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 3hox_1_G DATA FIRST_RESID 1 DATA SEQUENCE MFFIKDLSLN ITLHPSFFGP RMKQYLKTKL LEEVEGSCTG KFGYILCVLD DATA SEQUENCE YDNIDIQRGR ILPTDGSAEF NVKYRAVVFK PFKGEVVDGT VVSCSQHGFE DATA SEQUENCE VQVGPMKVFV TKHLMPQDLT FNAGSNPPSY QSSEDVITIK SRIRVKIEGC DATA SEQUENCE ISQVSSIHAI GSIKEDYLGA I VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 175.863 176.300 -0.729 0.000 1.140 1 M CA 0.000 55.093 55.300 -0.346 0.000 0.988 1 M CB 0.000 32.643 32.600 0.072 0.000 1.302 2 F N 2.797 122.608 119.950 -0.233 0.000 2.293 2 F HA -0.067 4.460 4.527 -0.000 0.000 0.433 2 F C -0.012 175.590 175.800 -0.330 0.000 0.900 2 F CA 1.381 59.338 58.000 -0.072 0.000 1.106 2 F CB -0.332 38.641 39.000 -0.045 0.000 0.859 2 F HN 0.136 nan 8.300 nan 0.000 0.525 3 F N 3.376 123.511 119.950 0.307 0.000 2.613 3 F HA 0.691 5.218 4.527 -0.000 0.000 0.342 3 F C -0.009 175.881 175.800 0.151 0.000 1.066 3 F CA -1.202 56.915 58.000 0.195 0.000 1.002 3 F CB 1.020 40.113 39.000 0.156 0.000 1.319 3 F HN -0.001 nan 8.300 nan 0.000 0.495 4 I N 1.737 122.492 120.570 0.308 0.000 2.448 4 I HA 0.317 4.487 4.170 -0.000 0.000 0.281 4 I C -0.823 175.359 176.117 0.109 0.000 1.027 4 I CA -0.529 60.862 61.300 0.153 0.000 1.111 4 I CB 1.593 39.651 38.000 0.096 0.000 1.236 4 I HN 0.410 nan 8.210 nan 0.000 0.452 5 K N 4.401 124.825 120.400 0.040 0.000 2.203 5 K HA 0.393 4.713 4.320 -0.000 0.000 0.251 5 K C -0.890 175.632 176.600 -0.130 0.000 0.944 5 K CA -0.532 55.740 56.287 -0.025 0.000 0.829 5 K CB 1.348 33.833 32.500 -0.025 0.000 1.125 5 K HN 0.276 nan 8.250 nan 0.000 0.430 6 D N 4.320 124.658 120.400 -0.105 0.000 2.365 6 D HA 0.191 4.831 4.640 -0.000 0.000 0.237 6 D C -0.163 176.042 176.300 -0.159 0.000 1.190 6 D CA 0.102 54.029 54.000 -0.121 0.000 0.867 6 D CB 0.406 41.178 40.800 -0.048 0.000 1.050 6 D HN 0.375 nan 8.370 nan 0.000 0.491 7 L N 0.702 121.771 121.223 -0.257 0.000 2.421 7 L HA 0.596 4.936 4.340 -0.000 0.000 0.267 7 L C 0.514 177.520 176.870 0.228 0.000 1.036 7 L CA -0.792 53.959 54.840 -0.148 0.000 0.829 7 L CB 1.556 43.422 42.059 -0.321 0.000 1.437 7 L HN 0.235 nan 8.230 nan 0.000 0.488 8 S N 0.221 116.088 115.700 0.280 0.000 2.547 8 S HA 0.715 5.185 4.470 -0.000 0.000 0.270 8 S C -1.908 172.675 174.600 -0.028 0.000 1.150 8 S CA -0.521 57.756 58.200 0.128 0.000 0.850 8 S CB 1.880 65.114 63.200 0.057 0.000 1.118 8 S HN 0.426 nan 8.310 nan 0.000 0.461 9 L N 2.883 124.002 121.223 -0.173 0.000 2.424 9 L HA 0.709 5.049 4.340 -0.000 0.000 0.258 9 L C -1.585 175.221 176.870 -0.105 0.000 0.995 9 L CA -0.366 54.370 54.840 -0.174 0.000 0.821 9 L CB 2.271 44.127 42.059 -0.338 0.000 1.383 9 L HN 0.805 nan 8.230 nan 0.000 0.410 10 N N 4.024 122.689 118.700 -0.058 0.000 2.417 10 N HA 0.571 5.311 4.740 -0.000 0.000 0.274 10 N C -1.264 174.239 175.510 -0.012 0.000 0.987 10 N CA -0.136 52.902 53.050 -0.021 0.000 0.912 10 N CB 1.693 40.176 38.487 -0.008 0.000 1.177 10 N HN 0.524 nan 8.380 nan 0.000 0.490 11 I N 1.041 121.626 120.570 0.025 0.000 2.433 11 I HA 0.242 4.412 4.170 -0.000 0.000 0.292 11 I C 0.207 176.370 176.117 0.077 0.000 1.001 11 I CA -0.566 60.762 61.300 0.046 0.000 1.119 11 I CB 2.029 40.060 38.000 0.052 0.000 1.289 11 I HN 0.120 nan 8.210 nan 0.000 0.438 12 T N 7.105 121.693 114.554 0.056 0.000 