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 1wcm_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 0.000 176.306 176.300 0.010 0.000 1.140 1 M CA 0.000 55.284 55.300 -0.026 0.000 0.988 1 M CB 0.000 32.773 32.600 0.289 0.000 1.302 2 F N 1.804 121.682 119.950 -0.120 0.000 2.459 2 F HA 0.539 5.066 4.527 -0.000 0.000 0.346 2 F C 0.200 175.877 175.800 -0.204 0.000 1.128 2 F CA 0.414 58.459 58.000 0.076 0.000 1.268 2 F CB 0.217 39.230 39.000 0.022 0.000 1.161 2 F HN -0.051 nan 8.300 nan 0.000 0.583 3 F N 1.612 121.746 119.950 0.307 0.000 2.654 3 F HA 0.628 5.155 4.527 -0.000 0.000 0.334 3 F C -0.318 175.574 175.800 0.152 0.000 1.078 3 F CA -0.957 57.160 58.000 0.195 0.000 0.986 3 F CB 1.376 40.465 39.000 0.149 0.000 1.362 3 F HN 0.036 nan 8.300 nan 0.000 0.498 4 I N 2.101 122.868 120.570 0.329 0.000 2.623 4 I HA 0.235 4.405 4.170 -0.000 0.000 0.275 4 I C -0.869 175.336 176.117 0.148 0.000 1.108 4 I CA -0.555 60.855 61.300 0.183 0.000 1.120 4 I CB 1.143 39.217 38.000 0.124 0.000 1.249 4 I HN 0.313 nan 8.210 nan 0.000 0.500 5 K N 3.754 124.224 120.400 0.117 0.000 2.110 5 K HA 0.330 4.650 4.320 -0.000 0.000 0.263 5 K C -0.562 176.030 176.600 -0.012 0.000 0.975 5 K CA -0.351 55.978 56.287 0.071 0.000 0.895 5 K CB 0.954 33.511 32.500 0.095 0.000 1.060 5 K HN 0.219 nan 8.250 nan 0.000 0.448 6 D N 4.605 125.005 120.400 -0.001 0.000 2.380 6 D HA 0.199 4.839 4.640 -0.000 0.000 0.230 6 D C -0.153 176.126 176.300 -0.035 0.000 1.154 6 D CA -0.015 53.960 54.000 -0.041 0.000 0.859 6 D CB 0.458 41.263 40.800 0.008 0.000 1.045 6 D HN 0.360 nan 8.370 nan 0.000 0.495 7 L N 0.804 121.918 121.223 -0.182 0.000 2.341 7 L HA 0.623 4.963 4.340 -0.000 0.000 0.267 7 L C 0.507 177.519 176.870 0.236 0.000 1.022 7 L CA -0.853 53.951 54.840 -0.061 0.000 0.844 7 L CB 1.443 43.350 42.059 -0.252 0.000 1.436 7 L HN 0.291 nan 8.230 nan 0.000 0.483 8 S N 0.235 116.152 115.700 0.360 0.000 2.547 8 S HA 0.770 5.240 4.470 -0.000 0.000 0.270 8 S C -1.333 173.321 174.600 0.090 0.000 1.150 8 S CA -0.740 57.611 58.200 0.253 0.000 0.850 8 S CB 2.211 65.488 63.200 0.127 0.000 1.118 8 S HN 0.535 nan 8.310 nan 0.000 0.461 9 L N 0.893 122.083 121.223 -0.055 0.000 2.409 9 L HA 0.812 5.152 4.340 -0.000 0.000 0.255 9 L C -1.902 174.932 176.870 -0.059 0.000 1.027 9 L CA -0.484 54.295 54.840 -0.102 0.000 0.834 9 L CB 2.204 44.122 42.059 -0.235 0.000 1.426 9 L HN 0.824 nan 8.230 nan 0.000 0.411 10 N N 2.568 121.245 118.700 -0.038 0.000 2.443 10 N HA 0.612 5.352 4.740 -0.000 0.000 0.269 10 N C -1.404 174.115 175.510 0.015 0.000 0.985 10 N CA -0.087 52.964 53.050 0.001 0.000 0.921 10 N CB 1.556 40.044 38.487 0.001 0.000 1.195 10 N HN 0.529 nan 8.380 nan 0.000 0.492 11 I N 0.855 121.463 120.570 0.063 0.000 2.433 11 I HA 0.320 4.490 4.170 -0.000 0.000 0.292 11 I C 0.087 176.290 176.117 0.143 0.000 1.001 11 I CA -0.654 60.703 61.300 0.095 0.000 1.119 11 I CB 1.861 39.925 38.000 0.108 0.000 1.289 11 I HN 0.140 nan 8.210 nan 0.000 0.438 12 T N 7.131 121.750 114.554 0.109 0.000 2.733 12 T HA 0.417 4.767 4.350 -0.000 0.000 0.294 12 T C -0.278 174.507 174.700 0.143 0.000 0.956 12 T CA -0.279 61.879 62.100 0.096 0.000 0.987 12 T CB 0.698 69.597 68.868 0.053 0.000 0.920 12 T HN 0.325 nan 8.240 nan 0.000 0.470 13 L N 4.040 125.373 121.223 0.183 0.000 2.296 13 L HA 0.433 4.773 4.340 -0.000 0.000 0.286 13 L C 0.138 177.130 176.870 0.204 0.000 1.023 13 L CA -0.977 53.979 54.840 0.194 0.000 0.812 13 L CB 0.985 43.193 42.059 0.248 0.000 1.223 13 L HN 0.712 nan 8.230 nan 0.000 0.421 14 H N 6.409 125.415 119.070 -0.106 0.000 2.790 14 H HA 0.156 4.712 4.556 -0.000 0.000 0.358 14 H C -2.006 173.329 175.328 0.012 0.000 1.103 14 H CA -1.212 54.738 56.048 -0.163 0.000 1.426 14 H CB 1.197 30.694 29.762 -0.442 0.000 1.424 14 H HN 0.358 nan 8.280 nan 0.000 0.599 15 P HA -0.229 nan 4.420 nan 0.000 0.216 15 P C 1.725 178.801 177.300 -0.372 0.000 1.150 15 P CA 1.878 64.513 63.100 -0.775 0.000 0.843 15 P CB 0.068 31.188 31.700 -0.967 0.000 0.787 16 S N -0.687 114.595 115.700 -0.697 0.000 2.412 16 S HA -0.241 4.229 4.470 -0.000 0.000 0.246 16 S C 1.396 176.093 174.600 0.161 0.000 1.073 16 S CA 1.620 59.697 58.200 -0.205 0.000 1.186 16 S CB -1.252 61.899 63.200 -0.081 0.000 1.084 16 S HN 0.168 nan 8.310 nan 0.000 0.434 17 F N 0.011 119.983 119.950 0.038 0.000 2.754 17 F HA 0.185 4.712 4.527 -0.000 0.000 0.303 17 F C 0.488 176.335 175.800 0.078 0.000 1.196 17 F CA -0.623 57.361 58.000 -0.028 0.000 1.416 17 F CB -0.327 38.502 39.000 -0.285 0.000 1.092 17 F HN 0.129 nan 8.300 nan 0.000 0.541 18 F N 1.668 121.653 119.950 0.058 0.000 2.712 18 F HA 0.133 4.660 4.527 -0.000 0.000 0.297 18 F C 1.761 177.591 175.800 0.050 0.000 1.278 18 F CA -0.730 57.300 58.000 0.049 0.000 1.441 18 F CB -1.243 37.757 39.000 0.001 0.000 1.063 18 F HN -0.085 nan 8.300 nan 0.000 0.511 19 G N 1.497 110.408 108.800 0.185 0.000 2.379 19 G HA2 -0.009 3.951 3.960 -0.000 0.000 0.287 19 G HA3 -0.009 3.951 3.960 -0.000 0.000 0.287 19 G C -0.840 174.105 174.900 0.074 0.000 1.422 19 G CA -0.146 45.023 45.100 0.114 0.000 1.081 19 G HN 0.207 nan 8.290 nan 0.000 0.569 20 P HA 0.120 nan 4.420 nan 0.000 0.220 20 P C 0.555 177.867 177.300 0.021 0.000 1.154 20 P CA 0.453 63.574 63.100 0.034 0.000 0.837 20 P CB 0.610 32.328 31.700 0.031 0.000 0.815 21 R N 0.342 120.855 120.500 0.022 0.000 2.423 21 R HA 0.355 4.695 4.340 -0.000 0.000 0.293 21 R C 0.752 177.065 176.300 0.022 0.000 1.196 21 R CA -0.238 55.871 56.100 0.015 0.000 1.262 21 R CB 0.460 30.771 30.300 0.019 0.000 1.116 21 R HN 0.243 nan 8.270 nan 0.000 0.566 22 M N 1.491 121.086 119.600 -0.009 0.000 2.556 22 M HA -0.004 4.476 4.480 -0.000 0.000 0.259 22 M C 1.846 178.109 176.300 -0.062 0.000 1.175 22 M CA 1.179 56.461 55.300 -0.031 0.000 1.202 22 M CB 0.106 32.637 32.600 -0.116 0.000 1.298 22 M HN 0.335 nan 8.290 nan 0.000 0.492 23 K N 0.375 120.708 120.400 -0.112 0.000 2.097 23 K HA -0.348 3.972 4.320 -0.000 0.000 0.214 23 K C 1.950 178.502 176.600 -0.081 0.000 1.052 23 K CA 2.599 58.804 56.287 -0.136 0.000 0.932 23 K CB -0.244 32.200 32.500 -0.093 0.000 0.716 23 K HN 0.340 nan 8.250 nan 0.000 0.455 24 Q N -0.260 119.529 119.800 -0.018 0.000 2.014 24 Q HA -0.250 4.090 4.340 -0.000 0.000 0.207 24 Q C 1.956 177.953 176.000 -0.005 0.000 0.993 24 Q CA 2.308 58.120 55.803 0.015 0.000 0.850 24 Q CB -0.663 28.096 28.738 0.034 0.000 0.916 24 Q HN 0.530 nan 8.270 nan 0.000 0.417 25 Y N 0.094 120.350 120.300 -0.073 0.000 2.128 25 Y HA -0.256 4.294 4.550 -0.000 0.000 0.284 25 Y C 1.781 177.637 175.900 -0.073 0.000 1.154 25 Y CA 1.827 59.882 58.100 -0.076 0.000 1.149 25 Y CB -0.206 38.208 38.460 -0.076 0.000 0.976 25 Y HN 0.168 nan 8.280 nan 0.000 0.505 26 L N 0.169 121.422 121.223 0.049 0.000 1.934 26 L HA -0.380 3.960 4.340 -0.000 0.000 0.227 26 L C 2.482 179.244 176.870 -0.181 0.000 1.084 26 L CA 2.258 57.059 54.840 -0.065 0.000 0.790 26 L CB -0.842 41.089 42.059 -0.213 0.000 0.896 26 L HN 0.210 nan 8.230 nan 0.000 0.437 27 K N -0.662 119.611 120.400 -0.212 0.000 2.044 27 K HA -0.287 4.033 4.320 -0.000 0.000 0.224 27 K C 1.873 178.330 176.600 -0.238 0.000 1.056 27 K CA 2.610 58.731 56.287 -0.276 0.000 0.962 27 K CB -0.782 31.508 32.500 -0.350 0.000 0.730 27 K HN 0.396 nan 8.250 nan 0.000 0.453 28 T N 0.900 115.326 114.554 -0.214 0.000 2.685 28 T HA -0.226 4.124 4.350 -0.000 0.000 0.268 28 T C 1.837 176.362 174.700 -0.290 0.000 1.034 28 T CA 1.911 63.871 62.100 -0.234 0.000 1.149 28 T CB -0.157 68.510 68.868 -0.335 0.000 0.860 28 T HN 0.297 nan 8.240 nan 0.000 0.449 29 K N 0.181 120.357 120.400 -0.375 0.000 2.296 29 K HA 0.077 4.397 4.320 -0.000 0.000 0.200 29 K C 2.096 178.602 176.600 -0.156 0.000 1.048 29 K CA 0.281 56.418 56.287 -0.250 0.000 0.966 29 K CB -0.198 32.218 32.500 -0.140 0.000 0.754 29 K HN 0.168 nan 8.250 nan 0.000 0.466 30 L N 1.310 122.421 121.223 -0.186 0.000 1.970 30 L HA -0.174 4.166 4.340 -0.000 0.000 0.212 30 L C 1.668 178.438 176.870 -0.167 0.000 1.071 30 L CA 1.769 56.481 54.840 -0.214 0.000 0.751 30 L CB -0.443 41.444 42.059 -0.287 0.000 0.889 30 L HN 0.175 nan 8.230 nan 0.000 0.432 31 L N -0.742 120.400 121.223 -0.136 0.000 2.349 31 L HA -0.194 4.146 4.340 -0.000 0.000 0.220 31 L C 2.316 179.154 176.870 -0.052 0.000 1.130 31 L CA 1.151 55.951 54.840 -0.067 0.000 0.791 31 L CB -0.833 41.209 42.059 -0.028 0.000 0.918 31 L HN 0.480 nan 8.230 nan 0.000 0.444 32 E N 0.327 120.483 120.200 -0.075 0.000 2.102 32 E HA -0.092 4.258 4.350 -0.000 0.000 0.190 32 E C 0.935 177.511 176.600 -0.040 0.000 0.971 32 E CA 0.472 56.842 56.400 -0.051 0.000 0.821 32 E CB 0.178 29.843 29.700 -0.059 0.000 0.777 32 E HN 0.459 nan 8.360 nan 0.000 0.460 33 E N 0.501 120.670 120.200 -0.053 0.000 2.336 33 E HA 0.074 4.424 4.350 -0.000 0.000 0.214 33 E C 0.049 176.614 176.600 -0.057 0.000 1.144 33 E CA -0.262 56.110 56.400 -0.048 0.000 1.294 33 E CB 0.696 30.370 29.700 -0.044 0.000 1.263 33 E HN -0.009 nan 8.360 nan 0.000 0.439 34 V N -0.683 119.207 119.914 -0.040 0.000 4.655 34 V HA -0.059 4.061 4.120 -0.000 0.000 0.145 34 V C -0.082 176.026 176.094 0.022 0.000 1.292 34 V CA -0.295 61.998 62.300 -0.010 0.000 1.119 34 V CB 0.391 32.213 31.823 -0.002 0.000 1.286 34 V HN 0.156 nan 8.190 nan 0.000 0.626 35 E N 1.999 122.220 120.200 0.036 0.000 2.406 35 E HA 0.335 4.685 4.350 -0.000 0.000 0.247 35 E C 0.918 177.539 176.600 0.035 0.000 1.160 35 E CA 0.993 57.425 56.400 0.052 0.000 0.950 35 E CB -0.240 29.493 29.700 0.056 0.000 0.993 35 E HN 0.802 nan 8.360 nan 0.000 0.472 36 G N 2.732 111.554 108.800 0.036 0.000 2.175 36 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.182 36 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.182 36 G C 0.392 175.260 174.900 -0.053 0.000 1.003 36 G CA 0.097 45.206 45.100 0.015 0.000 0.666 36 G HN 0.605 nan 8.290 nan 0.000 0.506 37 S N -1.337 114.327 115.700 -0.060 0.000 2.661 37 S HA 0.736 5.206 4.470 -0.000 0.000 0.265 37 S C 0.142 174.620 174.600 -0.203 0.000 1.225 37 S CA 0.078 58.216 58.200 -0.104 0.000 0.986 37 S CB 2.253 65.411 63.200 -0.070 0.000 1.008 37 S HN 1.349 nan 8.310 nan 0.000 0.565 38 C N 0.930 120.107 119.300 -0.205 0.000 2.931 38 C HA 0.762 5.222 4.460 -0.000 0.000 0.370 38 C C -0.685 174.219 174.990 -0.144 0.000 1.071 38 C CA -0.175 58.672 59.018 -0.285 0.000 1.266 38 C CB 0.883 28.320 27.740 -0.505 0.000 1.691 38 C HN 1.131 nan 8.230 nan 0.000 0.511 39 T N 1.960 116.469 114.554 -0.075 0.000 2.864 39 T HA 0.492 4.842 4.350 -0.000 0.000 0.299 39 T C 0.913 175.606 174.700 -0.011 0.000 1.166 39 T CA 0.079 62.183 62.100 0.007 0.000 1.007 39 T CB 1.692 70.653 68.868 0.154 0.000 1.219 39 T HN 0.819 nan 8.240 nan 0.000 0.506 40 G N -0.090 108.697 108.800 -0.020 0.000 2.551 40 G HA2 -0.013 3.947 3.960 -0.000 0.000 0.216 40 G HA3 -0.013 3.947 3.960 -0.000 0.000 0.216 40 G C 1.053 175.879 174.900 -0.124 0.000 1.137 40 G CA 0.128 45.182 45.100 -0.077 0.000 0.798 40 G HN 0.609 nan 8.290 nan 0.000 0.536 41 K N -0.908 119.446 120.400 -0.076 0.000 2.400 41 K HA 0.247 4.567 4.320 -0.000 0.000 0.194 41 K C 0.871 177.100 176.600 -0.618 0.000 1.033 41 K CA 0.231 56.349 56.287 -0.280 0.000 1.021 41 K CB 0.141 32.513 32.500 -0.214 0.000 0.808 41 K HN 0.377 nan 8.250 nan 0.000 0.505 42 F N -0.993 118.886 119.950 -0.118 0.000 2.784 42 F HA 0.225 4.752 4.527 -0.000 0.000 0.316 42 F C 1.311 177.044 175.800 -0.112 0.000 1.026 42 F CA 0.295 58.230 58.000 -0.109 0.000 1.188 42 F CB 0.970 39.931 39.000 -0.065 0.000 0.999 42 F HN 0.100 nan 8.300 nan 0.000 0.605 43 G N 0.301 109.123 108.800 0.037 0.000 2.545 43 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.240 43 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.240 43 G C -1.173 173.804 174.900 0.128 0.000 1.172 43 G CA -0.553 44.558 45.100 0.020 0.000 0.949 43 G HN 0.005 nan 8.290 nan 0.000 0.574 44 Y N 0.756 121.030 120.300 -0.042 0.000 2.342 44 Y HA 0.616 5.166 4.550 -0.000 0.000 0.338 44 Y C 0.726 176.669 175.900 0.073 0.000 0.965 44 Y CA -1.076 57.044 58.100 0.035 0.000 1.159 44 Y CB 1.362 39.884 38.460 0.103 0.000 1.157 44 Y HN 0.384 nan 8.280 nan 0.000 0.486 45 I N 6.031 126.686 120.570 0.142 0.000 2.322 45 I HA 0.050 4.220 4.170 -0.000 0.000 0.292 45 I C 0.642 176.845 176.117 0.143 0.000 1.060 45 I CA 0.580 61.955 61.300 0.124 0.000 1.309 45 I CB 0.658 38.704 38.000 0.077 0.000 1.415 45 I HN 0.810 nan 8.210 nan 0.000 0.492 46 L N 5.657 126.977 121.223 0.160 0.000 2.362 46 L HA 0.210 4.550 4.340 -0.000 0.000 0.204 46 L C 0.547 177.491 176.870 0.125 0.000 1.060 46 L CA 0.635 55.566 54.840 0.152 0.000 0.827 46 L CB 0.514 42.667 42.059 0.157 0.000 1.027 46 L HN 0.571 nan 8.230 nan 0.000 0.474 47 C N 0.120 119.494 119.300 0.123 0.000 2.931 47 C HA 0.483 4.943 4.460 -0.000 0.000 0.370 47 C C -0.560 174.498 174.990 0.113 0.000 1.071 47 C CA -0.914 58.172 59.018 0.113 0.000 1.266 47 C CB 1.071 28.875 27.740 0.106 0.000 1.691 47 C HN -0.020 nan 8.230 nan 0.000 0.511 48 V N 7.212 127.203 119.914 0.128 0.000 2.455 48 V HA 0.315 4.435 4.120 -0.000 0.000 0.273 48 V C 0.554 176.721 176.094 0.121 0.000 1.045 48 V CA -0.057 62.330 62.300 0.146 0.000 0.976 48 V CB 0.612 32.542 31.823 0.178 0.000 0.993 48 V HN 0.736 nan 8.190 nan 0.000 0.475 49 L N 2.561 123.840 121.223 0.094 0.000 2.469 49 L HA 0.483 4.823 4.340 -0.000 0.000 0.253 49 L C 1.056 177.983 176.870 0.096 0.000 1.143 49 L CA -0.694 54.198 54.840 0.087 0.000 0.804 49 L CB 0.103 42.199 42.059 0.062 0.000 1.214 49 L HN 0.632 nan 8.230 nan 0.000 0.476 50 D N -0.044 120.412 120.400 0.095 0.000 2.720 50 D HA -0.306 4.334 4.640 -0.000 0.000 0.229 50 D C 0.930 177.312 176.300 0.136 0.000 1.198 50 D CA 0.774 54.834 54.000 0.099 0.000 0.639 50 D CB -0.452 40.388 40.800 0.068 0.000 1.003 50 D HN 0.677 nan 8.370 nan 0.000 0.411 51 Y N 0.188 120.506 120.300 0.030 0.000 2.133 51 Y HA -0.363 4.187 4.550 -0.000 0.000 0.279 51 Y C 1.965 177.872 175.900 0.012 0.000 1.209 51 Y CA 2.564 60.678 58.100 0.022 0.000 1.152 51 Y CB -0.002 38.464 38.460 0.010 0.000 0.961 51 Y HN 0.262 nan 8.280 nan 0.000 0.512 52 D N 0.223 120.837 120.400 0.356 0.000 2.088 52 D HA -0.218 4.422 4.640 -0.000 0.000 0.196 52 D C 0.661 177.011 176.300 0.083 0.000 0.983 52 D CA 1.618 55.765 54.000 0.246 0.000 0.846 52 D CB -0.597 40.302 40.800 0.165 0.000 0.992 52 D HN 0.562 nan 8.370 nan 0.000 0.448 53 N N 0.584 119.320 118.700 0.060 0.000 2.585 53 N HA -0.007 4.733 4.740 -0.000 0.000 0.213 53 N C -0.084 175.430 175.510 0.007 0.000 1.385 53 N CA -0.384 52.684 53.050 0.029 0.000 0.871 53 N CB -0.018 38.489 38.487 0.033 0.000 1.154 53 N HN 0.316 nan 8.380 nan 0.000 0.474 54 I N 0.805 121.356 120.570 -0.031 0.000 2.587 54 I HA -0.058 4.112 4.170 -0.000 0.000 0.284 54 I C 0.723 176.814 176.117 -0.043 0.000 1.134 54 I CA 0.084 61.353 61.300 -0.052 0.000 1.410 54 I CB 0.248 38.158 38.000 -0.150 0.000 1.392 54 I HN 0.044 nan 8.210 nan 0.000 0.545 55 D N 7.189 127.582 120.400 -0.011 0.000 2.343 55 D HA 0.175 4.815 4.640 -0.000 0.000 0.255 55 D C 0.763 177.050 176.300 -0.022 0.000 1.187 55 D CA 0.189 54.185 54.000 -0.005 0.000 0.875 55 D CB 1.170 41.983 40.800 0.021 0.000 1.136 55 D HN 0.404 nan 8.370 nan 0.000 0.469 56 I N 2.001 122.551 120.570 -0.033 0.000 3.339 56 I HA -0.022 4.148 4.170 -0.000 0.000 0.285 56 I C 1.039 177.183 176.117 0.045 0.000 1.201 56 I CA -0.078 61.195 61.300 -0.045 0.000 1.434 56 I CB -0.015 37.897 38.000 -0.148 0.000 1.152 56 I HN 0.452 nan 8.210 nan 0.000 0.443 57 Q N 0.673 120.500 119.800 0.046 0.000 0.459 57 Q HA -0.163 4.177 4.340 -0.000 0.000 0.299 57 Q C -0.189 175.894 176.000 0.138 0.000 1.085 57 Q CA 0.663 56.512 55.803 0.078 0.000 0.312 57 Q CB -0.469 28.318 28.738 0.082 0.000 5.515 57 Q HN 0.363 nan 8.270 nan 0.000 0.317 58 R N -0.071 120.506 120.500 0.128 0.000 2.312 58 R HA 0.530 4.870 4.340 -0.000 0.000 0.311 58 R C 0.067 176.444 176.300 0.127 0.000 1.004 58 R CA 0.302 56.493 56.100 0.151 0.000 0.902 58 R CB 1.299 31.645 30.300 0.075 0.000 1.073 58 R HN 0.522 nan 8.270 nan 0.000 0.457 59 G N 1.978 110.837 108.800 0.099 0.000 2.425 59 G HA2 0.359 4.319 3.960 -0.000 0.000 0.302 59 G HA3 0.359 4.319 3.960 -0.000 0.000 0.302 59 G C -0.615 174.038 174.900 -0.412 0.000 1.159 59 G CA -0.781 43.991 45.100 -0.547 0.000 0.865 59 G HN 0.615 nan 8.290 nan 0.000 0.515 60 R N 0.700 120.997 120.500 -0.339 0.000 2.598 60 R HA 0.614 4.954 4.340 -0.000 0.000 0.279 60 R C -0.553 175.637 176.300 -0.183 0.000 0.984 60 R CA -0.872 55.117 56.100 -0.186 0.000 0.999 60 R CB 1.420 31.654 30.300 -0.110 0.000 1.114 60 R HN 0.330 nan 8.270 nan 0.000 0.493 61 I N 3.955 124.473 120.570 -0.085 0.000 2.395 61 I HA 0.096 4.266 4.170 -0.000 0.000 0.289 61 I C 1.033 177.124 176.117 -0.044 0.000 1.023 61 I CA -0.635 60.642 61.300 -0.037 0.000 1.350 61 I CB 0.854 38.853 38.000 -0.001 0.000 1.409 61 I HN 0.489 nan 8.210 nan 0.000 0.507 62 L N 7.441 128.641 121.223 -0.038 0.000 2.247 62 L HA 0.078 4.418 4.340 -0.000 0.000 0.174 62 L C -1.389 175.463 176.870 -0.030 0.000 0.990 62 L CA -0.195 54.625 54.840 -0.033 0.000 0.956 62 L CB -0.389 41.656 42.059 -0.023 0.000 1.315 62 L HN 0.560 nan 8.230 nan 0.000 0.522 63 P HA 0.186 nan 4.420 nan 0.000 0.379 63 P C 0.182 177.466 177.300 -0.026 0.000 1.415 63 P CA 0.028 63.112 63.100 -0.027 0.000 1.586 63 P CB 1.404 33.090 31.700 -0.024 0.000 1.708 64 T N -1.002 113.537 114.554 -0.025 0.000 3.075 64 T HA 0.122 4.472 4.350 -0.000 0.000 0.251 64 T C 0.405 175.089 174.700 -0.027 0.000 0.979 64 T CA 0.510 62.595 62.100 -0.024 0.000 1.033 64 T CB 0.364 69.220 68.868 -0.019 0.000 1.104 64 T HN 0.224 nan 8.240 nan 0.000 0.473 65 D N -0.192 120.193 120.400 -0.025 0.000 2.506 65 D HA 0.415 5.055 4.640 -0.000 0.000 0.254 65 D C 0.826 177.097 176.300 -0.048 0.000 1.089 65 D CA -0.565 53.419 54.000 -0.026 0.000 1.050 65 