0.452 88 S N 1.897 117.662 115.700 0.108 0.000 2.672 88 S HA 0.287 4.757 4.470 0.000 0.000 0.276 88 S C 1.518 176.027 174.600 -0.151 0.000 1.207 88 S CA -0.469 57.729 58.200 -0.004 0.000 1.002 88 S CB 0.540 63.785 63.200 0.076 0.000 0.998 88 S HN 0.647 nan 8.310 nan 0.000 0.542 89 I N -2.333 117.973 120.570 -0.440 0.000 3.334 89 I HA 0.063 4.233 4.170 0.000 0.000 0.282 89 I C 0.518 176.426 176.117 -0.349 0.000 1.313 89 I CA 0.676 61.718 61.300 -0.430 0.000 1.396 89 I CB -0.672 36.981 38.000 -0.578 0.000 1.054 89 I HN 0.648 nan 8.210 nan 0.000 0.495 90 Y N 2.465 122.683 120.300 -0.136 0.000 2.524 90 Y HA 0.480 5.030 4.550 0.000 0.000 0.266 90 Y C 1.380 177.266 175.900 -0.024 0.000 1.180 90 Y CA -0.217 57.821 58.100 -0.104 0.000 1.244 90 Y CB 0.183 38.546 38.460 -0.161 0.000 1.125 90 Y HN 0.319 nan 8.280 nan 0.000 0.524 91 G N 0.941 109.801 108.800 0.100 0.000 3.379 91 G HA2 0.123 4.083 3.960 0.000 0.000 0.653 91 G HA3 0.123 4.083 3.960 0.000 0.000 0.653 91 G C 0.525 175.496 174.900 0.118 0.000 0.872 91 G CA -0.223 44.930 45.100 0.088 0.000 0.754 91 G HN 1.041 nan 8.290 nan 0.000 0.467 92 G N 2.206 111.066 108.800 0.102 0.000 2.531 92 G HA2 0.042 4.002 3.960 0.000 0.000 0.274 92 G HA3 0.042 4.002 3.960 0.000 0.000 0.274 92 G C 0.324 175.321 174.900 0.161 0.000 1.159 92 G CA 1.135 46.299 45.100 0.107 0.000 0.969 92 G HN 1.711 nan 8.290 nan 0.000 0.554 93 M N 0.300 120.008 119.600 0.181 0.000 2.716 93 M HA 0.748 5.228 4.480 0.000 0.000 0.307 93 M C -0.286 176.219 176.300 0.343 0.000 1.223 93 M CA -0.716 54.735 55.300 0.252 0.000 0.871 93 M CB 2.266 34.940 32.600 0.123 0.000 1.739 93 M HN 0.729 nan 8.290 nan 0.000 0.475 94 F N -1.956 118.064 119.950 0.116 0.000 2.598 94 F HA 0.696 5.223 4.527 0.000 0.000 0.327 94 F C -0.421 175.406 175.800 0.046 0.000 1.057 94 F CA -1.445 56.605 58.000 0.083 0.000 0.957 94 F CB 0.291 39.377 39.000 0.143 0.000 1.278 94 F HN 0.412 nan 8.300 nan 0.000 0.484 95 D N 0.510 120.923 120.400 0.021 0.000 2.369 95 D HA 0.082 4.722 4.640 0.000 0.000 0.241 95 D C -0.821 175.347 176.300 -0.221 0.000 1.271 95 D CA 0.266 54.212 54.000 -0.089 0.000 0.942 95 D CB 0.476 41.261 40.800 -0.024 0.000 1.129 95 D HN 0.472 nan 8.370 nan 0.000 0.476 96 D N 0.783 121.069 120.400 -0.190 0.000 2.249 96 D HA 0.157 4.797 4.640 0.000 0.000 0.246 96 D C 0.518 176.617 176.300 -0.334 0.000 1.114 96 D CA -0.123 53.696 54.000 -0.301 0.000 0.854 96 D CB 0.981 41.624 40.800 -0.261 0.000 1.132 96 D HN 0.194 nan 8.370 nan 0.000 0.461 97 E N 0.584 120.592 120.200 -0.319 0.000 2.620 97 E HA 0.069 4.419 4.350 0.000 0.000 0.255 97 E C 0.219 176.570 176.600 -0.416 0.000 1.346 97 E CA -0.510 55.749 56.400 -0.234 0.000 1.013 97 E CB 0.802 30.440 29.700 -0.105 0.000 1.131 97 E HN 0.371 nan 8.360 nan 0.000 0.608 98 E N 0.404 120.465 120.200 -0.232 0.000 2.414 98 E HA -0.058 4.292 4.350 0.000 0.000 0.263 98 E C -0.792 175.672 176.600 -0.226 0.000 1.000 98 E CA -0.164 56.124 56.400 -0.186 0.000 0.914 98 E CB 0.309 29.986 29.700 -0.038 0.000 0.948 98 E HN 0.241 nan 8.360 nan 0.000 0.444 99 F N 4.957 124.930 119.950 0.038 0.000 2.668 99 F HA 