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 2b8k_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 0.009 0.000 1.140 1 M CA 0.000 55.284 55.300 -0.027 0.000 0.988 1 M CB 0.000 32.773 32.600 0.289 0.000 1.302 2 F N 1.801 121.679 119.950 -0.120 0.000 2.459 2 F HA 0.539 5.066 4.527 -0.001 0.000 0.346 2 F C 0.199 175.876 175.800 -0.205 0.000 1.128 2 F CA 0.412 58.458 58.000 0.075 0.000 1.268 2 F CB 0.218 39.231 39.000 0.022 0.000 1.161 2 F HN -0.051 nan 8.300 nan 0.000 0.583 3 F N 1.611 121.745 119.950 0.307 0.000 2.654 3 F HA 0.627 5.154 4.527 -0.001 0.000 0.334 3 F C -0.318 175.574 175.800 0.152 0.000 1.078 3 F CA -0.955 57.161 58.000 0.195 0.000 0.986 3 F CB 1.377 40.467 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 -0.001 0.000 0.275 4 I C -0.869 175.337 176.117 0.148 0.000 1.108 4 I CA -0.555 60.855 61.300 0.183 0.000 1.120 4 I CB 1.140 39.214 38.000 0.124 0.000 1.249 4 I HN 0.313 nan 8.210 nan 0.000 0.500 5 K N 3.753 124.223 120.400 0.117 0.000 2.110 5 K HA 0.329 4.649 4.320 -0.001 0.000 0.263 5 K C -0.560 176.033 176.600 -0.013 0.000 0.975 5 K CA -0.350 55.979 56.287 0.071 0.000 0.895 5 K CB 0.951 33.508 32.500 0.095 0.000 1.060 5 K HN 0.219 nan 8.250 nan 0.000 0.448 6 D N 4.618 125.018 120.400 -0.001 0.000 2.380 6 D HA 0.198 4.838 4.640 -0.001 0.000 0.230 6 D C -0.152 176.127 176.300 -0.035 0.000 1.154 6 D CA -0.014 53.962 54.000 -0.041 0.000 0.859 6 D CB 0.457 41.261 40.800 0.008 0.000 1.045 6 D HN 0.360 nan 8.370 nan 0.000 0.495 7 L N 0.803 121.917 121.223 -0.181 0.000 2.341 7 L HA 0.623 4.963 4.340 -0.001 0.000 0.267 7 L C 0.508 177.520 176.870 0.237 0.000 1.022 7 L CA -0.853 53.951 54.840 -0.060 0.000 0.844 7 L CB 1.442 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 0.236 116.152 115.700 0.361 0.000 2.547 8 S HA 0.769 5.239 4.470 -0.001 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 65.487 63.200 0.127 0.000 1.118 8 S HN 0.536 nan 8.310 nan 0.000 0.461 9 L N 0.895 122.084 121.223 -0.055 0.000 2.409 9 L HA 0.812 5.152 4.340 -0.001 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 44.121 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 5.351 4.740 -0.001 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 4.489 4.170 -0.001 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 1.860 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 7.130 121.750 114.554 0.109 0.000 2.733 12 T HA 0.418 4.767 4.350 -0.001 0.000 0.294 12 T C -0.279 174.507 174.700 0.143 0.000 0.956 12 T CA -0.279 61.878 62.100 0.096 0.000 0.987 12 T CB 0.699 69.598 68.868 0.053 0.000 0.920 12 T HN 0.325 nan 8.240 nan 0.000 0.470 13 L N 4.037 125.370 121.223 0.183 0.000 2.296 13 L HA 0.433 4.773 4.340 -0.001 0.000 0.286 13 L C 0.138 177.130 176.870 0.204 0.000 1.023 13 L CA -0.978 53.979 54.840 0.194 0.000 0.812 13 L CB 0.987 43.195 42.059 0.248 0.000 1.223 13 L HN 0.712 nan 8.230 nan 0.000 0.421 14 H N 6.407 125.413 119.070 -0.106 0.000 2.790 14 H HA 0.156 4.712 4.556 -0.001 0.000 0.358 14 H C -2.007 173.329 175.328 0.013 0.000 1.103 14 H CA -1.214 54.736 56.048 -0.163 0.000 1.426 14 H CB 1.197 30.694 29.762 -0.441 0.000 1.424 14 H HN 0.358 nan 8.280 nan 0.000 0.599 15 P HA -0.228 nan 4.420 nan 0.000 0.216 15 P C 1.724 178.801 177.300 -0.372 0.000 1.150 15 P CA 1.876 64.511 63.100 -0.774 0.000 0.843 15 P CB 0.069 31.188 31.700 -0.967 0.000 0.787 16 S N -0.684 114.598 115.700 -0.697 0.000 2.412 16 S HA -0.241 4.229 4.470 -0.001 0.000 0.246 16 S C 1.394 176.091 174.600 0.161 0.000 1.073 16 S CA 1.618 59.695 58.200 -0.206 0.000 1.186 16 S CB -1.251 61.899 63.200 -0.082 0.000 1.084 16 S HN 0.168 nan 8.310 nan 0.000 0.434 17 F N 0.015 119.987 119.950 0.038 0.000 2.754 17 F HA 0.186 4.713 4.527 -0.001 0.000 0.303 17 F C 0.484 176.330 175.800 0.078 0.000 1.196 17 F CA -0.624 57.359 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 1.665 121.650 119.950 0.058 0.000 2.712 18 F HA 0.133 4.660 4.527 -0.000 0.000 0.297 18 F C 1.760 177.590 175.800 0.050 0.000 1.278 18 F CA -0.729 57.301 58.000 0.049 0.000 1.441 18 F CB -1.240 37.761 39.000 0.001 0.000 1.063 18 F HN -0.084 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 3.950 3.960 -0.001 0.000 0.287 19 G HA3 -0.009 3.950 3.960 -0.001 0.000 0.287 19 G C -0.841 174.104 174.900 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 0.554 177.867 177.300 0.021 0.000 1.154 20 P CA 0.452 63.573 63.100 0.034 0.000 0.837 20 P CB 0.611 32.330 31.700 0.031 0.000 0.815 21 R N 0.342 120.856 120.500 0.022 0.000 2.423 21 R HA 0.355 4.694 4.340 -0.001 0.000 0.293 21 R C 0.750 177.063 176.300 0.022 0.000 1.196 21 R CA -0.239 55.871 56.100 0.015 0.000 1.262 21 R CB 0.463 30.775 30.300 0.019 0.000 1.116 21 R HN 0.242 nan 8.270 nan 0.000 0.566 22 M N 1.498 121.093 119.600 -0.009 0.000 2.556 22 M HA -0.003 4.476 4.480 -0.001 0.000 0.259 22 M C 1.844 178.107 176.300 -0.061 0.000 1.175 22 M CA 1.178 56.460 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 0.336 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 -0.347 3.972 4.320 -0.001 0.000 0.214 23 K C 1.951 178.502 176.600 -0.081 0.000 1.052 23 K CA 2.597 58.802 56.287 -0.136 0.000 0.932 23 K CB -0.242 32.202 32.500 -0.093 0.000 0.716 23 K HN 0.340 nan 8.250 nan 0.000 0.455 24 Q N -0.260 119.530 119.800 -0.018 0.000 2.014 24 Q HA -0.250 4.090 4.340 -0.001 0.000 0.207 24 Q C 1.955 177.952 176.000 -0.005 0.000 0.993 24 Q CA 