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 1y1w_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 0.000 176.378 176.300 0.129 0.000 1.140 1 M CA 0.000 55.322 55.300 0.037 0.000 0.988 1 M CB 0.000 32.786 32.600 0.310 0.000 1.302 2 F N 1.846 121.746 119.950 -0.084 0.000 2.418 2 F HA 0.553 5.080 4.527 -0.000 0.000 0.341 2 F C 0.081 175.804 175.800 -0.129 0.000 1.120 2 F CA 0.370 58.433 58.000 0.105 0.000 1.232 2 F CB 0.306 39.319 39.000 0.021 0.000 1.175 2 F HN -0.073 nan 8.300 nan 0.000 0.569 3 F N 2.298 122.409 119.950 0.268 0.000 2.598 3 F HA 0.601 5.128 4.527 -0.000 0.000 0.327 3 F C -0.214 175.671 175.800 0.142 0.000 1.057 3 F CA -0.994 57.113 58.000 0.178 0.000 0.957 3 F CB 1.405 40.487 39.000 0.137 0.000 1.278 3 F HN 0.065 nan 8.300 nan 0.000 0.484 4 I N 2.367 123.119 120.570 0.304 0.000 2.595 4 I HA 0.235 4.405 4.170 -0.000 0.000 0.275 4 I C -0.825 175.381 176.117 0.148 0.000 1.092 4 I CA -0.597 60.808 61.300 0.174 0.000 1.145 4 I CB 1.119 39.189 38.000 0.116 0.000 1.276 4 I HN 0.349 nan 8.210 nan 0.000 0.497 5 K N 3.996 124.470 120.400 0.124 0.000 2.110 5 K HA 0.329 4.649 4.320 -0.000 0.000 0.263 5 K C -0.566 176.030 176.600 -0.007 0.000 0.975 5 K CA -0.392 55.945 56.287 0.083 0.000 0.895 5 K CB 1.018 33.584 32.500 0.110 0.000 1.060 5 K HN 0.231 nan 8.250 nan 0.000 0.448 6 D N 4.682 125.082 120.400 0.002 0.000 2.380 6 D HA 0.201 4.841 4.640 -0.000 0.000 0.230 6 D C -0.149 176.128 176.300 -0.039 0.000 1.154 6 D CA -0.002 53.971 54.000 -0.045 0.000 0.859 6 D CB 0.496 41.300 40.800 0.006 0.000 1.045 6 D HN 0.356 nan 8.370 nan 0.000 0.495 7 L N 0.783 121.894 121.223 -0.188 0.000 2.267 7 L HA 0.623 4.963 4.340 -0.000 0.000 0.264 7 L C 0.511 177.502 176.870 0.202 0.000 1.021 7 L CA -0.861 53.944 54.840 -0.059 0.000 0.861 7 L CB 1.467 43.411 42.059 -0.191 0.000 1.443 7 L HN 0.304 nan 8.230 nan 0.000 0.475 8 S N 0.142 116.056 115.700 0.356 0.000 2.567 8 S HA 0.767 5.237 4.470 -0.000 0.000 0.270 8 S C -1.459 173.208 174.600 0.111 0.000 1.152 8 S CA -0.742 57.625 58.200 0.278 0.000 0.835 8 S CB 2.194 65.475 63.200 0.136 0.000 1.115 8 S HN 0.590 nan 8.310 nan 0.000 0.459 9 L N 0.978 122.176 121.223 -0.042 0.000 2.415 9 L HA 0.785 5.125 4.340 -0.000 0.000 0.256 9 L C -1.908 174.931 176.870 -0.052 0.000 1.010 9 L CA -0.452 54.333 54.840 -0.091 0.000 0.826 9 L CB 2.229 44.158 42.059 -0.217 0.000 1.405 9 L HN 0.809 nan 8.230 nan 0.000 0.410 10 N N 3.422 122.106 118.700 -0.027 0.000 2.476 10 N HA 0.566 5.306 4.740 -0.000 0.000 0.257 10 N C -1.256 174.270 175.510 0.026 0.000 0.970 10 N CA -0.093 52.964 53.050 0.011 0.000 0.938 10 N CB 1.179 39.672 38.487 0.010 0.000 1.144 10 N HN 0.547 nan 8.380 nan 0.000 0.500 11 I N 0.876 121.493 120.570 0.077 0.000 2.377 11 I HA 0.291 4.461 4.170 -0.000 0.000 0.293 11 I C 0.258 176.472 176.117 0.163 0.000 0.987 11 I CA -0.583 60.784 61.300 0.111 0.000 1.185 11 I CB 1.640 39.717 38.000 0.128 0.000 1.341 11 I HN 0.120 nan 8.210 nan 0.000 0.455 12 T N 7.219 121.845 114.554 0.120 0.000 2.753 12 T HA 0.386 4.736 4.350 -0.000 0.000 0.297 12 T C -0.227 174.560 174.700 0.145 0.000 0.981 12 T CA -0.302 61.857 62.100 0.098 0.000 0.956 12 T CB 0.535 69.432 68.868 0.049 0.000 0.936 12 T HN 0.324 nan 8.240 nan 0.000 0.463 13 L N 4.295 125.636 121.223 0.197 0.000 2.275 13 L HA 0.416 4.756 4.340 -0.000 0.000 0.288 13 L C 0.352 177.343 176.870 0.202 0.000 1.046 13 L CA -0.871 54.103 54.840 0.223 0.000 0.805 13 L CB 0.771 43.038 42.059 0.347 0.000 1.193 13 L HN 0.717 nan 8.230 nan 0.000 0.426 14 H N 6.467 125.472 119.070 -0.109 0.000 2.771 14 H HA 0.153 4.709 4.556 -0.000 0.000 0.364 14 H C -2.019 173.279 175.328 -0.050 0.000 1.133 14 H CA -1.056 54.881 56.048 -0.186 0.000 1.423 14 H CB 1.145 30.646 29.762 -0.435 0.000 1.425 14 H HN 0.362 nan 8.280 nan 0.000 0.606 15 P HA -0.188 nan 4.420 nan 0.000 0.218 15 P C 1.685 178.730 177.300 -0.424 0.000 1.149 15 P CA 1.697 64.185 63.100 -1.019 0.000 0.817 15 P CB 0.050 31.058 31.700 -1.152 0.000 0.785 16 S N -0.287 115.090 115.700 -0.538 0.000 2.412 16 S HA -0.242 4.228 4.470 -0.000 0.000 0.246 16 S C 1.420 176.196 174.600 0.294 0.000 1.073 16 S CA 1.597 59.800 58.200 0.006 0.000 1.186 16 S CB -1.344 61.987 63.200 0.217 0.000 1.084 16 S HN 0.162 nan 8.310 nan 0.000 0.434 17 F N 0.208 120.206 119.950 0.079 0.000 2.738 17 F HA 0.126 4.653 4.527 -0.000 0.000 0.301 17 F C 0.401 176.274 175.800 0.122 0.000 1.269 17 F CA -0.590 57.414 58.000 0.006 0.000 1.441 17 F CB -0.446 38.400 39.000 -0.257 0.000 1.101 17 F HN 0.146 nan 8.300 nan 0.000 0.545 18 F N 1.474 121.475 119.950 0.085 0.000 2.726 18 F HA 0.180 4.707 4.527 -0.000 0.000 0.296 18 F C 1.670 177.504 175.800 0.056 0.000 1.250 18 F CA -0.854 57.181 58.000 0.059 0.000 1.434 18 F CB -1.143 37.860 39.000 0.005 0.000 1.043 18 F HN -0.096 nan 8.300 nan 0.000 0.508 19 G N 1.464 110.371 108.800 0.178 0.000 2.441 19 G HA2 0.026 3.986 3.960 -0.000 0.000 0.258 19 G HA3 0.026 3.986 3.960 -0.000 0.000 0.258 19 G C -0.803 174.136 174.900 0.065 0.000 1.487 19 G CA -0.053 45.112 45.100 0.107 0.000 1.058 19 G HN 0.210 nan 8.290 nan 0.000 0.552 20 P HA 0.145 nan 4.420 nan 0.000 0.218 20 P C 0.497 177.806 177.300 0.015 0.000 1.151 20 P CA 0.359 63.475 63.100 0.028 0.000 0.850 20 P CB 0.643 32.359 31.700 0.026 0.000 0.801 21 R N 0.449 120.960 120.500 0.018 0.000 2.332 21 R HA 0.356 4.696 4.340 -0.000 0.000 0.306 21 R C 0.688 177.001 176.300 0.022 0.000 1.117 21 R CA -0.193 55.915 56.100 0.013 0.000 1.108 21 R CB 0.615 30.926 30.300 0.018 0.000 1.126 21 R HN 0.268 nan 8.270 nan 0.000 0.548 22 M N 1.744 121.339 119.600 -0.007 0.000 2.906 22 M HA 0.022 4.502 4.480 -0.000 0.000 0.252 22 M C 1.786 178.053 176.300 -0.055 0.000 1.359 22 M CA 0.956 56.244 55.300 -0.020 0.000 1.239 22 M CB 0.136 32.676 32.600 -0.101 0.000 1.229 22 M HN 0.344 nan 8.290 nan 0.000 0.547 23 K N 0.474 120.808 120.400 -0.109 0.000 2.077 23 K HA -0.335 