0.025 4.552 4.527 0.000 0.000 0.365 99 F C 1.158 176.976 175.800 0.030 0.000 1.165 99 F CA -0.334 57.691 58.000 0.041 0.000 1.344 99 F CB -0.244 38.786 39.000 0.049 0.000 1.658 99 F HN 0.341 nan 8.300 nan 0.000 0.620 100 V N -0.457 119.524 119.914 0.112 0.000 2.237 100 V HA -0.225 3.895 4.120 0.000 0.000 0.245 100 V C 1.705 177.834 176.094 0.057 0.000 1.046 100 V CA 1.124 63.472 62.300 0.081 0.000 1.007 100 V CB -0.320 31.537 31.823 0.057 0.000 0.638 100 V HN 0.324 nan 8.190 nan 0.000 0.445 101 M N 1.111 120.720 119.600 0.014 0.000 2.242 101 M HA 0.305 4.785 4.480 0.000 0.000 0.344 101 M C -0.094 176.161 176.300 -0.075 0.000 1.140 101 M CA 0.449 55.705 55.300 -0.072 0.000 1.160 101 M CB 0.690 33.177 32.600 -0.189 0.000 1.491 101 M HN 0.195 nan 8.290 nan 0.000 0.459 102 K N 1.413 121.751 120.400 -0.103 0.000 2.313 102 K HA 0.386 4.707 4.320 0.000 0.000 0.235 102 K C -0.226 176.263 176.600 -0.185 0.000 1.035 102 K CA -0.697 55.545 56.287 -0.075 0.000 0.868 102 K CB 0.650 33.170 32.500 0.034 0.000 1.232 102 K HN 0.554 nan 8.250 nan 0.000 0.459 103 H N 0.665 119.735 119.070 0.001 0.000 2.704 103 H HA 0.035 4.591 4.556 0.000 0.000 0.315 103 H C 0.227 175.556 175.328 0.002 0.000 1.117 103 H CA -0.083 55.963 56.048 -0.004 0.000 1.129 103 H CB -0.315 29.463 29.762 0.027 0.000 1.439 103 H HN 0.502 nan 8.280 nan 0.000 0.528 104 D N -0.397 120.046 120.400 0.071 0.000 2.371 104 D HA -0.087 4.553 4.640 0.000 0.000 0.221 104 D C 0.266 176.590 176.300 0.039 0.000 0.986 104 D CA 0.447 54.480 54.000 0.054 0.000 0.899 104 D CB 0.363 41.184 40.800 0.034 0.000 0.902 104 D HN 0.477 nan 8.370 nan 0.000 0.530 105 E N -0.048 120.167 120.200 0.024 0.000 2.416 105 E HA 0.400 4.751 4.350 0.000 0.000 0.273 105 E C -2.672 173.927 176.600 -0.003 0.000 0.935 105 E CA -2.216 54.196 56.400 0.019 0.000 0.784 105 E CB 2.725 32.438 29.700 0.021 0.000 1.301 105 E HN -0.013 nan 8.360 nan 0.000 0.454 106 P HA 0.204 nan 4.420 nan 0.000 0.278 106 P C -0.333 176.897 177.300 -0.116 0.000 1.258 106 P CA -0.289 62.691 63.100 -0.199 0.000 0.811 106 P CB 0.501 32.008 31.700 -0.321 0.000 1.063 107 F N -3.332 116.611 119.950 -0.011 0.000 3.057 107 F HA -0.226 4.301 4.527 0.000 0.000 0.287 107 F C 0.933 176.675 175.800 -0.096 0.000 0.834 107 F CA 0.220 58.196 58.000 -0.040 0.000 1.147 107 F CB -2.308 36.680 39.000 -0.019 0.000 1.245 107 F HN 0.112 nan 8.300 nan 0.000 0.509 108 V N -1.932 117.952 119.914 -0.050 0.000 2.863 108 V HA 0.818 4.939 4.120 0.000 0.000 0.307 108 V C 0.292 176.195 176.094 -0.318 0.000 1.061 108 V CA -0.994 61.188 62.300 -0.197 0.000 1.024 108 V CB 1.952 33.619 31.823 -0.260 0.000 1.049 108 V HN -0.013 nan 8.190 nan 0.000 0.471 109 V N 2.883 122.470 119.914 -0.544 0.000 2.417 109 V HA 0.724 4.845 4.120 0.000 0.000 0.291 109 V C 0.166 175.586 176.094 -1.122 0.000 1.024 109 V CA 0.112 61.946 62.300 -0.776 0.000 0.861 109 V CB 1.077 32.337 31.823 -0.937 0.000 0.985 109 V HN 1.190 nan 8.190 nan 0.000 0.436 110 S N 4.710 119.790 115.700 -1.034 0.000 2.569 110 S HA 0.688 5.158 4.470 0.000 0.000 0.280 110 S C -0.753 173.659 174.600 -0.313 0.000 1.111 