D CB 1.486 42.288 40.800 0.002 0.000 1.221 65 D HN 0.170 nan 8.370 nan 0.000 0.589 66 G N -0.595 108.152 108.800 -0.088 0.000 2.880 66 G HA2 -0.019 3.941 3.960 -0.000 0.000 0.209 66 G HA3 -0.019 3.941 3.960 -0.000 0.000 0.209 66 G C 0.434 175.276 174.900 -0.097 0.000 1.157 66 G CA -0.202 44.800 45.100 -0.163 0.000 0.779 66 G HN 0.401 nan 8.290 nan 0.000 0.539 67 S N 0.567 116.270 115.700 0.006 0.000 2.599 67 S HA 0.358 4.828 4.470 -0.000 0.000 0.303 67 S C 0.597 175.273 174.600 0.128 0.000 1.267 67 S CA 0.305 58.576 58.200 0.119 0.000 1.055 67 S CB 0.856 64.111 63.200 0.093 0.000 0.790 67 S HN 0.640 nan 8.310 nan 0.000 0.500 68 A N 2.399 125.344 122.820 0.208 0.000 2.311 68 A HA 0.699 5.019 4.320 -0.000 0.000 0.334 68 A C -0.143 177.292 177.584 -0.247 0.000 1.139 68 A CA -0.702 51.306 52.037 -0.049 0.000 0.830 68 A CB 0.950 19.876 19.000 -0.124 0.000 1.234 68 A HN 0.789 nan 8.150 nan 0.000 0.483 69 E N 0.815 120.744 120.200 -0.451 0.000 2.255 69 E HA 0.541 4.891 4.350 -0.000 0.000 0.256 69 E C -1.905 174.430 176.600 -0.442 0.000 0.887 69 E CA -0.277 55.937 56.400 -0.311 0.000 0.782 69 E CB 0.755 30.373 29.700 -0.137 0.000 1.214 69 E HN 0.457 nan 8.360 nan 0.000 0.417 70 F N 2.371 122.306 119.950 -0.025 0.000 2.450 70 F HA 0.346 4.873 4.527 -0.000 0.000 0.332 70 F C 0.744 176.522 175.800 -0.036 0.000 1.093 70 F CA -1.111 56.868 58.000 -0.034 0.000 1.003 70 F CB 1.060 40.029 39.000 -0.050 0.000 1.151 70 F HN 0.305 nan 8.300 nan 0.000 0.474 71 N N 2.446 121.231 118.700 0.143 0.000 2.558 71 N HA 0.157 4.897 4.740 -0.000 0.000 0.233 71 N C -1.146 174.399 175.510 0.057 0.000 1.038 71 N CA -0.047 53.045 53.050 0.069 0.000 0.934 71 N CB 0.843 39.358 38.487 0.046 0.000 1.175 71 N HN 0.388 nan 8.380 nan 0.000 0.512 72 V N 3.913 123.833 119.914 0.010 0.000 2.397 72 V HA 0.001 4.121 4.120 -0.000 0.000 0.262 72 V C 0.669 176.748 176.094 -0.025 0.000 1.047 72 V CA -0.293 61.977 62.300 -0.051 0.000 1.003 72 V CB 0.111 31.837 31.823 -0.161 0.000 1.037 72 V HN 0.441 nan 8.190 nan 0.000 0.480 73 K N 7.731 128.156 120.400 0.041 0.000 2.267 73 K HA 0.359 4.679 4.320 -0.000 0.000 0.282 73 K C -0.567 176.152 176.600 0.198 0.000 1.078 73 K CA -0.247 56.116 56.287 0.127 0.000 0.903 73 K CB 0.085 32.638 32.500 0.087 0.000 1.111 73 K HN 0.653 nan 8.250 nan 0.000 0.475 74 Y N 0.878 121.163 120.300 -0.025 0.000 2.968 74 Y HA 0.703 5.253 4.550 -0.000 0.000 0.316 74 Y C -0.594 175.305 175.900 -0.001 0.000 1.359 74 Y CA -1.741 56.342 58.100 -0.028 0.000 1.107 74 Y CB 1.265 39.695 38.460 -0.050 0.000 1.374 74 Y HN 0.398 nan 8.280 nan 0.000 0.621 75 R N 1.181 121.599 120.500 -0.137 0.000 2.561 75 R HA 0.738 5.078 4.340 -0.000 0.000 0.266 75 R C -2.216 173.950 176.300 -0.224 0.000 1.091 75 R CA -0.368 55.583 56.100 -0.247 0.000 0.927 75 R CB 2.135 32.399 30.300 -0.059 0.000 1.240 75 R HN 1.125 nan 8.270 nan 0.000 0.449 76 A N 2.628 125.308 122.820 -0.235 0.000 2.583 76 A HA 0.579 4.899 4.320 -0.000 0.000 0.289 76 A C -1.552 176.044 177.584 0.020 0.000 1.151 76 A CA -0.602 51.387 52.037 -0.080 0.000 0.695 76 A CB 2.010 20.957 19.000 -0.089 0.000 1.290 76 A HN 0.357 nan 8.150 nan 0.000 0.419 77 V N 1.711 121.678 119.914 0.087 0.000 2.368 77 V HA 0.453 4.573 4.120 -0.000 0.000 0.266 77 V C -0.097 176.109 176.094 0.187 0.000 1.045 77 V CA -0.011 62.384 62.300 0.159 0.000 0.899 77 V CB 0.663 32.593 31.823 0.177 0.000 1.006 77 V HN 0.733 nan 8.190 nan 0.000 0.470 78 V N 4.322 124.376 119.914 0.233 0.000 3.193 78 V HA 0.700 4.820 4.120 -0.000 0.000 0.320 78 V C -0.608 175.676 176.094 0.316 0.000 1.112 78 V CA -1.036 61.412 62.300 0.246 0.000 1.026 78 V CB 1.955 33.910 31.823 0.219 0.000 1.128 78 V HN 0.681 nan 8.190 nan 0.000 0.452 79 F N 2.268 122.240 119.950 0.038 0.000 2.881 79 F HA 0.602 5.129 4.527 -0.000 0.000 0.348 79 F C -1.151 174.620 175.800 -0.047 0.000 1.240 79 F CA -0.928 57.002 58.000 -0.115 0.000 1.130 79 F CB 1.367 39.911 39.000 -0.760 0.000 1.417 79 F HN 0.568 nan 8.300 nan 0.000 0.585 80 K N 7.431 127.540 120.400 -0.485 0.000 2.604 80 K HA 0.513 4.833 4.320 -0.000 0.000 0.247 80 K C -3.394 172.805 176.600 -0.668 0.000 0.956 80 K CA -1.773 54.113 56.287 -0.669 0.000 0.896 80 K CB 2.115 34.329 32.500 -0.477 0.000 1.131 80 K HN 0.348 nan 8.250 nan 0.000 0.440 81 P HA 0.153 nan 4.420 nan 0.000 0.272 81 P C -0.842 176.300 177.300 -0.262 0.000 1.248 81 P CA -0.005 62.969 63.100 -0.209 0.000 0.799 81 P CB 0.328 31.918 31.700 -0.183 0.000 0.997 82 F N -2.231 117.703 119.950 -0.027 0.000 2.664 82 F HA 0.381 4.908 4.527 -0.000 0.000 0.317 82 F C 0.402 176.206 175.800 0.007 0.000 1.108 82 F CA -1.057 56.937 58.000 -0.011 0.000 0.957 82 F CB 1.111 40.117 39.000 0.010 0.000 1.365 82 F HN 0.022 nan 8.300 nan 0.000 0.475 83 K N 0.873 121.408 120.400 0.225 0.000 2.292 83 K HA 0.519 4.839 4.320 -0.000 0.000 0.290 83 K C 0.498 177.163 176.600 0.108 0.000 1.083 83 K CA 0.321 56.683 56.287 0.124 0.000 0.918 83 K CB 0.325 32.877 32.500 0.086 0.000 1.089 83 K HN 0.946 nan 8.250 nan 0.000 0.473 84 G N 2.123 110.975 108.800 0.087 0.000 2.175 84 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.182 84 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.182 84 G C -0.189 174.745 174.900 0.056 0.000 1.003 84 G CA -0.502 44.632 45.100 0.058 0.000 0.666 84 G HN 0.602 nan 8.290 nan 0.000 0.506 85 E N 0.505 120.759 120.200 0.091 0.000 2.283 85 E HA 0.526 4.876 4.350 -0.000 0.000 0.278 85 E C -0.222 176.431 176.600 0.090 0.000 1.027 85 E CA -0.571 55.886 56.400 0.094 0.000 0.843 85 E CB 1.352 31.157 29.700 0.175 0.000 1.062 85 E HN 0.088 nan 8.360 nan 0.000 0.401 86 V N 5.568 125.526 119.914 0.072 0.000 2.347 86 V HA 0.338 4.458 4.120 -0.000 0.000 0.280 86 V C -0.203 175.939 176.094 0.081 0.000 1.021 86 V CA -0.512 61.829 62.300 0.069 0.000 0.847 86 V CB 0.871 32.721 31.823 0.046 0.000 0.990 86 V HN 0.511 nan 8.190 nan 0.000 0.444 87 V N 1.521 121.491 119.914 0.093 