3.985 4.320 -0.000 0.000 0.213 23 K C 1.938 178.484 176.600 -0.089 0.000 1.051 23 K CA 2.549 58.751 56.287 -0.143 0.000 0.929 23 K CB -0.199 32.241 32.500 -0.101 0.000 0.715 23 K HN 0.346 nan 8.250 nan 0.000 0.451 24 Q N -0.228 119.558 119.800 -0.022 0.000 2.002 24 Q HA -0.244 4.096 4.340 -0.000 0.000 0.204 24 Q C 1.924 177.923 176.000 -0.001 0.000 0.988 24 Q CA 2.256 58.068 55.803 0.013 0.000 0.843 24 Q CB -0.679 28.081 28.738 0.035 0.000 0.908 24 Q HN 0.497 nan 8.270 nan 0.000 0.420 25 Y N 0.282 120.542 120.300 -0.066 0.000 2.053 25 Y HA -0.316 4.234 4.550 -0.000 0.000 0.277 25 Y C 1.861 177.725 175.900 -0.061 0.000 1.159 25 Y CA 2.173 60.236 58.100 -0.060 0.000 1.125 25 Y CB -0.463 37.971 38.460 -0.043 0.000 0.969 25 Y HN 0.186 nan 8.280 nan 0.000 0.492 26 L N 0.146 121.410 121.223 0.069 0.000 1.980 26 L HA -0.429 3.911 4.340 -0.000 0.000 0.232 26 L C 2.496 179.256 176.870 -0.184 0.000 1.092 26 L CA 2.368 57.166 54.840 -0.069 0.000 0.808 26 L CB -0.912 41.004 42.059 -0.238 0.000 0.908 26 L HN 0.258 nan 8.230 nan 0.000 0.442 27 K N -0.731 119.541 120.400 -0.213 0.000 2.066 27 K HA -0.277 4.043 4.320 -0.000 0.000 0.221 27 K C 1.911 178.382 176.600 -0.216 0.000 1.056 27 K CA 2.533 58.660 56.287 -0.267 0.000 0.950 27 K CB -0.766 31.540 32.500 -0.324 0.000 0.726 27 K HN 0.401 nan 8.250 nan 0.000 0.456 28 T N 0.956 115.393 114.554 -0.194 0.000 2.685 28 T HA -0.220 4.130 4.350 -0.000 0.000 0.268 28 T C 1.861 176.394 174.700 -0.278 0.000 1.034 28 T CA 1.872 63.842 62.100 -0.216 0.000 1.149 28 T CB -0.149 68.523 68.868 -0.326 0.000 0.860 28 T HN 0.301 nan 8.240 nan 0.000 0.449 29 K N 0.237 120.412 120.400 -0.375 0.000 2.217 29 K HA 0.042 4.362 4.320 -0.000 0.000 0.202 29 K C 2.160 178.668 176.600 -0.152 0.000 1.051 29 K CA 0.413 56.549 56.287 -0.252 0.000 0.952 29 K CB -0.247 32.163 32.500 -0.149 0.000 0.736 29 K HN 0.160 nan 8.250 nan 0.000 0.453 30 L N 1.511 122.627 121.223 -0.178 0.000 1.971 30 L HA -0.213 4.127 4.340 -0.000 0.000 0.215 30 L C 1.764 178.535 176.870 -0.165 0.000 1.072 30 L CA 1.804 56.519 54.840 -0.209 0.000 0.758 30 L CB -0.501 41.387 42.059 -0.284 0.000 0.889 30 L HN 0.202 nan 8.230 nan 0.000 0.433 31 L N -0.798 120.348 121.223 -0.128 0.000 2.189 31 L HA -0.229 4.111 4.340 -0.000 0.000 0.214 31 L C 2.418 179.262 176.870 -0.045 0.000 1.097 31 L CA 1.497 56.303 54.840 -0.057 0.000 0.764 31 L CB -0.881 41.170 42.059 -0.013 0.000 0.900 31 L HN 0.471 nan 8.230 nan 0.000 0.436 32 E N 0.256 120.416 120.200 -0.067 0.000 2.122 32 E HA -0.122 4.228 4.350 -0.000 0.000 0.190 32 E C 1.056 177.634 176.600 -0.037 0.000 0.977 32 E CA 0.585 56.958 56.400 -0.046 0.000 0.820 32 E CB 0.116 29.784 29.700 -0.053 0.000 0.770 32 E HN 0.479 nan 8.360 nan 0.000 0.462 33 E N 0.372 120.542 120.200 -0.050 0.000 2.349 33 E HA 0.068 4.418 4.350 -0.000 0.000 0.201 33 E C 0.125 176.693 176.600 -0.054 0.000 1.087 33 E CA -0.268 56.105 56.400 -0.046 0.000 1.128 33 E CB 0.708 30.382 29.700 -0.043 0.000 1.188 33 E HN -0.008 nan 8.360 nan 0.000 0.445 34 V N -0.703 119.189 119.914 -0.037 0.000 4.397 34 V HA -0.056 4.064 4.120 -0.000 0.000 0.158 34 V C -0.056 176.052 176.094 0.023 0.000 1.309 34 V CA -0.338 61.958 62.300 -0.007 0.000 1.184 34 V CB 0.318 32.144 31.823 0.006 0.000 1.330 34 V HN 0.134 nan 8.190 nan 0.000 0.607 35 E N 2.058 122.282 120.200 0.039 0.000 2.481 35 E HA 0.296 4.646 4.350 -0.000 0.000 0.240 35 E C 0.930 177.548 176.600 0.030 0.000 1.193 35 E CA 1.006 57.438 56.400 0.053 0.000 0.955 35 E CB -0.414 29.321 29.700 0.058 0.000 1.006 35 E HN 0.818 nan 8.360 nan 0.000 0.483 36 G N 2.615 111.429 108.800 0.023 0.000 2.183 36 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.168 36 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.168 36 G C 0.412 175.264 174.900 -0.081 0.000 1.008 36 G CA 0.079 45.172 45.100 -0.013 0.000 0.677 36 G HN 0.601 nan 8.290 nan 0.000 0.498 37 S N -1.313 114.345 115.700 -0.071 0.000 2.641 37 S HA 0.731 5.201 4.470 -0.000 0.000 0.261 37 S C 0.205 174.692 174.600 -0.189 0.000 1.257 37 S CA 0.083 58.220 58.200 -0.105 0.000 0.983 37 S CB 2.164 65.325 63.200 -0.066 0.000 0.990 37 S HN 1.408 nan 8.310 nan 0.000 0.572 38 C N 0.459 119.653 119.300 -0.177 0.000 3.006 38 C HA 0.782 5.242 4.460 -0.000 0.000 0.359 38 C C -0.848 174.084 174.990 -0.096 0.000 1.103 38 C CA -0.102 58.781 59.018 -0.225 0.000 1.286 38 C CB 0.922 28.415 27.740 -0.412 0.000 1.694 38 C HN 1.123 nan 8.230 nan 0.000 0.511 39 T N 2.155 116.692 114.554 -0.028 0.000 2.868 39 T HA 0.445 4.795 4.350 -0.000 0.000 0.306 39 T C 0.831 175.537 174.700 0.009 0.000 1.224 39 T CA 0.099 62.220 62.100 0.035 0.000 1.012 39 T CB 1.652 70.625 68.868 0.174 0.000 1.221 39 T HN 0.868 nan 8.240 nan 0.000 0.499 40 G N 0.081 108.872 108.800 -0.016 0.000 2.623 40 G HA2 -0.020 3.940 3.960 -0.000 0.000 0.214 40 G HA3 -0.020 3.940 3.960 -0.000 0.000 0.214 40 G C 1.027 175.845 174.900 -0.137 0.000 1.138 40 G CA 0.222 45.273 45.100 -0.082 0.000 0.794 40 G HN 0.600 nan 8.290 nan 0.000 0.535 41 K N -0.956 119.392 120.400 -0.087 0.000 2.393 41 K HA 0.268 4.588 4.320 -0.000 0.000 0.193 41 K C 0.665 176.883 176.600 -0.636 0.000 1.026 41 K CA 0.144 56.253 56.287 -0.296 0.000 1.064 41 K CB 0.191 32.559 32.500 -0.219 0.000 0.833 41 K HN 0.380 nan 8.250 nan 0.000 0.521 42 F N -1.007 118.872 119.950 -0.118 0.000 2.876 42 F HA 0.216 4.743 4.527 -0.000 0.000 0.344 42 F C 1.240 176.974 175.800 -0.110 0.000 1.029 42 F CA 0.189 58.124 58.000 -0.109 0.000 1.154 42 F CB 0.966 39.931 39.000 -0.060 0.000 1.040 42 F HN 0.086 nan 8.300 nan 0.000 0.576 43 G N 0.530 109.353 108.800 0.038 0.000 2.509 43 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.259 43 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.259 43 G C -0.988 174.023 174.900 0.185 0.000 1.169 43 G CA -0.382 44.736 45.100 0.029 0.000 0.953 43 G HN 0.032 nan 8.290 nan 0.000 0.563 44 Y N 0.678 120.933 120.300 -0.076 