110 S CA -0.828 56.913 58.200 -0.765 0.000 0.887 110 S CB 1.610 64.322 63.200 -0.814 0.000 1.095 110 S HN 0.533 nan 8.310 nan 0.000 0.476 111 M N 3.407 123.180 119.600 0.289 0.000 2.184 111 M HA 0.366 4.846 4.480 0.000 0.000 0.351 111 M C 0.576 177.245 176.300 0.616 0.000 1.395 111 M CA -0.247 55.325 55.300 0.453 0.000 1.117 111 M CB -0.040 32.772 32.600 0.354 0.000 1.708 111 M HN 0.778 nan 8.290 nan 0.000 0.468 112 A N 4.856 128.033 122.820 0.596 0.000 2.287 112 A HA 0.673 4.993 4.320 0.000 0.000 0.273 112 A C 0.331 178.174 177.584 0.432 0.000 1.091 112 A CA -0.235 52.129 52.037 0.544 0.000 0.817 112 A CB 0.434 19.658 19.000 0.372 0.000 1.069 112 A HN 0.984 nan 8.150 nan 0.000 0.492 113 N N -1.448 117.485 118.700 0.389 0.000 3.575 113 N HA 0.370 5.110 4.740 0.000 0.000 0.343 113 N C -0.941 174.667 175.510 0.164 0.000 1.574 113 N CA -0.148 53.035 53.050 0.222 0.000 0.832 113 N CB 0.522 39.097 38.487 0.147 0.000 2.151 113 N HN 0.499 nan 8.380 nan 0.000 0.552 114 K N -1.672 118.780 120.400 0.087 0.000 2.817 114 K HA 0.609 4.929 4.320 0.000 0.000 0.183 114 K C -0.052 176.563 176.600 0.026 0.000 1.145 114 K CA -0.279 56.044 56.287 0.061 0.000 1.114 114 K CB 0.401 32.933 32.500 0.054 0.000 0.767 114 K HN 0.925 nan 8.250 nan 0.000 0.453 115 G N 1.168 109.969 108.800 0.002 0.000 2.369 115 G HA2 0.073 4.034 3.960 0.000 0.000 0.295 115 G HA3 0.073 4.034 3.960 0.000 0.000 0.295 115 G C -3.244 171.647 174.900 -0.015 0.000 1.298 115 G CA -1.095 43.996 45.100 -0.014 0.000 0.940 115 G HN -0.079 nan 8.290 nan 0.000 0.536 116 P HA 0.219 nan 4.420 nan 0.000 0.268 116 P C -0.213 177.095 177.300 0.013 0.000 1.204 116 P CA 0.093 63.206 63.100 0.021 0.000 0.768 116 P CB 0.220 31.934 31.700 0.024 0.000 0.842 117 N N 1.108 119.812 118.700 0.007 0.000 2.650 117 N HA -0.147 4.593 4.740 0.000 0.000 0.272 117 N C -0.202 175.283 175.510 -0.041 0.000 1.058 117 N CA 1.495 54.520 53.050 -0.041 0.000 0.765 117 N CB -1.605 36.870 38.487 -0.020 0.000 0.902 117 N HN 0.569 nan 8.380 nan 0.000 0.551 118 T N -3.751 110.770 114.554 -0.055 0.000 3.604 118 T HA 0.131 4.481 4.350 0.000 0.000 0.305 118 T C -0.005 174.678 174.700 -0.028 0.000 0.978 118 T CA -0.688 61.401 62.100 -0.018 0.000 0.999 118 T CB 0.237 69.114 68.868 0.014 0.000 1.204 118 T HN 0.094 nan 8.240 nan 0.000 0.476 119 N N 1.704 120.303 118.700 -0.168 0.000 2.452 119 N HA 0.377 5.117 4.740 0.000 0.000 0.266 119 N C 0.883 176.426 175.510 0.055 0.000 1.175 119 N CA 0.393 53.321 53.050 -0.202 0.000 0.945 119 N CB 1.725 39.714 38.487 -0.831 0.000 1.063 119 N HN 0.581 nan 8.380 nan 0.000 0.472 120 G N 0.788 109.692 108.800 0.174 0.000 2.583 120 G HA2 0.045 4.006 3.960 0.000 0.000 0.214 120 G HA3 0.045 4.006 3.960 0.000 0.000 0.214 120 G C 0.738 175.793 174.900 0.258 0.000 2.072 120 G CA 0.186 45.411 45.100 0.208 0.000 0.745 120 G HN 0.544 nan 8.290 nan 0.000 0.762 121 S N -1.217 114.593 115.700 0.184 0.000 2.651 121 S HA 0.272 4.742 4.470 0.000 0.000 0.259 121 S C 0.590 175.491 174.600 0.502 0.000 1.073 121 S CA -0.168 58.206 58.200 0.290 0.000 1.090 121 S CB 0.197 63.399 63.200 0.004 0.000 1.042 121 