2.781 12 T HA 0.404 4.754 4.350 -0.000 0.000 0.305 12 T C -0.248 174.520 174.700 0.113 0.000 1.001 12 T CA -0.271 61.863 62.100 0.056 0.000 0.950 12 T CB 0.389 69.283 68.868 0.044 0.000 0.955 12 T HN 0.298 nan 8.240 nan 0.000 0.471 13 L N 4.070 125.385 121.223 0.154 0.000 2.292 13 L HA 0.441 4.781 4.340 -0.000 0.000 0.284 13 L C 0.545 177.649 176.870 0.390 0.000 1.065 13 L CA -0.825 54.154 54.840 0.232 0.000 0.806 13 L CB 0.922 43.125 42.059 0.240 0.000 1.175 13 L HN 0.722 nan 8.230 nan 0.000 0.431 14 H N 5.854 125.160 119.070 0.394 0.000 2.745 14 H HA 0.141 4.697 4.556 -0.000 0.000 0.373 14 H C -2.024 173.658 175.328 0.591 0.000 1.226 14 H CA -0.666 55.636 56.048 0.424 0.000 1.435 14 H CB 1.107 31.136 29.762 0.444 0.000 1.461 14 H HN 0.352 nan 8.280 nan 0.000 0.616 15 P HA -0.138 nan 4.420 nan 0.000 0.220 15 P C 1.476 178.861 177.300 0.142 0.000 1.152 15 P CA 1.937 64.856 63.100 -0.303 0.000 0.812 15 P CB 0.021 31.255 31.700 -0.776 0.000 0.792 16 S N -0.223 115.555 115.700 0.130 0.000 2.389 16 S HA -0.253 4.217 4.470 -0.000 0.000 0.231 16 S C 1.473 175.942 174.600 -0.218 0.000 1.052 16 S CA 1.651 59.791 58.200 -0.100 0.000 1.053 16 S CB -2.121 60.874 63.200 -0.342 0.000 0.886 16 S HN 0.103 nan 8.310 nan 0.000 0.456 17 F N 0.505 120.562 119.950 0.179 0.000 2.816 17 F HA 0.366 4.893 4.527 -0.000 0.000 0.302 17 F C 0.596 176.448 175.800 0.087 0.000 1.178 17 F CA -0.530 57.474 58.000 0.006 0.000 1.421 17 F CB -0.756 38.092 39.000 -0.253 0.000 1.114 17 F HN 0.077 nan 8.300 nan 0.000 0.573 18 F N 1.137 121.144 119.950 0.094 0.000 2.818 18 F HA 0.217 4.744 4.527 -0.000 0.000 0.303 18 F C 1.562 177.395 175.800 0.056 0.000 1.250 18 F CA -0.844 57.211 58.000 0.092 0.000 1.409 18 F CB -1.222 37.810 39.000 0.054 0.000 1.183 18 F HN -0.042 nan 8.300 nan 0.000 0.534 19 G N 1.187 110.082 108.800 0.158 0.000 2.624 19 G HA2 0.164 4.124 3.960 -0.000 0.000 0.217 19 G HA3 0.164 4.124 3.960 -0.000 0.000 0.217 19 G C -1.035 173.909 174.900 0.074 0.000 1.506 19 G CA -0.148 45.011 45.100 0.099 0.000 1.072 19 G HN 0.195 nan 8.290 nan 0.000 0.568 20 P HA 0.217 nan 4.420 nan 0.000 0.229 20 P C 0.670 177.995 177.300 0.041 0.000 1.160 20 P CA 0.149 63.276 63.100 0.044 0.000 0.855 20 P CB 0.845 32.569 31.700 0.040 0.000 0.898 21 R N 0.648 121.183 120.500 0.058 0.000 3.050 21 R HA 0.362 4.702 4.340 -0.000 0.000 0.275 21 R C 0.838 177.196 176.300 0.096 0.000 1.373 21 R CA -0.325 55.817 56.100 0.070 0.000 1.612 21 R CB -0.639 29.712 30.300 0.085 0.000 1.218 21 R HN 0.246 nan 8.270 nan 0.000 0.621 22 M N 0.502 120.130 119.600 0.047 0.000 2.553 22 M HA -0.018 4.462 4.480 -0.000 0.000 0.255 22 M C 1.762 178.049 176.300 -0.021 0.000 1.181 22 M CA 1.254 56.569 55.300 0.025 0.000 1.210 22 M CB 0.045 32.604 32.600 -0.069 0.000 1.280 22 M HN 0.217 nan 8.290 nan 0.000 0.495 23 K N 0.393 120.738 120.400 -0.092 0.000 2.077 23 K HA -0.327 3.993 4.320 -0.000 0.000 0.213 23 K C 1.962 178.525 176.600 -0.061 0.000 1.051 23 K CA 2.567 58.774 56.287 -0.133 0.000 0.929 23 K CB -0.265 32.175 32.500 -0.100 0.000 0.715 23 K HN 0.410 nan 8.250 nan 0.000 0.451 24 Q N -0.571 119.239 119.800 0.018 0.000 2.061 24 Q HA -0.235 4.105 4.340 -0.000 0.000 0.204 24 Q C 1.951 177.975 176.000 0.041 0.000 0.984 24 Q CA 2.038 57.878 55.803 0.062 0.000 0.846 24 Q CB -0.477 28.317 28.738 0.093 0.000 0.902 24 Q HN 0.521 nan 8.270 nan 0.000 0.421 25 Y N 0.223 120.507 120.300 -0.027 0.000 2.165 25 Y HA -0.270 4.280 4.550 -0.000 0.000 0.286 25 Y C 1.695 177.525 175.900 -0.116 0.000 1.155 25 Y CA 1.782 59.852 58.100 -0.049 0.000 1.164 25 Y CB -0.164 38.277 38.460 -0.031 0.000 0.978 25 Y HN 0.152 nan 8.280 nan 0.000 0.513 26 L N 0.103 121.296 121.223 -0.050 0.000 1.932 26 L HA -0.333 4.007 4.340 -0.000 0.000 0.217 26 L C 2.443 179.168 176.870 -0.242 0.000 1.077 26 L CA 2.197 56.939 54.840 -0.163 0.000 0.765 26 L CB -0.804 41.111 42.059 -0.238 0.000 0.888 26 L HN 0.169 nan 8.230 nan 0.000 0.433 27 K N -0.791 119.463 120.400 -0.244 0.000 2.207 27 K HA -0.238 4.082 4.320 -0.000 0.000 0.208 27 K C 1.889 178.309 176.600 -0.299 0.000 1.046 27 K CA 2.146 58.232 56.287 -0.335 0.000 0.929 27 K CB -0.341 31.883 32.500 -0.460 0.000 0.720 27 K HN 0.453 nan 8.250 nan 0.000 0.463 28 T N 0.766 115.175 114.554 -0.242 0.000 2.668 28 T HA -0.140 4.210 4.350 -0.000 0.000 0.262 28 T C 1.794 176.327 174.700 -0.279 0.000 1.045 28 T CA 1.398 63.361 62.100 -0.228 0.000 1.152 28 T CB -0.143 68.536 68.868 -0.316 0.000 0.864 28 T HN 0.119 nan 8.240 nan 0.000 0.419 29 K N 0.945 121.112 120.400 -0.388 0.000 2.063 29 K HA -0.051 4.269 4.320 -0.000 0.000 0.208 29 K C 2.030 178.504 176.600 -0.210 0.000 1.048 29 K CA 0.805 56.907 56.287 -0.307 0.000 0.928 29 K CB -0.860 31.467 32.500 -0.289 0.000 0.713 29 K HN 0.158 nan 8.250 nan 0.000 0.442 30 L N 0.822 121.908 121.223 -0.228 0.000 1.963 30 L HA -0.226 4.114 4.340 -0.000 0.000 0.220 30 L C 1.856 178.624 176.870 -0.170 0.000 1.076 30 L CA 1.930 56.627 54.840 -0.238 0.000 0.772 30 L CB -0.677 41.204 42.059 -0.297 0.000 0.892 30 L HN 0.268 nan 8.230 nan 0.000 0.435 31 L N -1.007 120.133 121.223 -0.139 0.000 2.127 31 L HA -0.215 4.125 4.340 -0.000 0.000 0.211 31 L C 2.473 179.315 176.870 -0.046 0.000 1.089 31 L CA 1.466 56.272 54.840 -0.057 0.000 0.757 31 L CB -0.947 41.093 42.059 -0.032 0.000 0.899 31 L HN 0.433 nan 8.230 nan 0.000 0.434 32 E N 0.376 120.526 120.200 -0.084 0.000 2.047 32 E HA -0.223 4.127 4.350 -0.000 0.000 0.191 32 E C 2.111 178.682 176.600 -0.048 0.000 0.987 32 E CA 1.342 57.702 56.400 -0.067 0.000 0.799 32 E CB 0.004 29.644 29.700 -0.101 0.000 0.752 32 E HN 0.537 nan 8.360 nan 0.000 0.449 33 E N 0.032 120.194 120.200 -0.064 0.000 2.086 33 E HA -0.086 4.264 4.350 -0.000 0.000 0.190 33 E C 2.069 178.657 176.600 -0.021 0.000 0.975 33 E CA 0.450 56.823 56.400 -0.045 0.000 0.813 33 E CB 0.392 30.056 29.700 -0.059 0.000 0.768 33 E HN -0.007 nan 8.360 nan 0.000 0.457 34 V N 1.048 120.951 119.914 -0.019 0.000 2.261 34 V HA -0.137 3.983 4.120 -0.000 0.000 0.235 34 V C 0.746 176.885 176.094 0.074 0.000 1.044 34 V CA 0.836 63.167 62.300 0.051 0.000 1.007 34 V CB -0.319 31.577 31.823 0.121 0.000 0.647 34 V HN 0.219 nan 8.190 nan 0.000 0.462 35 E N -0.028 120.221 120.200 0.081 0.000 2.900 35 E HA 0.088 4.438 4.350 -0.000 0.000 0.259 35 E C 1.146 177.784 176.600 0.063 0.000 0.918 35 E CA 0.852 57.300 56.400 0.080 0.000 0.960 35 E CB -0.064 29.677 29.700 0.069 0.000 0.908 35 E HN 0.703 nan 8.360 nan 0.000 0.511 36 G N 2.715 111.562 108.800 0.080 0.000 2.179 36 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.260 36 