0.000 2.367 44 Y HA 0.571 5.121 4.550 -0.000 0.000 0.342 44 Y C 0.905 176.843 175.900 0.062 0.000 0.979 44 Y CA -1.189 56.921 58.100 0.017 0.000 1.161 44 Y CB 1.158 39.671 38.460 0.089 0.000 1.155 44 Y HN 0.354 nan 8.280 nan 0.000 0.503 45 I N 6.175 126.836 120.570 0.152 0.000 2.308 45 I HA 0.028 4.198 4.170 -0.000 0.000 0.293 45 I C 0.745 176.945 176.117 0.139 0.000 1.078 45 I CA 0.538 61.913 61.300 0.125 0.000 1.292 45 I CB 0.423 38.468 38.000 0.075 0.000 1.423 45 I HN 0.796 nan 8.210 nan 0.000 0.493 46 L N 5.817 127.137 121.223 0.162 0.000 2.185 46 L HA 0.148 4.488 4.340 -0.000 0.000 0.198 46 L C 0.769 177.717 176.870 0.130 0.000 1.079 46 L CA 0.823 55.758 54.840 0.159 0.000 0.780 46 L CB 0.218 42.381 42.059 0.174 0.000 0.955 46 L HN 0.597 nan 8.230 nan 0.000 0.462 47 C N -0.531 118.846 119.300 0.129 0.000 2.985 47 C HA 0.588 5.048 4.460 -0.000 0.000 0.314 47 C C -0.626 174.437 174.990 0.122 0.000 1.215 47 C CA -0.899 58.190 59.018 0.119 0.000 1.414 47 C CB 1.489 29.295 27.740 0.111 0.000 1.842 47 C HN -0.003 nan 8.230 nan 0.000 0.477 48 V N 6.366 126.363 119.914 0.139 0.000 2.406 48 V HA 0.328 4.448 4.120 -0.000 0.000 0.272 48 V C 0.536 176.710 176.094 0.133 0.000 1.043 48 V CA -0.137 62.259 62.300 0.160 0.000 0.915 48 V CB 0.610 32.551 31.823 0.197 0.000 0.988 48 V HN 0.758 nan 8.190 nan 0.000 0.466 49 L N 2.390 123.674 121.223 0.100 0.000 2.490 49 L HA 0.433 4.773 4.340 -0.000 0.000 0.245 49 L C 1.080 178.011 176.870 0.102 0.000 1.185 49 L CA -0.657 54.237 54.840 0.091 0.000 0.813 49 L CB 0.020 42.117 42.059 0.063 0.000 1.233 49 L HN 0.616 nan 8.230 nan 0.000 0.489 50 D N -0.102 120.355 120.400 0.095 0.000 2.813 50 D HA -0.303 4.337 4.640 -0.000 0.000 0.218 50 D C 0.889 177.267 176.300 0.130 0.000 1.240 50 D CA 0.725 54.784 54.000 0.098 0.000 0.644 50 D CB -0.424 40.415 40.800 0.065 0.000 0.966 50 D HN 0.637 nan 8.370 nan 0.000 0.398 51 Y N 0.421 120.740 120.300 0.031 0.000 2.173 51 Y HA -0.325 4.225 4.550 -0.000 0.000 0.282 51 Y C 1.937 177.844 175.900 0.012 0.000 1.192 51 Y CA 2.425 60.539 58.100 0.024 0.000 1.176 51 Y CB 0.051 38.518 38.460 0.011 0.000 0.969 51 Y HN 0.266 nan 8.280 nan 0.000 0.519 52 D N 0.205 120.794 120.400 0.315 0.000 2.088 52 D HA -0.220 4.420 4.640 -0.000 0.000 0.196 52 D C 0.825 177.157 176.300 0.053 0.000 0.983 52 D CA 1.641 55.768 54.000 0.213 0.000 0.846 52 D CB -0.600 40.297 40.800 0.162 0.000 0.992 52 D HN 0.556 nan 8.370 nan 0.000 0.448 53 N N 0.488 119.213 118.700 0.043 0.000 2.668 53 N HA -0.032 4.708 4.740 -0.000 0.000 0.201 53 N C 0.051 175.556 175.510 -0.009 0.000 1.408 53 N CA -0.425 52.635 53.050 0.016 0.000 0.905 53 N CB -0.047 38.456 38.487 0.025 0.000 1.093 53 N HN 0.329 nan 8.380 nan 0.000 0.453 54 I N 1.087 121.626 120.570 -0.052 0.000 2.742 54 I HA -0.101 4.069 4.170 -0.000 0.000 0.287 54 I C 0.744 176.827 176.117 -0.057 0.000 1.186 54 I CA 0.340 61.599 61.300 -0.069 0.000 1.417 54 I CB 0.115 38.011 38.000 -0.173 0.000 1.377 54 I HN 0.052 nan 8.210 nan 0.000 0.556 55 D N 7.184 127.572 120.400 -0.020 0.000 2.348 55 D HA 0.192 4.832 4.640 -0.000 0.000 0.253 55 D C 0.735 177.017 176.300 -0.031 0.000 1.161 55 D CA 0.165 54.157 54.000 -0.013 0.000 0.876 55 D CB 1.196 42.006 40.800 0.016 0.000 1.160 55 D HN 0.398 nan 8.370 nan 0.000 0.459 56 I N 1.930 122.475 120.570 -0.043 0.000 3.616 56 I HA -0.014 4.156 4.170 -0.000 0.000 0.296 56 I C 0.951 177.088 176.117 0.034 0.000 1.226 56 I CA -0.081 61.184 61.300 -0.058 0.000 1.394 56 I CB 0.034 37.939 38.000 -0.158 0.000 1.171 56 I HN 0.444 nan 8.210 nan 0.000 0.442 57 Q N 0.750 120.573 119.800 0.038 0.000 0.407 57 Q HA -0.161 4.179 4.340 -0.000 0.000 0.313 57 Q C -0.199 175.875 176.000 0.124 0.000 1.086 57 Q CA 0.608 56.453 55.803 0.069 0.000 0.270 57 Q CB -0.399 28.385 28.738 0.076 0.000 5.580 57 Q HN 0.360 nan 8.270 nan 0.000 0.313 58 R N -0.069 120.499 120.500 0.113 0.000 2.308 58 R HA 0.485 4.825 4.340 -0.000 0.000 0.305 58 R C 0.138 176.516 176.300 0.131 0.000 1.053 58 R CA 0.393 56.573 56.100 0.132 0.000 0.957 58 R CB 1.068 31.406 30.300 0.064 0.000 1.022 58 R HN 0.519 nan 8.270 nan 0.000 0.461 59 G N 2.197 111.075 108.800 0.131 0.000 2.367 59 G HA2 0.330 4.290 3.960 -0.000 0.000 0.314 59 G HA3 0.330 4.290 3.960 -0.000 0.000 0.314 59 G C -0.521 174.168 174.900 -0.352 0.000 1.130 59 G CA -0.779 44.075 45.100 -0.410 0.000 0.864 59 G HN 0.621 nan 8.290 nan 0.000 0.486 60 R N 1.036 121.361 120.500 -0.290 0.000 2.532 60 R HA 0.602 4.942 4.340 -0.000 0.000 0.272 60 R C -0.533 175.662 176.300 -0.176 0.000 1.032 60 R CA -0.820 55.180 56.100 -0.167 0.000 1.089 60 R CB 1.227 31.467 30.300 -0.100 0.000 1.098 60 R HN 0.329 nan 8.270 nan 0.000 0.526 61 I N 3.441 123.959 120.570 -0.087 0.000 2.342 61 I HA 0.133 4.303 4.170 -0.000 0.000 0.291 61 I C 0.861 176.946 176.117 -0.053 0.000 1.010 61 I CA -0.735 60.536 61.300 -0.049 0.000 1.308 61 I CB 1.021 39.013 38.000 -0.013 0.000 1.400 61 I HN 0.474 nan 8.210 nan 0.000 0.488 62 L N 7.433 128.625 121.223 -0.052 0.000 2.294 62 L HA 0.106 4.446 4.340 -0.000 0.000 0.203 62 L C -1.473 175.373 176.870 -0.040 0.000 1.150 62 L CA -0.418 54.395 54.840 -0.044 0.000 0.847 62 L CB -0.182 41.856 42.059 -0.036 0.000 1.231 62 L HN 0.543 nan 8.230 nan 0.000 0.568 63 P HA 0.206 nan 4.420 nan 0.000 0.364 63 P C 0.051 177.332 177.300 -0.032 0.000 1.518 63 P CA -0.003 63.077 63.100 -0.033 0.000 1.556 63 P CB 1.389 33.072 31.700 -0.028 0.000 1.704 64 T N -1.151 113.383 114.554 -0.033 0.000 3.177 64 T HA 0.112 4.462 4.350 -0.000 0.000 0.262 64 T C 0.318 174.997 174.700 -0.036 0.000 0.959 64 T CA 0.432 62.514 62.100 -0.030 0.000 0.996 64 T CB 0.408 69.262 68.868 -0.024 0.000 1.185 64 T HN 0.237 nan 8.240 nan 0.000 0.486 65 D N -0.127 120.251 120.400 -0.037 0.000 2.449 65 D HA 0.420 5.060 4.640 -0.000 0.000 0.250 65 D C 0.948 177.202 176.300 -0.076 0.000 1.050 65 D CA -0.504 53.470 54.000 -0.043 0.000 1.024 65 D CB 