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 3i4n_1_G DATA FIRST_RESID 1 DATA SEQUENCE MFFIKDLSLN ITLHPSFFGP RMKQYLKTKL LEEVEGSCTG KFGYILCVLD DATA SEQUENCE YDNIDIQRGR ILPTDGSAEF NVKYRAVVFK PFKGEVVDGT VVSCSQHGFE DATA SEQUENCE VQVGPMKVFV TKHLMPQDLT FNAGSNPPSY QSSEDVITIK SRIRVKIEGC DATA SEQUENCE ISQVSSIHAI GSIKEDYLGA I VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 175.877 176.300 -0.705 0.000 1.140 1 M CA 0.000 55.154 55.300 -0.244 0.000 0.988 1 M CB 0.000 32.617 32.600 0.029 0.000 1.302 2 F N 2.249 121.907 119.950 -0.487 0.000 2.422 2 F HA -0.022 4.505 4.527 -0.000 0.000 0.338 2 F C 0.176 175.637 175.800 -0.566 0.000 0.947 2 F CA 1.547 59.346 58.000 -0.334 0.000 1.187 2 F CB -0.218 38.694 39.000 -0.148 0.000 0.897 2 F HN 0.201 nan 8.300 nan 0.000 0.608 3 F N 1.321 121.444 119.950 0.288 0.000 2.764 3 F HA 0.724 5.251 4.527 -0.000 0.000 0.347 3 F C -0.283 175.609 175.800 0.154 0.000 1.151 3 F CA -1.191 56.922 58.000 0.189 0.000 1.021 3 F CB 1.165 40.260 39.000 0.158 0.000 1.438 3 F HN 0.009 nan 8.300 nan 0.000 0.516 4 I N 1.534 122.303 120.570 0.332 0.000 2.649 4 I HA 0.248 4.418 4.170 -0.000 0.000 0.275 4 I C -0.889 175.300 176.117 0.120 0.000 1.180 4 I CA -0.475 60.929 61.300 0.173 0.000 1.049 4 I CB 1.465 39.536 38.000 0.118 0.000 1.234 4 I HN 0.362 nan 8.210 nan 0.000 0.506 5 K N 3.287 123.737 120.400 0.083 0.000 2.090 5 K HA 0.379 4.699 4.320 -0.000 0.000 0.249 5 K C -0.566 176.008 176.600 -0.044 0.000 0.995 5 K CA -0.305 56.008 56.287 0.044 0.000 0.914 5 K CB 0.916 33.467 32.500 0.085 0.000 1.057 5 K HN 0.271 nan 8.250 nan 0.000 0.462 6 D N 3.609 123.995 120.400 -0.023 0.000 2.373 6 D HA 0.234 4.874 4.640 -0.000 0.000 0.227 6 D C -0.286 175.986 176.300 -0.048 0.000 1.091 6 D CA -0.125 53.846 54.000 -0.049 0.000 0.840 6 D CB 0.621 41.424 40.800 0.005 0.000 1.060 6 D HN 0.312 nan 8.370 nan 0.000 0.502 7 L N 0.679 121.822 121.223 -0.134 0.000 2.260 7 L HA 0.593 4.933 4.340 -0.000 0.000 0.265 7 L C 0.634 177.668 176.870 0.273 0.000 1.015 7 L CA -0.824 54.006 54.840 -0.016 0.000 0.826 7 L CB 1.543 43.506 42.059 -0.161 0.000 1.373 7 L HN 0.301 nan 8.230 nan 0.000 0.450 8 S N 0.300 116.138 115.700 0.229 0.000 2.661 8 S HA 0.893 5.363 4.470 -0.000 0.000 0.285 8 S C -1.321 173.273 174.600 -0.011 0.000 1.138 8 S CA -0.746 57.527 58.200 0.121 0.000 0.855 8 S CB 2.402 65.636 63.200 0.057 0.000 1.136 8 S HN 0.499 nan 8.310 nan 0.000 0.484 9 L N 1.003 122.155 121.223 -0.119 0.000 2.611 9 L HA 0.548 4.888 4.340 -0.000 0.000 0.260 9 L C -2.107 174.705 176.870 -0.096 0.000 0.924 9 L CA -0.476 54.275 54.840 -0.149 0.000 0.901 9 L CB 2.035 43.912 42.059 -0.304 0.000 1.369 9 L HN 0.835 nan 8.230 nan 0.000 0.415 10 N N 6.025 124.693 118.700 -0.053 0.000 2.500 10 N HA 0.487 5.227 4.740 -0.000 0.000 0.236 10 N C -0.936 174.570 175.510 -0.007 0.000 1.022 10 N CA -0.041 52.998 53.050 -0.017 0.000 0.935 10 N CB 1.078 39.558 38.487 -0.012 0.000 1.147 10 N HN 0.570 nan 8.380 nan 0.000 0.512 11 I N 1.314 121.898 120.570 0.024 0.000 2.336 11 I HA 0.212 4.382 4.170 -0.000 0.000 0.292 11 I C 0.351 176.532 176.117 0.108 0.000 0.991 11 I CA -0.541 60.789 61.300 0.050 0.000 1.227 11 I CB 1.357 39.380 38.000 0.039 0.000 1.366 11 I HN 0.079 nan 8.210 nan 0.000 0.466 12 T N 7.194 121.796 114.554 0.079 0.000 2.767 12 T HA 0.451 4.801 4.350 -0.000 0.000 0.288 12 T C -0.203 174.580 174.700 0.137 0.000 0.963 12 T CA -0.351 61.792 62.100 0.071 0.000 1.019 12 T CB 1.170 70.050 68.868 0.020 0.000 0.923 12 T HN 0.349 nan 8.240 nan 0.000 0.468 13 L N 2.891 124.236 121.223 0.203 0.000 2.334 13 L HA 0.473 4.813 4.340 -0.000 0.000 0.272 13 L C 0.028 177.044 176.870 0.243 0.000 1.020 13 L CA -1.020 53.990 54.840 0.283 0.000 0.812 13 L CB 1.377 43.691 42.059 0.425 0.000 1.264 13 L HN 0.637 nan 8.230 nan 0.000 0.439 14 H N 4.130 123.170 119.070 -0.051 0.000 2.548 14 H HA 0.236 4.792 4.556 -0.000 0.000 0.331 14 H C -2.114 173.174 175.328 -0.067 0.000 1.093 14 H CA -1.954 53.971 56.048 -0.205 0.000 1.367 14 H CB 1.919 31.340 29.762 -0.568 0.000 1.455 14 H HN 0.356 nan 8.280 nan 0.000 0.519 15 P HA -0.211 nan 4.420 nan 0.000 0.218 15 P C 1.737 179.026 177.300 -0.019 0.000 1.146 15 P CA 1.615 64.230 63.100 -0.807 0.000 0.813 15 P CB 0.249 31.520 31.700 -0.715 0.000 0.778 16 S N -0.525 115.333 115.700 0.264 0.000 2.401 16 S HA -0.230 4.240 4.470 -0.000 0.000 0.236 16 S C 1.469 176.238 174.600 0.282 0.000 1.058 16 S CA 1.586 59.763 58.200 -0.038 0.000 1.151 16 S CB -1.255 61.510 63.200 -0.724 0.000 1.049 16 S HN 0.176 nan 8.310 nan 0.000 0.432 17 F N 0.223 120.277 119.950 0.173 0.000 2.802 17 F HA 0.179 4.706 4.527 -0.000 0.000 0.302 17 F C 0.282 176.257 175.800 0.292 0.000 1.211 17 F CA -0.671 57.414 58.000 0.142 0.000 1.431 17 F CB -0.339 38.675 39.000 0.024 0.000 1.114 17 F HN 0.121 nan 8.300 nan 0.000 0.567 18 F N 1.916 121.994 119.950 0.213 0.000 2.600 18 F HA 0.142 4.669 4.527 -0.000 0.000 0.369 18 F C 1.267 177.143 175.800 0.126 0.000 1.164 18 F CA -0.750 57.351 58.000 0.167 0.000 1.375 18 F CB -1.192 37.883 39.000 0.126 0.000 1.633 18 F HN -0.110 nan 8.300 nan 0.000 0.624 19 G N 0.997 109.941 108.800 0.240 0.000 2.773 19 G HA2 0.298 4.258 3.960 -0.000 0.000 0.186 19 G HA3 0.298 4.258 3.960 -0.000 0.000 0.186 19 G C -1.219 173.732 174.900 0.084 0.000 1.411 19 G CA -0.314 44.871 45.100 0.142 0.000 1.054 19 G HN 0.162 nan 8.290 nan 0.000 0.579 20 P HA 0.110 nan 4.420 nan 0.000 0.218 20 P C 0.976 178.289 177.300 0.021 0.000 1.151 20 P CA 0.304 63.424 63.100 0.033 0.000 0.850 20 P CB 0.577 32.293 31.700 0.028 0.000 0.801 21 R N -0.124 120.390 120.500 0.023 0.000 4.779 21 R HA 0.253 4.593 4.340 -0.000 0.000 0.217 21 R C 1.741 178.064 176.300 0.038 0.000 1.934 21 R CA -0.141 55.972 56.100 0.022 0.000 1.623 21 R CB -0.782 29.526 30.300 0.013 0.000 1.364 21 R HN 0.202 nan 8.270 nan 0.000 0.799 22 M N 0.058 119.671 119.600 0.021 0.000 2.155 22 M HA -0.116 4.364 4.480 -0.000 0.000 0.258 22 M C 