S HN 0.361 nan 8.310 nan 0.000 0.581 122 Q N 1.485 121.495 119.800 0.351 0.000 2.332 122 Q HA 0.503 4.843 4.340 0.000 0.000 0.263 122 Q C -0.699 175.631 176.000 0.549 0.000 0.979 122 Q CA -0.055 55.986 55.803 0.395 0.000 0.885 122 Q CB 0.514 29.390 28.738 0.229 0.000 1.218 122 Q HN 0.638 nan 8.270 nan 0.000 0.405 123 F N 0.445 120.576 119.950 0.301 0.000 2.790 123 F HA 0.828 5.356 4.527 0.000 0.000 0.337 123 F C -1.167 174.825 175.800 0.320 0.000 1.163 123 F CA -2.009 56.168 58.000 0.295 0.000 0.997 123 F CB 1.015 40.196 39.000 0.302 0.000 1.437 123 F HN 0.438 nan 8.300 nan 0.000 0.512 124 F N -0.934 119.014 119.950 -0.003 0.000 2.678 124 F HA 0.791 5.318 4.527 0.000 0.000 0.308 124 F C -2.171 173.598 175.800 -0.052 0.000 1.118 124 F CA -1.721 56.182 58.000 -0.161 0.000 0.959 124 F CB 1.446 40.302 39.000 -0.240 0.000 1.305 124 F HN 0.492 nan 8.300 nan 0.000 0.443 125 I N 2.645 123.261 120.570 0.077 0.000 2.410 125 I HA 0.354 4.524 4.170 0.000 0.000 0.286 125 I C -0.023 176.079 176.117 -0.025 0.000 1.009 125 I CA -0.781 60.518 61.300 -0.000 0.000 1.111 125 I CB 2.254 40.301 38.000 0.078 0.000 1.262 125 I HN 0.883 nan 8.210 nan 0.000 0.443 126 T N 0.707 115.236 114.554 -0.042 0.000 2.828 126 T HA 0.243 4.594 4.350 0.000 0.000 0.290 126 T C 0.822 175.323 174.700 -0.331 0.000 1.019 126 T CA -0.089 61.935 62.100 -0.127 0.000 1.031 126 T CB 1.382 70.249 68.868 -0.003 0.000 1.001 126 T HN 0.743 nan 8.240 nan 0.000 0.531 127 T N -2.675 111.659 114.554 -0.366 0.000 3.170 127 T HA 0.408 4.758 4.350 0.000 0.000 0.288 127 T C 0.334 174.802 174.700 -0.385 0.000 0.992 127 T CA 0.132 61.847 62.100 -0.642 0.000 0.909 127 T CB -0.416 68.238 68.868 -0.357 0.000 1.133 127 T HN 1.192 nan 8.240 nan 0.000 0.530 128 T N -1.337 113.103 114.554 -0.189 0.000 2.886 128 T HA 0.580 4.931 4.350 0.000 0.000 0.330 128 T C -3.523 171.190 174.700 0.021 0.000 1.488 128 T CA -1.462 60.605 62.100 -0.055 0.000 1.054 128 T CB 1.221 70.102 68.868 0.022 0.000 1.348 128 T HN -0.215 nan 8.240 nan 0.000 0.489 129 P HA 0.411 nan 4.420 nan 0.000 0.266 129 P C -0.522 176.854 177.300 0.127 0.000 1.193 129 P CA -0.092 63.053 63.100 0.076 0.000 0.770 129 P CB 0.313 32.049 31.700 0.061 0.000 0.836 130 A N 4.269 127.176 122.820 0.145 0.000 3.415 130 A HA 0.309 4.629 4.320 0.000 0.000 0.244 130 A C -1.621 175.918 177.584 -0.075 0.000 0.988 130 A CA -0.701 51.392 52.037 0.093 0.000 0.991 130 A CB 0.209 19.287 19.000 0.129 0.000 1.240 130 A HN 0.344 nan 8.150 nan 0.000 0.541 131 P HA -0.239 nan 4.420 nan 0.000 0.219 131 P C 0.993 178.282 177.300 -0.018 0.000 1.146 131 P CA 1.471 64.600 63.100 0.048 0.000 0.808 131 P CB -0.376 31.371 31.700 0.078 0.000 0.779 132 H N -0.774 118.266 119.070 -0.051 0.000 2.567 132 H HA 0.097 4.653 4.556 0.000 0.000 0.276 132 H C 1.415 176.696 175.328 -0.079 0.000 1.016 132 H CA 0.355 56.362 56.048 -0.069 0.000 1.186 132 H CB -0.931 28.773 29.762 -0.097 0.000 1.351 132 H HN 0.227 nan 8.280 nan 0.000 0.605 133 L N 0.232 121.140 121.223 -0.525 0.000 2.664 133 L HA 0.129 4.469 4.340 0.000 0.000 0.233 133 L C 0.132 176.911 176.870 -0.152 0.000 