1.441 42.234 40.800 -0.012 0.000 1.218 65 D HN 0.188 nan 8.370 nan 0.000 0.566 66 G N -0.550 108.170 108.800 -0.133 0.000 2.712 66 G HA2 -0.049 3.911 3.960 -0.000 0.000 0.212 66 G HA3 -0.049 3.911 3.960 -0.000 0.000 0.212 66 G C 0.487 175.279 174.900 -0.181 0.000 1.142 66 G CA -0.159 44.808 45.100 -0.222 0.000 0.789 66 G HN 0.421 nan 8.290 nan 0.000 0.535 67 S N 0.591 116.240 115.700 -0.085 0.000 2.643 67 S HA 0.340 4.810 4.470 -0.000 0.000 0.310 67 S C 0.640 175.272 174.600 0.054 0.000 1.253 67 S CA 0.308 58.524 58.200 0.026 0.000 1.047 67 S CB 0.733 63.958 63.200 0.041 0.000 0.767 67 S HN 0.653 nan 8.310 nan 0.000 0.498 68 A N 2.484 125.388 122.820 0.139 0.000 2.299 68 A HA 0.726 5.046 4.320 -0.000 0.000 0.332 68 A C -0.097 177.324 177.584 -0.272 0.000 1.131 68 A CA -0.690 51.296 52.037 -0.085 0.000 0.844 68 A CB 0.943 19.854 19.000 -0.148 0.000 1.251 68 A HN 0.788 nan 8.150 nan 0.000 0.486 69 E N 0.607 120.521 120.200 -0.476 0.000 2.283 69 E HA 0.529 4.879 4.350 -0.000 0.000 0.258 69 E C -1.930 174.424 176.600 -0.410 0.000 0.893 69 E CA -0.287 55.921 56.400 -0.319 0.000 0.798 69 E CB 0.749 30.368 29.700 -0.135 0.000 1.242 69 E HN 0.449 nan 8.360 nan 0.000 0.414 70 F N 2.208 122.148 119.950 -0.017 0.000 2.450 70 F HA 0.366 4.893 4.527 -0.000 0.000 0.332 70 F C 0.801 176.583 175.800 -0.031 0.000 1.093 70 F CA -1.121 56.862 58.000 -0.028 0.000 1.003 70 F CB 0.984 39.957 39.000 -0.044 0.000 1.151 70 F HN 0.303 nan 8.300 nan 0.000 0.474 71 N N 2.290 121.086 118.700 0.160 0.000 2.645 71 N HA 0.163 4.903 4.740 -0.000 0.000 0.233 71 N C -1.167 174.381 175.510 0.065 0.000 1.058 71 N CA -0.036 53.062 53.050 0.080 0.000 0.942 71 N CB 0.786 39.306 38.487 0.055 0.000 1.210 71 N HN 0.384 nan 8.380 nan 0.000 0.512 72 V N 3.698 123.624 119.914 0.020 0.000 2.397 72 V HA 0.007 4.127 4.120 -0.000 0.000 0.262 72 V C 0.651 176.737 176.094 -0.014 0.000 1.047 72 V CA -0.270 62.002 62.300 -0.046 0.000 1.003 72 V CB 0.191 31.921 31.823 -0.155 0.000 1.037 72 V HN 0.423 nan 8.190 nan 0.000 0.480 73 K N 7.537 127.965 120.400 0.047 0.000 2.267 73 K HA 0.403 4.723 4.320 -0.000 0.000 0.282 73 K C -0.597 176.130 176.600 0.212 0.000 1.078 73 K CA -0.297 56.073 56.287 0.137 0.000 0.903 73 K CB 0.221 32.775 32.500 0.090 0.000 1.111 73 K HN 0.652 nan 8.250 nan 0.000 0.475 74 Y N 0.762 121.046 120.300 -0.027 0.000 2.876 74 Y HA 0.691 5.241 4.550 -0.000 0.000 0.318 74 Y C -0.681 175.218 175.900 -0.002 0.000 1.275 74 Y CA -1.746 56.336 58.100 -0.030 0.000 1.144 74 Y CB 1.306 39.736 38.460 -0.050 0.000 1.376 74 Y HN 0.397 nan 8.280 nan 0.000 0.589 75 R N 1.351 121.765 120.500 -0.144 0.000 2.522 75 R HA 0.773 5.113 4.340 -0.000 0.000 0.283 75 R C -2.151 174.019 176.300 -0.218 0.000 1.074 75 R CA -0.428 55.525 56.100 -0.246 0.000 0.925 75 R CB 2.049 32.312 30.300 -0.062 0.000 1.205 75 R HN 1.081 nan 8.270 nan 0.000 0.436 76 A N 2.890 125.561 122.820 -0.248 0.000 2.530 76 A HA 0.616 4.936 4.320 -0.000 0.000 0.288 76 A C -1.394 176.203 177.584 0.022 0.000 1.172 76 A CA -0.643 51.344 52.037 -0.083 0.000 0.733 76 A CB 2.068 21.015 19.000 -0.087 0.000 1.320 76 A HN 0.381 nan 8.150 nan 0.000 0.419 77 V N 1.590 121.556 119.914 0.087 0.000 2.368 77 V HA 0.455 4.575 4.120 -0.000 0.000 0.266 77 V C -0.162 176.037 176.094 0.176 0.000 1.045 77 V CA 0.011 62.404 62.300 0.155 0.000 0.899 77 V CB 0.624 32.552 31.823 0.175 0.000 1.006 77 V HN 0.695 nan 8.190 nan 0.000 0.470 78 V N 4.412 124.455 119.914 0.214 0.000 3.166 78 V HA 0.716 4.836 4.120 -0.000 0.000 0.317 78 V C -0.665 175.582 176.094 0.255 0.000 1.136 78 V CA -1.057 61.372 62.300 0.216 0.000 1.035 78 V CB 2.059 34.000 31.823 0.196 0.000 1.110 78 V HN 0.689 nan 8.190 nan 0.000 0.450 79 F N 2.071 121.999 119.950 -0.037 0.000 2.911 79 F HA 0.604 5.131 4.527 -0.000 0.000 0.349 79 F C -1.287 174.437 175.800 -0.128 0.000 1.222 79 F CA -0.917 56.965 58.000 -0.197 0.000 1.164 79 F CB 1.387 39.841 39.000 -0.910 0.000 1.454 79 F HN 0.548 nan 8.300 nan 0.000 0.616 80 K N 7.291 127.399 120.400 -0.487 0.000 2.640 80 K HA 0.490 4.810 4.320 -0.000 0.000 0.245 80 K C -3.367 172.856 176.600 -0.628 0.000 0.962 80 K CA -1.749 54.119 56.287 -0.699 0.000 0.896 80 K CB 2.045 34.232 32.500 -0.522 0.000 1.147 80 K HN 0.370 nan 8.250 nan 0.000 0.445 81 P HA 0.068 nan 4.420 nan 0.000 0.271 81 P C -0.864 176.320 177.300 -0.194 0.000 1.228 81 P CA 0.108 63.102 63.100 -0.176 0.000 0.797 81 P CB 0.293 31.875 31.700 -0.197 0.000 0.914 82 F N -2.005 117.924 119.950 -0.034 0.000 2.662 82 F HA 0.355 4.882 4.527 -0.000 0.000 0.312 82 F C 0.452 176.253 175.800 0.001 0.000 1.113 82 F CA -1.050 56.938 58.000 -0.018 0.000 0.951 82 F CB 1.253 40.257 39.000 0.006 0.000 1.344 82 F HN 0.038 nan 8.300 nan 0.000 0.462 83 K N 0.863 121.392 120.400 0.215 0.000 2.349 83 K HA 0.490 4.810 4.320 -0.000 0.000 0.289 83 K C 0.619 177.287 176.600 0.113 0.000 1.064 83 K CA 0.463 56.823 56.287 0.121 0.000 0.947 83 K CB 0.267 32.816 32.500 0.081 0.000 1.007 83 K HN 0.950 nan 8.250 nan 0.000 0.478 84 G N 2.048 110.900 108.800 0.087 0.000 2.163 84 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.213 84 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.213 84 G C -0.158 174.777 174.900 0.058 0.000 0.991 84 G CA -0.278 44.858 45.100 0.060 0.000 0.653 84 G HN 0.639 nan 8.290 nan 0.000 0.518 85 E N 0.413 120.668 120.200 0.093 0.000 2.216 85 E HA 0.543 4.893 4.350 -0.000 0.000 0.279 85 E C -0.203 176.451 176.600 0.091 0.000 0.997 85 E CA -0.650 55.806 56.400 0.093 0.000 0.817 85 E CB 1.438 31.240 29.700 0.171 0.000 1.096 85 E HN 0.117 nan 8.360 nan 0.000 0.393 86 V N 5.436 125.393 119.914 0.072 0.000 2.370 86 V HA 0.373 4.493 4.120 -0.000 0.000 0.283 86 V C -0.048 176.094 176.094 0.081 0.000 1.023 86 V CA -0.511 61.831 62.300 0.070 0.000 0.857 86 V CB 0.832 32.684 31.823 0.048 0.000 0.985 86 V HN 0.533 nan 8.190 nan 0.000 0.443 87 V N 1.423 121.393 119.914 0.093 0.000 