1.955 178.235 176.300 -0.034 0.000 1.092 22 M CA 1.616 56.925 55.300 0.014 0.000 1.153 22 M CB 0.003 32.569 32.600 -0.056 0.000 1.316 22 M HN 0.123 nan 8.290 nan 0.000 0.431 23 K N -0.030 120.311 120.400 -0.098 0.000 2.089 23 K HA -0.327 3.993 4.320 -0.000 0.000 0.210 23 K C 2.025 178.581 176.600 -0.074 0.000 1.048 23 K CA 2.353 58.558 56.287 -0.137 0.000 0.926 23 K CB -0.200 32.235 32.500 -0.109 0.000 0.714 23 K HN 0.334 nan 8.250 nan 0.000 0.448 24 Q N -0.191 119.608 119.800 -0.001 0.000 2.014 24 Q HA -0.251 4.089 4.340 -0.000 0.000 0.207 24 Q C 1.897 177.934 176.000 0.063 0.000 0.993 24 Q CA 2.219 58.053 55.803 0.051 0.000 0.850 24 Q CB -0.670 28.106 28.738 0.064 0.000 0.916 24 Q HN 0.505 nan 8.270 nan 0.000 0.417 25 Y N -0.092 120.183 120.300 -0.042 0.000 2.200 25 Y HA -0.110 4.440 4.550 -0.000 0.000 0.290 25 Y C 1.855 177.740 175.900 -0.026 0.000 1.137 25 Y CA 1.356 59.436 58.100 -0.033 0.000 1.163 25 Y CB -0.226 38.211 38.460 -0.038 0.000 0.988 25 Y HN 0.161 nan 8.280 nan 0.000 0.518 26 L N 0.111 121.303 121.223 -0.052 0.000 1.963 26 L HA -0.363 3.977 4.340 -0.000 0.000 0.220 26 L C 2.509 179.227 176.870 -0.253 0.000 1.076 26 L CA 2.194 56.930 54.840 -0.174 0.000 0.772 26 L CB -0.656 41.243 42.059 -0.267 0.000 0.892 26 L HN 0.176 nan 8.230 nan 0.000 0.435 27 K N -0.747 119.505 120.400 -0.247 0.000 2.034 27 K HA -0.221 4.099 4.320 -0.000 0.000 0.214 27 K C 1.920 178.375 176.600 -0.243 0.000 1.051 27 K CA 2.231 58.334 56.287 -0.306 0.000 0.931 27 K CB -0.490 31.753 32.500 -0.429 0.000 0.715 27 K HN 0.365 nan 8.250 nan 0.000 0.446 28 T N 1.081 115.525 114.554 -0.184 0.000 2.803 28 T HA -0.171 4.179 4.350 -0.000 0.000 0.269 28 T C 1.772 176.307 174.700 -0.275 0.000 1.052 28 T CA 1.586 63.589 62.100 -0.162 0.000 1.136 28 T CB -0.087 68.684 68.868 -0.160 0.000 0.864 28 T HN 0.151 nan 8.240 nan 0.000 0.467 29 K N 1.059 121.204 120.400 -0.426 0.000 2.007 29 K HA 0.091 4.411 4.320 -0.000 0.000 0.206 29 K C 2.050 178.524 176.600 -0.211 0.000 1.047 29 K CA 0.773 56.842 56.287 -0.365 0.000 0.937 29 K CB -0.874 31.401 32.500 -0.375 0.000 0.718 29 K HN 0.198 nan 8.250 nan 0.000 0.438 30 L N 1.001 122.090 121.223 -0.222 0.000 2.010 30 L HA -0.257 4.083 4.340 -0.000 0.000 0.219 30 L C 1.923 178.700 176.870 -0.155 0.000 1.077 30 L CA 1.911 56.615 54.840 -0.225 0.000 0.773 30 L CB -0.543 41.338 42.059 -0.295 0.000 0.892 30 L HN 0.282 nan 8.230 nan 0.000 0.436 31 L N -0.903 120.250 121.223 -0.117 0.000 2.081 31 L HA -0.251 4.089 4.340 -0.000 0.000 0.212 31 L C 2.527 179.382 176.870 -0.025 0.000 1.080 31 L CA 1.929 56.749 54.840 -0.035 0.000 0.754 31 L CB -0.993 41.072 42.059 0.009 0.000 0.893 31 L HN 0.455 nan 8.230 nan 0.000 0.433 32 E N 0.361 120.529 120.200 -0.053 0.000 2.072 32 E HA -0.184 4.166 4.350 -0.000 0.000 0.191 32 E C 1.437 178.020 176.600 -0.028 0.000 0.985 32 E CA 0.924 57.304 56.400 -0.033 0.000 0.801 32 E CB -0.054 29.620 29.700 -0.043 0.000 0.750 32 E HN 0.517 nan 8.360 nan 0.000 0.452 33 E N 0.370 120.541 120.200 -0.048 0.000 2.365 33 E HA 0.014 4.364 4.350 -0.000 0.000 0.188 33 E C 0.512 177.089 176.600 -0.037 0.000 1.102 33 E CA -0.165 56.209 56.400 -0.043 0.000 0.927 33 E CB 0.617 30.283 29.700 -0.056 0.000 1.073 33 E HN 0.062 nan 8.360 nan 0.000 0.467 34 V N -0.534 119.373 119.914 -0.012 0.000 3.837 34 V HA -0.056 4.064 4.120 -0.000 0.000 0.182 34 V C 0.060 176.182 176.094 0.048 0.000 1.356 34 V CA -0.261 62.059 62.300 0.034 0.000 1.260 34 V CB 0.324 32.211 31.823 0.107 0.000 1.287 34 V HN 0.099 nan 8.190 nan 0.000 0.572 35 E N 1.931 122.168 120.200 0.061 0.000 2.463 35 E HA 0.332 4.682 4.350 -0.000 0.000 0.248 35 E C 0.999 177.622 176.600 0.039 0.000 1.106 35 E CA 0.995 57.433 56.400 0.064 0.000 0.946 35 E CB -0.125 29.618 29.700 0.071 0.000 0.971 35 E HN 0.770 nan 8.360 nan 0.000 0.478 36 G N 2.780 111.599 108.800 0.031 0.000 2.184 36 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.206 36 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.206 36 G C 0.510 175.369 174.900 -0.068 0.000 0.995 36 G CA 0.145 45.244 45.100 -0.001 0.000 0.651 36 G HN 0.637 nan 8.290 nan 0.000 0.511 37 S N -1.243 114.421 115.700 -0.059 0.000 2.625 37 S HA 0.695 5.165 4.470 -0.000 0.000 0.262 37 S C 0.374 174.863 174.600 -0.186 0.000 1.223 37 S CA 0.218 58.361 58.200 -0.094 0.000 0.993 37 S CB 1.923 65.095 63.200 -0.047 0.000 1.051 37 S HN 2.004 nan 8.310 nan 0.000 0.562 38 C N -0.002 119.196 119.300 -0.169 0.000 3.244 38 C HA 0.584 5.044 4.460 -0.000 0.000 0.442 38 C C -1.100 173.828 174.990 -0.103 0.000 0.949 38 C CA -0.104 58.782 59.018 -0.221 0.000 1.132 38 C CB 0.291 27.693 27.740 -0.564 0.000 1.561 38 C HN 1.121 nan 8.230 nan 0.000 0.639 39 T N 3.497 118.039 114.554 -0.019 0.000 2.916 39 T HA 0.483 4.833 4.350 -0.000 0.000 0.305 39 T C 1.006 175.709 174.700 0.004 0.000 1.119 39 T CA 0.114 62.228 62.100 0.023 0.000 1.008 39 T CB 1.753 70.694 68.868 0.122 0.000 1.129 39 T HN 1.215 nan 8.240 nan 0.000 0.480 40 G N 0.745 109.525 108.800 -0.033 0.000 2.535 40 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.218 40 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.218 40 G C 1.263 176.074 174.900 -0.148 0.000 1.122 40 G CA 0.702 45.751 45.100 -0.086 0.000 0.769 40 G HN 0.638 nan 8.290 nan 0.000 0.549 41 K N -0.820 119.499 120.400 -0.135 0.000 2.076 41 K HA 0.113 4.433 4.320 -0.000 0.000 0.204 41 K C 1.270 177.458 176.600 -0.687 0.000 1.051 41 K CA 0.792 56.843 56.287 -0.395 0.000 0.949 41 K CB -0.026 32.243 32.500 -0.385 0.000 0.726 41 K HN 0.371 nan 8.250 nan 0.000 0.443 42 F N -0.831 119.068 119.950 -0.086 0.000 2.784 42 F HA 0.312 4.839 4.527 -0.000 0.000 0.323 42 F C 1.085 176.833 175.800 -0.087 0.000 1.085 42 F CA 0.197 58.144 58.000 -0.088 0.000 1.196 42 F CB 0.996 39.964 39.000 -0.053 0.000 1.053 42 F HN 0.231 nan 8.300 nan 0.000 0.578 43 G N 0.220 109.062 108.800 0.070 0.000 2.488 43 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.237 