0.000 3.049 87 V HA 0.838 4.958 4.120 -0.000 0.000 0.309 87 V C -1.421 174.721 176.094 0.080 0.000 1.148 87 V CA -0.986 61.373 62.300 0.097 0.000 0.990 87 V CB 2.468 34.382 31.823 0.151 0.000 1.039 87 V HN 0.765 nan 8.190 nan 0.000 0.430 88 D N 1.256 121.690 120.400 0.058 0.000 2.342 88 D HA 0.868 5.508 4.640 -0.000 0.000 0.243 88 D C 0.188 176.507 176.300 0.032 0.000 1.019 88 D CA -0.203 53.821 54.000 0.040 0.000 0.864 88 D CB 1.932 42.744 40.800 0.021 0.000 1.315 88 D HN 1.098 nan 8.370 nan 0.000 0.468 89 G N -0.615 108.199 108.800 0.023 0.000 2.870 89 G HA2 0.570 4.530 3.960 -0.000 0.000 0.299 89 G HA3 0.570 4.530 3.960 -0.000 0.000 0.299 89 G C -1.226 173.669 174.900 -0.008 0.000 1.324 89 G CA -0.831 44.279 45.100 0.016 0.000 0.808 89 G HN 0.439 nan 8.290 nan 0.000 0.535 90 T N 0.636 115.188 114.554 -0.004 0.000 2.794 90 T HA 0.526 4.876 4.350 -0.000 0.000 0.280 90 T C 0.364 175.052 174.700 -0.019 0.000 0.987 90 T CA -0.234 61.854 62.100 -0.020 0.000 0.993 90 T CB 1.625 70.488 68.868 -0.008 0.000 0.939 90 T HN 0.402 nan 8.240 nan 0.000 0.449 91 V N 3.814 123.690 119.914 -0.063 0.000 2.963 91 V HA 0.155 4.275 4.120 -0.000 0.000 0.306 91 V C 0.920 177.018 176.094 0.007 0.000 1.077 91 V CA 0.149 62.414 62.300 -0.058 0.000 1.124 91 V CB 1.140 32.866 31.823 -0.162 0.000 0.987 91 V HN 0.829 nan 8.190 nan 0.000 0.487 92 V N 1.120 121.066 119.914 0.053 0.000 3.668 92 V HA 0.164 4.284 4.120 -0.000 0.000 0.199 92 V C 0.575 176.715 176.094 0.077 0.000 1.241 92 V CA 0.693 63.028 62.300 0.059 0.000 1.308 92 V CB 0.678 32.541 31.823 0.066 0.000 1.411 92 V HN 0.854 nan 8.190 nan 0.000 0.535 93 S N -0.252 115.509 115.700 0.101 0.000 2.565 93 S HA 0.646 5.116 4.470 -0.000 0.000 0.290 93 S C -0.743 173.966 174.600 0.181 0.000 1.150 93 S CA -0.545 57.720 58.200 0.107 0.000 1.058 93 S CB 1.771 65.005 63.200 0.057 0.000 1.032 93 S HN 0.534 nan 8.310 nan 0.000 0.510 94 C N 3.163 122.583 119.300 0.201 0.000 2.620 94 C HA 0.786 5.246 4.460 -0.000 0.000 0.356 94 C C -0.082 175.082 174.990 0.291 0.000 1.082 94 C CA -0.032 59.173 59.018 0.311 0.000 1.293 94 C CB 0.009 27.975 27.740 0.377 0.000 1.836 94 C HN 1.180 nan 8.230 nan 0.000 0.453 95 S N 4.171 119.995 115.700 0.208 0.000 2.810 95 S HA 0.470 4.940 4.470 -0.000 0.000 0.315 95 S C 0.750 175.142 174.600 -0.347 0.000 1.138 95 S CA -0.616 57.616 58.200 0.053 0.000 0.889 95 S CB 1.211 64.430 63.200 0.032 0.000 1.236 95 S HN 0.803 nan 8.310 nan 0.000 0.548 96 Q N 0.096 119.564 119.800 -0.554 0.000 2.217 96 Q HA -0.192 4.148 4.340 -0.000 0.000 0.209 96 Q C 1.247 176.970 176.000 -0.462 0.000 0.988 96 Q CA 1.921 57.138 55.803 -0.976 0.000 0.878 96 Q CB -0.697 27.946 28.738 -0.159 0.000 0.909 96 Q HN 0.755 nan 8.270 nan 0.000 0.424 97 H N -0.240 118.699 119.070 -0.218 0.000 2.539 97 H HA 0.315 4.871 4.556 -0.000 0.000 0.267 97 H C 0.825 176.178 175.328 0.041 0.000 0.982 97 H CA 0.199 56.217 56.048 -0.049 0.000 1.146 97 H CB 0.821 30.613 29.762 0.051 0.000 1.382 97 H HN 0.361 nan 8.280 nan 0.000 0.577 98 G N 0.972 109.853 108.800 0.135 0.000 2.369 98 G HA2 0.100 4.060 3.960 -0.000 0.000 0.295 98 G HA3 0.100 4.060 3.960 -0.000 0.000 0.295 98 G C -1.661 173.324 174.900 0.141 0.000 1.298 98 G CA -0.669 44.381 45.100 -0.084 0.000 0.940 98 G HN 0.155 nan 8.290 nan 0.000 0.536 99 F N -0.807 119.190 119.950 0.078 0.000 2.579 99 F HA 0.921 5.448 4.527 -0.000 0.000 0.324 99 F C -0.362 175.626 175.800 0.313 0.000 1.058 99 F CA -2.087 55.994 58.000 0.134 0.000 0.944 99 F CB 2.123 41.087 39.000 -0.060 0.000 1.245 99 F HN 0.667 nan 8.300 nan 0.000 0.477 100 E N 1.783 122.349 120.200 0.610 0.000 2.145 100 E HA 0.601 4.951 4.350 -0.000 0.000 0.270 100 E C -1.666 175.133 176.600 0.332 0.000 0.906 100 E CA -0.810 55.891 56.400 0.502 0.000 0.761 100 E CB 1.894 31.769 29.700 0.292 0.000 1.116 100 E HN 0.665 nan 8.360 nan 0.000 0.408 101 V N 4.042 124.139 119.914 0.304 0.000 2.617 101 V HA 0.208 4.328 4.120 -0.000 0.000 0.298 101 V C -0.095 176.082 176.094 0.138 0.000 1.048 101 V CA -0.492 61.903 62.300 0.159 0.000 0.964 101 V CB 1.618 33.525 31.823 0.140 0.000 1.004 101 V HN 0.730 nan 8.190 nan 0.000 0.466 102 Q N 2.604 122.457 119.800 0.088 0.000 2.425 102 Q HA 0.442 4.782 4.340 -0.000 0.000 0.254 102 Q C -1.504 174.533 176.000 0.062 0.000 1.032 102 Q CA -0.379 55.473 55.803 0.081 0.000 0.798 102 Q CB 1.590 30.367 28.738 0.064 0.000 1.210 102 Q HN 0.625 nan 8.270 nan 0.000 0.491 103 V N 4.866 124.829 119.914 0.082 0.000 2.353 103 V HA 0.436 4.556 4.120 -0.000 0.000 0.264 103 V C 1.031 177.141 176.094 0.028 0.000 1.049 103 V CA 0.688 63.035 62.300 0.078 0.000 0.896 103 V CB 0.059 31.969 31.823 0.145 0.000 1.025 103 V HN 1.056 nan 8.190 nan 0.000 0.475 104 G N 7.739 116.515 108.800 -0.040 0.000 2.566 104 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.280 104 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.280 104 G C -0.771 174.065 174.900 -0.106 0.000 1.225 104 G CA 0.276 45.290 45.100 -0.143 0.000 0.966 104 G HN 0.594 nan 8.290 nan 0.000 0.560 105 P HA 0.043 nan 4.420 nan 0.000 0.230 105 P C 1.063 178.301 177.300 -0.103 0.000 1.158 105 P CA 1.605 64.646 63.100 -0.098 0.000 0.769 105 P CB 0.089 31.707 31.700 -0.137 0.000 0.807 106 M N -0.067 119.463 119.600 -0.117 0.000 2.494 106 M HA 0.394 4.874 4.480 -0.000 0.000 0.300 106 M C -0.858 175.474 176.300 0.053 0.000 1.189 106 M CA -0.427 54.837 55.300 -0.061 0.000 0.982 106 M CB 1.825 34.376 32.600 -0.082 0.000 1.534 106 M HN -0.395 nan 8.290 nan 0.000 0.488 107 K N 2.380 122.836 120.400 0.093 0.000 2.535 107 K HA 0.483 4.803 4.320 -0.000 0.000 0.253 107 K C -1.738 174.986 176.600 0.206 0.000 0.953 107 K CA -0.640 55.744 56.287 0.161 0.000 0.863 107 K CB 2.139 34.762 32.500 0.205 0.000 1.111 107 K HN 0.539 nan 8.250 nan 0.000 0.431 108 V N 4.268 124.298 119.914 0.192 0.000 2.439 108 V HA 0.368 4.488 4.120 -0.000 0.000 0.282 108 V C -0.442 175.818 176.094 0.275 