3.114 87 V HA 0.880 5.000 4.120 -0.000 0.000 0.308 87 V C -1.562 174.579 176.094 0.079 0.000 1.168 87 V CA -1.003 61.355 62.300 0.096 0.000 1.015 87 V CB 2.554 34.465 31.823 0.148 0.000 1.050 87 V HN 0.774 nan 8.190 nan 0.000 0.433 88 D N 0.421 120.856 120.400 0.059 0.000 2.457 88 D HA 0.886 5.526 4.640 -0.000 0.000 0.240 88 D C 0.140 176.461 176.300 0.035 0.000 1.041 88 D CA -0.121 53.904 54.000 0.042 0.000 0.861 88 D CB 1.918 42.731 40.800 0.022 0.000 1.394 88 D HN 1.149 nan 8.370 nan 0.000 0.473 89 G N -0.769 108.047 108.800 0.027 0.000 2.731 89 G HA2 0.569 4.529 3.960 -0.000 0.000 0.309 89 G HA3 0.569 4.529 3.960 -0.000 0.000 0.309 89 G C -1.374 173.525 174.900 -0.002 0.000 1.273 89 G CA -0.848 44.265 45.100 0.021 0.000 0.798 89 G HN 0.451 nan 8.290 nan 0.000 0.509 90 T N 0.969 115.526 114.554 0.004 0.000 2.770 90 T HA 0.528 4.878 4.350 -0.000 0.000 0.283 90 T C 0.344 175.038 174.700 -0.008 0.000 0.988 90 T CA -0.263 61.829 62.100 -0.012 0.000 0.957 90 T CB 1.529 70.396 68.868 -0.001 0.000 0.930 90 T HN 0.471 nan 8.240 nan 0.000 0.443 91 V N 3.948 123.827 119.914 -0.058 0.000 2.872 91 V HA 0.093 4.213 4.120 -0.000 0.000 0.307 91 V C 1.020 177.122 176.094 0.013 0.000 1.072 91 V CA 0.212 62.480 62.300 -0.053 0.000 1.148 91 V CB 0.807 32.522 31.823 -0.179 0.000 0.954 91 V HN 0.834 nan 8.190 nan 0.000 0.490 92 V N 1.375 121.327 119.914 0.062 0.000 3.278 92 V HA 0.144 4.264 4.120 -0.000 0.000 0.215 92 V C 0.648 176.792 176.094 0.082 0.000 1.287 92 V CA 0.806 63.145 62.300 0.066 0.000 1.302 92 V CB 0.711 32.578 31.823 0.073 0.000 1.228 92 V HN 0.869 nan 8.190 nan 0.000 0.523 93 S N -0.624 115.141 115.700 0.108 0.000 2.593 93 S HA 0.669 5.139 4.470 -0.000 0.000 0.297 93 S C -0.776 173.938 174.600 0.190 0.000 1.112 93 S CA -0.572 57.695 58.200 0.113 0.000 1.043 93 S CB 1.959 65.194 63.200 0.058 0.000 1.054 93 S HN 0.424 nan 8.310 nan 0.000 0.516 94 C N 2.826 122.252 119.300 0.210 0.000 2.727 94 C HA 0.750 5.210 4.460 -0.000 0.000 0.369 94 C C -0.084 175.089 174.990 0.305 0.000 1.067 94 C CA -0.159 59.056 59.018 0.328 0.000 1.273 94 C CB 0.000 27.977 27.740 0.395 0.000 1.778 94 C HN 1.153 nan 8.230 nan 0.000 0.467 95 S N 3.936 119.766 115.700 0.217 0.000 2.810 95 S HA 0.470 4.940 4.470 -0.000 0.000 0.315 95 S C 0.678 175.046 174.600 -0.388 0.000 1.138 95 S CA -0.683 57.550 58.200 0.054 0.000 0.889 95 S CB 1.189 64.416 63.200 0.045 0.000 1.236 95 S HN 0.787 nan 8.310 nan 0.000 0.548 96 Q N -0.158 119.348 119.800 -0.489 0.000 2.368 96 Q HA -0.110 4.230 4.340 -0.000 0.000 0.210 96 Q C 1.036 176.779 176.000 -0.428 0.000 0.982 96 Q CA 1.558 56.843 55.803 -0.863 0.000 0.884 96 Q CB -0.618 28.064 28.738 -0.092 0.000 0.933 96 Q HN 0.740 nan 8.270 nan 0.000 0.460 97 H N -0.427 118.523 119.070 -0.201 0.000 2.592 97 H HA 0.356 4.912 4.556 -0.000 0.000 0.265 97 H C 0.780 176.136 175.328 0.047 0.000 0.955 97 H CA 0.280 56.311 56.048 -0.028 0.000 1.175 97 H CB 1.127 30.933 29.762 0.073 0.000 1.433 97 H HN 0.347 nan 8.280 nan 0.000 0.537 98 G N 1.033 109.928 108.800 0.158 0.000 2.369 98 G HA2 0.114 4.074 3.960 -0.000 0.000 0.295 98 G HA3 0.114 4.074 3.960 -0.000 0.000 0.295 98 G C -1.624 173.384 174.900 0.179 0.000 1.298 98 G CA -0.680 44.378 45.100 -0.070 0.000 0.940 98 G HN 0.143 nan 8.290 nan 0.000 0.536 99 F N -0.780 119.209 119.950 0.065 0.000 2.556 99 F HA 0.927 5.454 4.527 -0.000 0.000 0.327 99 F C -0.250 175.750 175.800 0.333 0.000 1.059 99 F CA -2.102 55.985 58.000 0.146 0.000 0.953 99 F CB 2.036 41.002 39.000 -0.057 0.000 1.227 99 F HN 0.650 nan 8.300 nan 0.000 0.478 100 E N 1.502 122.089 120.200 0.645 0.000 2.165 100 E HA 0.587 4.937 4.350 -0.000 0.000 0.266 100 E C -1.760 175.053 176.600 0.354 0.000 0.889 100 E CA -0.810 55.903 56.400 0.523 0.000 0.756 100 E CB 1.851 31.723 29.700 0.288 0.000 1.131 100 E HN 0.662 nan 8.360 nan 0.000 0.411 101 V N 4.416 124.526 119.914 0.327 0.000 2.539 101 V HA 0.193 4.312 4.120 -0.000 0.000 0.292 101 V C -0.081 176.104 176.094 0.152 0.000 1.045 101 V CA -0.488 61.917 62.300 0.176 0.000 0.945 101 V CB 1.578 33.496 31.823 0.159 0.000 0.993 101 V HN 0.725 nan 8.190 nan 0.000 0.464 102 Q N 3.399 123.261 119.800 0.104 0.000 2.509 102 Q HA 0.388 4.728 4.340 -0.000 0.000 0.236 102 Q C -1.283 174.767 176.000 0.083 0.000 1.073 102 Q CA -0.380 55.484 55.803 0.101 0.000 0.867 102 Q CB 1.427 30.217 28.738 0.087 0.000 1.181 102 Q HN 0.633 nan 8.270 nan 0.000 0.526 103 V N 4.903 124.880 119.914 0.105 0.000 2.338 103 V HA 0.369 4.489 4.120 -0.000 0.000 0.255 103 V C 0.998 177.138 176.094 0.076 0.000 1.082 103 V CA 0.867 63.228 62.300 0.101 0.000 0.951 103 V CB -0.194 31.723 31.823 0.158 0.000 1.102 103 V HN 1.039 nan 8.190 nan 0.000 0.489 104 G N 7.579 116.387 108.800 0.012 0.000 2.547 104 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.271 104 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.271 104 G C -0.964 173.936 174.900 -0.001 0.000 1.209 104 G CA 0.141 45.208 45.100 -0.056 0.000 0.959 104 G HN 0.565 nan 8.290 nan 0.000 0.563 105 P HA 0.065 nan 4.420 nan 0.000 0.237 105 P C 0.873 178.222 177.300 0.081 0.000 1.178 105 P CA 1.502 64.654 63.100 0.087 0.000 0.766 105 P CB 0.069 31.861 31.700 0.154 0.000 0.876 106 M N -0.154 119.453 119.600 0.012 0.000 2.654 106 M HA 0.440 4.920 4.480 -0.000 0.000 0.310 106 M C -1.107 175.252 176.300 0.098 0.000 1.211 106 M CA -0.650 54.653 55.300 0.005 0.000 0.947 106 M CB 2.360 34.899 32.600 -0.102 0.000 1.647 106 M HN -0.402 nan 8.290 nan 0.000 0.481 107 K N 2.505 122.981 120.400 0.128 0.000 2.450 107 K HA 0.533 4.853 4.320 -0.000 0.000 0.257 107 K C -1.664 175.076 176.600 0.232 0.000 0.953 107 K CA -0.691 55.715 56.287 0.197 0.000 0.844 107 K CB 2.238 34.889 32.500 0.252 0.000 1.103 107 K HN 0.534 nan 8.250 nan 0.000 0.429 108 V N 4.250 124.290 119.914 0.211 0.000 2.427 108 V HA 0.394 4.514 4.120 -0.000 0.000 0.286 108 V C -0.519 175.745 176.094 0.284 0.000 