2.307 58.119 55.803 0.015 0.000 0.850 24 Q CB -0.664 28.095 28.738 0.034 0.000 0.916 24 Q HN 0.529 nan 8.270 nan 0.000 0.417 25 Y N 0.096 120.352 120.300 -0.073 0.000 2.128 25 Y HA -0.256 4.293 4.550 -0.001 0.000 0.284 25 Y C 1.781 177.637 175.900 -0.073 0.000 1.154 25 Y CA 1.830 59.885 58.100 -0.076 0.000 1.149 25 Y CB -0.208 38.207 38.460 -0.076 0.000 0.976 25 Y HN 0.168 nan 8.280 nan 0.000 0.505 26 L N 0.168 121.421 121.223 0.049 0.000 1.934 26 L HA -0.380 3.959 4.340 -0.001 0.000 0.227 26 L C 2.482 179.244 176.870 -0.181 0.000 1.084 26 L CA 2.259 57.060 54.840 -0.065 0.000 0.790 26 L CB -0.843 41.087 42.059 -0.213 0.000 0.896 26 L HN 0.210 nan 8.230 nan 0.000 0.437 27 K N -0.661 119.611 120.400 -0.212 0.000 2.044 27 K HA -0.287 4.032 4.320 -0.001 0.000 0.224 27 K C 1.873 178.330 176.600 -0.239 0.000 1.056 27 K CA 2.610 58.731 56.287 -0.277 0.000 0.962 27 K CB -0.783 31.507 32.500 -0.350 0.000 0.730 27 K HN 0.396 nan 8.250 nan 0.000 0.453 28 T N 0.901 115.327 114.554 -0.214 0.000 2.685 28 T HA -0.227 4.123 4.350 -0.001 0.000 0.268 28 T C 1.837 176.363 174.700 -0.291 0.000 1.034 28 T CA 1.915 63.874 62.100 -0.234 0.000 1.149 28 T CB -0.158 68.509 68.868 -0.335 0.000 0.860 28 T HN 0.297 nan 8.240 nan 0.000 0.449 29 K N 0.180 120.355 120.400 -0.375 0.000 2.296 29 K HA 0.078 4.398 4.320 -0.001 0.000 0.200 29 K C 2.095 178.601 176.600 -0.157 0.000 1.048 29 K CA 0.278 56.415 56.287 -0.250 0.000 0.966 29 K CB -0.198 32.218 32.500 -0.141 0.000 0.754 29 K HN 0.168 nan 8.250 nan 0.000 0.466 30 L N 1.311 122.422 121.223 -0.186 0.000 1.970 30 L HA -0.174 4.166 4.340 -0.001 0.000 0.212 30 L C 1.668 178.437 176.870 -0.167 0.000 1.071 30 L CA 1.770 56.482 54.840 -0.214 0.000 0.751 30 L CB -0.445 41.442 42.059 -0.287 0.000 0.889 30 L HN 0.175 nan 8.230 nan 0.000 0.432 31 L N -0.739 120.402 121.223 -0.136 0.000 2.349 31 L HA -0.194 4.145 4.340 -0.001 0.000 0.220 31 L C 2.315 179.154 176.870 -0.052 0.000 1.130 31 L CA 1.152 55.952 54.840 -0.067 0.000 0.791 31 L CB -0.834 41.209 42.059 -0.028 0.000 0.918 31 L HN 0.481 nan 8.230 nan 0.000 0.444 32 E N 0.325 120.480 120.200 -0.075 0.000 2.102 32 E HA -0.092 4.258 4.350 -0.001 0.000 0.190 32 E C 0.934 177.510 176.600 -0.040 0.000 0.971 32 E CA 0.470 56.840 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 0.503 120.671 120.200 -0.053 0.000 2.336 33 E HA 0.074 4.424 4.350 -0.001 0.000 0.214 33 E C 0.048 176.614 176.600 -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 -0.684 119.206 119.914 -0.040 0.000 4.655 34 V HA -0.059 4.061 4.120 -0.001 0.000 0.145 34 V C -0.080 176.027 176.094 0.022 0.000 1.292 34 V CA -0.296 61.998 62.300 -0.010 0.000 1.119 34 V CB 0.390 32.212 31.823 -0.002 0.000 1.286 34 V HN 0.156 nan 8.190 nan 0.000 0.626 35 E N 1.998 122.219 120.200 0.036 0.000 2.406 35 E HA 0.335 4.685 4.350 -0.001 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 -0.241 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 2.732 111.553 108.800 0.036 0.000 2.175 36 G HA2 -0.261 3.699 3.960 -0.001 0.000 0.182 36 G HA3 -0.261 3.699 3.960 -0.001 0.000 0.182 36 G C 0.393 175.261 174.900 -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 5.205 4.470 -0.001 0.000 0.265 37 S C 0.143 174.621 174.600 -0.204 0.000 1.225 37 S CA 0.079 58.216 58.200 -0.104 0.000 0.986 37 S CB 2.251 65.409 63.200 -0.070 0.000 1.008 37 S HN 1.349 nan 8.310 nan 0.000 0.565 38 C N 0.931 120.107 119.300 -0.206 0.000 2.931 38 C HA 0.762 5.222 4.460 -0.001 0.000 0.370 38 C C -0.684 174.220 174.990 -0.144 0.000 1.071 38 C CA -0.175 58.672 59.018 -0.285 0.000 1.266 38 C CB 0.881 28.318 27.740 -0.505 0.000 1.691 38 C HN 1.130 nan 8.230 nan 0.000 0.511 39 T N 1.961 116.470 114.554 -0.075 0.000 2.864 39 T HA 0.492 4.841 4.350 -0.001 0.000 0.299 39 T C 0.914 175.607 174.700 -0.011 0.000 1.166 39 T CA 0.078 62.183 62.100 0.007 0.000 1.007 39 T CB 1.693 70.653 68.868 0.154 0.000 1.219 39 T HN 0.818 nan 8.240 nan 0.000 0.506 40 G N -0.091 108.697 108.800 -0.020 0.000 2.551 40 G HA2 -0.013 3.947 3.960 -0.001 0.000 0.216 40 G HA3 -0.013 3.947 3.960 -0.001 0.000 0.216 40 G C 1.053 175.878 174.900 -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 -0.908 119.447 120.400 -0.076 0.000 2.379 41 K HA 0.247 4.567 4.320 -0.001 0.000 0.194 41 K C 0.869 177.098 176.600 -0.618 0.000 1.031 41 K CA 0.228 56.347 56.287 -0.280 0.000 1.037 41 K CB 0.142 32.513 32.500 -0.214 0.000 0.824 41 K HN 0.377 nan 8.250 nan 0.000 0.516 42 F N -0.992 118.887 119.950 -0.118 0.000 2.784 42 F HA 0.225 4.752 4.527 -0.001 0.000 0.316 42 F C 1.311 177.044 175.800 -0.112 0.000 1.026 42 F CA 0.295 58.229 58.000 -0.109 0.000 1.188 42 F CB 0.969 39.930 39.000 -0.065 0.000 0.999 42 F HN 0.100 nan 8.300 nan 0.000 0.605 43 G N 0.304 109.126 108.800 0.037 0.000 2.545 43 G HA2 -0.258 3.701 3.960 -0.001 0.000 0.240 43 G HA3 -0.258 3.701 3.960 -0.001 0.000 0.240 43 G C -1.171 173.806 174.900 0.128 0.000 1.172 43 G CA -0.551 44.561 45.100 0.020 0.000 0.949 43 G HN 0.006 nan 8.290 nan 0.000 0.574 44 Y N 0.753 121.028 120.300 -0.042 0.000 2.342 44 Y HA 0.616 5.166 4.550 -0.001 0.000 0.338 44 Y C 0.726 176.670 175.900 0.073 0.000 0.965 44 Y CA -1.077 57.044 58.100 0.035 0.000 1.159 44 Y CB 1.363 39.885 38.460 0.103 0.000 1.157 44 Y HN 0.384 nan 8.280 nan 0.000 0.486 45 I N 6.034 126.689 120.570 0.141 0.000 2.322 45 I HA 0.050 4.220 4.170 -0.001 0.000 0.292 45 I C 0.641 