0.000 1.039 108 V CA -0.775 61.649 62.300 0.206 0.000 0.913 108 V CB 0.687 32.603 31.823 0.155 0.000 0.983 108 V HN 0.537 nan 8.190 nan 0.000 0.460 109 F N 5.593 125.596 119.950 0.089 0.000 2.450 109 F HA 0.749 5.276 4.527 -0.000 0.000 0.332 109 F C -0.416 175.371 175.800 -0.021 0.000 1.093 109 F CA -1.033 56.996 58.000 0.048 0.000 1.003 109 F CB 1.758 40.771 39.000 0.020 0.000 1.151 109 F HN 0.234 nan 8.300 nan 0.000 0.474 110 V N 4.832 124.211 119.914 -0.891 0.000 2.378 110 V HA 0.287 4.407 4.120 -0.000 0.000 0.288 110 V C -0.098 175.142 176.094 -1.423 0.000 1.016 110 V CA -0.717 60.981 62.300 -1.004 0.000 0.840 110 V CB 1.443 32.773 31.823 -0.820 0.000 0.994 110 V HN 0.872 nan 8.190 nan 0.000 0.431 111 T N 4.665 118.603 114.554 -1.026 0.000 2.870 111 T HA 0.073 4.423 4.350 -0.000 0.000 0.300 111 T C 1.253 175.660 174.700 -0.487 0.000 0.989 111 T CA -0.087 61.617 62.100 -0.660 0.000 1.139 111 T CB 1.011 69.693 68.868 -0.309 0.000 0.920 111 T HN 0.853 nan 8.240 nan 0.000 0.537 112 K N 2.715 122.876 120.400 -0.399 0.000 2.052 112 K HA -0.250 4.070 4.320 -0.000 0.000 0.215 112 K C 1.528 177.932 176.600 -0.326 0.000 1.053 112 K CA 1.977 58.047 56.287 -0.362 0.000 0.934 112 K CB -0.322 31.942 32.500 -0.393 0.000 0.717 112 K HN 0.645 nan 8.250 nan 0.000 0.450 113 H N -0.737 118.267 119.070 -0.110 0.000 2.556 113 H HA 0.066 4.622 4.556 -0.000 0.000 0.268 113 H C 0.927 176.197 175.328 -0.096 0.000 0.996 113 H CA 0.701 56.703 56.048 -0.078 0.000 1.157 113 H CB 0.268 29.995 29.762 -0.058 0.000 1.355 113 H HN 0.165 nan 8.280 nan 0.000 0.597 114 L N -0.163 121.012 121.223 -0.081 0.000 2.640 114 L HA 0.193 4.533 4.340 -0.000 0.000 0.230 114 L C 0.732 177.536 176.870 -0.110 0.000 1.123 114 L CA 0.286 55.066 54.840 -0.100 0.000 0.900 114 L CB 0.081 42.037 42.059 -0.172 0.000 1.146 114 L HN 0.002 nan 8.230 nan 0.000 0.484 115 M N -0.127 119.398 119.600 -0.126 0.000 2.248 115 M HA 0.379 4.859 4.480 -0.000 0.000 0.215 115 M C -1.854 174.439 176.300 -0.011 0.000 1.103 115 M CA -1.638 53.609 55.300 -0.088 0.000 1.154 115 M CB -0.321 32.207 32.600 -0.119 0.000 1.218 115 M HN -0.222 nan 8.290 nan 0.000 0.623 116 P HA 0.214 nan 4.420 nan 0.000 0.338 116 P C -0.653 176.680 177.300 0.055 0.000 1.308 116 P CA 0.057 63.178 63.100 0.035 0.000 0.753 116 P CB 0.702 32.425 31.700 0.038 0.000 1.579 117 Q N -0.556 119.277 119.800 0.054 0.000 2.389 117 Q HA -0.027 4.313 4.340 -0.000 0.000 0.198 117 Q C 1.733 177.773 176.000 0.066 0.000 0.967 117 Q CA 0.848 56.689 55.803 0.064 0.000 0.863 117 Q CB -0.571 28.195 28.738 0.048 0.000 0.987 117 Q HN 0.485 nan 8.270 nan 0.000 0.557 118 D N 0.856 121.287 120.400 0.052 0.000 2.397 118 D HA -0.180 4.460 4.640 -0.000 0.000 0.219 118 D C 0.142 176.482 176.300 0.066 0.000 0.975 118 D CA 0.549 54.579 54.000 0.049 0.000 0.940 118 D CB -0.084 40.737 40.800 0.036 0.000 0.884 118 D HN 0.084 nan 8.370 nan 0.000 0.505 119 L N 1.727 123.005 121.223 0.092 0.000 2.257 119 L HA 0.298 4.638 4.340 -0.000 0.000 0.290 119 L C 0.282 177.249 176.870 0.161 0.000 1.044 119 L CA -0.364 54.561 54.840 0.141 0.000 0.810 119 L CB 1.288 43.452 42.059 0.175 0.000 1.193 119 L HN 0.040 nan 8.230 nan 0.000 0.425 120 T N 1.623 116.255 114.554 0.129 0.000 2.889 120 T HA 0.590 4.940 4.350 -0.000 0.000 0.278 120 T C -0.519 174.193 174.700 0.020 0.000 0.995 120 T CA -0.559 61.589 62.100 0.080 0.000 0.966 120 T CB 1.154 70.030 68.868 0.013 0.000 1.237 120 T HN 0.356 nan 8.240 nan 0.000 0.591 121 F N 2.084 121.848 119.950 -0.311 0.000 2.445 121 F HA 0.571 5.098 4.527 -0.000 0.000 0.348 121 F C -0.716 174.853 175.800 -0.385 0.000 1.125 121 F CA -1.439 56.133 58.000 -0.712 0.000 0.983 121 F CB 1.035 39.511 39.000 -0.874 0.000 1.198 121 F HN 0.669 nan 8.300 nan 0.000 0.436 122 N N 4.759 122.911 118.700 -0.913 0.000 2.420 122 N HA 0.429 5.169 4.740 -0.000 0.000 0.249 122 N C 0.370 175.231 175.510 -1.082 0.000 1.033 122 N CA 0.390 52.968 53.050 -0.786 0.000 0.944 122 N CB 1.654 39.927 38.487 -0.358 0.000 1.113 122 N HN 0.748 nan 8.380 nan 0.000 0.502 123 A N 2.970 125.165 122.820 -1.041 0.000 1.935 123 A HA 0.148 4.468 4.320 -0.000 0.000 0.214 123 A C 1.604 179.039 177.584 -0.249 0.000 1.178 123 A CA 1.005 52.666 52.037 -0.627 0.000 0.640 123 A CB -0.737 18.073 19.000 -0.316 0.000 0.825 123 A HN 0.653 nan 8.150 nan 0.000 0.447 124 G N 0.787 109.456 108.800 -0.218 0.000 3.262 124 G HA2 0.285 4.245 3.960 -0.000 0.000 0.222 124 G HA3 0.285 4.245 3.960 -0.000 0.000 0.222 124 G C 0.556 175.399 174.900 -0.095 0.000 1.269 124 G CA 0.619 45.648 45.100 -0.118 0.000 1.032 124 G HN 0.647 nan 8.290 nan 0.000 0.502 125 S N -0.939 114.698 115.700 -0.105 0.000 2.651 125 S HA 0.571 5.041 4.470 -0.000 0.000 0.291 125 S C -0.434 174.157 174.600 -0.015 0.000 1.141 125 S CA -1.002 57.162 58.200 -0.059 0.000 1.027 125 S CB 2.214 65.375 63.200 -0.064 0.000 1.043 125 S HN 0.197 nan 8.310 nan 0.000 0.530 126 N N 1.615 120.315 118.700 0.001 0.000 2.599 126 N HA 0.313 5.053 4.740 -0.000 0.000 0.283 126 N C -2.784 172.738 175.510 0.020 0.000 1.160 126 N CA -0.873 52.187 53.050 0.016 0.000 0.869 126 N CB 1.285 39.779 38.487 0.010 0.000 1.448 126 N HN 0.673 nan 8.380 nan 0.000 0.535 127 P HA 0.326 nan 4.420 nan 0.000 0.272 127 P C -2.871 174.470 177.300 0.069 0.000 1.230 127 P CA -0.913 62.218 63.100 0.051 0.000 0.788 127 P CB 0.073 31.806 31.700 0.054 0.000 0.949 128 P HA 0.009 nan 4.420 nan 0.000 0.264 128 P C -0.031 177.395 177.300 0.211 0.000 1.179 128 P CA 0.638 63.831 63.100 0.155 0.000 0.763 128 P CB 0.296 32.136 31.700 0.235 0.000 0.806 129 S N 1.424 117.248 115.700 0.207 0.000 2.752 129 S HA 0.636 5.106 4.470 -0.000 0.000 0.284 129 S C -1.850 172.942 174.600 0.321 0.000 1.189 129 S CA -0.647 57.729 58.200 0.294 0.000 0.835 129 S CB 0.898 64.188 63.200 0.151 0.000 1.192 129 S HN 0.210 nan 8.310 nan 0.000 0.506 130 Y N 0.879 121.304 120.300 0.207 0.000 2.329 130 Y HA 0.533 