1.034 108 V CA -0.809 61.619 62.300 0.213 0.000 0.893 108 V CB 0.844 32.764 31.823 0.161 0.000 0.982 108 V HN 0.558 nan 8.190 nan 0.000 0.452 109 F N 5.336 125.337 119.950 0.086 0.000 2.492 109 F HA 0.795 5.322 4.527 -0.000 0.000 0.327 109 F C -0.506 175.273 175.800 -0.035 0.000 1.079 109 F CA -1.130 56.894 58.000 0.040 0.000 0.967 109 F CB 1.883 40.888 39.000 0.009 0.000 1.169 109 F HN 0.224 nan 8.300 nan 0.000 0.472 110 V N 4.059 123.362 119.914 -1.018 0.000 2.443 110 V HA 0.283 4.403 4.120 -0.000 0.000 0.293 110 V C -0.302 174.911 176.094 -1.468 0.000 1.021 110 V CA -0.808 60.842 62.300 -1.083 0.000 0.848 110 V CB 1.483 32.781 31.823 -0.875 0.000 0.998 110 V HN 0.868 nan 8.190 nan 0.000 0.424 111 T N 4.398 118.326 114.554 -1.043 0.000 2.888 111 T HA 0.059 4.409 4.350 -0.000 0.000 0.301 111 T C 1.275 175.689 174.700 -0.478 0.000 1.001 111 T CA -0.038 61.673 62.100 -0.648 0.000 1.147 111 T CB 0.960 69.647 68.868 -0.302 0.000 0.931 111 T HN 0.855 nan 8.240 nan 0.000 0.541 112 K N 2.710 122.881 120.400 -0.383 0.000 2.077 112 K HA -0.250 4.070 4.320 -0.000 0.000 0.213 112 K C 1.471 177.860 176.600 -0.353 0.000 1.051 112 K CA 1.932 58.008 56.287 -0.353 0.000 0.929 112 K CB -0.252 32.036 32.500 -0.353 0.000 0.715 112 K HN 0.669 nan 8.250 nan 0.000 0.451 113 H N -0.793 118.213 119.070 -0.106 0.000 2.543 113 H HA 0.091 4.647 4.556 -0.000 0.000 0.269 113 H C 0.762 176.033 175.328 -0.094 0.000 1.005 113 H CA 0.592 56.595 56.048 -0.074 0.000 1.146 113 H CB 0.363 30.093 29.762 -0.055 0.000 1.353 113 H HN 0.164 nan 8.280 nan 0.000 0.595 114 L N 0.065 121.234 121.223 -0.090 0.000 2.693 114 L HA 0.207 4.547 4.340 -0.000 0.000 0.235 114 L C 0.618 177.415 176.870 -0.121 0.000 1.127 114 L CA 0.237 55.013 54.840 -0.107 0.000 0.914 114 L CB 0.091 42.044 42.059 -0.176 0.000 1.193 114 L HN -0.006 nan 8.230 nan 0.000 0.502 115 M N -0.338 119.182 119.600 -0.133 0.000 2.356 115 M HA 0.467 4.947 4.480 -0.000 0.000 0.219 115 M C -1.937 174.349 176.300 -0.023 0.000 1.004 115 M CA -1.686 53.557 55.300 -0.094 0.000 1.427 115 M CB -0.411 32.114 32.600 -0.127 0.000 1.197 115 M HN -0.256 nan 8.290 nan 0.000 0.739 116 P HA 0.227 nan 4.420 nan 0.000 0.328 116 P C -0.620 176.706 177.300 0.043 0.000 1.305 116 P CA 0.046 63.161 63.100 0.026 0.000 0.745 116 P CB 0.760 32.479 31.700 0.031 0.000 1.462 117 Q N -0.531 119.297 119.800 0.046 0.000 2.389 117 Q HA -0.040 4.300 4.340 -0.000 0.000 0.198 117 Q C 1.764 177.799 176.000 0.058 0.000 0.967 117 Q CA 0.997 56.833 55.803 0.055 0.000 0.863 117 Q CB -0.554 28.211 28.738 0.044 0.000 0.987 117 Q HN 0.505 nan 8.270 nan 0.000 0.557 118 D N 0.802 121.230 120.400 0.047 0.000 2.362 118 D HA -0.182 4.458 4.640 -0.000 0.000 0.215 118 D C 0.165 176.501 176.300 0.061 0.000 0.978 118 D CA 0.550 54.577 54.000 0.045 0.000 0.921 118 D CB -0.074 40.746 40.800 0.034 0.000 0.895 118 D HN 0.094 nan 8.370 nan 0.000 0.494 119 L N 1.995 123.269 121.223 0.085 0.000 2.255 119 L HA 0.270 4.610 4.340 -0.000 0.000 0.289 119 L C 0.307 177.271 176.870 0.155 0.000 1.046 119 L CA -0.402 54.517 54.840 0.132 0.000 0.816 119 L CB 1.046 43.204 42.059 0.165 0.000 1.197 119 L HN 0.019 nan 8.230 nan 0.000 0.427 120 T N 1.532 116.157 114.554 0.117 0.000 2.880 120 T HA 0.544 4.894 4.350 -0.000 0.000 0.279 120 T C -0.373 174.344 174.700 0.027 0.000 0.990 120 T CA -0.531 61.614 62.100 0.075 0.000 0.938 120 T CB 1.037 69.914 68.868 0.014 0.000 1.206 120 T HN 0.359 nan 8.240 nan 0.000 0.573 121 F N 1.828 121.597 119.950 -0.302 0.000 2.460 121 F HA 0.563 5.090 4.527 -0.000 0.000 0.341 121 F C -0.738 174.840 175.800 -0.371 0.000 1.130 121 F CA -1.505 56.081 58.000 -0.689 0.000 0.962 121 F CB 1.088 39.585 39.000 -0.839 0.000 1.171 121 F HN 0.640 nan 8.300 nan 0.000 0.436 122 N N 4.832 123.013 118.700 -0.864 0.000 2.437 122 N HA 0.434 5.174 4.740 -0.000 0.000 0.243 122 N C 0.437 175.335 175.510 -1.020 0.000 1.041 122 N CA 0.397 52.999 53.050 -0.746 0.000 0.940 122 N CB 1.585 39.867 38.487 -0.341 0.000 1.133 122 N HN 0.766 nan 8.380 nan 0.000 0.506 123 A N 3.136 125.348 122.820 -1.014 0.000 1.872 123 A HA 0.098 4.418 4.320 -0.000 0.000 0.214 123 A C 1.645 179.069 177.584 -0.267 0.000 1.187 123 A CA 1.204 52.860 52.037 -0.635 0.000 0.614 123 A CB -0.993 17.806 19.000 -0.334 0.000 0.826 123 A HN 0.647 nan 8.150 nan 0.000 0.442 124 G N 0.754 109.423 108.800 -0.218 0.000 3.229 124 G HA2 0.257 4.217 3.960 -0.000 0.000 0.214 124 G HA3 0.257 4.217 3.960 -0.000 0.000 0.214 124 G C 0.543 175.383 174.900 -0.101 0.000 1.256 124 G CA 0.656 45.684 45.100 -0.120 0.000 1.042 124 G HN 0.689 nan 8.290 nan 0.000 0.497 125 S N -1.006 114.625 115.700 -0.115 0.000 2.651 125 S HA 0.572 5.042 4.470 -0.000 0.000 0.291 125 S C -0.439 174.148 174.600 -0.022 0.000 1.141 125 S CA -1.036 57.123 58.200 -0.068 0.000 1.027 125 S CB 2.276 65.430 63.200 -0.078 0.000 1.043 125 S HN 0.203 nan 8.310 nan 0.000 0.530 126 N N 1.708 120.405 118.700 -0.004 0.000 2.629 126 N HA 0.307 5.047 4.740 -0.000 0.000 0.277 126 N C -2.761 172.760 175.510 0.018 0.000 1.188 126 N CA -0.866 52.192 53.050 0.013 0.000 0.835 126 N CB 1.242 39.734 38.487 0.008 0.000 1.420 126 N HN 0.671 nan 8.380 nan 0.000 0.542 127 P HA 0.334 nan 4.420 nan 0.000 0.272 127 P C -2.890 174.449 177.300 0.066 0.000 1.230 127 P CA -0.952 62.178 63.100 0.050 0.000 0.788 127 P CB 0.087 31.820 31.700 0.055 0.000 0.949 128 P HA 0.026 nan 4.420 nan 0.000 0.264 128 P C -0.062 177.365 177.300 0.211 0.000 1.183 128 P CA 0.626 63.817 63.100 0.152 0.000 0.763 128 P CB 0.312 32.154 31.700 0.237 0.000 0.807 129 S N 1.920 117.734 115.700 0.190 0.000 2.752 129 S HA 0.627 5.097 4.470 -0.000 0.000 0.284 129 S C -1.782 172.981 174.600 0.272 0.000 1.189 129 S CA -0.648 57.717 58.200 0.274 0.000 0.835 129 S CB 0.935 64.219 63.200 0.140 0.000 1.192 129 S HN 0.198 nan 8.310 nan 0.000 0.506 130 Y N 0.979 121.406 120.300 0.211 0.000 2.332 130 Y HA 0.499 5.049 