176.843 176.117 0.143 0.000 1.060 45 I CA 0.580 61.955 61.300 0.124 0.000 1.309 45 I CB 0.656 38.702 38.000 0.077 0.000 1.415 45 I HN 0.810 nan 8.210 nan 0.000 0.492 46 L N 5.654 126.973 121.223 0.160 0.000 2.362 46 L HA 0.210 4.550 4.340 -0.001 0.000 0.204 46 L C 0.545 177.490 176.870 0.124 0.000 1.060 46 L CA 0.633 55.564 54.840 0.152 0.000 0.827 46 L CB 0.517 42.670 42.059 0.157 0.000 1.027 46 L HN 0.571 nan 8.230 nan 0.000 0.474 47 C N 0.126 119.500 119.300 0.123 0.000 2.931 47 C HA 0.483 4.942 4.460 -0.001 0.000 0.370 47 C C -0.556 174.502 174.990 0.113 0.000 1.071 47 C CA -0.915 58.171 59.018 0.113 0.000 1.266 47 C CB 1.069 28.872 27.740 0.106 0.000 1.691 47 C HN -0.020 nan 8.230 nan 0.000 0.511 48 V N 7.219 127.210 119.914 0.128 0.000 2.455 48 V HA 0.314 4.433 4.120 -0.001 0.000 0.273 48 V C 0.556 176.723 176.094 0.121 0.000 1.045 48 V CA -0.053 62.334 62.300 0.146 0.000 0.976 48 V CB 0.606 32.536 31.823 0.178 0.000 0.993 48 V HN 0.736 nan 8.190 nan 0.000 0.475 49 L N 2.560 123.839 121.223 0.094 0.000 2.469 49 L HA 0.483 4.822 4.340 -0.001 0.000 0.253 49 L C 1.057 177.984 176.870 0.096 0.000 1.143 49 L CA -0.696 54.196 54.840 0.088 0.000 0.804 49 L CB 0.102 42.198 42.059 0.062 0.000 1.214 49 L HN 0.631 nan 8.230 nan 0.000 0.476 50 D N -0.044 120.413 120.400 0.095 0.000 2.720 50 D HA -0.306 4.333 4.640 -0.001 0.000 0.229 50 D C 0.931 177.313 176.300 0.136 0.000 1.198 50 D CA 0.773 54.833 54.000 0.100 0.000 0.639 50 D CB -0.450 40.391 40.800 0.068 0.000 1.003 50 D HN 0.677 nan 8.370 nan 0.000 0.411 51 Y N 0.192 120.510 120.300 0.030 0.000 2.133 51 Y HA -0.363 4.187 4.550 -0.001 0.000 0.279 51 Y C 1.965 177.872 175.900 0.012 0.000 1.209 51 Y CA 2.563 60.676 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 0.357 0.000 2.088 52 D HA -0.218 4.421 4.640 -0.001 0.000 0.196 52 D C 0.659 177.009 176.300 0.083 0.000 0.983 52 D CA 1.617 55.764 54.000 0.246 0.000 0.846 52 D CB -0.598 40.301 40.800 0.165 0.000 0.992 52 D HN 0.562 nan 8.370 nan 0.000 0.448 53 N N 0.583 119.319 118.700 0.060 0.000 2.585 53 N HA -0.006 4.733 4.740 -0.001 0.000 0.213 53 N C -0.086 175.428 175.510 0.007 0.000 1.385 53 N CA -0.383 52.684 53.050 0.029 0.000 0.871 53 N CB -0.017 38.490 38.487 0.033 0.000 1.154 53 N HN 0.316 nan 8.380 nan 0.000 0.474 54 I N 0.800 121.351 120.570 -0.031 0.000 2.587 54 I HA -0.057 4.112 4.170 -0.001 0.000 0.284 54 I C 0.721 176.812 176.117 -0.043 0.000 1.134 54 I CA 0.083 61.352 61.300 -0.052 0.000 1.410 54 I CB 0.251 38.160 38.000 -0.151 0.000 1.392 54 I HN 0.045 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 0.176 4.816 4.640 -0.001 0.000 0.255 55 D C 0.763 177.050 176.300 -0.022 0.000 1.187 55 D CA 0.183 54.180 54.000 -0.005 0.000 0.875 55 D CB 1.172 41.984 40.800 0.021 0.000 1.136 55 D HN 0.404 nan 8.370 nan 0.000 0.469 56 I N 2.002 122.552 120.570 -0.033 0.000 3.339 56 I HA -0.023 4.147 4.170 -0.001 0.000 0.285 56 I C 1.040 177.184 176.117 0.045 0.000 1.201 56 I CA -0.077 61.196 61.300 -0.045 0.000 1.434 56 I CB -0.016 37.895 38.000 -0.148 0.000 1.152 56 I HN 0.452 nan 8.210 nan 0.000 0.443 57 Q N 0.671 120.498 119.800 0.046 0.000 0.459 57 Q HA -0.164 4.176 4.340 -0.001 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 -0.468 28.319 28.738 0.082 0.000 5.515 57 Q HN 0.364 nan 8.270 nan 0.000 0.317 58 R N -0.072 120.504 120.500 0.128 0.000 2.312 58 R HA 0.530 4.870 4.340 -0.001 0.000 0.311 58 R C 0.067 176.443 176.300 0.127 0.000 1.004 58 R CA 0.303 56.493 56.100 0.151 0.000 0.902 58 R CB 1.298 31.643 30.300 0.075 0.000 1.073 58 R HN 0.522 nan 8.270 nan 0.000 0.457 59 G N 1.979 110.838 108.800 0.098 0.000 2.425 59 G HA2 0.359 4.318 3.960 -0.001 0.000 0.302 59 G HA3 0.359 4.318 3.960 -0.001 0.000 0.302 59 G C -0.615 174.037 174.900 -0.412 0.000 1.159 59 G CA -0.782 43.990 45.100 -0.546 0.000 0.865 59 G HN 0.615 nan 8.290 nan 0.000 0.515 60 R N 0.709 121.005 120.500 -0.339 0.000 2.598 60 R HA 0.614 4.954 4.340 -0.001 0.000 0.279 60 R C -0.552 175.638 176.300 -0.183 0.000 0.984 60 R CA -0.870 55.118 56.100 -0.186 0.000 0.999 60 R CB 1.417 31.651 30.300 -0.110 0.000 1.114 60 R HN 0.331 nan 8.270 nan 0.000 0.493 61 I N 3.951 124.470 120.570 -0.085 0.000 2.395 61 I HA 0.096 4.266 4.170 -0.001 0.000 0.289 61 I C 1.032 177.123 176.117 -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 0.488 nan 8.210 nan 0.000 0.507 62 L N 7.436 128.637 121.223 -0.038 0.000 2.247 62 L HA 0.079 4.419 4.340 -0.001 0.000 0.174 62 L C -1.390 175.462 176.870 -0.030 0.000 0.990 62 L CA -0.199 54.621 54.840 -0.033 0.000 0.956 62 L CB -0.386 41.659 42.059 -0.023 0.000 1.315 62 L HN 0.559 nan 8.230 nan 0.000 0.522 63 P HA 0.187 nan 4.420 nan 0.000 0.379 63 P C 0.179 177.463 177.300 -0.026 0.000 1.415 63 P CA 0.028 63.112 63.100 -0.027 0.000 1.586 63 P CB 1.403 33.089 31.700 -0.024 0.000 1.708 64 T N -1.004 113.535 114.554 -0.025 0.000 3.075 64 T HA 0.122 4.472 4.350 -0.001 0.000 0.251 64 T C 0.404 175.087 174.700 -0.027 0.000 0.979 64 T CA 0.510 62.596 62.100 -0.024 0.000 1.033 64 T CB 0.364 69.221 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 0.416 5.055 4.640 -0.001 0.000 0.254 65 D C 0.824 177.095 176.300 -0.048 0.000 1.089 65 D CA -0.566 53.418 54.000 -0.026 0.000 1.050 65 D CB 1.488 42.290 40.800 0.002 0.000 1.221 65 D HN 0.169 nan 8.370 nan 0.000 0.589 66 G N -0.593 108.154 108.800 -0.088 0.000 2.880 66 G HA2 -0.019 3.941 3.960 -0.001 0.000 0.209 66 G HA3 -0.019 3.941 3.960 -0.001 0.000 0.209 66 G C 0.434 175.276 174.900 -0.097 0.000 1.157 66 G CA -0.201 44.801 45.100 -0.163 0.000 0.779 66 G HN 0.401 nan 8.290 nan 0.000 0.539 67 S N 0.566 116.269 115.700 0.006 0.000 2.599 67 S HA 0.358 4.827 4.470 -0.001 0.000 0.303 67 S C 0.597 175.274 174.600 0.127 0.000 1.267 67 S CA 0.305 58.576 58.200 0.119 0.000 1.055 67 S CB 0.856 64.112 63.200 0.093 0.000 0.790 67 S HN 0.640 nan 8.310 nan 0.000 0.500 68 A N 2.396 125.341 122.820 0.207 0.000 2.311 68 A HA 0.699 5.019 4.320 -0.001 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 0.813 120.742 120.200 -0.452 0.000 2.255 69 E HA 0.541 4.891 4.350 -0.001 0.000 0.256 69 E C -1.905 174.430 176.600 -0.441 0.000 0.887 69 E CA -0.277 55.937 56.400 -0.310 0.000 0.782 69 E CB 0.755 30.374 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 4.872 4.527 -0.001 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 1.059 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 2.445 121.231 118.700 0.143 0.000 2.558 71 N HA 0.158 4.897 4.740 -0.001 0.000 0.233 71 N C -1.148 174.397 175.510 0.057 0.000 1.038 71 N CA -0.047 53.045 53.050 0.069 0.000 0.934 71 N CB 0.844 39.359 38.487 0.046 0.000 1.175 71 N HN 0.388 nan 8.380 nan 0.000 0.512 72 V N 3.913 123.832 119.914 0.010 0.000 2.397 72 V HA 0.002 4.122 4.120 -0.001 0.000 0.262 72 V C 0.668 176.747 176.094 -0.026 0.000 1.047 72 V CA -0.295 61.974 62.300 -0.051 0.000 1.003 72 V CB 0.115 31.841 31.823 -0.161 0.000 1.037 72 V HN 0.441 nan 8.190 nan 0.000 0.480 73 K N 7.728 128.152 120.400 0.040 0.000 2.267 73 K HA 0.360 4.679 4.320 -0.001 0.000 0.282 73 K C -0.568 176.151 176.600 0.198 0.000 1.078 73 K CA -0.249 56.114 56.287 0.127 0.000 0.903 73 K CB 0.088 32.640 32.500 0.087 0.000 1.111 73 K HN 0.653 nan 8.250 nan 0.000 0.475 74 Y N 0.880 121.165 120.300 -0.025 0.000 2.968 74 Y HA 0.703 5.253 4.550 -0.001 0.000 0.316 74 Y C -0.593 175.306 175.900 -0.001 0.000 1.359 74 Y CA -1.741 56.343 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 0.399 nan 8.280 nan 0.000 0.621 75 R N 1.180 121.598 120.500 -0.136 0.000 2.561 75 R HA 0.738 5.078 4.340 -0.001 0.000 0.266 75 R C -2.216 173.950 176.300 -0.224 0.000 1.091 75 R CA -0.368 55.584 56.100 -0.247 0.000 0.927 75 R CB 2.136 32.400 30.300 -0.059 0.000 1.240 75 R HN 1.125 nan 8.270 nan 0.000 0.449 76 A N 2.625 125.304 122.820 -0.235 0.000 2.588 76 A HA 0.579 4.898 4.320 -0.001 0.000 0.290 76 A C -1.553 176.043 177.584 0.020 0.000 1.136 76 A CA -0.602 51.387 52.037 -0.081 0.000 0.681 76 A CB 2.009 20.955 19.000 -0.089 0.000 1.282 76 A HN 0.357 nan 8.150 nan 0.000 0.421 77 V N 1.714 121.681 119.914 0.087 0.000 2.368 77 V HA 0.453 4.572 4.120 -0.001 0.000 0.266 77 V C -0.095 176.111 176.094 0.186 0.000 1.045 77 V CA -0.012 62.383 62.300 0.159 0.000 0.899 77 V CB 0.660 32.589 31.823 0.177 0.000 1.006 77 V HN 0.733 nan 8.190 nan 0.000 0.470 78 V N 4.313 124.367 119.914 0.233 0.000 3.193 78 V HA 0.700 4.820 4.120 -0.001 0.000 0.320 78 V C -0.606 175.677 176.094 0.316 0.000 1.112 78 V CA -1.036 61.412 62.300 0.246 0.000 1.026 78 V CB 1.954 33.908 31.823 0.219 0.000 1.128 78 V HN 0.681 nan 8.190 nan 0.000 0.452 79 F N 2.263 122.236 119.950 0.038 0.000 2.881 79 F HA 0.602 5.129 4.527 -0.001 0.000 0.348 79 F C -1.153 174.619 175.800 -0.047 0.000 1.240 79 F CA -0.928 57.003 58.000 -0.115 0.000 1.130 79 F CB 1.369 39.913 39.000 -0.760 0.000 1.417 79 F HN 0.568 nan 8.300 nan 0.000 0.585 80 K N 7.427 127.536 120.400 -0.485 0.000 2.604 80 K HA 0.513 4.832 4.320 -0.001 0.000 0.247 80 K C -3.395 172.804 176.600 -0.667 0.000 0.956 80 K CA -1.772 54.114 56.287 -0.669 0.000 0.896 80 K CB 2.114 34.328 32.500 -0.477 0.000 1.131 80 K HN 0.349 nan 8.250 nan 0.000 0.440 81 P HA 0.153 nan 4.420 nan 0.000 0.272 81 P C -0.842 176.301 177.300 -0.261 0.000 1.248 81 P CA -0.004 62.970 63.100 -0.209 0.000 0.799 81 P CB 0.328 31.919 31.700 -0.183 0.000 0.997 82 F N -2.232 117.702 119.950 -0.027 0.000 2.664 82 F HA 0.381 4.907 4.527 -0.001 0.000 0.317 82 F C 0.401 176.205 175.800 0.007 0.000 1.108 82 F CA -1.057 56.937 58.000 -0.011 0.000 0.957 82 F CB 1.110 40.116 39.000 0.010 0.000 1.365 82 F HN 0.022 nan 8.300 nan 0.000 0.475 83 K N 0.872 121.407 120.400 0.225 0.000 2.310 83 K HA 0.519 4.839 4.320 -0.001 0.000 0.290 83 K C 0.498 177.163 176.600 0.108 0.000 1.077 83 K CA 0.321 56.682 56.287 0.124 0.000 0.922 83 K CB 0.328 32.879 32.500 0.086 0.000 1.057 83 K HN 0.946 nan 8.250 nan 0.000 0.479 84 G N 2.123 110.975 108.800 0.087 0.000 2.175 84 G HA2 -0.230 3.730 3.960 -0.001 0.000 0.182 84 G HA3 -0.230 3.730 3.960 -0.001 0.000 0.182 84 G C -0.188 174.746 174.900 0.055 0.000 1.003 84 G CA -0.502 44.633 45.100 0.058 0.000 0.666 84 G HN 0.602 nan 8.290 nan 0.000 0.506 85 E N 0.504 120.758 120.200 0.090 0.000 2.283 85 E HA 0.526 4.876 4.350 -0.001 0.000 0.278 85 E C -0.222 176.432 176.600 0.089 0.000 1.027 85 E CA -0.570 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 5.564 125.521 119.914 0.072 0.000 2.347 86 V HA 0.339 4.459 4.120 -0.001 0.000 0.280 86 V C -0.204 175.939 176.094 0.081 0.000 1.021 86 V CA -0.512 61.830 62.300 0.069 0.000 0.847 86 V CB 0.871 32.722 31.823 0.046 0.000 0.990 86 V HN 0.512 nan 8.190 nan 0.000 0.444 87 V N 1.520 121.490 119.914 0.093 0.000 3.049 87 V HA 0.837 4.957 4.120 -0.001 0.000 0.309 87 V C -1.424 174.718 176.094 0.080 