43 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.237 43 G C -1.040 173.923 174.900 0.105 0.000 1.209 43 G CA -0.733 44.383 45.100 0.027 0.000 0.929 43 G HN -0.003 nan 8.290 nan 0.000 0.578 44 Y N 1.143 121.338 120.300 -0.176 0.000 2.436 44 Y HA 0.481 5.031 4.550 -0.000 0.000 0.343 44 Y C 1.213 177.117 175.900 0.007 0.000 1.008 44 Y CA -0.787 57.255 58.100 -0.096 0.000 1.241 44 Y CB 0.570 38.942 38.460 -0.147 0.000 1.153 44 Y HN 0.333 nan 8.280 nan 0.000 0.521 45 I N 5.999 126.627 120.570 0.096 0.000 2.416 45 I HA 0.031 4.201 4.170 -0.000 0.000 0.288 45 I C 0.683 176.875 176.117 0.125 0.000 1.051 45 I CA 0.332 61.687 61.300 0.091 0.000 1.375 45 I CB 1.017 39.043 38.000 0.044 0.000 1.407 45 I HN 0.767 nan 8.210 nan 0.000 0.516 46 L N 5.362 126.678 121.223 0.156 0.000 2.600 46 L HA 0.273 4.613 4.340 -0.000 0.000 0.213 46 L C 0.396 177.349 176.870 0.138 0.000 1.045 46 L CA 0.453 55.398 54.840 0.175 0.000 0.863 46 L CB 0.741 42.950 42.059 0.250 0.000 1.189 46 L HN 0.596 nan 8.230 nan 0.000 0.484 47 C N 0.676 120.050 119.300 0.124 0.000 2.989 47 C HA 0.502 4.962 4.460 -0.000 0.000 0.397 47 C C -0.552 174.490 174.990 0.087 0.000 1.022 47 C CA -0.835 58.247 59.018 0.106 0.000 1.232 47 C CB 0.910 28.713 27.740 0.105 0.000 1.638 47 C HN 0.012 nan 8.230 nan 0.000 0.534 48 V N 7.178 127.152 119.914 0.101 0.000 2.470 48 V HA 0.269 4.389 4.120 -0.000 0.000 0.276 48 V C 0.518 176.666 176.094 0.090 0.000 1.040 48 V CA 0.004 62.362 62.300 0.097 0.000 1.008 48 V CB 0.606 32.528 31.823 0.165 0.000 0.990 48 V HN 0.727 nan 8.190 nan 0.000 0.477 49 L N 3.540 124.797 121.223 0.058 0.000 2.399 49 L HA 0.480 4.820 4.340 -0.000 0.000 0.266 49 L C 0.834 177.747 176.870 0.070 0.000 1.114 49 L CA -0.428 54.449 54.840 0.061 0.000 0.804 49 L CB 0.246 42.329 42.059 0.040 0.000 1.146 49 L HN 0.688 nan 8.230 nan 0.000 0.451 50 D N 0.840 121.288 120.400 0.081 0.000 2.760 50 D HA -0.283 4.357 4.640 -0.000 0.000 0.244 50 D C 0.647 177.016 176.300 0.115 0.000 1.123 50 D CA 0.620 54.671 54.000 0.085 0.000 0.719 50 D CB -0.626 40.206 40.800 0.053 0.000 1.045 50 D HN 0.718 nan 8.370 nan 0.000 0.426 51 Y N 0.307 120.621 120.300 0.023 0.000 2.283 51 Y HA -0.267 4.283 4.550 -0.000 0.000 0.285 51 Y C 1.910 177.814 175.900 0.007 0.000 1.176 51 Y CA 2.397 60.508 58.100 0.017 0.000 1.229 51 Y CB 0.120 38.585 38.460 0.009 0.000 0.975 51 Y HN 0.272 nan 8.280 nan 0.000 0.537 52 D N 0.347 120.898 120.400 0.251 0.000 2.096 52 D HA -0.216 4.424 4.640 -0.000 0.000 0.200 52 D C 0.321 176.650 176.300 0.049 0.000 0.980 52 D CA 1.422 55.522 54.000 0.168 0.000 0.860 52 D CB -0.464 40.407 40.800 0.118 0.000 1.005 52 D HN 0.484 nan 8.370 nan 0.000 0.449 53 N N 0.797 119.516 118.700 0.032 0.000 3.115 53 N HA 0.080 4.820 4.740 -0.000 0.000 0.305 53 N C -0.385 175.115 175.510 -0.017 0.000 1.305 53 N CA -0.373 52.681 53.050 0.006 0.000 1.154 53 N CB 0.140 38.636 38.487 0.016 0.000 1.454 53 N HN 0.254 nan 8.380 nan 0.000 0.551 54 I N 0.229 120.761 120.570 -0.062 0.000 2.471 54 I HA 0.015 4.185 4.170 -0.000 0.000 0.286 54 I C 0.649 176.720 176.117 -0.077 0.000 1.079 54 I CA -0.228 61.023 61.300 -0.082 0.000 1.398 54 I CB 0.520 38.412 38.000 -0.179 0.000 1.403 54 I HN 0.106 nan 8.210 nan 0.000 0.530 55 D N 6.612 126.985 120.400 -0.045 0.000 2.308 55 D HA 0.256 4.896 4.640 -0.000 0.000 0.251 55 D C 0.609 176.869 176.300 -0.068 0.000 1.127 55 D CA 0.158 54.135 54.000 -0.040 0.000 0.876 55 D CB 1.424 42.221 40.800 -0.005 0.000 1.176 55 D HN 0.418 nan 8.370 nan 0.000 0.446 56 I N 1.465 121.988 120.570 -0.079 0.000 3.971 56 I HA -0.003 4.167 4.170 -0.000 0.000 0.303 56 I C 0.430 176.554 176.117 0.012 0.000 1.233 56 I CA -0.106 61.129 61.300 -0.109 0.000 1.346 56 I CB 0.064 37.901 38.000 -0.271 0.000 1.273 56 I HN 0.423 nan 8.210 nan 0.000 0.448 57 Q N 1.248 121.060 119.800 0.020 0.000 1.215 57 Q HA -0.144 4.196 4.340 -0.000 0.000 0.087 57 Q C -0.453 175.644 176.000 0.162 0.000 1.197 57 Q CA 0.332 56.179 55.803 0.073 0.000 0.193 57 Q CB -0.462 28.322 28.738 0.076 0.000 5.285 57 Q HN 0.367 nan 8.270 nan 0.000 0.294 58 R N 0.901 121.479 120.500 0.130 0.000 2.404 58 R HA 0.290 4.630 4.340 -0.000 0.000 0.315 58 R C 0.638 177.019 176.300 0.135 0.000 1.032 58 R CA 0.506 56.700 56.100 0.157 0.000 0.992 58 R CB 0.273 30.618 30.300 0.074 0.000 0.959 58 R HN 0.514 nan 8.270 nan 0.000 0.428 59 G N 2.253 111.138 108.800 0.142 0.000 2.537 59 G HA2 0.268 4.228 3.960 -0.000 0.000 0.273 59 G HA3 0.268 4.228 3.960 -0.000 0.000 0.273 59 G C -0.478 174.195 174.900 -0.380 0.000 1.189 59 G CA -0.796 44.014 45.100 -0.483 0.000 0.881 59 G HN 0.641 nan 8.290 nan 0.000 0.535 60 R N 0.157 120.459 120.500 -0.329 0.000 2.514 60 R HA 0.547 4.887 4.340 -0.000 0.000 0.301 60 R C -0.490 175.714 176.300 -0.160 0.000 0.962 60 R CA -0.908 55.086 56.100 -0.178 0.000 0.882 60 R CB 1.423 31.661 30.300 -0.104 0.000 1.143 60 R HN 0.332 nan 8.270 nan 0.000 0.452 61 I N 4.683 125.210 120.570 -0.073 0.000 2.598 61 I HA -0.028 4.142 4.170 -0.000 0.000 0.284 61 I C 0.835 176.919 176.117 -0.056 0.000 1.140 61 I CA -0.011 61.272 61.300 -0.028 0.000 1.420 61 I CB 0.389 38.394 38.000 0.009 0.000 1.387 61 I HN 0.526 nan 8.210 nan 0.000 0.553 62 L N 8.414 129.598 121.223 -0.066 0.000 2.416 62 L HA 0.145 4.485 4.340 -0.000 0.000 0.212 62 L C -1.182 175.651 176.870 -0.062 0.000 1.200 62 L CA -0.866 53.934 54.840 -0.067 0.000 0.841 62 L CB -0.235 41.780 42.059 -0.073 0.000 1.299 62 L HN 0.513 nan 8.230 nan 0.000 0.538 63 P HA 0.049 nan 4.420 nan 0.000 0.310 63 P C 0.997 178.260 177.300 -0.062 0.000 1.399 63 P CA 0.259 63.328 63.100 -0.052 0.000 0.849 63 P CB -0.170 31.504 31.700 -0.044 0.000 2.098 64 T N 0.750 115.270 114.554 -0.056 0.000 2.481 64 T HA -0.231 4.119 4.350 -0.000 0.000 0.229 64 T C 0.837 175.490 174.700 -0.078 0.000 1.382 64 T CA 2.402 64.467 62.100 -0.059 0.000 1.082 64 T CB -1.713 67.123 68.868 -0.053 0.000 0.821 64 T HN 0.655 nan 8.240 nan 0.000 0.457 65 