5.083 4.550 -0.000 0.000 0.328 130 Y C 0.049 176.020 175.900 0.118 0.000 0.992 130 Y CA -0.430 57.802 58.100 0.219 0.000 1.151 130 Y CB 2.009 40.647 38.460 0.297 0.000 1.150 130 Y HN 0.682 nan 8.280 nan 0.000 0.450 131 Q N 1.452 121.330 119.800 0.131 0.000 2.226 131 Q HA 0.736 5.076 4.340 -0.000 0.000 0.256 131 Q C -0.588 175.467 176.000 0.091 0.000 0.962 131 Q CA -0.696 55.158 55.803 0.085 0.000 0.887 131 Q CB 2.339 31.087 28.738 0.016 0.000 1.282 131 Q HN 0.649 nan 8.270 nan 0.000 0.449 132 S N -0.651 115.091 115.700 0.070 0.000 2.794 132 S HA 0.321 4.791 4.470 -0.000 0.000 0.299 132 S C 0.513 175.135 174.600 0.036 0.000 1.179 132 S CA -0.406 57.830 58.200 0.060 0.000 0.838 132 S CB 1.366 64.609 63.200 0.071 0.000 1.206 132 S HN 0.627 nan 8.310 nan 0.000 0.523 133 S N 1.391 117.109 115.700 0.030 0.000 2.359 133 S HA -0.180 4.290 4.470 -0.000 0.000 0.222 133 S C 1.498 176.108 174.600 0.017 0.000 1.038 133 S CA 2.118 60.330 58.200 0.019 0.000 1.051 133 S CB -0.543 62.667 63.200 0.015 0.000 0.944 133 S HN 0.820 nan 8.310 nan 0.000 0.433 134 E N -0.167 120.044 120.200 0.019 0.000 2.453 134 E HA 0.166 4.516 4.350 -0.000 0.000 0.211 134 E C -0.618 175.994 176.600 0.021 0.000 0.897 134 E CA -0.167 56.242 56.400 0.016 0.000 1.063 134 E CB 0.115 29.821 29.700 0.010 0.000 1.080 134 E HN 0.223 nan 8.360 nan 0.000 0.512 135 D N 1.496 121.914 120.400 0.030 0.000 2.304 135 D HA 0.271 4.911 4.640 -0.000 0.000 0.247 135 D C -0.716 175.614 176.300 0.050 0.000 1.089 135 D CA -0.195 53.827 54.000 0.036 0.000 0.910 135 D CB 2.583 43.410 40.800 0.044 0.000 1.199 135 D HN -0.096 nan 8.370 nan 0.000 0.426 136 V N 3.536 123.477 119.914 0.044 0.000 2.488 136 V HA 0.318 4.438 4.120 -0.000 0.000 0.293 136 V C -0.050 176.074 176.094 0.050 0.000 1.027 136 V CA -0.599 61.734 62.300 0.055 0.000 0.862 136 V CB 1.439 33.283 31.823 0.036 0.000 1.008 136 V HN 0.370 nan 8.190 nan 0.000 0.428 137 I N 4.653 125.276 120.570 0.088 0.000 2.378 137 I HA 0.722 4.892 4.170 -0.000 0.000 0.291 137 I C 0.298 176.470 176.117 0.092 0.000 0.992 137 I CA 0.193 61.516 61.300 0.038 0.000 1.154 137 I CB 2.081 40.076 38.000 -0.009 0.000 1.315 137 I HN 0.622 nan 8.210 nan 0.000 0.448 138 T N 4.162 118.731 114.554 0.026 0.000 2.612 138 T HA 0.436 4.786 4.350 -0.000 0.000 0.296 138 T C 1.292 176.002 174.700 0.017 0.000 1.148 138 T CA -0.677 61.466 62.100 0.071 0.000 1.077 138 T CB 0.843 69.757 68.868 0.076 0.000 1.591 138 T HN 0.296 nan 8.240 nan 0.000 0.479 139 I N 1.084 121.681 120.570 0.045 0.000 3.365 139 I HA -0.324 3.846 4.170 -0.000 0.000 0.169 139 I C 2.292 178.406 176.117 -0.005 0.000 0.827 139 I CA 1.558 62.875 61.300 0.029 0.000 1.122 139 I CB -0.415 37.606 38.000 0.036 0.000 0.863 139 I HN 0.514 nan 8.210 nan 0.000 0.331 140 K N 1.370 121.768 120.400 -0.003 0.000 2.442 140 K HA -0.016 4.304 4.320 -0.000 0.000 0.198 140 K C 0.813 177.393 176.600 -0.033 0.000 1.042 140 K CA 0.505 56.783 56.287 -0.014 0.000 0.958 140 K CB -0.770 31.727 32.500 -0.005 0.000 0.766 140 K HN 0.608 nan 8.250 nan 0.000 0.474 141 S N 1.593 117.264 115.700 -0.048 0.000 2.558 141 S HA 0.066 4.536 4.470 -0.000 0.000 0.293 141 S C 0.159 174.704 174.600 -0.093 0.000 1.292 141 S CA -0.386 57.774 58.200 -0.067 0.000 1.063 141 S CB 0.591 63.744 63.200 -0.078 0.000 0.831 141 S HN 0.109 nan 8.310 nan 0.000 0.499 142 R N 1.894 122.352 120.500 -0.070 0.000 2.254 142 R HA 0.582 4.922 4.340 -0.000 0.000 0.318 142 R C -0.308 175.947 176.300 -0.076 0.000 1.031 142 R CA -0.248 55.813 56.100 -0.065 0.000 0.905 142 R CB 0.534 30.812 30.300 -0.037 0.000 1.050 142 R HN 0.642 nan 8.270 nan 0.000 0.456 143 I N 1.434 121.954 120.570 -0.084 0.000 2.957 143 I HA 0.478 4.648 4.170 -0.000 0.000 0.310 143 I C -0.133 175.977 176.117 -0.011 0.000 1.063 143 I CA -1.213 60.046 61.300 -0.069 0.000 1.033 143 I CB 2.241 40.157 38.000 -0.140 0.000 1.230 143 I HN 0.407 nan 8.210 nan 0.000 0.447 144 R N 2.849 123.360 120.500 0.018 0.000 2.435 144 R HA 0.691 5.031 4.340 -0.000 0.000 0.308 144 R C -1.974 174.364 176.300 0.064 0.000 0.975 144 R CA -0.366 55.759 56.100 0.042 0.000 0.867 144 R CB 1.472 31.798 30.300 0.043 0.000 1.171 144 R HN 0.489 nan 8.270 nan 0.000 0.470 145 V N 3.657 123.616 119.914 0.075 0.000 2.769 145 V HA 0.414 4.534 4.120 -0.000 0.000 0.312 145 V C -0.339 175.801 176.094 0.076 0.000 1.058 145 V CA -0.899 61.452 62.300 0.085 0.000 0.952 145 V CB 1.922 33.807 31.823 0.104 0.000 1.019 145 V HN 0.671 nan 8.190 nan 0.000 0.445 146 K N 3.297 123.736 120.400 0.065 0.000 2.367 146 K HA 0.509 4.829 4.320 -0.000 0.000 0.263 146 K C -0.763 175.870 176.600 0.056 0.000 1.000 146 K CA -0.542 55.781 56.287 0.060 0.000 0.891 146 K CB 0.729 33.260 32.500 0.050 0.000 1.117 146 K HN 0.644 nan 8.250 nan 0.000 0.443 147 I N 5.235 125.848 120.570 0.071 0.000 2.576 147 I HA -0.063 4.107 4.170 -0.000 0.000 0.288 147 I C 1.261 177.413 176.117 0.059 0.000 1.126 147 I CA 0.100 61.442 61.300 0.071 0.000 1.362 147 I CB 0.599 38.656 38.000 0.095 0.000 1.419 147 I HN 0.688 nan 8.210 nan 0.000 0.533 148 E N 4.776 124.999 120.200 0.039 0.000 2.230 148 E HA 0.114 4.464 4.350 -0.000 0.000 0.192 148 E C 0.907 177.528 176.600 0.035 0.000 0.987 148 E CA 0.223 56.642 56.400 0.031 0.000 0.841 148 E CB 0.525 30.231 29.700 0.011 0.000 0.783 148 E HN 0.808 nan 8.360 nan 0.000 0.481 149 G N -0.171 108.652 108.800 0.038 0.000 2.732 149 G HA2 0.395 4.355 3.960 -0.000 0.000 0.296 149 G HA3 0.395 4.355 3.960 -0.000 0.000 0.296 149 G C -1.178 173.746 174.900 0.039 0.000 1.448 149 G CA -0.574 44.548 45.100 0.037 0.000 0.911 149 G HN 0.041 nan 8.290 nan 0.000 0.528 150 C N 0.421 119.736 119.300 0.025 0.000 2.454 150 C HA 0.836 5.296 4.460 -0.000 0.000 0.336 150 C C -0.158 174.841 174.990 0.015 0.000 1.189 150 C CA -0.445 58.580 59.018 0.011 0.000 1.877 150 C CB 0.667 28.383 27.740 -0.041 0.000 2.348 150 C HN 0.604 nan 8.230 nan 0.000 0.508 151 I N 2.317 