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.260 36 G C 0.362 175.273 174.900 0.018 0.000 0.977 36 G CA 0.453 45.592 45.100 0.065 0.000 0.641 36 G HN 0.705 nan 8.290 nan 0.000 0.533 37 S N -1.469 114.244 115.700 0.023 0.000 2.640 37 S HA 0.678 5.148 4.470 -0.000 0.000 0.262 37 S C 0.356 174.906 174.600 -0.082 0.000 1.232 37 S CA -0.009 58.184 58.200 -0.011 0.000 0.988 37 S CB 2.040 65.260 63.200 0.034 0.000 1.034 37 S HN 1.711 nan 8.310 nan 0.000 0.569 38 C N 0.954 120.197 119.300 -0.095 0.000 3.146 38 C HA 0.711 5.171 4.460 -0.000 0.000 0.405 38 C C -0.662 174.279 174.990 -0.082 0.000 1.012 38 C CA 0.328 59.237 59.018 -0.182 0.000 1.217 38 C CB 0.516 27.983 27.740 -0.455 0.000 1.599 38 C HN 1.366 nan 8.230 nan 0.000 0.567 39 T N 1.212 115.744 114.554 -0.037 0.000 2.864 39 T HA 0.630 4.980 4.350 -0.000 0.000 0.299 39 T C 0.806 175.452 174.700 -0.090 0.000 1.166 39 T CA 0.170 62.247 62.100 -0.039 0.000 1.007 39 T CB 1.479 70.365 68.868 0.030 0.000 1.219 39 T HN 1.259 nan 8.240 nan 0.000 0.506 40 G N -0.228 108.492 108.800 -0.134 0.000 2.623 40 G HA2 0.009 3.969 3.960 -0.000 0.000 0.214 40 G HA3 0.009 3.969 3.960 -0.000 0.000 0.214 40 G C 1.179 175.928 174.900 -0.253 0.000 1.138 40 G CA 0.410 45.413 45.100 -0.161 0.000 0.794 40 G HN 0.810 nan 8.290 nan 0.000 0.535 41 K N -0.204 119.979 120.400 -0.362 0.000 1.984 41 K HA 0.032 4.352 4.320 -0.000 0.000 0.209 41 K C 1.383 177.549 176.600 -0.724 0.000 1.046 41 K CA 1.255 57.136 56.287 -0.676 0.000 0.934 41 K CB -0.178 31.655 32.500 -1.110 0.000 0.717 41 K HN 0.357 nan 8.250 nan 0.000 0.438 42 F N -0.001 119.911 119.950 -0.063 0.000 2.682 42 F HA 0.337 4.864 4.527 -0.000 0.000 0.308 42 F C 1.068 176.855 175.800 -0.022 0.000 1.093 42 F CA -0.099 57.870 58.000 -0.053 0.000 1.244 42 F CB 0.646 39.635 39.000 -0.018 0.000 1.052 42 F HN 0.312 nan 8.300 nan 0.000 0.573 43 G N 0.317 109.162 108.800 0.076 0.000 2.569 43 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.259 43 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.259 43 G C -0.763 174.271 174.900 0.223 0.000 1.263 43 G CA -0.728 44.440 45.100 0.114 0.000 0.928 43 G HN 0.097 nan 8.290 nan 0.000 0.572 44 Y N 0.567 120.908 120.300 0.068 0.000 2.569 44 Y HA 0.368 4.918 4.550 -0.000 0.000 0.332 44 Y C 1.380 177.372 175.900 0.154 0.000 1.120 44 Y CA -0.154 58.023 58.100 0.129 0.000 1.416 44 Y CB 0.422 38.995 38.460 0.189 0.000 1.210 44 Y HN 0.332 nan 8.280 nan 0.000 0.528 45 I N 6.373 127.081 120.570 0.230 0.000 2.297 45 I HA 0.061 4.230 4.170 -0.000 0.000 0.291 45 I C 0.620 176.847 176.117 0.183 0.000 1.033 45 I CA 0.033 61.438 61.300 0.175 0.000 1.253 45 I CB 0.896 38.970 38.000 0.123 0.000 1.396 45 I HN 0.771 nan 8.210 nan 0.000 0.476 46 L N 5.172 126.513 121.223 0.196 0.000 2.265 46 L HA 0.180 4.520 4.340 -0.000 0.000 0.195 46 L C 0.769 177.718 176.870 0.132 0.000 1.083 46 L CA 0.950 55.901 54.840 0.185 0.000 0.798 46 L CB 0.238 42.430 42.059 0.222 0.000 0.989 46 L HN 0.571 nan 8.230 nan 0.000 0.472 47 C N 0.508 119.875 119.300 0.112 0.000 2.535 47 C HA 0.580 5.040 4.460 -0.000 0.000 0.319 47 C C -0.208 174.819 174.990 0.061 0.000 1.171 47 C CA -0.937 58.133 59.018 0.086 0.000 1.394 47 C CB 1.053 28.840 27.740 0.078 0.000 1.990 47 C HN 0.048 nan 8.230 nan 0.000 0.466 48 V N 7.355 127.312 119.914 0.071 0.000 2.488 