1.113 133 L CA -0.334 54.251 54.840 -0.426 0.000 0.896 133 L CB -0.023 41.522 42.059 -0.857 0.000 1.163 133 L HN -0.002 nan 8.230 nan 0.000 0.497 134 N N 2.002 120.688 118.700 -0.025 0.000 2.454 134 N HA -0.021 4.720 4.740 0.000 0.000 0.254 134 N C 0.429 175.880 175.510 -0.098 0.000 1.228 134 N CA 0.418 53.543 53.050 0.126 0.000 0.900 134 N CB 0.263 38.817 38.487 0.113 0.000 1.089 134 N HN 0.147 nan 8.380 nan 0.000 0.449 135 N N -0.107 118.433 118.700 -0.266 0.000 2.948 135 N HA -0.187 4.553 4.740 0.000 0.000 0.239 135 N C 0.585 175.245 175.510 -1.416 0.000 0.954 135 N CA 1.313 53.831 53.050 -0.886 0.000 0.941 135 N CB -1.192 37.060 38.487 -0.392 0.000 1.101 135 N HN 0.765 nan 8.380 nan 0.000 0.579 136 I N -5.539 114.511 120.570 -0.866 0.000 4.774 136 I HA 0.221 4.392 4.170 0.000 0.000 0.330 136 I C -0.166 175.767 176.117 -0.307 0.000 1.287 136 I CA 0.037 60.983 61.300 -0.591 0.000 1.311 136 I CB 0.529 38.310 38.000 -0.365 0.000 1.315 136 I HN -0.097 nan 8.210 nan 0.000 0.459 137 H N 2.606 121.800 119.070 0.207 0.000 2.609 137 H HA 0.474 5.030 4.556 0.000 0.000 0.344 137 H C -0.806 174.877 175.328 0.592 0.000 1.040 137 H CA -0.606 55.720 56.048 0.463 0.000 1.216 137 H CB 3.120 33.178 29.762 0.494 0.000 1.529 137 H HN -0.125 nan 8.280 nan 0.000 0.519 138 V N 4.704 124.965 119.914 0.579 0.000 2.415 138 V HA 0.001 4.122 4.120 0.000 0.000 0.267 138 V C 0.645 176.887 176.094 0.247 0.000 1.042 138 V CA -0.330 62.179 62.300 0.347 0.000 1.000 138 V CB 0.612 32.513 31.823 0.129 0.000 1.015 138 V HN 0.405 nan 8.190 nan 0.000 0.478 139 V N 7.217 127.160 119.914 0.048 0.000 2.498 139 V HA 0.287 4.407 4.120 0.000 0.000 0.279 139 V C 0.494 176.531 176.094 -0.095 0.000 1.048 139 V CA 0.117 62.278 62.300 -0.232 0.000 0.967 139 V CB 0.798 32.352 31.823 -0.448 0.000 0.988 139 V HN 0.934 nan 8.190 nan 0.000 0.473 140 F N 1.810 121.623 119.950 -0.228 0.000 2.915 140 F HA 0.800 5.327 4.527 0.000 0.000 0.347 140 F C 0.503 176.208 175.800 -0.158 0.000 1.104 140 F CA -0.049 57.856 58.000 -0.157 0.000 1.126 140 F CB 0.147 39.104 39.000 -0.071 0.000 1.145 140 F HN 0.537 nan 8.300 nan 0.000 0.541 141 G N 0.654 109.061 108.800 -0.655 0.000 2.645 141 G HA2 0.551 4.512 3.960 0.000 0.000 0.292 141 G HA3 0.551 4.512 3.960 0.000 0.000 0.292 141 G C -2.264 172.423 174.900 -0.355 0.000 1.415 141 G CA -1.060 43.819 45.100 -0.368 0.000 0.785 141 G HN 0.220 nan 8.290 nan 0.000 0.483 142 K N -0.317 120.020 120.400 -0.106 0.000 2.523 142 K HA 0.553 4.873 4.320 0.000 0.000 0.257 142 K C -1.152 175.465 176.600 0.029 0.000 0.932 142 K CA -0.672 55.588 56.287 -0.045 0.000 0.812 142 K CB 2.720 35.232 32.500 0.021 0.000 1.326 142 K HN 0.320 nan 8.250 nan 0.000 0.433 143 V N 4.663 124.606 119.914 0.049 0.000 2.415 143 V HA 0.009 4.129 4.120 0.000 0.000 0.267 143 V C 1.008 177.101 176.094 -0.002 0.000 1.042 143 V CA -0.006 62.316 62.300 0.036 0.000 1.000 143 V CB 1.003 32.847 31.823 0.034 0.000 1.015 143 V HN 0.681 nan 8.190 nan 0.000 0.478 144 V N 3.806 123.730 119.914 0.017 0.000 3.052 144 V HA 0.084 4.204 4.120 0.000 0.000 0.254 144 V C 0.850 176.925 176.094 -0.031 