D N 0.483 120.825 120.400 -0.097 0.000 2.229 65 D HA 0.370 5.010 4.640 -0.000 0.000 0.249 65 D C 1.368 177.570 176.300 -0.164 0.000 1.027 65 D CA 0.012 53.930 54.000 -0.136 0.000 0.923 65 D CB 1.393 42.099 40.800 -0.158 0.000 1.174 65 D HN 0.306 nan 8.370 nan 0.000 0.443 66 G N 0.684 109.354 108.800 -0.218 0.000 2.509 66 G HA2 -0.138 3.822 3.960 -0.000 0.000 0.218 66 G HA3 -0.138 3.822 3.960 -0.000 0.000 0.218 66 G C 0.592 175.332 174.900 -0.267 0.000 1.124 66 G CA 0.098 45.045 45.100 -0.254 0.000 0.776 66 G HN 0.520 nan 8.290 nan 0.000 0.547 67 S N 0.096 115.637 115.700 -0.265 0.000 2.553 67 S HA 0.346 4.816 4.470 -0.000 0.000 0.293 67 S C 0.381 174.987 174.600 0.009 0.000 1.296 67 S CA 0.361 58.483 58.200 -0.130 0.000 1.046 67 S CB 0.876 63.986 63.200 -0.150 0.000 0.810 67 S HN 0.692 nan 8.310 nan 0.000 0.505 68 A N 2.086 125.003 122.820 0.161 0.000 2.343 68 A HA 0.569 4.889 4.320 -0.000 0.000 0.316 68 A C -0.278 177.140 177.584 -0.277 0.000 1.104 68 A CA -0.703 51.294 52.037 -0.067 0.000 0.768 68 A CB 0.853 19.795 19.000 -0.097 0.000 1.213 68 A HN 0.796 nan 8.150 nan 0.000 0.456 69 E N 1.894 121.912 120.200 -0.303 0.000 2.174 69 E HA 0.536 4.886 4.350 -0.000 0.000 0.282 69 E C -1.576 174.811 176.600 -0.355 0.000 0.992 69 E CA -0.185 56.081 56.400 -0.224 0.000 0.803 69 E CB 0.586 30.220 29.700 -0.111 0.000 1.090 69 E HN 0.504 nan 8.360 nan 0.000 0.396 70 F N 3.060 122.993 119.950 -0.029 0.000 2.469 70 F HA 0.294 4.821 4.527 -0.000 0.000 0.332 70 F C 0.654 176.420 175.800 -0.057 0.000 1.103 70 F CA -0.968 57.003 58.000 -0.048 0.000 0.979 70 F CB 1.404 40.365 39.000 -0.065 0.000 1.137 70 F HN 0.355 nan 8.300 nan 0.000 0.463 71 N N 2.853 121.645 118.700 0.154 0.000 2.546 71 N HA 0.242 4.982 4.740 -0.000 0.000 0.238 71 N C -1.374 174.154 175.510 0.030 0.000 0.984 71 N CA -0.101 52.983 53.050 0.057 0.000 0.935 71 N CB 1.223 39.730 38.487 0.034 0.000 1.122 71 N HN 0.312 nan 8.380 nan 0.000 0.510 72 V N 3.537 123.429 119.914 -0.037 0.000 2.432 72 V HA 0.136 4.256 4.120 -0.000 0.000 0.271 72 V C 0.508 176.556 176.094 -0.076 0.000 1.046 72 V CA -0.503 61.737 62.300 -0.101 0.000 0.945 72 V CB 0.869 32.557 31.823 -0.225 0.000 0.992 72 V HN 0.487 nan 8.190 nan 0.000 0.471 73 K N 6.846 127.243 120.400 -0.004 0.000 2.292 73 K HA 0.442 4.762 4.320 -0.000 0.000 0.270 73 K C -0.583 176.116 176.600 0.164 0.000 1.062 73 K CA -0.412 55.926 56.287 0.086 0.000 0.916 73 K CB 0.342 32.877 32.500 0.058 0.000 1.166 73 K HN 0.690 nan 8.250 nan 0.000 0.458 74 Y N 0.771 121.041 120.300 -0.050 0.000 2.876 74 Y HA 0.694 5.244 4.550 -0.000 0.000 0.318 74 Y C -0.695 175.188 175.900 -0.028 0.000 1.275 74 Y CA -1.764 56.306 58.100 -0.049 0.000 1.144 74 Y CB 1.258 39.677 38.460 -0.069 0.000 1.376 74 Y HN 0.384 nan 8.280 nan 0.000 0.589 75 R N 1.251 121.637 120.500 -0.189 0.000 2.629 75 R HA 0.765 5.105 4.340 -0.000 0.000 0.266 75 R C -2.234 173.903 176.300 -0.273 0.000 1.051 75 R CA -0.365 55.569 56.100 -0.277 0.000 0.895 75 R CB 2.255 32.505 30.300 -0.082 0.000 1.246 75 R HN 1.196 nan 8.270 nan 0.000 0.459 76 A N 2.079 124.757 122.820 -0.236 0.000 2.564 76 A HA 0.525 4.845 4.320 -0.000 0.000 0.291 76 A C -1.605 175.980 177.584 0.002 0.000 1.102 76 A CA -0.615 51.357 52.037 -0.108 0.000 0.660 76 A CB 1.583 20.491 19.000 -0.153 0.000 1.283 76 A HN 0.334 nan 8.150 nan 0.000 0.430 77 V N 1.079 121.039 119.914 0.076 0.000 2.498 77 V HA 0.555 4.675 4.120 -0.000 0.000 0.279 77 V C 0.193 176.413 176.094 0.209 0.000 1.048 77 V CA 0.124 62.527 62.300 0.170 0.000 0.967 77 V CB 0.754 32.696 31.823 0.198 0.000 0.988 77 V HN 1.328 nan 8.190 nan 0.000 0.473 78 V N 2.499 122.579 119.914 0.275 0.000 3.160 78 V HA 0.816 4.936 4.120 -0.000 0.000 0.310 78 V C -1.160 175.131 176.094 0.327 0.000 1.181 78 V CA -0.992 61.472 62.300 0.274 0.000 1.047 78 V CB 2.250 34.208 31.823 0.225 0.000 1.068 78 V HN 0.749 nan 8.190 nan 0.000 0.441 79 F N 1.210 121.165 119.950 0.009 0.000 2.653 79 F HA 0.755 5.282 4.527 -0.000 0.000 0.327 79 F C -0.956 174.808 175.800 -0.061 0.000 1.195 79 F CA -1.174 56.689 58.000 -0.229 0.000 0.993 79 F CB 1.680 40.058 39.000 -1.037 0.000 1.259 79 F HN 0.788 nan 8.300 nan 0.000 0.478 80 K N 9.060 129.487 120.400 0.045 0.000 2.507 80 K HA 0.513 4.833 4.320 -0.000 0.000 0.253 80 K C -2.860 173.644 176.600 -0.160 0.000 0.969 80 K CA -2.166 53.953 56.287 -0.279 0.000 0.908 80 K CB 1.690 34.043 32.500 -0.245 0.000 1.127 80 K HN 0.389 nan 8.250 nan 0.000 0.437 81 P HA 0.063 nan 4.420 nan 0.000 0.272 81 P C -0.887 176.320 177.300 -0.156 0.000 1.248 81 P CA 0.001 63.131 63.100 0.050 0.000 0.799 81 P CB 0.483 32.168 31.700 -0.025 0.000 0.997 82 F N -1.788 118.214 119.950 0.087 0.000 2.613 82 F HA 0.326 4.853 4.527 -0.000 0.000 0.310 82 F C 0.557 176.387 175.800 0.050 0.000 1.085 82 F CA -0.983 57.054 58.000 0.062 0.000 0.945 82 F CB 1.763 40.813 39.000 0.084 0.000 1.298 82 F HN 0.037 nan 8.300 nan 0.000 0.455 83 K N 1.310 121.843 120.400 0.222 0.000 2.419 83 K HA 0.385 4.705 4.320 -0.000 0.000 0.282 83 K C 0.846 177.532 176.600 0.143 0.000 1.056 83 K CA 1.006 57.375 56.287 0.136 0.000 1.035 83 K CB 0.008 32.568 32.500 0.099 0.000 0.921 83 K HN 0.936 nan 8.250 nan 0.000 0.472 84 G N 2.338 111.205 108.800 0.110 0.000 2.308 84 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.221 84 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.221 84 G C 0.093 175.049 174.900 0.093 0.000 1.032 84 G CA -0.130 45.023 45.100 0.088 0.000 0.623 84 G HN 0.661 nan 8.290 nan 0.000 0.506 85 E N 1.274 121.556 120.200 0.138 0.000 2.585 85 E HA 0.308 4.658 4.350 -0.000 0.000 0.252 85 E C 0.155 176.817 176.600 0.102 0.000 0.981 85 E CA -0.005 56.473 56.400 0.129 0.000 0.943 85 E CB 0.442 30.275 29.700 0.222 0.000 0.923 85 E HN 0.235 nan 8.360 nan 0.000 0.486 86 V N 5.686 125.641 119.914 0.068 0.000 2.465 86 V HA 0.308 4.428 4.120 -0.000 0.000 0.279 86 V C 0.129 176.253 176.094 0.050 0.000 1.045 86 V CA -0.346 61.988 