122.906 120.570 0.031 0.000 2.529 151 I HA 0.280 4.450 4.170 -0.000 0.000 0.284 151 I C 0.161 176.302 176.117 0.040 0.000 1.088 151 I CA 0.059 61.386 61.300 0.044 0.000 1.062 151 I CB 1.533 39.585 38.000 0.086 0.000 1.218 151 I HN 0.685 nan 8.210 nan 0.000 0.442 152 S N 5.359 121.062 115.700 0.006 0.000 2.584 152 S HA 0.610 5.080 4.470 -0.000 0.000 0.273 152 S C -0.520 174.092 174.600 0.021 0.000 1.311 152 S CA -0.368 57.827 58.200 -0.009 0.000 1.034 152 S CB 1.828 65.007 63.200 -0.035 0.000 0.939 152 S HN 0.746 nan 8.310 nan 0.000 0.513 153 Q N 2.520 122.328 119.800 0.014 0.000 2.364 153 Q HA 0.414 4.754 4.340 -0.000 0.000 0.257 153 Q C 0.029 176.036 176.000 0.012 0.000 0.956 153 Q CA -0.672 55.156 55.803 0.040 0.000 0.924 153 Q CB 1.419 30.232 28.738 0.125 0.000 1.413 153 Q HN 0.754 nan 8.270 nan 0.000 0.418 154 V N 1.872 121.788 119.914 0.003 0.000 0.686 154 V HA -0.460 3.660 4.120 -0.000 0.000 0.092 154 V C 0.696 176.761 176.094 -0.048 0.000 0.859 154 V CA 2.499 64.791 62.300 -0.013 0.000 3.114 154 V CB -1.852 29.975 31.823 0.006 0.000 0.237 154 V HN 1.077 nan 8.190 nan 0.000 0.175 155 S N 0.624 116.291 115.700 -0.056 0.000 2.457 155 S HA 0.692 5.162 4.470 -0.000 0.000 0.237 155 S C -0.326 174.174 174.600 -0.167 0.000 1.213 155 S CA 0.379 58.509 58.200 -0.117 0.000 1.218 155 S CB 0.633 63.784 63.200 -0.081 0.000 0.922 155 S HN 1.832 nan 8.310 nan 0.000 0.488 156 S N 0.316 115.916 115.700 -0.167 0.000 2.683 156 S HA 0.739 5.209 4.470 -0.000 0.000 0.269 156 S C -1.525 172.999 174.600 -0.126 0.000 1.165 156 S CA -1.085 57.027 58.200 -0.146 0.000 0.840 156 S CB 0.506 63.648 63.200 -0.097 0.000 1.169 156 S HN 0.371 nan 8.310 nan 0.000 0.490 157 I N 1.884 122.367 120.570 -0.146 0.000 2.637 157 I HA 0.358 4.528 4.170 -0.000 0.000 0.285 157 I C -1.012 174.913 176.117 -0.320 0.000 1.222 157 I CA -0.456 60.753 61.300 -0.151 0.000 1.067 157 I CB 1.706 39.734 38.000 0.047 0.000 1.279 157 I HN 0.684 nan 8.210 nan 0.000 0.441 158 H N 4.286 123.402 119.070 0.077 0.000 2.649 158 H HA 0.924 5.480 4.556 -0.000 0.000 0.337 158 H C -0.286 175.081 175.328 0.066 0.000 1.282 158 H CA -1.039 55.057 56.048 0.080 0.000 1.333 158 H CB 2.324 32.133 29.762 0.078 0.000 1.787 158 H HN 0.676 nan 8.280 nan 0.000 0.632 159 A N 0.637 123.591 122.820 0.222 0.000 2.581 159 A HA 0.395 4.715 4.320 -0.000 0.000 0.294 159 A C -1.337 176.330 177.584 0.137 0.000 1.035 159 A CA -0.704 51.417 52.037 0.140 0.000 0.684 159 A CB 0.646 19.696 19.000 0.082 0.000 1.282 159 A HN 0.497 nan 8.150 nan 0.000 0.417 160 I N 1.173 121.794 120.570 0.085 0.000 2.428 160 I HA 0.650 4.820 4.170 -0.000 0.000 0.296 160 I C 0.814 176.931 176.117 -0.000 0.000 0.985 160 I CA -0.397 60.916 61.300 0.022 0.000 1.260 160 I CB 1.943 39.938 38.000 -0.009 0.000 1.389 160 I HN 0.834 nan 8.210 nan 0.000 0.484 161 G N 2.877 111.651 108.800 -0.043 0.000 2.612 161 G HA2 0.620 4.580 3.960 -0.000 0.000 0.298 161 G HA3 0.620 4.580 3.960 -0.000 0.000 0.298 161 G C -1.088 173.772 174.900 -0.067 0.000 1.336 161 G CA -0.489 44.600 45.100 -0.018 0.000 0.953 161 G HN 0.652 nan 8.290 nan 0.000 0.482 162 S N -0.810 114.871 115.700 -0.032 0.000 2.621 162 S HA 0.692 5.162 4.470 -0.000 0.000 0.302 162 S C 0.420 175.021 174.600 0.002 0.000 1.093 162 S CA -0.771 57.403 58.200 -0.044 0.000 1.017 162 S CB 1.625 64.806 63.200 -0.031 0.000 1.077 162 S HN 1.147 nan 8.310 nan 0.000 0.517 163 I N -2.453 118.118 120.570 0.001 0.000 3.621 163 I HA 0.473 4.643 4.170 -0.000 0.000 0.325 163 I C 0.707 176.839 176.117 0.025 0.000 1.554 163 I CA -0.458 60.867 61.300 0.041 0.000 1.053 163 I CB 0.165 38.222 38.000 0.094 0.000 1.302 163 I HN 0.615 nan 8.210 nan 0.000 0.518 164 K N 1.247 121.652 120.400 0.010 0.000 2.374 164 K HA 0.220 4.540 4.320 -0.000 0.000 0.196 164 K C 0.479 177.086 176.600 0.012 0.000 1.023 164 K CA 0.061 56.353 56.287 0.008 0.000 1.103 164 K CB 0.607 33.107 32.500 -0.000 0.000 0.848 164 K HN 0.344 nan 8.250 nan 0.000 0.528 165 E N 0.731 120.945 120.200 0.022 0.000 2.700 165 E HA 0.118 4.468 4.350 -0.000 0.000 0.253 165 E C -0.586 176.028 176.600 0.023 0.000 1.175 165 E CA -0.268 56.151 56.400 0.032 0.000 1.010 165 E CB 0.494 30.226 29.700 0.053 0.000 1.284 165 E HN 0.111 nan 8.360 nan 0.000 0.557 166 D N -1.383 119.042 120.400 0.040 0.000 2.388 166 D HA 0.202 4.842 4.640 -0.000 0.000 0.254 166 D C -0.525 175.821 176.300 0.076 0.000 1.111 166 D CA -0.185 53.786 54.000 -0.048 0.000 0.993 166 D CB 0.182 40.902 40.800 -0.133 0.000 1.118 166 D HN 0.381 nan 8.370 nan 0.000 0.502 167 Y N -1.632 118.675 120.300 0.012 0.000 4.236 167 Y HA -0.248 4.302 4.550 -0.000 0.000 0.220 167 Y C -0.316 175.592 175.900 0.013 0.000 1.115 167 Y CA 0.101 58.207 58.100 0.010 0.000 1.811 167 Y CB -1.604 36.861 38.460 0.007 0.000 1.581 167 Y HN 0.192 nan 8.280 nan 0.000 0.643 168 L N -0.567 120.711 121.223 0.092 0.000 2.362 168 L HA 0.842 5.182 4.340 -0.000 0.000 0.271 168 L C 0.732 177.629 176.870 0.046 0.000 1.002 168 L CA 0.047 54.931 54.840 0.074 0.000 0.818 168 L CB 2.067 44.167 42.059 0.069 0.000 1.298 168 L HN 0.294 nan 8.230 nan 0.000 0.420 169 G N 1.220 110.050 108.800 0.049 0.000 2.334 169 G HA2 0.317 4.277 3.960 -0.000 0.000 0.249 169 G HA3 0.317 4.277 3.960 -0.000 0.000 0.249 169 G C -1.307 173.604 174.900 0.019 0.000 1.327 169 G CA -0.108 45.016 45.100 0.039 0.000 0.979 169 G HN 0.821 nan 8.290 nan 0.000 0.471 170 A N -0.748 122.075 122.820 0.005 0.000 2.267 170 A HA 0.874 5.194 4.320 -0.000 0.000 0.271 170 A C 0.430 178.013 177.584 -0.001 0.000 1.131 170 A CA 0.537 52.565 52.037 -0.015 0.000 0.818 170 A CB -0.078 18.910 19.000 -0.021 0.000 1.118 170 A HN 1.472 nan 8.150 nan 0.000 0.501 171 I N 0.000 120.566 120.570 -0.007 0.000 2.984 171 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 171 I CA 0.000 61.301 61.300 0.001 0.000 1.566 171 I CB 0.000 38.001 38.000 0.002 0.000 1.214 171 I HN 0.000 nan 8.210 nan 0.000 0.494