4.550 -0.000 0.000 0.326 130 Y C 0.180 176.152 175.900 0.119 0.000 0.978 130 Y CA -0.438 57.795 58.100 0.222 0.000 1.205 130 Y CB 1.768 40.401 38.460 0.289 0.000 1.131 130 Y HN 0.666 nan 8.280 nan 0.000 0.462 131 Q N 1.468 121.339 119.800 0.120 0.000 2.227 131 Q HA 0.676 5.016 4.340 -0.000 0.000 0.245 131 Q C -0.428 175.624 176.000 0.088 0.000 0.926 131 Q CA -0.536 55.315 55.803 0.079 0.000 0.895 131 Q CB 2.095 30.841 28.738 0.014 0.000 1.230 131 Q HN 0.642 nan 8.270 nan 0.000 0.450 132 S N -0.564 115.177 115.700 0.068 0.000 2.794 132 S HA 0.309 4.779 4.470 -0.000 0.000 0.299 132 S C 0.550 175.172 174.600 0.036 0.000 1.179 132 S CA -0.448 57.788 58.200 0.059 0.000 0.838 132 S CB 1.424 64.666 63.200 0.070 0.000 1.206 132 S HN 0.618 nan 8.310 nan 0.000 0.523 133 S N 1.268 116.986 115.700 0.029 0.000 2.359 133 S HA -0.164 4.306 4.470 -0.000 0.000 0.222 133 S C 1.448 176.058 174.600 0.017 0.000 1.038 133 S CA 2.114 60.325 58.200 0.019 0.000 1.051 133 S CB -0.489 62.720 63.200 0.016 0.000 0.944 133 S HN 0.809 nan 8.310 nan 0.000 0.433 134 E N -0.465 119.746 120.200 0.019 0.000 2.474 134 E HA 0.187 4.537 4.350 -0.000 0.000 0.215 134 E C -0.641 175.971 176.600 0.022 0.000 0.867 134 E CA -0.204 56.206 56.400 0.017 0.000 1.135 134 E CB 0.170 29.877 29.700 0.012 0.000 1.147 134 E HN 0.203 nan 8.360 nan 0.000 0.534 135 D N 1.379 121.797 120.400 0.031 0.000 2.264 135 D HA 0.315 4.955 4.640 -0.000 0.000 0.249 135 D C -0.749 175.581 176.300 0.051 0.000 1.070 135 D CA -0.266 53.756 54.000 0.038 0.000 0.912 135 D CB 2.593 43.420 40.800 0.045 0.000 1.193 135 D HN -0.105 nan 8.370 nan 0.000 0.427 136 V N 3.325 123.267 119.914 0.046 0.000 2.532 136 V HA 0.315 4.435 4.120 -0.000 0.000 0.294 136 V C -0.169 175.956 176.094 0.053 0.000 1.036 136 V CA -0.588 61.747 62.300 0.058 0.000 0.876 136 V CB 1.490 33.336 31.823 0.038 0.000 1.012 136 V HN 0.370 nan 8.190 nan 0.000 0.432 137 I N 4.549 125.173 120.570 0.090 0.000 2.378 137 I HA 0.744 4.914 4.170 -0.000 0.000 0.291 137 I C 0.263 176.438 176.117 0.095 0.000 0.992 137 I CA 0.141 61.466 61.300 0.041 0.000 1.154 137 I CB 2.145 40.137 38.000 -0.012 0.000 1.315 137 I HN 0.614 nan 8.210 nan 0.000 0.448 138 T N 4.104 118.678 114.554 0.032 0.000 2.618 138 T HA 0.449 4.799 4.350 -0.000 0.000 0.293 138 T C 1.324 176.037 174.700 0.022 0.000 1.093 138 T CA -0.699 61.446 62.100 0.076 0.000 1.061 138 T CB 1.003 69.917 68.868 0.076 0.000 1.498 138 T HN 0.324 nan 8.240 nan 0.000 0.494 139 I N 0.960 121.560 120.570 0.049 0.000 3.456 139 I HA -0.356 3.814 4.170 -0.000 0.000 0.172 139 I C 2.314 178.429 176.117 -0.002 0.000 0.811 139 I CA 1.623 62.942 61.300 0.032 0.000 1.079 139 I CB -0.466 37.557 38.000 0.039 0.000 0.826 139 I HN 0.524 nan 8.210 nan 0.000 0.317 140 K N 1.299 121.698 120.400 -0.002 0.000 2.362 140 K HA 0.006 4.326 4.320 -0.000 0.000 0.200 140 K C 0.903 177.484 176.600 -0.033 0.000 1.046 140 K CA 0.606 56.886 56.287 -0.012 0.000 0.952 140 K CB -0.701 31.797 32.500 -0.004 0.000 0.753 140 K HN 0.633 nan 8.250 nan 0.000 0.466 141 S N 1.666 117.338 115.700 -0.046 0.000 2.554 141 S HA -0.005 4.465 4.470 -0.000 0.000 0.290 141 S C 0.152 174.699 174.600 -0.090 0.000 1.309 141 S CA -0.202 57.959 58.200 -0.065 0.000 1.047 141 S CB 0.443 63.596 63.200 -0.078 0.000 0.828 141 S HN 0.133 nan 8.310 nan 0.000 0.509 142 R N 1.717 122.175 120.500 -0.069 0.000 2.255 142 R HA 0.576 4.916 4.340 -0.000 0.000 0.326 142 R C -0.372 175.886 176.300 -0.070 0.000 0.986 142 R CA -0.307 55.755 56.100 -0.063 0.000 0.847 142 R CB 0.640 30.919 30.300 -0.035 0.000 1.111 142 R HN 0.630 nan 8.270 nan 0.000 0.452 143 I N 1.547 122.068 120.570 -0.083 0.000 3.023 143 I HA 0.495 4.665 4.170 -0.000 0.000 0.312 143 I C 0.034 176.147 176.117 -0.007 0.000 1.056 143 I CA -1.236 60.026 61.300 -0.062 0.000 1.033 143 I CB 2.009 39.935 38.000 -0.123 0.000 1.233 143 I HN 0.386 nan 8.210 nan 0.000 0.462 144 R N 2.642 123.156 120.500 0.023 0.000 2.451 144 R HA 0.694 5.034 4.340 -0.000 0.000 0.307 144 R C -1.983 174.357 176.300 0.067 0.000 0.965 144 R CA -0.379 55.748 56.100 0.044 0.000 0.865 144 R CB 1.644 31.970 30.300 0.044 0.000 1.174 144 R HN 0.488 nan 8.270 nan 0.000 0.455 145 V N 3.775 123.736 119.914 0.078 0.000 2.769 145 V HA 0.406 4.526 4.120 -0.000 0.000 0.312 145 V C -0.417 175.724 176.094 0.078 0.000 1.058 145 V CA -0.873 61.479 62.300 0.087 0.000 0.952 145 V CB 1.966 33.853 31.823 0.107 0.000 1.019 145 V HN 0.690 nan 8.190 nan 0.000 0.445 146 K N 3.551 123.990 120.400 0.065 0.000 2.367 146 K HA 0.507 4.827 4.320 -0.000 0.000 0.263 146 K C -0.740 175.893 176.600 0.055 0.000 1.000 146 K CA -0.529 55.795 56.287 0.061 0.000 0.891 146 K CB 0.734 33.265 32.500 0.051 0.000 1.117 146 K HN 0.642 nan 8.250 nan 0.000 0.443 147 I N 5.379 125.992 120.570 0.071 0.000 2.574 147 I HA -0.064 4.106 4.170 -0.000 0.000 0.291 147 I C 1.255 177.406 176.117 0.056 0.000 1.131 147 I CA 0.030 61.370 61.300 0.068 0.000 1.352 147 I CB 0.556 38.610 38.000 0.091 0.000 1.431 147 I HN 0.710 nan 8.210 nan 0.000 0.543 148 E N 4.747 124.968 120.200 0.035 0.000 2.158 148 E HA 0.059 4.409 4.350 -0.000 0.000 0.191 148 E C 0.945 177.564 176.600 0.032 0.000 0.982 148 E CA 0.338 56.755 56.400 0.027 0.000 0.823 148 E CB 0.386 30.090 29.700 0.007 0.000 0.766 148 E HN 0.812 nan 8.360 nan 0.000 0.468 149 G N -0.420 108.400 108.800 0.034 0.000 2.732 149 G HA2 0.379 4.339 3.960 -0.000 0.000 0.296 149 G HA3 0.379 4.339 3.960 -0.000 0.000 0.296 149 G C -1.317 173.602 174.900 0.032 0.000 1.448 149 G CA -0.580 44.539 45.100 0.032 0.000 0.911 149 G HN 0.052 nan 8.290 nan 0.000 0.528 150 C N 0.409 119.718 119.300 0.015 0.000 2.454 150 C HA 0.839 5.299 4.460 -0.000 0.000 0.336 150 C C -0.196 174.797 174.990 0.004 0.000 1.189 150 C CA -0.373 58.645 59.018 -0.001 0.000 1.877 150 C CB 0.592 28.298 27.740 -0.057 0.000 2.348 150 C HN 0.582 nan 8.230 nan 0.000 0.508 151 I N 2.609 123.192 