62.300 0.057 0.000 0.938 86 V CB 1.107 32.954 31.823 0.041 0.000 0.986 86 V HN 0.541 nan 8.190 nan 0.000 0.467 87 V N 1.375 121.320 119.914 0.051 0.000 3.012 87 V HA 0.786 4.906 4.120 -0.000 0.000 0.307 87 V C -1.666 174.447 176.094 0.032 0.000 1.166 87 V CA -1.054 61.267 62.300 0.034 0.000 0.974 87 V CB 2.455 34.299 31.823 0.035 0.000 1.040 87 V HN 0.813 nan 8.190 nan 0.000 0.428 88 D N 1.650 122.058 120.400 0.014 0.000 2.375 88 D HA 0.829 5.469 4.640 -0.000 0.000 0.247 88 D C 0.186 176.486 176.300 0.001 0.000 1.061 88 D CA -0.115 53.892 54.000 0.012 0.000 0.834 88 D CB 1.793 42.596 40.800 0.005 0.000 1.247 88 D HN 1.076 nan 8.370 nan 0.000 0.489 89 G N 0.007 108.812 108.800 0.008 0.000 3.086 89 G HA2 0.590 4.550 3.960 -0.000 0.000 0.282 89 G HA3 0.590 4.550 3.960 -0.000 0.000 0.282 89 G C -0.939 173.960 174.900 -0.001 0.000 1.343 89 G CA -0.839 44.264 45.100 0.005 0.000 0.895 89 G HN 0.389 nan 8.290 nan 0.000 0.557 90 T N 0.583 115.140 114.554 0.005 0.000 2.845 90 T HA 0.476 4.826 4.350 -0.000 0.000 0.288 90 T C 0.438 175.141 174.700 0.005 0.000 0.980 90 T CA -0.247 61.850 62.100 -0.004 0.000 1.071 90 T CB 1.665 70.535 68.868 0.003 0.000 0.941 90 T HN 0.355 nan 8.240 nan 0.000 0.487 91 V N 3.875 123.773 119.914 -0.028 0.000 2.843 91 V HA 0.134 4.254 4.120 -0.000 0.000 0.305 91 V C 0.911 177.023 176.094 0.030 0.000 1.065 91 V CA 0.128 62.415 62.300 -0.022 0.000 1.116 91 V CB 0.949 32.698 31.823 -0.123 0.000 0.968 91 V HN 0.800 nan 8.190 nan 0.000 0.487 92 V N 2.215 122.176 119.914 0.079 0.000 4.566 92 V HA 0.232 4.352 4.120 -0.000 0.000 0.178 92 V C 0.762 176.916 176.094 0.100 0.000 1.015 92 V CA 0.576 62.926 62.300 0.083 0.000 1.443 92 V CB 0.514 32.393 31.823 0.094 0.000 2.066 92 V HN 0.892 nan 8.190 nan 0.000 0.437 93 S N 0.042 115.814 115.700 0.120 0.000 2.669 93 S HA 0.535 5.005 4.470 -0.000 0.000 0.270 93 S C -0.478 174.240 174.600 0.196 0.000 1.225 93 S CA -0.276 58.001 58.200 0.127 0.000 0.991 93 S CB 1.464 64.716 63.200 0.086 0.000 0.987 93 S HN 0.967 nan 8.310 nan 0.000 0.552 94 C N 2.257 121.686 119.300 0.214 0.000 2.924 94 C HA 0.718 5.178 4.460 -0.000 0.000 0.400 94 C C -0.211 174.969 174.990 0.317 0.000 1.032 94 C CA 0.171 59.377 59.018 0.313 0.000 1.236 94 C CB 0.097 28.058 27.740 0.369 0.000 1.660 94 C HN 1.261 nan 8.230 nan 0.000 0.510 95 S N 4.319 120.171 115.700 0.253 0.000 2.806 95 S HA 0.466 4.936 4.470 -0.000 0.000 0.315 95 S C 0.982 175.449 174.600 -0.223 0.000 1.127 95 S CA -0.015 58.266 58.200 0.135 0.000 0.918 95 S CB 1.245 64.495 63.200 0.082 0.000 1.240 95 S HN 0.994 nan 8.310 nan 0.000 0.552 96 Q N -0.084 119.406 119.800 -0.516 0.000 2.308 96 Q HA -0.203 4.137 4.340 -0.000 0.000 0.209 96 Q C 0.949 176.425 176.000 -0.873 0.000 0.985 96 Q CA 1.743 56.814 55.803 -1.219 0.000 0.881 96 Q CB -0.691 27.677 28.738 -0.616 0.000 0.917 96 Q HN 0.800 nan 8.270 nan 0.000 0.443 97 H N -0.045 118.906 119.070 -0.197 0.000 2.592 97 H HA 0.399 4.955 4.556 -0.000 0.000 0.265 97 H C 0.948 176.281 175.328 0.007 0.000 0.955 97 H CA 0.998 57.020 56.048 -0.044 0.000 1.175 97 H CB 1.255 31.063 29.762 0.077 0.000 1.433 97 H HN 0.448 nan 8.280 nan 0.000 0.537 98 G N 0.607 109.481 108.800 0.124 0.000 2.359 98 G HA2 0.202 4.162 3.960 -0.000 0.000 0.293 98 G HA3 0.202 4.162 3.960 -0.000 0.000 0.293 98 G C -1.769 173.185 174.900 0.090 0.000 1.300 98 G CA -0.728 44.285 45.100 -0.145 0.000 0.888 98 G HN 0.115 nan 8.290 nan 0.000 0.541 99 F N -0.580 119.376 119.950 0.009 0.000 2.495 99 F HA 0.862 5.389 4.527 -0.000 0.000 0.327 99 F C -0.226 175.753 175.800 0.298 0.000 1.103 99 F CA -1.840 56.220 58.000 0.100 0.000 0.949 99 F CB 2.177 41.113 39.000 -0.108 0.000 1.142 99 F HN 0.573 nan 8.300 nan 0.000 0.457 100 E N 3.025 123.549 120.200 0.539 0.000 2.081 100 E HA 0.500 4.850 4.350 -0.000 0.000 0.281 100 E C -1.370 175.434 176.600 0.340 0.000 0.986 100 E CA -0.625 56.055 56.400 0.467 0.000 0.796 100 E CB 1.246 31.076 29.700 0.218 0.000 1.085 100 E HN 0.680 nan 8.360 nan 0.000 0.398 101 V N 4.633 124.749 119.914 0.336 0.000 2.509 101 V HA 0.165 4.285 4.120 -0.000 0.000 0.284 101 V C 0.020 176.205 176.094 0.152 0.000 1.047 101 V CA -0.472 61.952 62.300 0.206 0.000 0.952 101 V CB 1.488 33.424 31.823 0.189 0.000 0.988 101 V HN 0.722 nan 8.190 nan 0.000 0.469 102 Q N 3.186 123.047 119.800 0.101 0.000 2.290 102 Q HA 0.588 4.928 4.340 -0.000 0.000 0.259 102 Q C -1.514 174.520 176.000 0.057 0.000 0.941 102 Q CA -0.431 55.420 55.803 0.080 0.000 0.912 102 Q CB 1.785 30.565 28.738 0.071 0.000 1.244 102 Q HN 0.606 nan 8.270 nan 0.000 0.441 103 V N 5.040 124.987 119.914 0.055 0.000 2.305 103 V HA 0.633 4.753 4.120 -0.000 0.000 0.275 103 V C 0.603 176.698 176.094 0.001 0.000 1.020 103 V CA 0.250 62.563 62.300 0.022 0.000 0.811 103 V CB 0.228 32.068 31.823 0.029 0.000 1.031 103 V HN 1.093 nan 8.190 nan 0.000 0.439 104 G N 7.203 116.001 108.800 -0.003 0.000 2.553 104 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.242 104 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.242 104 G C -1.223 173.736 174.900 0.098 0.000 1.277 104 G CA 0.074 45.189 45.100 0.024 0.000 0.910 104 G HN 0.542 nan 8.290 nan 0.000 0.576 105 P HA 0.022 nan 4.420 nan 0.000 0.234 105 P C 0.915 178.251 177.300 0.059 0.000 1.167 105 P CA 1.395 64.606 63.100 0.186 0.000 0.763 105 P CB 0.097 32.008 31.700 0.351 0.000 0.835 106 M N -0.027 119.541 119.600 -0.054 0.000 2.654 106 M HA 0.385 4.865 4.480 -0.000 0.000 0.310 106 M C -0.839 175.431 176.300 -0.050 0.000 1.211 106 M CA -0.598 54.600 55.300 -0.171 0.000 0.947 106 M CB 2.026 34.472 32.600 -0.256 0.000 1.647 106 M HN -0.380 nan 8.290 nan 0.000 0.481 107 K N 2.465 122.790 120.400 -0.125 0.000 2.502 107 K HA 0.522 4.842 4.320 -0.000 0.000 0.254 107 K C -1.704 174.958 176.600 0.103 0.000 0.947 107 K CA -0.654 55.638 56.287 0.008 0.000 0.834 107 K CB 2.223 34.763 32.500 0.066 0.000 1.112 107 K HN 0.507 nan 8.250 nan 0.000 0.427 108 V N 3.923 123.933 