48 V HA 0.353 4.473 4.120 -0.000 0.000 0.277 48 V C 0.362 176.489 176.094 0.056 0.000 1.046 48 V CA -0.089 62.247 62.300 0.060 0.000 0.986 48 V CB 0.700 32.597 31.823 0.123 0.000 0.989 48 V HN 0.745 nan 8.190 nan 0.000 0.475 49 L N 2.543 123.779 121.223 0.023 0.000 2.358 49 L HA 0.630 4.970 4.340 -0.000 0.000 0.268 49 L C 0.779 177.682 176.870 0.054 0.000 1.032 49 L CA -0.746 54.117 54.840 0.039 0.000 0.805 49 L CB 0.441 42.510 42.059 0.015 0.000 1.253 49 L HN 0.652 nan 8.230 nan 0.000 0.452 50 D N -0.439 120.004 120.400 0.071 0.000 2.772 50 D HA -0.303 4.337 4.640 -0.000 0.000 0.233 50 D C 0.816 177.194 176.300 0.130 0.000 1.143 50 D CA 0.939 54.987 54.000 0.080 0.000 0.700 50 D CB -0.931 39.897 40.800 0.046 0.000 1.076 50 D HN 0.702 nan 8.370 nan 0.000 0.430 51 Y N 0.540 120.848 120.300 0.014 0.000 2.100 51 Y HA -0.395 4.155 4.550 -0.000 0.000 0.267 51 Y C 1.944 177.845 175.900 0.002 0.000 1.250 51 Y CA 2.490 60.596 58.100 0.010 0.000 1.105 51 Y CB -0.076 38.386 38.460 0.003 0.000 0.924 51 Y HN 0.149 nan 8.280 nan 0.000 0.508 52 D N -0.163 120.450 120.400 0.355 0.000 2.265 52 D HA -0.171 4.469 4.640 -0.000 0.000 0.208 52 D C 0.710 177.079 176.300 0.115 0.000 0.977 52 D CA 1.438 55.573 54.000 0.225 0.000 0.871 52 D CB -0.379 40.489 40.800 0.113 0.000 0.925 52 D HN 0.618 nan 8.370 nan 0.000 0.485 53 N N -0.002 118.744 118.700 0.077 0.000 2.234 53 N HA 0.133 4.873 4.740 -0.000 0.000 0.227 53 N C 0.002 175.518 175.510 0.010 0.000 1.151 53 N CA -0.195 52.877 53.050 0.036 0.000 0.865 53 N CB 1.341 39.847 38.487 0.032 0.000 1.066 53 N HN 0.090 nan 8.380 nan 0.000 0.515 54 I N 1.522 122.082 120.570 -0.017 0.000 2.742 54 I HA -0.098 4.072 4.170 -0.000 0.000 0.287 54 I C 0.652 176.741 176.117 -0.047 0.000 1.186 54 I CA 0.518 61.790 61.300 -0.046 0.000 1.417 54 I CB 0.122 38.038 38.000 -0.141 0.000 1.377 54 I HN 0.004 nan 8.210 nan 0.000 0.556 55 D N 7.137 127.523 120.400 -0.022 0.000 2.339 55 D HA 0.090 4.730 4.640 -0.000 0.000 0.256 55 D C 0.540 176.812 176.300 -0.047 0.000 1.214 55 D CA 0.215 54.202 54.000 -0.023 0.000 0.877 55 D CB 1.241 42.042 40.800 0.003 0.000 1.111 55 D HN 0.526 nan 8.370 nan 0.000 0.478 56 I N 2.474 123.005 120.570 -0.067 0.000 2.927 56 I HA -0.026 4.144 4.170 -0.000 0.000 0.268 56 I C 0.341 176.450 176.117 -0.013 0.000 1.153 56 I CA 0.274 61.513 61.300 -0.102 0.000 1.459 56 I CB 0.072 37.942 38.000 -0.216 0.000 1.149 56 I HN 0.547 nan 8.210 nan 0.000 0.443 57 Q N 1.103 120.909 119.800 0.010 0.000 2.696 57 Q HA -0.181 4.159 4.340 -0.000 0.000 0.031 57 Q C -0.413 175.674 176.000 0.144 0.000 1.551 57 Q CA 0.529 56.370 55.803 0.064 0.000 0.218 57 Q CB -0.422 28.358 28.738 0.070 0.000 3.220 57 Q HN 0.408 nan 8.270 nan 0.000 0.312 58 R N 0.785 121.366 120.500 0.134 0.000 2.351 58 R HA 0.240 4.580 4.340 -0.000 0.000 0.318 58 R C 0.485 176.899 176.300 0.191 0.000 1.055 58 R CA 0.568 56.773 56.100 0.175 0.000 0.968 58 R CB 0.400 30.758 30.300 0.097 0.000 0.974 58 R HN 0.513 nan 8.270 nan 0.000 0.439 59 G N 2.750 111.732 108.800 0.303 0.000 2.467 59 G HA2 0.215 4.175 3.960 -0.000 0.000 0.257 59 G HA3 0.215 4.175 3.960 -0.000 0.000 0.257 59 G C -0.284 174.459 174.900 -0.263 0.000 1.227 59 G CA -0.689 44.223 45.100 -0.314 0.000 0.835 59 G HN 0.625 nan 8.290 nan 0.000 0.556 60 R N 1.005 