0.000 1.148 87 V CA -0.986 61.372 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 1.253 121.687 120.400 0.058 0.000 2.342 88 D HA 0.868 5.508 4.640 -0.001 0.000 0.243 88 D C 0.189 176.508 176.300 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 42.745 40.800 0.021 0.000 1.315 88 D HN 1.099 nan 8.370 nan 0.000 0.468 89 G N -0.617 108.197 108.800 0.023 0.000 2.870 89 G HA2 0.570 4.530 3.960 -0.001 0.000 0.299 89 G HA3 0.570 4.530 3.960 -0.001 0.000 0.299 89 G C -1.227 173.668 174.900 -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 0.634 115.186 114.554 -0.004 0.000 2.794 90 T HA 0.526 4.876 4.350 -0.001 0.000 0.280 90 T C 0.362 175.051 174.700 -0.019 0.000 0.987 90 T CA -0.233 61.855 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 0.401 nan 8.240 nan 0.000 0.449 91 V N 3.816 123.692 119.914 -0.063 0.000 2.963 91 V HA 0.156 4.275 4.120 -0.001 0.000 0.306 91 V C 0.921 177.019 176.094 0.007 0.000 1.077 91 V CA 0.148 62.413 62.300 -0.058 0.000 1.124 91 V CB 1.143 32.869 31.823 -0.162 0.000 0.987 91 V HN 0.828 nan 8.190 nan 0.000 0.487 92 V N 1.129 121.075 119.914 0.053 0.000 3.449 92 V HA 0.164 4.283 4.120 -0.001 0.000 0.208 92 V C 0.577 176.717 176.094 0.077 0.000 1.269 92 V CA 0.694 63.029 62.300 0.059 0.000 1.301 92 V CB 0.679 32.541 31.823 0.066 0.000 1.306 92 V HN 0.854 nan 8.190 nan 0.000 0.531 93 S N -0.254 115.506 115.700 0.101 0.000 2.565 93 S HA 0.646 5.115 4.470 -0.001 0.000 0.290 93 S C -0.743 173.965 174.600 0.180 0.000 1.150 93 S CA -0.545 57.719 58.200 0.107 0.000 1.058 93 S CB 1.769 65.004 63.200 0.057 0.000 1.032 93 S HN 0.532 nan 8.310 nan 0.000 0.510 94 C N 3.168 122.588 119.300 0.200 0.000 2.620 94 C HA 0.786 5.246 4.460 -0.001 0.000 0.356 94 C C -0.081 175.083 174.990 0.291 0.000 1.082 94 C CA -0.033 59.172 59.018 0.311 0.000 1.293 94 C CB 0.007 27.973 27.740 0.377 0.000 1.836 94 C HN 1.180 nan 8.230 nan 0.000 0.453 95 S N 4.171 119.996 115.700 0.207 0.000 2.810 95 S HA 0.470 4.939 4.470 -0.001 0.000 0.315 95 S C 0.751 175.143 174.600 -0.347 0.000 1.138 95 S CA -0.617 57.615 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 0.100 119.567 119.800 -0.555 0.000 2.217 96 Q HA -0.193 4.147 4.340 -0.001 0.000 0.209 96 Q C 1.248 176.970 176.000 -0.462 0.000 0.988 96 Q CA 1.924 57.142 55.803 -0.976 0.000 0.878 96 Q CB -0.697 27.945 28.738 -0.160 0.000 0.909 96 Q HN 0.756 nan 8.270 nan 0.000 0.424 97 H N -0.238 118.701 119.070 -0.218 0.000 2.539 97 H HA 0.315 4.870 4.556 -0.001 0.000 0.267 97 H C 0.825 176.177 175.328 0.040 0.000 0.982 97 H CA 0.198 56.216 56.048 -0.050 0.000 1.146 97 H CB 0.820 30.612 29.762 0.050 0.000 1.382 97 H HN 0.361 nan 8.280 nan 0.000 0.577 98 G N 0.971 109.853 108.800 0.135 0.000 2.369 98 G HA2 0.100 4.059 3.960 -0.001 0.000 0.295 98 G HA3 0.100 4.059 3.960 -0.001 0.000 0.295 98 G C -1.661 173.323 174.900 0.141 0.000 1.298 98 G CA -0.670 44.380 45.100 -0.084 0.000 0.940 98 G HN 0.154 nan 8.290 nan 0.000 0.536 99 F N -0.809 119.188 119.950 0.078 0.000 2.579 99 F HA 0.921 5.447 4.527 -0.001 0.000 0.324 99 F C -0.362 175.626 175.800 0.313 0.000 1.058 99 F CA -2.083 55.998 58.000 0.134 0.000 0.944 99 F CB 2.124 41.088 39.000 -0.060 0.000 1.245 99 F HN 0.667 nan 8.300 nan 0.000 0.477 100 E N 1.782 122.348 120.200 0.610 0.000 2.145 100 E HA 0.601 4.951 4.350 -0.001 0.000 0.270 100 E C -1.665 175.135 176.600 0.333 0.000 0.906 100 E CA -0.810 55.892 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 0.664 nan 8.360 nan 0.000 0.408 101 V N 4.040 124.137 119.914 0.304 0.000 2.617 101 V HA 0.208 4.328 4.120 -0.001 0.000 0.298 101 V C -0.096 176.081 176.094 0.138 0.000 1.048 101 V CA -0.493 61.902 62.300 0.158 0.000 0.964 101 V CB 1.619 33.526 31.823 0.140 0.000 1.004 101 V HN 0.729 nan 8.190 nan 0.000 0.466 102 Q N 2.599 122.452 119.800 0.088 0.000 2.425 102 Q HA 0.443 4.782 4.340 -0.001 0.000 0.254 102 Q C -1.506 174.532 176.000 0.062 0.000 1.032 102 Q CA -0.379 55.473 55.803 0.081 0.000 0.798 102 Q CB 1.592 30.369 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 0.081 0.000 2.353 103 V HA 0.437 4.556 4.120 -0.001 0.000 0.264 103 V C 1.030 177.141 176.094 0.028 0.000 1.049 103 V CA 0.688 63.034 62.300 0.078 0.000 0.896 103 V CB 0.060 31.970 31.823 0.145 0.000 1.025 103 V HN 1.056 nan 8.190 nan 0.000 0.475 104 G N 7.740 116.516 108.800 -0.040 0.000 2.566 104 G HA2 -0.227 3.733 3.960 -0.001 0.000 0.280 104 G HA3 -0.227 3.733 3.960 -0.001 0.000 0.280 104 G C -0.770 174.067 174.900 -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 0.042 nan 4.420 nan 0.000 0.230 105 P C 1.066 178.304 177.300 -0.103 0.000 1.158 105 P CA 1.610 64.652 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 -0.070 119.460 119.600 -0.117 0.000 2.494 106 M HA 0.393 4.872 4.480 -0.001 0.000 0.300 106 M C -0.854 175.477 176.300 0.053 0.000 1.189 106 M CA -0.425 54.838 55.300 -0.061 0.000 0.982 106 M CB 1.820 34.370 32.600 -0.082 0.000 1.534 106 M HN -0.395 nan 8.290 nan 0.000 0.488 107 K N 2.378 122.834 120.400 0.093 0.000 2.535 107 K HA 0.482 4.802 4.320 -0.001 0.000 0.253 107 K C -1.737 174.986 176.600 0.205 0.000 0.953 107 K CA -0.639 55.745 56.287 0.161 0.000 0.863 107 K CB 2.135 34.758 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 4.487 4.120 -0.001 0.000 0.282 108 V C -0.442 175.817 176.094 0.275 0.000 1.039 108 V CA -0.775 61.648 62.300 0.206 0.000 0.913 108 V CB 0.689 32.605 31.823 