119.914 0.160 0.000 2.483 108 V HA 0.420 4.540 4.120 -0.000 0.000 0.295 108 V C -0.587 175.679 176.094 0.287 0.000 1.035 108 V CA -0.881 61.538 62.300 0.198 0.000 0.896 108 V CB 1.016 32.923 31.823 0.140 0.000 0.986 108 V HN 0.557 nan 8.190 nan 0.000 0.447 109 F N 4.993 124.995 119.950 0.086 0.000 2.469 109 F HA 0.773 5.300 4.527 -0.000 0.000 0.332 109 F C -0.429 175.334 175.800 -0.062 0.000 1.103 109 F CA -1.084 56.932 58.000 0.026 0.000 0.979 109 F CB 1.812 40.821 39.000 0.015 0.000 1.137 109 F HN 0.250 nan 8.300 nan 0.000 0.463 110 V N 4.573 123.966 119.914 -0.868 0.000 2.448 110 V HA 0.390 4.510 4.120 -0.000 0.000 0.295 110 V C -0.089 175.131 176.094 -1.456 0.000 1.025 110 V CA -0.754 60.947 62.300 -0.999 0.000 0.859 110 V CB 1.416 32.725 31.823 -0.856 0.000 0.988 110 V HN 0.858 nan 8.190 nan 0.000 0.431 111 T N 3.912 117.862 114.554 -1.007 0.000 2.910 111 T HA 0.203 4.553 4.350 -0.000 0.000 0.293 111 T C 1.311 175.712 174.700 -0.499 0.000 1.015 111 T CA -0.518 61.164 62.100 -0.696 0.000 1.094 111 T CB 1.315 69.976 68.868 -0.345 0.000 0.968 111 T HN 0.651 nan 8.240 nan 0.000 0.521 112 K N 0.873 121.040 120.400 -0.389 0.000 2.052 112 K HA -0.163 4.157 4.320 -0.000 0.000 0.215 112 K C 0.686 177.013 176.600 -0.455 0.000 1.053 112 K CA 1.396 57.449 56.287 -0.390 0.000 0.934 112 K CB -0.152 32.010 32.500 -0.564 0.000 0.717 112 K HN 0.602 nan 8.250 nan 0.000 0.450 113 H N -0.014 119.014 119.070 -0.070 0.000 2.799 113 H HA 0.160 4.716 4.556 -0.000 0.000 0.225 113 H C 0.163 175.436 175.328 -0.091 0.000 1.904 113 H CA 0.309 56.325 56.048 -0.054 0.000 1.344 113 H CB 0.246 29.990 29.762 -0.030 0.000 1.744 113 H HN 0.056 nan 8.280 nan 0.000 0.542 114 L N 1.075 122.252 121.223 -0.078 0.000 4.729 114 L HA 0.096 4.436 4.340 -0.000 0.000 0.475 114 L C -0.312 176.500 176.870 -0.097 0.000 0.998 114 L CA 0.180 54.962 54.840 -0.096 0.000 1.787 114 L CB 0.264 42.215 42.059 -0.180 0.000 1.626 114 L HN 0.317 nan 8.230 nan 0.000 0.597 115 M N -1.939 117.614 119.600 -0.077 0.000 2.745 115 M HA 0.800 5.280 4.480 -0.000 0.000 0.290 115 M C -2.614 173.696 176.300 0.016 0.000 1.262 115 M CA -1.790 53.494 55.300 -0.027 0.000 0.795 115 M CB 1.185 33.766 32.600 -0.033 0.000 1.758 115 M HN -0.277 nan 8.290 nan 0.000 0.461 116 P HA 0.121 nan 4.420 nan 0.000 0.271 116 P C -0.782 176.553 177.300 0.058 0.000 1.233 116 P CA 0.160 63.287 63.100 0.046 0.000 0.789 116 P CB 0.722 32.449 31.700 0.046 0.000 0.951 117 Q N 0.909 120.741 119.800 0.054 0.000 1.994 117 Q HA -0.139 4.201 4.340 -0.000 0.000 0.198 117 Q C 1.795 177.831 176.000 0.060 0.000 0.976 117 Q CA 2.003 57.842 55.803 0.060 0.000 0.828 117 Q CB -1.008 27.762 28.738 0.052 0.000 0.894 117 Q HN 0.579 nan 8.270 nan 0.000 0.432 118 D N 0.516 120.946 120.400 0.049 0.000 2.292 118 D HA -0.200 4.440 4.640 -0.000 0.000 0.205 118 D C 0.191 176.528 176.300 0.062 0.000 0.994 118 D CA 0.512 54.539 54.000 0.045 0.000 0.897 118 D CB -0.241 40.579 40.800 0.034 0.000 0.907 118 D HN 0.156 nan 8.370 nan 0.000 0.467 119 L N 2.698 123.974 121.223 0.089 0.000 2.454 119 L HA 0.119 4.459 4.340 -0.000 0.000 0.284 119 L C 1.163 178.125 176.870 0.153 0.000 1.139 119 L CA -0.132 54.792 54.840 0.141 0.000 0.911 119 L CB 0.224 42.396 42.059 0.188 0.000 1.262 119 L HN 0.063 nan 8.230 nan 0.000 0.453 120 T N 1.575 116.185 114.554 0.092 0.000 4.842 120 T HA 0.155 4.505 4.350 -0.000 0.000 0.411 120 T C -0.058 174.602 174.700 -0.066 0.000 1.089 120 T CA 0.143 62.259 62.100 0.026 0.000 0.931 120 T CB 0.071 68.928 68.868 -0.019 0.000 1.582 120 T HN 0.430 nan 8.240 nan 0.000 0.470 121 F N 1.249 120.969 119.950 -0.382 0.000 3.306 121 F HA 0.403 4.930 4.527 -0.000 0.000 0.370 121 F C -1.306 174.272 175.800 -0.371 0.000 1.251 121 F CA -1.343 56.202 58.000 -0.759 0.000 1.276 121 F CB 0.099 38.548 39.000 -0.918 0.000 1.682 121 F HN 0.592 nan 8.300 nan 0.000 0.697 122 N N 3.926 122.180 118.700 -0.743 0.000 2.452 122 N HA 0.532 5.272 4.740 -0.000 0.000 0.266 122 N C 0.756 175.696 175.510 -0.949 0.000 1.175 122 N CA 0.895 53.559 53.050 -0.643 0.000 0.945 122 N CB 1.772 40.081 38.487 -0.298 0.000 1.063 122 N HN 0.718 nan 8.380 nan 0.000 0.472 123 A N 3.089 125.453 122.820 -0.759 0.000 1.850 123 A HA 0.149 4.469 4.320 -0.000 0.000 0.212 123 A C 1.469 178.893 177.584 -0.266 0.000 1.208 123 A CA 1.047 52.755 52.037 -0.548 0.000 0.609 123 A CB -0.869 17.941 19.000 -0.316 0.000 0.860 123 A HN 0.634 nan 8.150 nan 0.000 0.448 124 G N 1.153 109.834 108.800 -0.197 0.000 3.392 124 G HA2 0.364 4.324 3.960 -0.000 0.000 0.247 124 G HA3 0.364 4.324 3.960 -0.000 0.000 0.247 124 G C 0.210 175.050 174.900 -0.101 0.000 1.161 124 G CA 0.565 45.596 45.100 -0.114 0.000 1.739 124 G HN 0.646 nan 8.290 nan 0.000 0.619 125 S N -0.484 115.150 115.700 -0.110 0.000 2.449 125 S HA 0.465 4.935 4.470 -0.000 0.000 0.310 125 S C -0.478 174.108 174.600 -0.023 0.000 1.096 125 S CA -1.051 57.107 58.200 -0.069 0.000 1.095 125 S CB 1.789 64.939 63.200 -0.084 0.000 1.007 125 S HN 0.291 nan 8.310 nan 0.000 0.474 126 N N 3.642 122.336 118.700 -0.010 0.000 2.573 126 N HA 0.360 5.100 4.740 -0.000 0.000 0.262 126 N C -2.427 173.090 175.510 0.012 0.000 1.029 126 N CA -1.104 51.950 53.050 0.006 0.000 0.882 126 N CB 1.323 39.812 38.487 0.002 0.000 1.204 126 N HN 0.617 nan 8.380 nan 0.000 0.519 127 P HA 0.321 nan 4.420 nan 0.000 0.274 127 P C -2.853 174.480 177.300 0.054 0.000 1.237 127 P CA -1.159 61.966 63.100 0.042 0.000 0.793 127 P CB 0.171 31.900 31.700 0.048 0.000 0.977 128 P HA 0.009 nan 4.420 nan 0.000 0.265 128 P C -0.034 177.374 177.300 0.180 0.000 1.187 128 P CA 0.644 63.820 63.100 0.126 0.000 0.766 128 P CB 0.302 32.130 31.700 0.214 0.000 0.820 129 S N 1.576 117.374 115.700 0.164 0.000 2.794 129 S HA 0.690 5.160 4.470 -0.000 0.000 0.299 129 S C -1.743 173.076 174.600 0.365 0.000 1.179 129 S CA -0.601 57.750 58.200 0.251 0.000 0.838 129 S CB 1.064 64.327 63.200 0.105 0.000 1.206 129 S HN 0.239 nan 8.310 nan 0.000 