0.000 1.100 144 V CA 1.228 63.532 62.300 0.006 0.000 1.112 144 V CB 0.054 31.898 31.823 0.034 0.000 0.738 144 V HN 0.966 nan 8.190 nan 0.000 0.469 145 S N -1.869 113.808 115.700 -0.039 0.000 2.552 145 S HA 0.588 5.058 4.470 0.000 0.000 0.272 145 S C 0.200 174.764 174.600 -0.059 0.000 1.150 145 S CA 0.246 58.411 58.200 -0.059 0.000 0.849 145 S CB 1.470 64.654 63.200 -0.025 0.000 1.113 145 S HN 1.393 nan 8.310 nan 0.000 0.458 146 G N 1.321 110.073 108.800 -0.080 0.000 2.132 146 G HA2 -0.256 3.704 3.960 0.000 0.000 0.228 146 G HA3 -0.256 3.704 3.960 0.000 0.000 0.228 146 G C 0.490 175.318 174.900 -0.120 0.000 1.000 146 G CA 0.607 45.672 45.100 -0.058 0.000 0.693 146 G HN 0.800 nan 8.290 nan 0.000 0.515 147 Q N 0.457 120.094 119.800 -0.272 0.000 2.135 147 Q HA -0.071 4.270 4.340 0.000 0.000 0.204 147 Q C 2.516 178.390 176.000 -0.209 0.000 0.981 147 Q CA 1.991 57.466 55.803 -0.547 0.000 0.856 147 Q CB -0.136 27.980 28.738 -1.037 0.000 0.902 147 Q HN 0.821 nan 8.270 nan 0.000 0.425 148 E N 0.168 120.300 120.200 -0.113 0.000 2.204 148 E HA -0.127 4.223 4.350 0.000 0.000 0.194 148 E C 1.832 178.443 176.600 0.017 0.000 0.989 148 E CA 1.272 57.662 56.400 -0.016 0.000 0.824 148 E CB -0.413 29.274 29.700 -0.022 0.000 0.756 148 E HN 0.274 nan 8.360 nan 0.000 0.477 149 V N 1.645 121.560 119.914 0.001 0.000 2.358 149 V HA -0.214 3.906 4.120 0.000 0.000 0.246 149 V C 2.756 178.854 176.094 0.007 0.000 1.047 149 V CA 1.519 63.825 62.300 0.010 0.000 1.035 149 V CB -0.465 31.367 31.823 0.015 0.000 0.658 149 V HN 0.104 nan 8.190 nan 0.000 0.452 150 V N 0.074 120.007 119.914 0.032 0.000 2.287 150 V HA -0.293 3.827 4.120 0.000 0.000 0.248 150 V C 2.597 178.751 176.094 0.099 0.000 1.053 150 V CA 2.711 65.041 62.300 0.050 0.000 1.027 150 V CB -1.179 30.783 31.823 0.231 0.000 0.646 150 V HN 0.606 nan 8.190 nan 0.000 0.447 151 T N -0.327 114.351 114.554 0.206 0.000 2.720 151 T HA -0.255 4.095 4.350 0.000 0.000 0.268 151 T C 1.950 176.795 174.700 0.241 0.000 1.037 151 T CA 1.958 64.216 62.100 0.263 0.000 1.144 151 T CB -0.236 68.778 68.868 0.243 0.000 0.864 151 T HN 0.398 nan 8.240 nan 0.000 0.444 152 K N 1.404 121.879 120.400 0.125 0.000 1.991 152 K HA -0.015 4.305 4.320 0.000 0.000 0.212 152 K C 2.059 178.704 176.600 0.075 0.000 1.049 152 K CA 1.459 57.802 56.287 0.093 0.000 0.932 152 K CB -0.759 31.768 32.500 0.045 0.000 0.717 152 K HN 0.336 nan 8.250 nan 0.000 0.441 153 I N 0.926 121.497 120.570 0.001 0.000 2.194 153 I HA -0.296 3.875 4.170 0.000 0.000 0.246 153 I C 2.577 178.647 176.117 -0.079 0.000 1.093 153 I CA 1.847 63.106 61.300 -0.069 0.000 1.355 153 I CB -0.442 37.429 38.000 -0.215 0.000 1.046 153 I HN 0.466 nan 8.210 nan 0.000 0.413 154 E N 0.731 120.883 120.200 -0.079 0.000 2.110 154 E HA -0.233 4.117 4.350 0.000 0.000 0.193 154 E C 1.209 177.632 176.600 -0.296 0.000 0.988 154 E CA 1.349 57.632 56.400 -0.196 0.000 0.804 154 E CB -0.028 29.536 29.700 -0.226 0.000 0.745 154 E HN 0.557 nan 8.360 nan 0.000 0.458 155 Y N 0.499 120.783 120.300 -0.028 0.000 2.596 155 Y HA 0.247 4.797 4.550 0.000 0.000 0.316 155 Y C 0.116 176.009 175.900 -0.012 0.000 1.156 155 Y CA -0.281 57.810 58.100 -0.015 0.000 1.300 155 Y CB 0.119 38.576 38.460 -0.006 0.000 1.130 155 Y HN -0.026 nan 8.280 nan 0.000 0.518 156 L N 0.678 121.927 121.223 0.044 0.000 2.436 156 L HA 0.175 4.515 4.340 0.000 0.000 0.265 156 L C 0.462 177.343 176.870 0.018 0.000 1.168 156 L CA -0.558 54.303 54.840 0.035 0.000 0.815 156 L CB 0.676 42.744 42.059 0.015 0.000 1.109 156 L HN 0.084 nan 8.230 nan 0.000 0.462 157 K N 1.074 121.489 120.400 0.025 0.000 2.448 157 K HA 0.166 4.487 4.320 0.000 0.000 0.278 157 K C 0.016 176.620 176.600 0.006 0.000 1.009 157 K CA 0.011 56.308 56.287 0.017 0.000 0.995 157 K CB 0.603 33.115 32.500 0.020 0.000 0.917 157 K HN 0.695 nan 8.250 nan 0.000 0.481 158 T N -1.101 113.453 114.554 -0.001 0.000 2.910 158 T HA 0.297 4.647 4.350 0.000 0.000 0.287 158 T C -0.094 174.606 174.700 0.000 0.000 1.050 158 T CA -1.186 60.912 62.100 -0.004 0.000 1.011 158 T CB 1.178 70.034 68.868 -0.021 0.000 1.195 158 T HN 0.663 nan 8.240 nan 0.000 0.540 159 N N -0.366 118.336 118.700 0.003 0.000 2.448 159 N HA 0.119 4.860 4.740 0.000 0.000 0.274 159 N C 1.326 176.836 175.510 -0.000 0.000 1.239 159 N CA -0.049 53.004 53.050 0.005 0.000 0.982 159 N CB 0.923 39.417 38.487 0.011 0.000 1.199 159 N HN 0.788 nan 8.380 nan 0.000 0.576 160 S N -1.291 114.410 115.700 0.001 0.000 2.537 160 S HA -0.124 4.346 4.470 0.000 0.000 0.240 160 S C 1.118 175.715 174.600 -0.004 0.000 0.981 160 S CA 0.884 59.082 58.200 -0.003 0.000 0.948 160 S CB -0.291 62.908 63.200 -0.001 0.000 0.759 160 S HN 0.704 nan 8.310 nan 0.000 0.531 161 K N 0.866 121.267 120.400 0.000 0.000 2.399 161 K HA 0.276 4.596 4.320 0.000 0.000 0.204 161 K C -0.074 176.522 176.600 -0.007 0.000 1.023 161 K CA -0.015 56.273 56.287 0.002 0.000 1.127 161 K CB 0.068 32.577 32.500 0.014 0.000 0.856 161 K HN 0.231 nan 8.250 nan 0.000 0.514 162 N N 0.691 119.382 118.700 -0.015 0.000 2.878 162 N HA -0.228 4.512 4.740 0.000 0.000 0.247 162 N C -0.484 175.005 175.510 -0.035 0.000 1.021 162 N CA 0.793 53.823 53.050 -0.033 0.000 0.873 162 N CB -0.949 37.510 38.487 -0.047 0.000 1.128 162 N HN 0.368 nan 8.380 nan 0.000 0.571 163 R N 1.616 122.112 120.500 -0.007 0.000 2.340 163 R HA 0.300 4.640 4.340 0.000 0.000 0.300 163 R C -2.524 173.784 176.300 0.013 0.000 1.069 163 R CA -0.983 55.126 56.100 0.014 0.000 0.984 163 R CB 0.753 31.080 30.300 0.045 0.000 1.003 163 R HN -0.192 nan 8.270 nan 0.000 0.459 164 P HA -0.054 nan 4.420 nan 0.000 0.266 164 P C 0.374 177.692 177.300 0.029 0.000 1.195 164 P CA 0.074 63.185 63.100 0.020 0.000 0.768 164 P CB 0.633 32.352 31.700 0.031 0.000 0.838 165 L N 1.797 123.035 121.223 0.024 0.000 2.005 165 L HA -0.075 4.265 4.340 0.000 0.000 0.207 165 L C 1.285 178.174 176.870 0.032 0.000 1.072 165 L CA 1.197 56.053 54.840 0.026 0.000 0.744 165 L CB -0.761 41.311 42.059 0.021 0.000 0.895 165 L HN 0.397 nan 8.230 nan 0.000 0.433 166 A N 0.086 122.926 122.820 0.033 0.000 2.388 166 A HA 0.162 4.482 4.320 0.000 0.000 0.257 166 A C -0.728 176.886 177.584 0.049 0.000 1.095 166 A CA -0.394 51.666 52.037 0.038 0.000 0.791 166 A CB 0.026 19.048 19.000 