0.155 0.000 0.983 108 V HN 0.536 nan 8.190 nan 0.000 0.460 109 F N 5.592 125.596 119.950 0.089 0.000 2.450 109 F HA 0.749 5.276 4.527 -0.001 0.000 0.332 109 F C -0.416 175.371 175.800 -0.021 0.000 1.093 109 F CA -1.032 56.997 58.000 0.048 0.000 1.003 109 F CB 1.758 40.770 39.000 0.020 0.000 1.151 109 F HN 0.233 nan 8.300 nan 0.000 0.474 110 V N 4.833 124.213 119.914 -0.891 0.000 2.378 110 V HA 0.287 4.406 4.120 -0.001 0.000 0.288 110 V C -0.098 175.142 176.094 -1.424 0.000 1.016 110 V CA -0.717 60.980 62.300 -1.004 0.000 0.840 110 V CB 1.441 32.773 31.823 -0.819 0.000 0.994 110 V HN 0.872 nan 8.190 nan 0.000 0.431 111 T N 4.667 118.605 114.554 -1.025 0.000 2.870 111 T HA 0.072 4.422 4.350 -0.001 0.000 0.300 111 T C 1.253 175.661 174.700 -0.487 0.000 0.989 111 T CA -0.086 61.618 62.100 -0.660 0.000 1.139 111 T CB 1.009 69.691 68.868 -0.309 0.000 0.920 111 T HN 0.853 nan 8.240 nan 0.000 0.537 112 K N 2.716 122.877 120.400 -0.399 0.000 2.052 112 K HA -0.250 4.069 4.320 -0.001 0.000 0.215 112 K C 1.529 177.933 176.600 -0.325 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 -0.738 118.266 119.070 -0.110 0.000 2.556 113 H HA 0.066 4.622 4.556 -0.001 0.000 0.268 113 H C 0.927 176.197 175.328 -0.096 0.000 0.996 113 H CA 0.702 56.703 56.048 -0.078 0.000 1.157 113 H CB 0.267 29.994 29.762 -0.058 0.000 1.355 113 H HN 0.165 nan 8.280 nan 0.000 0.597 114 L N -0.163 121.011 121.223 -0.081 0.000 2.640 114 L HA 0.193 4.532 4.340 -0.001 0.000 0.230 114 L C 0.730 177.533 176.870 -0.110 0.000 1.123 114 L CA 0.285 55.065 54.840 -0.100 0.000 0.900 114 L CB 0.081 42.036 42.059 -0.172 0.000 1.146 114 L HN 0.002 nan 8.230 nan 0.000 0.484 115 M N -0.130 119.395 119.600 -0.125 0.000 2.248 115 M HA 0.380 4.860 4.480 -0.001 0.000 0.215 115 M C -1.855 174.438 176.300 -0.011 0.000 1.103 115 M CA -1.640 53.607 55.300 -0.088 0.000 1.154 115 M CB -0.318 32.211 32.600 -0.119 0.000 1.218 115 M HN -0.223 nan 8.290 nan 0.000 0.623 116 P HA 0.213 nan 4.420 nan 0.000 0.338 116 P C -0.651 176.682 177.300 0.056 0.000 1.308 116 P CA 0.059 63.180 63.100 0.035 0.000 0.753 116 P CB 0.700 32.423 31.700 0.038 0.000 1.579 117 Q N -0.558 119.275 119.800 0.054 0.000 2.389 117 Q HA -0.026 4.313 4.340 -0.001 0.000 0.198 117 Q C 1.734 177.773 176.000 0.066 0.000 0.967 117 Q CA 0.848 56.689 55.803 0.064 0.000 0.863 117 Q CB -0.569 28.198 28.738 0.048 0.000 0.987 117 Q HN 0.485 nan 8.270 nan 0.000 0.557 118 D N 0.856 121.286 120.400 0.052 0.000 2.397 118 D HA -0.179 4.460 4.640 -0.001 0.000 0.219 118 D C 0.143 176.483 176.300 0.066 0.000 0.975 118 D CA 0.548 54.577 54.000 0.049 0.000 0.940 118 D CB -0.083 40.739 40.800 0.036 0.000 0.884 118 D HN 0.084 nan 8.370 nan 0.000 0.505 119 L N 1.734 123.013 121.223 0.092 0.000 2.257 119 L HA 0.297 4.636 4.340 -0.001 0.000 0.290 119 L C 0.285 177.251 176.870 0.161 0.000 1.044 119 L CA -0.362 54.562 54.840 0.141 0.000 0.810 119 L CB 1.283 43.447 42.059 0.175 0.000 1.193 119 L HN 0.040 nan 8.230 nan 0.000 0.425 120 T N 1.626 116.258 114.554 0.130 0.000 2.889 120 T HA 0.589 4.939 4.350 -0.001 0.000 0.278 120 T C -0.518 174.194 174.700 0.020 0.000 0.995 120 T CA -0.559 61.589 62.100 0.080 0.000 0.966 120 T CB 1.152 70.028 68.868 0.013 0.000 1.237 120 T HN 0.356 nan 8.240 nan 0.000 0.591 121 F N 2.080 121.844 119.950 -0.311 0.000 2.445 121 F HA 0.571 5.097 4.527 -0.001 0.000 0.348 121 F C -0.717 174.852 175.800 -0.385 0.000 1.125 121 F CA -1.435 56.137 58.000 -0.713 0.000 0.983 121 F CB 1.037 39.512 39.000 -0.874 0.000 1.198 121 F HN 0.668 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 5.168 4.740 -0.001 0.000 0.249 122 N C 0.369 175.230 175.510 -1.081 0.000 1.033 122 N CA 0.391 52.969 53.050 -0.786 0.000 0.944 122 N CB 1.654 39.926 38.487 -0.358 0.000 1.113 122 N HN 0.748 nan 8.380 nan 0.000 0.502 123 A N 2.967 125.163 122.820 -1.040 0.000 1.935 123 A HA 0.148 4.468 4.320 -0.001 0.000 0.214 123 A C 1.605 179.039 177.584 -0.249 0.000 1.178 123 A CA 1.002 52.663 52.037 -0.626 0.000 0.640 123 A CB -0.735 18.076 19.000 -0.316 0.000 0.825 123 A HN 0.653 nan 8.150 nan 0.000 0.447 124 G N 0.789 109.458 108.800 -0.218 0.000 3.262 124 G HA2 0.284 4.244 3.960 -0.001 0.000 0.222 124 G HA3 0.284 4.244 3.960 -0.001 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 -0.939 114.697 115.700 -0.105 0.000 2.651 125 S HA 0.571 5.040 4.470 -0.001 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 0.000 0.000 2.599 126 N HA 0.313 5.052 4.740 -0.001 0.000 0.283 126 N C -2.785 172.737 175.510 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 39.778 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 -0.914 62.217 63.100 0.051 0.000 0.788 127 P CB 0.075 31.807 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 0.210 0.000 1.179 128 P CA 0.638 63.831 63.100 0.155 0.000 0.763 128 P CB 0.295 32.136 31.700 0.235 0.000 0.806 129 S N 1.418 117.243 115.700 0.207 0.000 2.752 129 S HA 0.636 5.105 4.470 -0.001 0.000 0.284 129 S C -1.850 172.942 174.600 0.320 0.000 1.189 129 S CA -0.648 57.729 58.200 0.294 0.000 0.835 129 S CB 0.897 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 0.880 121.304 120.300 0.207 0.000 2.329 130 Y HA 0.533 5.083 4.550 -0.001 0.000 0.328 130 Y C 0.050 176.021 175.900 0.118 0.000 0.992 130 Y CA -0.430 57.802 58.100 0.220 0.000 1.151 130 Y CB 2.009 40.648 38.460 0.297 0.000 1.150 130 Y HN 0.682 nan 8.280 nan 0.000 0.450 