121.361 120.500 -0.240 0.000 2.540 60 R HA 0.584 4.924 4.340 -0.000 0.000 0.287 60 R C -0.481 175.735 176.300 -0.139 0.000 0.980 60 R CA -0.931 55.094 56.100 -0.126 0.000 0.966 60 R CB 1.412 31.669 30.300 -0.071 0.000 1.106 60 R HN 0.321 nan 8.270 nan 0.000 0.480 61 I N 3.891 124.424 120.570 -0.062 0.000 2.379 61 I HA 0.036 4.206 4.170 -0.000 0.000 0.290 61 I C 0.686 176.778 176.117 -0.041 0.000 1.063 61 I CA -0.625 60.655 61.300 -0.034 0.000 1.351 61 I CB 0.922 38.918 38.000 -0.008 0.000 1.410 61 I HN 0.491 nan 8.210 nan 0.000 0.505 62 L N 10.099 131.297 121.223 -0.041 0.000 2.489 62 L HA 0.059 4.399 4.340 -0.000 0.000 0.285 62 L C -1.498 175.352 176.870 -0.033 0.000 1.259 62 L CA 0.062 54.882 54.840 -0.034 0.000 0.828 62 L CB 0.349 42.394 42.059 -0.023 0.000 1.094 62 L HN 0.489 nan 8.230 nan 0.000 0.524 63 P HA 0.084 nan 4.420 nan 0.000 0.300 63 P C 0.793 178.077 177.300 -0.027 0.000 1.397 63 P CA 0.048 63.130 63.100 -0.029 0.000 1.127 63 P CB 0.949 32.635 31.700 -0.024 0.000 1.572 64 T N -0.228 114.312 114.554 -0.023 0.000 2.925 64 T HA 0.043 4.393 4.350 -0.000 0.000 0.245 64 T C 0.706 175.391 174.700 -0.026 0.000 1.025 64 T CA 0.853 62.941 62.100 -0.020 0.000 1.149 64 T CB -0.251 68.610 68.868 -0.011 0.000 0.866 64 T HN 0.204 nan 8.240 nan 0.000 0.437 65 D N -0.988 119.396 120.400 -0.027 0.000 2.549 65 D HA 0.375 5.015 4.640 -0.000 0.000 0.270 65 D C 1.007 177.266 176.300 -0.069 0.000 1.181 65 D CA -0.252 53.725 54.000 -0.038 0.000 1.070 65 D CB 1.031 41.824 40.800 -0.012 0.000 1.154 65 D HN 0.249 nan 8.370 nan 0.000 0.602 66 G N -0.808 107.921 108.800 -0.119 0.000 3.088 66 G HA2 0.053 4.013 3.960 -0.000 0.000 0.217 66 G HA3 0.053 4.013 3.960 -0.000 0.000 0.217 66 G C 0.386 175.190 174.900 -0.161 0.000 1.159 66 G CA -0.245 44.747 45.100 -0.180 0.000 0.760 66 G HN 0.396 nan 8.290 nan 0.000 0.550 67 S N 0.232 115.892 115.700 -0.067 0.000 2.550 67 S HA 0.426 4.896 4.470 -0.000 0.000 0.285 67 S C 0.448 175.121 174.600 0.121 0.000 1.326 67 S CA 0.336 58.587 58.200 0.084 0.000 1.037 67 S CB 1.152 64.409 63.200 0.095 0.000 0.838 67 S HN 0.632 nan 8.310 nan 0.000 0.519 68 A N 1.355 124.302 122.820 0.212 0.000 2.355 68 A HA 0.646 4.966 4.320 -0.000 0.000 0.324 68 A C -0.379 176.991 177.584 -0.357 0.000 1.117 68 A CA -0.700 51.289 52.037 -0.080 0.000 0.785 68 A CB 1.008 19.944 19.000 -0.107 0.000 1.254 68 A HN 0.791 nan 8.150 nan 0.000 0.453 69 E N 1.451 121.387 120.200 -0.440 0.000 2.145 69 E HA 0.588 4.938 4.350 -0.000 0.000 0.270 69 E C -1.757 174.553 176.600 -0.483 0.000 0.906 69 E CA -0.303 55.892 56.400 -0.342 0.000 0.761 69 E CB 0.774 30.387 29.700 -0.145 0.000 1.116 69 E HN 0.484 nan 8.360 nan 0.000 0.408 70 F N 2.804 122.735 119.950 -0.031 0.000 2.480 70 F HA 0.306 4.833 4.527 -0.000 0.000 0.329 70 F C 0.385 176.153 175.800 -0.052 0.000 1.091 70 F CA -1.114 56.859 58.000 -0.045 0.000 0.972 70 F CB 1.356 40.316 39.000 -0.067 0.000 1.150 70 F HN 0.393 nan 8.300 nan 0.000 0.467 71 N N 1.963 120.750 118.700 0.145 0.000 2.527 71 N HA 0.327 5.067 4.740 -0.000 0.000 0.236 71 N C -1.571 173.959 175.510 0.033 0.000 0.999 71 N CA -0.240 52.844 53.050 0.056 0.000 0.935 71 N CB 0.895 39.403 38.487 0.035 0.000 1.132 71 N HN 0.354 nan 8.380 nan 0.000 0.511 72 V N 4.512 124.411 119.914 -0.025 0.000 2.389 72 V