0.523 130 Y N 0.691 121.089 120.300 0.163 0.000 2.361 130 Y HA 0.511 5.061 4.550 -0.000 0.000 0.328 130 Y C 0.121 176.082 175.900 0.101 0.000 1.044 130 Y CA -0.459 57.764 58.100 0.204 0.000 1.085 130 Y CB 2.049 40.692 38.460 0.305 0.000 1.194 130 Y HN 0.735 nan 8.280 nan 0.000 0.438 131 Q N 1.030 120.907 119.800 0.129 0.000 2.427 131 Q HA 0.863 5.202 4.340 -0.000 0.000 0.232 131 Q C -0.696 175.356 176.000 0.087 0.000 1.018 131 Q CA -1.023 54.829 55.803 0.082 0.000 0.965 131 Q CB 2.479 31.227 28.738 0.017 0.000 1.232 131 Q HN 0.607 nan 8.270 nan 0.000 0.510 132 S N -1.891 113.842 115.700 0.055 0.000 2.671 132 S HA 0.157 4.627 4.470 -0.000 0.000 0.270 132 S C 0.216 174.832 174.600 0.027 0.000 1.166 132 S CA -0.136 58.093 58.200 0.048 0.000 0.868 132 S CB 0.584 63.822 63.200 0.063 0.000 1.190 132 S HN 0.588 nan 8.310 nan 0.000 0.494 133 S N 1.487 117.200 115.700 0.022 0.000 2.404 133 S HA -0.192 4.278 4.470 -0.000 0.000 0.230 133 S C 1.027 175.633 174.600 0.010 0.000 1.046 133 S CA 2.209 60.417 58.200 0.013 0.000 1.135 133 S CB -0.577 62.629 63.200 0.010 0.000 1.056 133 S HN 0.770 nan 8.310 nan 0.000 0.426 134 E N 0.326 120.532 120.200 0.011 0.000 2.869 134 E HA 0.304 4.654 4.350 -0.000 0.000 0.207 134 E C -1.248 175.358 176.600 0.010 0.000 0.986 134 E CA -0.356 56.049 56.400 0.007 0.000 1.131 134 E CB 0.315 30.016 29.700 0.002 0.000 1.098 134 E HN 0.209 nan 8.360 nan 0.000 0.459 135 D N 0.990 121.402 120.400 0.020 0.000 2.646 135 D HA 0.328 4.968 4.640 -0.000 0.000 0.245 135 D C -0.936 175.385 176.300 0.035 0.000 1.099 135 D CA -0.691 53.324 54.000 0.025 0.000 0.849 135 D CB 2.847 43.667 40.800 0.034 0.000 1.448 135 D HN -0.060 nan 8.370 nan 0.000 0.489 136 V N 3.112 123.041 119.914 0.026 0.000 2.447 136 V HA 0.422 4.542 4.120 -0.000 0.000 0.292 136 V C -0.054 176.052 176.094 0.020 0.000 1.021 136 V CA -0.651 61.669 62.300 0.033 0.000 0.850 136 V CB 1.441 33.274 31.823 0.017 0.000 1.005 136 V HN 0.389 nan 8.190 nan 0.000 0.426 137 I N 4.111 124.710 120.570 0.048 0.000 2.441 137 I HA 0.855 5.025 4.170 -0.000 0.000 0.295 137 I C 0.330 176.461 176.117 0.024 0.000 0.994 137 I CA -0.005 61.280 61.300 -0.026 0.000 1.144 137 I CB 2.212 40.139 38.000 -0.123 0.000 1.314 137 I HN 0.627 nan 8.210 nan 0.000 0.445 138 T N 3.116 117.652 114.554 -0.031 0.000 2.646 138 T HA 0.381 4.731 4.350 -0.000 0.000 0.297 138 T C 1.187 175.884 174.700 -0.004 0.000 1.363 138 T CA -0.706 61.410 62.100 0.027 0.000 1.056 138 T CB 0.480 69.376 68.868 0.048 0.000 1.779 138 T HN 0.388 nan 8.240 nan 0.000 0.459 139 I N 1.162 121.750 120.570 0.030 0.000 2.720 139 I HA -0.368 3.802 4.170 -0.000 0.000 0.208 139 I C 2.495 178.612 176.117 -0.000 0.000 0.908 139 I CA 1.683 62.999 61.300 0.026 0.000 1.222 139 I CB -0.518 37.499 38.000 0.029 0.000 0.933 139 I HN 0.509 nan 8.210 nan 0.000 0.360 140 K N 1.151 121.548 120.400 -0.005 0.000 1.984 140 K HA -0.028 4.292 4.320 -0.000 0.000 0.209 140 K C 0.976 177.554 176.600 -0.036 0.000 1.046 140 K CA 1.136 57.415 56.287 -0.014 0.000 0.934 140 K CB -1.108 31.387 32.500 -0.008 0.000 0.717 140 K HN 0.629 nan 8.250 nan 0.000 0.438 141 S N 3.082 118.755 115.700 -0.045 0.000 4.448 141 S HA -0.186 4.284 4.470 -0.000 0.000 0.534 141 S C 0.121 174.670 174.600 -0.085 0.000 1.024 141 S CA 0.183 58.344 58.200 -0.066 0.000 0.994 141 S CB -0.614 62.534 63.200 -0.087 0.000 0.900 141 S HN 0.133 nan 8.310 nan 0.000 0.467 142 R N 2.583 123.046 120.500 -0.061 0.000 2.590 142 R HA 0.512 4.852 4.340 -0.000 0.000 0.274 142 R C 0.385 176.641 176.300 -0.073 0.000 1.061 142 R CA -0.022 56.045 56.100 -0.056 0.000 1.081 142 R CB 0.289 30.568 30.300 -0.035 0.000 0.984 142 R HN 0.659 nan 8.270 nan 0.000 0.448 143 I N 0.950 121.479 120.570 -0.068 0.000 3.239 143 I HA 0.454 4.624 4.170 -0.000 0.000 0.314 143 I C -0.221 175.887 176.117 -0.014 0.000 1.126 143 I CA -1.215 60.047 61.300 -0.064 0.000 0.973 143 I CB 2.481 40.408 38.000 -0.122 0.000 1.252 143 I HN 0.446 nan 8.210 nan 0.000 0.463 144 R N 2.474 122.980 120.500 0.010 0.000 2.500 144 R HA 0.680 5.020 4.340 -0.000 0.000 0.299 144 R C -2.149 174.183 176.300 0.053 0.000 1.038 144 R CA -0.327 55.792 56.100 0.031 0.000 0.903 144 R CB 1.662 31.981 30.300 0.031 0.000 1.177 144 R HN 0.447 nan 8.270 nan 0.000 0.455 145 V N 3.073 123.025 119.914 0.062 0.000 3.019 145 V HA 0.466 4.586 4.120 -0.000 0.000 0.317 145 V C -0.424 175.709 176.094 0.065 0.000 1.094 145 V CA -1.014 61.329 62.300 0.073 0.000 1.000 145 V CB 2.062 33.940 31.823 0.091 0.000 1.060 145 V HN 0.643 nan 8.190 nan 0.000 0.443 146 K N 2.363 122.799 120.400 0.060 0.000 2.316 146 K HA 0.514 4.834 4.320 -0.000 0.000 0.267 146 K C -0.686 175.949 176.600 0.058 0.000 1.025 146 K CA -0.550 55.772 56.287 0.058 0.000 0.896 146 K CB 0.641 33.172 32.500 0.051 0.000 1.124 146 K HN 0.639 nan 8.250 nan 0.000 0.451 147 I N 5.397 126.012 120.570 0.075 0.000 2.691 147 I HA -0.091 4.079 4.170 -0.000 0.000 0.288 147 I C 1.316 177.473 176.117 0.066 0.000 1.143 147 I CA -0.035 61.312 61.300 0.078 0.000 1.364 147 I CB 0.331 38.394 38.000 0.106 0.000 1.435 147 I HN 0.662 nan 8.210 nan 0.000 0.551 148 E N 4.661 124.888 120.200 0.045 0.000 2.072 148 E HA 0.039 4.389 4.350 -0.000 0.000 0.190 148 E C 1.005 177.627 176.600 0.037 0.000 0.982 148 E CA 0.555 56.976 56.400 0.034 0.000 0.803 148 E CB 0.237 29.945 29.700 0.012 0.000 0.755 148 E HN 0.774 nan 8.360 nan 0.000 0.453 149 G N -0.391 108.431 108.800 0.036 0.000 2.753 149 G HA2 0.399 4.359 3.960 -0.000 0.000 0.297 149 G HA3 0.399 4.359 3.960 -0.000 0.000 0.297 149 G C -1.088 173.830 174.900 0.031 0.000 1.430 149 G CA -0.585 44.534 45.100 0.031 0.000 1.040 149 G HN 0.061 nan 8.290 nan 0.000 0.530 150 C N 1.511 120.818 119.300 0.011 0.000 2.355 150 C HA 0.696 5.156 4.460 -0.000 0.000 0.332 150 C C 0.199 175.188 174.990 -0.001 0.000 1.255 150 C CA -0.490 58.524 59.018 -0.006 0.000 1.792 150 C CB -0.162 27.538 27.740 -0.066 0.000 2.300 150 C HN 0.559 