131 Q N 1.454 121.332 119.800 0.131 0.000 2.226 131 Q HA 0.735 5.075 4.340 -0.001 0.000 0.256 131 Q C -0.589 175.466 176.000 0.091 0.000 0.962 131 Q CA -0.695 55.158 55.803 0.085 0.000 0.887 131 Q CB 2.338 31.086 28.738 0.016 0.000 1.282 131 Q HN 0.649 nan 8.270 nan 0.000 0.449 132 S N -0.650 115.092 115.700 0.070 0.000 2.794 132 S HA 0.320 4.790 4.470 -0.001 0.000 0.299 132 S C 0.513 175.135 174.600 0.036 0.000 1.179 132 S CA -0.407 57.829 58.200 0.060 0.000 0.838 132 S CB 1.368 64.611 63.200 0.071 0.000 1.206 132 S HN 0.627 nan 8.310 nan 0.000 0.523 133 S N 1.390 117.108 115.700 0.030 0.000 2.359 133 S HA -0.179 4.290 4.470 -0.001 0.000 0.222 133 S C 1.496 176.107 174.600 0.017 0.000 1.038 133 S CA 2.118 60.330 58.200 0.019 0.000 1.051 133 S CB -0.541 62.668 63.200 0.015 0.000 0.944 133 S HN 0.820 nan 8.310 nan 0.000 0.433 134 E N -0.174 120.037 120.200 0.019 0.000 2.453 134 E HA 0.167 4.516 4.350 -0.001 0.000 0.211 134 E C -0.618 175.994 176.600 0.021 0.000 0.897 134 E CA -0.169 56.241 56.400 0.016 0.000 1.063 134 E CB 0.116 29.822 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 0.272 4.911 4.640 -0.001 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 2.585 43.411 40.800 0.044 0.000 1.199 135 D HN -0.096 nan 8.370 nan 0.000 0.426 136 V N 3.536 123.476 119.914 0.044 0.000 2.488 136 V HA 0.318 4.437 4.120 -0.001 0.000 0.293 136 V C -0.051 176.073 176.094 0.050 0.000 1.027 136 V CA -0.598 61.735 62.300 0.055 0.000 0.862 136 V CB 1.436 33.281 31.823 0.036 0.000 1.008 136 V HN 0.370 nan 8.190 nan 0.000 0.428 137 I N 4.651 125.274 120.570 0.088 0.000 2.378 137 I HA 0.722 4.891 4.170 -0.001 0.000 0.291 137 I C 0.297 176.469 176.117 0.092 0.000 0.992 137 I CA 0.193 61.516 61.300 0.038 0.000 1.154 137 I CB 2.082 40.077 38.000 -0.009 0.000 1.315 137 I HN 0.621 nan 8.210 nan 0.000 0.448 138 T N 4.165 118.734 114.554 0.026 0.000 2.612 138 T HA 0.436 4.786 4.350 -0.001 0.000 0.296 138 T C 1.293 176.003 174.700 0.017 0.000 1.148 138 T CA -0.677 61.465 62.100 0.071 0.000 1.077 138 T CB 0.847 69.760 68.868 0.075 0.000 1.591 138 T HN 0.296 nan 8.240 nan 0.000 0.479 139 I N 1.082 121.679 120.570 0.045 0.000 3.365 139 I HA -0.325 3.845 4.170 -0.001 0.000 0.169 139 I C 2.292 178.406 176.117 -0.005 0.000 0.827 139 I CA 1.559 62.876 61.300 0.029 0.000 1.122 139 I CB -0.416 37.605 38.000 0.036 0.000 0.863 139 I HN 0.514 nan 8.210 nan 0.000 0.331 140 K N 1.369 121.767 120.400 -0.003 0.000 2.442 140 K HA -0.016 4.304 4.320 -0.001 0.000 0.198 140 K C 0.814 177.394 176.600 -0.033 0.000 1.042 140 K CA 0.506 56.785 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 1.596 117.267 115.700 -0.048 0.000 2.558 141 S HA 0.066 4.536 4.470 -0.001 0.000 0.293 141 S C 0.159 174.704 174.600 -0.093 0.000 1.292 141 S CA -0.385 57.775 58.200 -0.067 0.000 1.063 141 S CB 0.589 63.742 63.200 -0.078 0.000 0.831 141 S HN 0.109 nan 8.310 nan 0.000 0.499 142 R N 1.897 122.355 120.500 -0.070 0.000 2.254 142 R HA 0.582 4.921 4.340 -0.001 0.000 0.318 142 R C -0.306 175.948 176.300 -0.076 0.000 1.031 142 R CA -0.247 55.814 56.100 -0.065 0.000 0.905 142 R CB 0.533 30.811 30.300 -0.037 0.000 1.050 142 R HN 0.642 nan 8.270 nan 0.000 0.456 143 I N 1.434 121.953 120.570 -0.084 0.000 2.957 143 I HA 0.478 4.648 4.170 -0.001 0.000 0.310 143 I C -0.135 175.976 176.117 -0.011 0.000 1.063 143 I CA -1.213 60.045 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 2.844 123.355 120.500 0.018 0.000 2.435 144 R HA 0.692 5.032 4.340 -0.001 0.000 0.308 144 R C -1.976 174.362 176.300 0.064 0.000 0.975 144 R CA -0.366 55.759 56.100 0.042 0.000 0.867 144 R CB 1.474 31.801 30.300 0.044 0.000 1.171 144 R HN 0.489 nan 8.270 nan 0.000 0.470 145 V N 3.659 123.618 119.914 0.075 0.000 2.769 145 V HA 0.415 4.534 4.120 -0.001 0.000 0.312 145 V C -0.342 175.798 176.094 0.076 0.000 1.058 145 V CA -0.899 61.451 62.300 0.085 0.000 0.952 145 V CB 1.923 33.809 31.823 0.104 0.000 1.019 145 V HN 0.672 nan 8.190 nan 0.000 0.445 146 K N 3.303 123.742 120.400 0.065 0.000 2.367 146 K HA 0.509 4.828 4.320 -0.001 0.000 0.263 146 K C -0.762 175.872 176.600 0.056 0.000 1.000 146 K CA -0.542 55.781 56.287 0.060 0.000 0.891 146 K CB 0.727 33.258 32.500 0.050 0.000 1.117 146 K HN 0.645 nan 8.250 nan 0.000 0.443 147 I N 5.235 125.847 120.570 0.071 0.000 2.576 147 I HA -0.063 4.107 4.170 -0.001 0.000 0.288 147 I C 1.260 177.412 176.117 0.059 0.000 1.126 147 I CA 0.102 61.444 61.300 0.071 0.000 1.362 147 I CB 0.598 38.655 38.000 0.095 0.000 1.419 147 I HN 0.688 nan 8.210 nan 0.000 0.533 148 E N 4.777 125.000 120.200 0.039 0.000 2.230 148 E HA 0.115 4.464 4.350 -0.001 0.000 0.192 148 E C 0.907 177.528 176.600 0.035 0.000 0.987 148 E CA 0.221 56.639 56.400 0.031 0.000 0.841 148 E CB 0.527 30.234 29.700 0.011 0.000 0.783 148 E HN 0.808 nan 8.360 nan 0.000 0.481 149 G N -0.167 108.655 108.800 0.038 0.000 2.732 149 G HA2 0.394 4.354 3.960 -0.001 0.000 0.296 149 G HA3 0.394 4.354 3.960 -0.001 0.000 0.296 149 G C -1.178 173.746 174.900 0.039 0.000 1.448 149 G CA -0.575 44.547 45.100 0.037 0.000 0.911 149 G HN 0.041 nan 8.290 nan 0.000 0.528 150 C N 0.420 119.734 119.300 0.025 0.000 2.454 150 C HA 0.836 5.296 4.460 -0.001 0.000 0.336 150 C C -0.157 174.842 174.990 0.015 0.000 1.189 150 C CA -0.445 58.580 59.018 0.011 0.000 1.877 150 C CB 0.663 28.378 27.740 -0.041 0.000 2.348 150 C HN 0.604 nan 8.230 nan 0.000 0.508 151 