HA 0.173 4.293 4.120 -0.000 0.000 0.264 72 V C 0.455 176.498 176.094 -0.085 0.000 1.049 72 V CA -0.428 61.820 62.300 -0.087 0.000 0.932 72 V CB 0.264 31.978 31.823 -0.182 0.000 1.011 72 V HN 0.542 nan 8.190 nan 0.000 0.475 73 K N 6.509 126.904 120.400 -0.009 0.000 2.285 73 K HA 0.444 4.764 4.320 -0.000 0.000 0.286 73 K C -0.528 176.162 176.600 0.150 0.000 1.072 73 K CA -0.158 56.171 56.287 0.071 0.000 0.913 73 K CB 0.862 33.392 32.500 0.050 0.000 1.067 73 K HN 0.805 nan 8.250 nan 0.000 0.479 74 Y N 0.217 120.476 120.300 -0.068 0.000 2.857 74 Y HA 0.676 5.226 4.550 -0.000 0.000 0.318 74 Y C -0.760 175.104 175.900 -0.061 0.000 1.313 74 Y CA -1.709 56.348 58.100 -0.072 0.000 1.117 74 Y CB 1.621 40.026 38.460 -0.093 0.000 1.344 74 Y HN 0.384 nan 8.280 nan 0.000 0.525 75 R N 1.510 121.874 120.500 -0.227 0.000 2.707 75 R HA 0.837 5.177 4.340 -0.000 0.000 0.272 75 R C -2.100 173.990 176.300 -0.351 0.000 1.011 75 R CA -0.430 55.478 56.100 -0.320 0.000 0.893 75 R CB 2.378 32.608 30.300 -0.117 0.000 1.233 75 R HN 1.188 nan 8.270 nan 0.000 0.464 76 A N 1.953 124.592 122.820 -0.303 0.000 2.564 76 A HA 0.498 4.818 4.320 -0.000 0.000 0.291 76 A C -1.730 175.824 177.584 -0.049 0.000 1.102 76 A CA -0.592 51.340 52.037 -0.175 0.000 0.660 76 A CB 1.605 20.459 19.000 -0.244 0.000 1.283 76 A HN 0.351 nan 8.150 nan 0.000 0.430 77 V N 1.296 121.230 119.914 0.034 0.000 2.407 77 V HA 0.557 4.677 4.120 -0.000 0.000 0.278 77 V C 0.100 176.308 176.094 0.191 0.000 1.037 77 V CA 0.109 62.488 62.300 0.132 0.000 0.900 77 V CB 0.928 32.838 31.823 0.146 0.000 0.983 77 V HN 1.316 nan 8.190 nan 0.000 0.459 78 V N 2.856 122.929 119.914 0.266 0.000 3.126 78 V HA 0.757 4.877 4.120 -0.000 0.000 0.314 78 V C -1.147 175.195 176.094 0.414 0.000 1.138 78 V CA -0.967 61.520 62.300 0.311 0.000 1.034 78 V CB 2.269 34.249 31.823 0.261 0.000 1.075 78 V HN 0.620 nan 8.190 nan 0.000 0.442 79 F N 1.717 121.744 119.950 0.130 0.000 2.828 79 F HA 0.616 5.143 4.527 -0.000 0.000 0.355 79 F C -0.542 175.284 175.800 0.043 0.000 1.200 79 F CA -0.945 56.999 58.000 -0.093 0.000 1.062 79 F CB 1.348 40.033 39.000 -0.525 0.000 1.351 79 F HN 0.749 nan 8.300 nan 0.000 0.504 80 K N 8.888 129.207 120.400 -0.135 0.000 2.389 80 K HA 0.480 4.800 4.320 -0.000 0.000 0.261 80 K C -2.796 173.581 176.600 -0.372 0.000 1.014 80 K CA -2.155 53.967 56.287 -0.275 0.000 0.920 80 K CB 1.330 33.755 32.500 -0.125 0.000 1.149 80 K HN 0.286 nan 8.250 nan 0.000 0.444 81 P HA 0.142 nan 4.420 nan 0.000 0.273 81 P C -0.884 176.295 177.300 -0.201 0.000 1.250 81 P CA -0.115 62.785 63.100 -0.333 0.000 0.793 81 P CB 0.591 32.061 31.700 -0.384 0.000 1.011 82 F N -1.587 118.300 119.950 -0.104 0.000 2.692 82 F HA 0.453 4.980 4.527 -0.000 0.000 0.320 82 F C 0.713 176.488 175.800 -0.042 0.000 1.123 82 F CA -1.048 56.920 58.000 -0.053 0.000 0.961 82 F CB 1.298 40.293 39.000 -0.009 0.000 1.383 82 F HN 0.152 nan 8.300 nan 0.000 0.483 83 K N 0.262 120.778 120.400 0.192 0.000 2.249 83 K HA 0.493 4.813 4.320 -0.000 0.000 0.280 83 K C 0.661 177.318 176.600 0.095 0.000 1.033 83 K CA 0.621 56.964 56.287 0.093 0.000 0.946 83 K CB 0.692 33.227 32.500 0.059 0.000 1.005 83 K HN 0.919 nan 8.250 nan 0.000 0.469 84 G N 2.405 111.239 108.800 0.056 0.000 2.147 84 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.244 