nan 8.230 nan 0.000 0.515 151 I N 3.344 123.929 120.570 0.026 0.000 2.466 151 I HA 0.240 4.410 4.170 -0.000 0.000 0.279 151 I C 0.357 176.499 176.117 0.041 0.000 1.033 151 I CA 0.124 61.442 61.300 0.031 0.000 1.123 151 I CB 1.020 39.050 38.000 0.050 0.000 1.237 151 I HN 0.709 nan 8.210 nan 0.000 0.460 152 S N 5.348 121.052 115.700 0.006 0.000 2.548 152 S HA 0.505 4.975 4.470 -0.000 0.000 0.277 152 S C -0.484 174.129 174.600 0.022 0.000 1.315 152 S CA -0.419 57.786 58.200 0.008 0.000 1.050 152 S CB 1.964 65.148 63.200 -0.028 0.000 0.918 152 S HN 0.740 nan 8.310 nan 0.000 0.497 153 Q N 2.399 122.221 119.800 0.037 0.000 2.501 153 Q HA 0.519 4.859 4.340 -0.000 0.000 0.288 153 Q C 0.289 176.296 176.000 0.013 0.000 1.051 153 Q CA -0.973 54.850 55.803 0.033 0.000 0.788 153 Q CB 1.592 30.370 28.738 0.067 0.000 1.469 153 Q HN 0.578 nan 8.270 nan 0.000 0.416 154 V N 0.907 120.823 119.914 0.003 0.000 2.211 154 V HA -0.416 3.704 4.120 -0.000 0.000 0.166 154 V C 0.696 176.763 176.094 -0.045 0.000 0.829 154 V CA 2.448 64.740 62.300 -0.014 0.000 1.656 154 V CB -1.651 30.168 31.823 -0.006 0.000 0.780 154 V HN 1.030 nan 8.190 nan 0.000 0.477 155 S N 0.320 115.976 115.700 -0.075 0.000 2.143 155 S HA 0.623 5.093 4.470 -0.000 0.000 0.188 155 S C -0.368 174.085 174.600 -0.246 0.000 1.431 155 S CA 0.309 58.409 58.200 -0.167 0.000 1.253 155 S CB 0.639 63.744 63.200 -0.158 0.000 1.137 155 S HN 1.941 nan 8.310 nan 0.000 0.457 156 S N 0.840 116.454 115.700 -0.144 0.000 2.481 156 S HA 0.414 4.884 4.470 -0.000 0.000 0.262 156 S C -0.846 173.826 174.600 0.121 0.000 1.061 156 S CA -0.777 57.418 58.200 -0.009 0.000 1.039 156 S CB -0.135 63.106 63.200 0.069 0.000 1.170 156 S HN 0.490 nan 8.310 nan 0.000 0.437 157 I N 5.574 126.319 120.570 0.292 0.000 2.256 157 I HA 0.258 4.428 4.170 -0.000 0.000 0.294 157 I C 0.870 176.979 176.117 -0.013 0.000 1.127 157 I CA -0.407 60.961 61.300 0.114 0.000 1.247 157 I CB 0.055 38.087 38.000 0.054 0.000 1.460 157 I HN 0.687 nan 8.210 nan 0.000 0.511 158 H N 4.509 123.605 119.070 0.044 0.000 2.548 158 H HA 0.701 5.257 4.556 -0.000 0.000 0.366 158 H C 0.019 175.360 175.328 0.021 0.000 1.433 158 H CA -0.092 55.978 56.048 0.037 0.000 1.443 158 H CB 1.723 31.510 29.762 0.042 0.000 1.594 158 H HN 0.649 nan 8.280 nan 0.000 0.608 159 A N 0.502 123.456 122.820 0.223 0.000 2.544 159 A HA 0.482 4.802 4.320 -0.000 0.000 0.291 159 A C -1.497 176.184 177.584 0.162 0.000 1.055 159 A CA -0.609 51.510 52.037 0.137 0.000 0.651 159 A CB 0.863 19.907 19.000 0.073 0.000 1.296 159 A HN 0.470 nan 8.150 nan 0.000 0.431 160 I N 0.309 120.940 120.570 0.101 0.000 2.569 160 I HA 0.685 4.855 4.170 -0.000 0.000 0.296 160 I C 0.565 176.693 176.117 0.018 0.000 1.028 160 I CA -0.583 60.754 61.300 0.062 0.000 1.082 160 I CB 2.429 40.446 38.000 0.029 0.000 1.264 160 I HN 0.926 nan 8.210 nan 0.000 0.429 161 G N 2.459 111.242 108.800 -0.027 0.000 2.680 161 G HA2 0.748 4.708 3.960 -0.000 0.000 0.290 161 G HA3 0.748 4.708 3.960 -0.000 0.000 0.290 161 G C -1.366 173.491 174.900 -0.072 0.000 1.355 161 G CA -0.554 44.535 45.100 -0.018 0.000 0.903 161 G HN 0.634 nan 8.290 nan 0.000 0.474 162 S N -1.382 114.300 115.700 -0.030 0.000 2.570 162 S HA 0.626 5.096 4.470 -0.000 0.000 0.286 162 S C 0.236 174.842 174.600 0.010 0.000 1.099 162 S CA -0.690 57.487 58.200 -0.039 0.000 0.913 162 S CB 1.692 64.874 63.200 -0.030 0.000 1.085 162 S HN 1.230 nan 8.310 nan 0.000 0.480 163 I N -2.057 118.523 120.570 0.016 0.000 3.966 163 I HA 0.477 4.646 4.170 -0.000 0.000 0.324 163 I C 0.942 177.081 176.117 0.037 0.000 1.517 163 I CA -0.474 60.857 61.300 0.051 0.000 1.117 163 I CB 0.168 38.230 38.000 0.103 0.000 1.190 163 I HN 0.636 nan 8.210 nan 0.000 0.466 164 K N 1.838 122.249 120.400 0.020 0.000 2.476 164 K HA 0.170 4.489 4.320 -0.000 0.000 0.196 164 K C 0.155 176.767 176.600 0.020 0.000 1.025 164 K CA 0.093 56.391 56.287 0.018 0.000 1.138 164 K CB 0.450 32.956 32.500 0.010 0.000 0.860 164 K HN 0.371 nan 8.250 nan 0.000 0.515 165 E N 0.466 120.683 120.200 0.028 0.000 2.601 165 E HA 0.158 4.508 4.350 -0.000 0.000 0.250 165 E C -0.524 176.096 176.600 0.034 0.000 1.099 165 E CA -0.559 55.864 56.400 0.038 0.000 0.968 165 E CB 0.502 30.234 29.700 0.054 0.000 1.290 165 E HN 0.124 nan 8.360 nan 0.000 0.505 166 D N -0.348 120.087 120.400 0.058 0.000 2.313 166 D HA 0.117 4.757 4.640 -0.000 0.000 0.247 166 D C -0.094 176.287 176.300 0.136 0.000 1.094 166 D CA -0.075 53.933 54.000 0.014 0.000 0.925 166 D CB 0.491 41.317 40.800 0.043 0.000 1.188 166 D HN 0.426 nan 8.370 nan 0.000 0.430 167 Y N -1.583 118.724 120.300 0.011 0.000 4.538 167 Y HA -0.273 4.277 4.550 -0.000 0.000 0.225 167 Y C 0.205 176.111 175.900 0.011 0.000 1.074 167 Y CA 0.253 58.358 58.100 0.009 0.000 1.942 167 Y CB -1.645 36.819 38.460 0.006 0.000 1.618 167 Y HN 0.277 nan 8.280 nan 0.000 0.642 168 L N -1.130 120.148 121.223 0.092 0.000 2.303 168 L HA 0.851 5.191 4.340 -0.000 0.000 0.266 168 L C 1.040 177.937 176.870 0.045 0.000 1.011 168 L CA -0.027 54.857 54.840 0.073 0.000 0.818 168 L CB 1.935 44.036 42.059 0.070 0.000 1.326 168 L HN 0.286 nan 8.230 nan 0.000 0.435 169 G N 0.520 109.349 108.800 0.048 0.000 2.456 169 G HA2 0.004 3.964 3.960 -0.000 0.000 0.204 169 G HA3 0.004 3.964 3.960 -0.000 0.000 0.204 169 G C -0.659 174.244 174.900 0.005 0.000 1.193 169 G CA -0.126 44.996 45.100 0.037 0.000 1.220 169 G HN 0.930 nan 8.290 nan 0.000 0.565 170 A N 0.122 122.936 122.820 -0.010 0.000 2.272 170 A HA 0.860 5.180 4.320 -0.000 0.000 0.275 170 A C 0.604 178.182 177.584 -0.011 0.000 1.096 170 A CA 0.587 52.607 52.037 -0.028 0.000 0.822 170 A CB -0.079 18.903 19.000 -0.031 0.000 1.088 170 A HN 1.895 nan 8.150 nan 0.000 0.495 171 I N 0.000 120.560 120.570 -0.016 0.000 2.984 171 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 171 I CA 0.000 61.297 61.300 -0.005 0.000 1.566 171 I CB 0.000 37.998 38.000 -0.004 0.000 1.214 171 I HN 0.000 nan 8.210 nan 0.000 0.494