I N 2.316 122.905 120.570 0.031 0.000 2.529 151 I HA 0.279 4.449 4.170 -0.001 0.000 0.284 151 I C 0.161 176.302 176.117 0.040 0.000 1.088 151 I CA 0.059 61.385 61.300 0.044 0.000 1.062 151 I CB 1.534 39.586 38.000 0.086 0.000 1.218 151 I HN 0.685 nan 8.210 nan 0.000 0.442 152 S N 5.360 121.064 115.700 0.006 0.000 2.584 152 S HA 0.609 5.078 4.470 -0.001 0.000 0.273 152 S C -0.519 174.093 174.600 0.021 0.000 1.311 152 S CA -0.366 57.829 58.200 -0.009 0.000 1.034 152 S CB 1.824 65.003 63.200 -0.035 0.000 0.939 152 S HN 0.746 nan 8.310 nan 0.000 0.513 153 Q N 2.524 122.333 119.800 0.014 0.000 2.364 153 Q HA 0.414 4.754 4.340 -0.001 0.000 0.257 153 Q C 0.028 176.035 176.000 0.012 0.000 0.956 153 Q CA -0.671 55.157 55.803 0.040 0.000 0.924 153 Q CB 1.417 30.230 28.738 0.125 0.000 1.413 153 Q HN 0.754 nan 8.270 nan 0.000 0.418 154 V N 1.870 121.786 119.914 0.003 0.000 0.686 154 V HA -0.460 3.660 4.120 -0.001 0.000 0.092 154 V C 0.696 176.761 176.094 -0.048 0.000 0.859 154 V CA 2.497 64.790 62.300 -0.012 0.000 3.114 154 V CB -1.853 29.973 31.823 0.006 0.000 0.237 154 V HN 1.077 nan 8.190 nan 0.000 0.175 155 S N 0.630 116.296 115.700 -0.056 0.000 2.457 155 S HA 0.692 5.161 4.470 -0.001 0.000 0.237 155 S C -0.325 174.175 174.600 -0.167 0.000 1.213 155 S CA 0.380 58.510 58.200 -0.117 0.000 1.218 155 S CB 0.630 63.782 63.200 -0.081 0.000 0.922 155 S HN 1.835 nan 8.310 nan 0.000 0.488 156 S N 0.316 115.915 115.700 -0.167 0.000 2.683 156 S HA 0.739 5.209 4.470 -0.001 0.000 0.269 156 S C -1.524 173.000 174.600 -0.126 0.000 1.165 156 S CA -1.085 57.027 58.200 -0.146 0.000 0.840 156 S CB 0.507 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 1.886 122.369 120.570 -0.146 0.000 2.637 157 I HA 0.358 4.527 4.170 -0.001 0.000 0.285 157 I C -1.009 174.916 176.117 -0.320 0.000 1.222 157 I CA -0.457 60.752 61.300 -0.151 0.000 1.067 157 I CB 1.705 39.733 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 5.479 4.556 -0.001 0.000 0.337 158 H C -0.284 175.083 175.328 0.066 0.000 1.282 158 H CA -1.038 55.057 56.048 0.080 0.000 1.333 158 H CB 2.322 32.131 29.762 0.078 0.000 1.787 158 H HN 0.676 nan 8.280 nan 0.000 0.632 159 A N 0.632 123.585 122.820 0.223 0.000 2.581 159 A HA 0.395 4.714 4.320 -0.001 0.000 0.294 159 A C -1.338 176.328 177.584 0.137 0.000 1.035 159 A CA -0.705 51.416 52.037 0.141 0.000 0.684 159 A CB 0.643 19.692 19.000 0.082 0.000 1.282 159 A HN 0.497 nan 8.150 nan 0.000 0.417 160 I N 1.170 121.791 120.570 0.085 0.000 2.428 160 I HA 0.649 4.819 4.170 -0.001 0.000 0.296 160 I C 0.813 176.930 176.117 -0.000 0.000 0.985 160 I CA -0.398 60.916 61.300 0.022 0.000 1.260 160 I CB 1.942 39.937 38.000 -0.008 0.000 1.389 160 I HN 0.834 nan 8.210 nan 0.000 0.484 161 G N 2.881 111.655 108.800 -0.043 0.000 2.612 161 G HA2 0.620 4.580 3.960 -0.001 0.000 0.298 161 G HA3 0.620 4.580 3.960 -0.001 0.000 0.298 161 G C -1.086 173.773 174.900 -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 -0.805 114.876 115.700 -0.032 0.000 2.621 162 S HA 0.692 5.161 4.470 -0.001 0.000 0.302 162 S C 0.421 175.022 174.600 0.002 0.000 1.093 162 S CA -0.771 57.402 58.200 -0.044 0.000 1.017 162 S CB 1.624 64.806 63.200 -0.031 0.000 1.077 162 S HN 1.146 nan 8.310 nan 0.000 0.517 163 I N -2.450 118.120 120.570 0.001 0.000 3.621 163 I HA 0.473 4.642 4.170 -0.001 0.000 0.325 163 I C 0.706 176.839 176.117 0.025 0.000 1.554 163 I CA -0.457 60.867 61.300 0.041 0.000 1.053 163 I CB 0.164 38.221 38.000 0.094 0.000 1.302 163 I HN 0.615 nan 8.210 nan 0.000 0.518 164 K N 1.247 121.653 120.400 0.010 0.000 2.374 164 K HA 0.220 4.539 4.320 -0.001 0.000 0.196 164 K C 0.477 177.084 176.600 0.012 0.000 1.023 164 K CA 0.059 56.351 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 0.732 120.945 120.200 0.022 0.000 2.700 165 E HA 0.118 4.468 4.350 -0.001 0.000 0.253 165 E C -0.586 176.028 176.600 0.023 0.000 1.175 165 E CA -0.269 56.150 56.400 0.032 0.000 1.010 165 E CB 0.493 30.225 29.700 0.053 0.000 1.284 165 E HN 0.111 nan 8.360 nan 0.000 0.557 166 D N -1.379 119.046 120.400 0.040 0.000 2.388 166 D HA 0.201 4.841 4.640 -0.001 0.000 0.254 166 D C -0.523 175.822 176.300 0.075 0.000 1.111 166 D CA -0.181 53.790 54.000 -0.048 0.000 0.993 166 D CB 0.181 40.901 40.800 -0.133 0.000 1.118 166 D HN 0.381 nan 8.370 nan 0.000 0.502 167 Y N -1.640 118.667 120.300 0.012 0.000 4.236 167 Y HA -0.248 4.302 4.550 -0.001 0.000 0.220 167 Y C -0.315 175.593 175.900 0.013 0.000 1.115 167 Y CA 0.102 58.208 58.100 0.010 0.000 1.811 167 Y CB -1.606 36.858 38.460 0.007 0.000 1.581 167 Y HN 0.192 nan 8.280 nan 0.000 0.643 168 L N -0.568 120.711 121.223 0.092 0.000 2.362 168 L HA 0.842 5.181 4.340 -0.001 0.000 0.271 168 L C 0.733 177.630 176.870 0.046 0.000 1.002 168 L CA 0.048 54.932 54.840 0.074 0.000 0.818 168 L CB 2.066 44.166 42.059 0.069 0.000 1.298 168 L HN 0.294 nan 8.230 nan 0.000 0.420 169 G N 1.218 110.047 108.800 0.049 0.000 2.334 169 G HA2 0.317 4.276 3.960 -0.001 0.000 0.249 169 G HA3 0.317 4.276 3.960 -0.001 0.000 0.249 169 G C -1.307 173.605 174.900 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 -0.747 122.075 122.820 0.005 0.000 2.267 170 A HA 0.874 5.193 4.320 -0.001 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 18.909 19.000 -0.021 0.000 1.118 170 A HN 1.471 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 -0.001 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