120.570 0.022 0.000 2.534 151 I HA 0.288 4.458 4.170 -0.000 0.000 0.286 151 I C 0.065 176.201 176.117 0.032 0.000 1.094 151 I CA 0.061 61.383 61.300 0.036 0.000 1.055 151 I CB 1.616 39.662 38.000 0.077 0.000 1.225 151 I HN 0.654 nan 8.210 nan 0.000 0.435 152 S N 5.339 121.039 115.700 0.000 0.000 2.562 152 S HA 0.656 5.126 4.470 -0.000 0.000 0.275 152 S C -0.568 174.041 174.600 0.015 0.000 1.281 152 S CA -0.508 57.685 58.200 -0.012 0.000 1.045 152 S CB 1.832 65.008 63.200 -0.039 0.000 0.962 152 S HN 0.732 nan 8.310 nan 0.000 0.503 153 Q N 2.794 122.602 119.800 0.013 0.000 2.327 153 Q HA 0.448 4.788 4.340 -0.000 0.000 0.265 153 Q C 0.012 176.017 176.000 0.007 0.000 0.993 153 Q CA -0.754 55.070 55.803 0.034 0.000 0.885 153 Q CB 1.533 30.336 28.738 0.108 0.000 1.379 153 Q HN 0.720 nan 8.270 nan 0.000 0.408 154 V N 1.894 121.808 119.914 0.001 0.000 0.686 154 V HA -0.458 3.662 4.120 -0.000 0.000 0.092 154 V C 0.628 176.693 176.094 -0.048 0.000 0.859 154 V CA 2.458 64.749 62.300 -0.014 0.000 3.114 154 V CB -1.860 29.963 31.823 0.000 0.000 0.237 154 V HN 1.065 nan 8.190 nan 0.000 0.175 155 S N 0.617 116.279 115.700 -0.064 0.000 2.499 155 S HA 0.704 5.174 4.470 -0.000 0.000 0.238 155 S C -0.357 174.121 174.600 -0.204 0.000 1.205 155 S CA 0.368 58.489 58.200 -0.132 0.000 1.203 155 S CB 0.708 63.847 63.200 -0.102 0.000 0.954 155 S HN 1.834 nan 8.310 nan 0.000 0.484 156 S N 0.330 115.918 115.700 -0.187 0.000 2.694 156 S HA 0.748 5.218 4.470 -0.000 0.000 0.273 156 S C -1.577 172.970 174.600 -0.089 0.000 1.180 156 S CA -1.081 57.017 58.200 -0.170 0.000 0.864 156 S CB 0.512 63.645 63.200 -0.112 0.000 1.198 156 S HN 0.375 nan 8.310 nan 0.000 0.499 157 I N 1.674 122.178 120.570 -0.109 0.000 2.667 157 I HA 0.380 4.550 4.170 -0.000 0.000 0.288 157 I C -1.196 174.718 176.117 -0.339 0.000 1.267 157 I CA -0.463 60.747 61.300 -0.151 0.000 1.055 157 I CB 1.952 39.955 38.000 0.006 0.000 1.294 157 I HN 0.696 nan 8.210 nan 0.000 0.429 158 H N 4.085 123.194 119.070 0.065 0.000 2.693 158 H HA 0.924 5.480 4.556 -0.000 0.000 0.348 158 H C -0.466 174.893 175.328 0.052 0.000 1.222 158 H CA -1.048 55.042 56.048 0.070 0.000 1.270 158 H CB 2.446 32.253 29.762 0.076 0.000 1.798 158 H HN 0.696 nan 8.280 nan 0.000 0.592 159 A N 0.792 123.737 122.820 0.208 0.000 2.599 159 A HA 0.454 4.774 4.320 -0.000 0.000 0.294 159 A C -1.333 176.328 177.584 0.129 0.000 1.055 159 A CA -0.680 51.434 52.037 0.127 0.000 0.683 159 A CB 0.927 19.970 19.000 0.071 0.000 1.278 159 A HN 0.508 nan 8.150 nan 0.000 0.412 160 I N 1.088 121.705 120.570 0.078 0.000 2.392 160 I HA 0.656 4.826 4.170 -0.000 0.000 0.295 160 I C 0.755 176.870 176.117 -0.004 0.000 0.985 160 I CA -0.446 60.865 61.300 0.019 0.000 1.221 160 I CB 1.978 39.974 38.000 -0.007 0.000 1.366 160 I HN 0.815 nan 8.210 nan 0.000 0.467 161 G N 2.874 111.647 108.800 -0.046 0.000 2.659 161 G HA2 0.614 4.574 3.960 -0.000 0.000 0.296 161 G HA3 0.614 4.574 3.960 -0.000 0.000 0.296 161 G C -1.046 173.813 174.900 -0.069 0.000 1.369 161 G CA -0.495 44.592 45.100 -0.022 0.000 0.937 161 G HN 0.652 nan 8.290 nan 0.000 0.485 162 S N -0.807 114.872 115.700 -0.034 0.000 2.681 162 S HA 0.697 5.167 4.470 -0.000 0.000 0.299 162 S C 0.553 175.152 174.600 -0.002 0.000 1.113 162 S CA -0.671 57.501 58.200 -0.046 0.000 1.013 162 S CB 1.585 64.766 63.200 -0.032 0.000 1.076 162 S HN 1.170 nan 8.310 nan 0.000 0.534 163 I N -2.901 117.666 120.570 -0.005 0.000 4.026 163 I HA 0.450 4.620 4.170 -0.000 0.000 0.324 163 I C 0.840 176.968 176.117 0.019 0.000 1.474 163 I CA -0.442 60.879 61.300 0.034 0.000 1.107 163 I CB 0.143 38.193 38.000 0.085 0.000 1.345 163 I HN 0.622 nan 8.210 nan 0.000 0.531 164 K N 1.617 122.018 120.400 0.002 0.000 2.417 164 K HA 0.193 4.513 4.320 -0.000 0.000 0.196 164 K C 0.366 176.969 176.600 0.004 0.000 1.023 164 K CA 0.130 56.418 56.287 0.000 0.000 1.122 164 K CB 0.520 33.015 32.500 -0.007 0.000 0.850 164 K HN 0.350 nan 8.250 nan 0.000 0.521 165 E N 0.648 120.857 120.200 0.014 0.000 2.504 165 E HA 0.122 4.472 4.350 -0.000 0.000 0.253 165 E C -0.730 175.873 176.600 0.005 0.000 1.151 165 E CA -0.389 56.023 56.400 0.021 0.000 0.972 165 E CB 0.598 30.325 29.700 0.045 0.000 1.247 165 E HN 0.120 nan 8.360 nan 0.000 0.519 166 D N -1.213 119.190 120.400 0.006 0.000 2.312 166 D HA 0.211 4.851 4.640 -0.000 0.000 0.248 166 D C -0.571 175.739 176.300 0.017 0.000 1.086 166 D CA 0.010 53.942 54.000 -0.114 0.000 0.948 166 D CB 0.265 40.931 40.800 -0.223 0.000 1.162 166 D HN 0.407 nan 8.370 nan 0.000 0.446 167 Y N -1.632 118.675 120.300 0.011 0.000 4.604 167 Y HA -0.253 4.297 4.550 -0.000 0.000 0.230 167 Y C -0.291 175.617 175.900 0.013 0.000 1.066 167 Y CA -0.036 58.070 58.100 0.010 0.000 1.990 167 Y CB -1.607 36.857 38.460 0.007 0.000 1.619 167 Y HN 0.241 nan 8.280 nan 0.000 0.649 168 L N -0.615 120.666 121.223 0.096 0.000 2.341 168 L HA 0.882 5.222 4.340 -0.000 0.000 0.267 168 L C 0.744 177.644 176.870 0.050 0.000 1.009 168 L CA -0.102 54.784 54.840 0.077 0.000 0.819 168 L CB 2.113 44.213 42.059 0.069 0.000 1.323 168 L HN 0.256 nan 8.230 nan 0.000 0.425 169 G N 0.591 109.423 108.800 0.052 0.000 2.293 169 G HA2 0.253 4.213 3.960 -0.000 0.000 0.282 169 G HA3 0.253 4.213 3.960 -0.000 0.000 0.282 169 G C -0.892 174.022 174.900 0.022 0.000 1.299 169 G CA -0.250 44.876 45.100 0.043 0.000 1.018 169 G HN 0.877 nan 8.290 nan 0.000 0.478 170 A N -0.755 122.069 122.820 0.008 0.000 2.275 170 A HA 0.791 5.111 4.320 -0.000 0.000 0.276 170 A C 0.697 178.282 177.584 0.002 0.000 1.232 170 A CA 1.216 53.246 52.037 -0.011 0.000 0.814 170 A CB -0.333 18.659 19.000 -0.013 0.000 1.145 170 A HN 1.804 nan 8.150 nan 0.000 0.508 171 I N 0.000 120.568 120.570 -0.004 0.000 2.984 171 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 171 I CA 0.000 61.302 61.300 0.003 0.000 1.566 171 I CB 0.000 38.002 38.000 0.003 0.000 1.214 171 I HN 0.000 nan 8.210 nan 0.000 0.494