0.036 0.000 1.029 166 A HN 0.195 nan 8.150 nan 0.000 0.489 167 D N 0.938 121.370 120.400 0.053 0.000 2.343 167 D HA 0.388 5.028 4.640 0.000 0.000 0.255 167 D C -0.483 175.867 176.300 0.084 0.000 1.187 167 D CA 0.396 54.437 54.000 0.068 0.000 0.875 167 D CB 1.108 41.945 40.800 0.060 0.000 1.136 167 D HN 0.159 nan 8.370 nan 0.000 0.469 168 V N 4.007 123.991 119.914 0.116 0.000 2.318 168 V HA 0.281 4.401 4.120 0.000 0.000 0.271 168 V C 0.124 176.334 176.094 0.194 0.000 1.030 168 V CA -0.597 61.798 62.300 0.158 0.000 0.844 168 V CB 1.067 33.007 31.823 0.194 0.000 1.015 168 V HN 0.261 nan 8.190 nan 0.000 0.460 169 V N 5.863 125.869 119.914 0.153 0.000 2.667 169 V HA 0.481 4.601 4.120 0.000 0.000 0.308 169 V C 0.093 176.266 176.094 0.132 0.000 1.048 169 V CA -0.702 61.672 62.300 0.124 0.000 0.928 169 V CB 2.543 34.413 31.823 0.078 0.000 1.004 169 V HN 0.653 nan 8.190 nan 0.000 0.444 170 I N 4.080 124.704 120.570 0.089 0.000 2.256 170 I HA 0.072 4.242 4.170 0.000 0.000 0.294 170 I C 1.043 177.173 176.117 0.021 0.000 1.127 170 I CA -0.080 61.261 61.300 0.068 0.000 1.247 170 I CB 0.986 38.992 38.000 0.010 0.000 1.460 170 I HN 0.617 nan 8.210 nan 0.000 0.511 171 L N 7.032 128.281 121.223 0.045 0.000 1.976 171 L HA -0.025 4.315 4.340 0.000 0.000 0.209 171 L C 0.640 177.511 176.870 0.001 0.000 1.071 171 L CA 1.978 56.836 54.840 0.029 0.000 0.746 171 L CB -0.242 41.851 42.059 0.056 0.000 0.890 171 L HN 0.544 nan 8.230 nan 0.000 0.432 172 N N -1.619 117.093 118.700 0.020 0.000 2.469 172 N HA 0.627 5.367 4.740 0.000 0.000 0.286 172 N C -1.196 174.210 175.510 -0.174 0.000 1.275 172 N CA 0.188 53.233 53.050 -0.008 0.000 0.790 172 N CB 1.716 40.300 38.487 0.162 0.000 1.446 172 N HN 0.413 nan 8.380 nan 0.000 0.501 173 C N -2.796 116.257 119.300 -0.412 0.000 3.249 173 C HA 0.902 5.362 4.460 0.000 0.000 0.358 173 C C 0.148 174.630 174.990 -0.846 0.000 1.187 173 C CA -0.352 58.117 59.018 -0.915 0.000 1.170 173 C CB 1.022 28.477 27.740 -0.475 0.000 1.478 173 C HN 0.978 nan 8.230 nan 0.000 0.508 174 G N 0.779 108.930 108.800 -1.083 0.000 2.399 174 G HA2 0.504 4.464 3.960 0.000 0.000 0.256 174 G HA3 0.504 4.464 3.960 0.000 0.000 0.256 174 G C -1.993 172.928 174.900 0.035 0.000 1.236 174 G CA 0.156 45.091 45.100 -0.275 0.000 0.914 174 G HN 1.236 nan 8.290 nan 0.000 0.482 175 E N -0.335 120.026 120.200 0.268 0.000 2.195 175 E HA 0.611 4.961 4.350 0.000 0.000 0.271 175 E C -0.700 176.069 176.600 0.282 0.000 0.923 175 E CA -0.746 55.812 56.400 0.264 0.000 0.790 175 E CB 1.552 31.331 29.700 0.131 0.000 1.155 175 E HN 0.336 nan 8.360 nan 0.000 0.402 176 L N 5.014 126.366 121.223 0.214 0.000 2.407 176 L HA 0.279 4.619 4.340 0.000 0.000 0.261 176 L C -0.182 176.723 176.870 0.058 0.000 1.108 176 L CA -0.631 54.257 54.840 0.080 0.000 0.995 176 L CB 0.594 42.673 42.059 0.034 0.000 1.349 176 L HN 0.386 nan 8.230 nan 0.000 0.423 177 V N 0.000 119.944 119.914 0.049 0.000 2.409 177 V HA 0.000 4.120 4.120 0.000 0.000 0.244 177 V CA 0.000 62.320 62.300 0.033 0.000 1.235 177 V CB 0.000 31.841 31.823 0.030 0.000 1.184 177 V HN 0.000 nan 8.190 nan 0.000 0.556