84 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.244 84 G C -0.272 174.652 174.900 0.039 0.000 1.005 84 G CA 0.313 45.436 45.100 0.040 0.000 0.713 84 G HN 0.677 nan 8.290 nan 0.000 0.515 85 E N 0.137 120.372 120.200 0.058 0.000 2.156 85 E HA 0.487 4.837 4.350 -0.000 0.000 0.279 85 E C 0.091 176.720 176.600 0.048 0.000 0.965 85 E CA -0.683 55.748 56.400 0.053 0.000 0.789 85 E CB 1.394 31.153 29.700 0.098 0.000 1.098 85 E HN 0.095 nan 8.360 nan 0.000 0.397 86 V N 5.296 125.232 119.914 0.036 0.000 2.461 86 V HA 0.290 4.410 4.120 -0.000 0.000 0.275 86 V C 0.160 176.285 176.094 0.051 0.000 1.047 86 V CA -0.375 61.948 62.300 0.038 0.000 0.955 86 V CB 0.823 32.661 31.823 0.026 0.000 0.988 86 V HN 0.495 nan 8.190 nan 0.000 0.471 87 V N 1.748 121.699 119.914 0.061 0.000 3.012 87 V HA 0.889 5.009 4.120 -0.000 0.000 0.307 87 V C -1.661 174.473 176.094 0.066 0.000 1.166 87 V CA -0.962 61.384 62.300 0.077 0.000 0.974 87 V CB 2.586 34.477 31.823 0.113 0.000 1.040 87 V HN 0.813 nan 8.190 nan 0.000 0.428 88 D N 1.606 122.042 120.400 0.060 0.000 2.619 88 D HA 0.874 5.514 4.640 -0.000 0.000 0.241 88 D C 0.131 176.461 176.300 0.050 0.000 1.087 88 D CA -0.045 53.986 54.000 0.052 0.000 0.851 88 D CB 1.826 42.649 40.800 0.038 0.000 1.474 88 D HN 1.153 nan 8.370 nan 0.000 0.478 89 G N -0.373 108.459 108.800 0.053 0.000 2.870 89 G HA2 0.592 4.552 3.960 -0.000 0.000 0.299 89 G HA3 0.592 4.552 3.960 -0.000 0.000 0.299 89 G C -1.063 173.863 174.900 0.042 0.000 1.324 89 G CA -0.860 44.269 45.100 0.048 0.000 0.808 89 G HN 0.430 nan 8.290 nan 0.000 0.535 90 T N 0.401 114.980 114.554 0.042 0.000 2.875 90 T HA 0.507 4.857 4.350 -0.000 0.000 0.284 90 T C 0.561 175.291 174.700 0.050 0.000 0.995 90 T CA -0.284 61.836 62.100 0.032 0.000 1.060 90 T CB 1.788 70.673 68.868 0.027 0.000 0.967 90 T HN 0.375 nan 8.240 nan 0.000 0.476 91 V N 3.158 123.085 119.914 0.021 0.000 3.096 91 V HA 0.146 4.266 4.120 -0.000 0.000 0.306 91 V C 0.830 176.969 176.094 0.076 0.000 1.088 91 V CA 0.302 62.624 62.300 0.036 0.000 1.129 91 V CB 1.065 32.845 31.823 -0.072 0.000 1.014 91 V HN 0.817 nan 8.190 nan 0.000 0.486 92 V N 1.046 121.037 119.914 0.128 0.000 5.031 92 V HA 0.202 4.322 4.120 -0.000 0.000 0.141 92 V C 0.526 176.706 176.094 0.143 0.000 0.996 92 V CA 0.519 62.893 62.300 0.124 0.000 1.362 92 V CB 0.719 32.625 31.823 0.139 0.000 2.079 92 V HN 0.848 nan 8.190 nan 0.000 0.492 93 S N -0.052 115.759 115.700 0.185 0.000 2.652 93 S HA 0.597 5.067 4.470 -0.000 0.000 0.270 93 S C -0.523 174.242 174.600 0.275 0.000 1.243 93 S CA -0.409 57.909 58.200 0.196 0.000 0.999 93 S CB 1.604 64.907 63.200 0.173 0.000 0.973 93 S HN 0.755 nan 8.310 nan 0.000 0.544 94 C N 2.078 121.541 119.300 0.272 0.000 2.947 94 C HA 0.735 5.195 4.460 -0.000 0.000 0.401 94 C C -0.381 174.790 174.990 0.302 0.000 1.019 94 C CA 0.120 59.354 59.018 0.361 0.000 1.230 94 C CB 0.188 28.162 27.740 0.391 0.000 1.644 94 C HN 1.265 nan 8.230 nan 0.000 0.523 95 S N 3.871 119.700 115.700 0.214 0.000 2.720 95 S HA 0.456 4.926 4.470 -0.000 0.000 0.287 95 S C 0.719 174.947 174.600 -0.621 0.000 1.168 95 S CA -0.003 58.175 58.200 -0.037 0.000 0.832 95 S CB 1.321 64.552 63.200 0.052 0.000 1.166 95 S HN 0.989 nan 8.310 nan 0.000 0.493 96 Q N -0.009 119.263 119.800 -0.878 0.000 2.268 96 Q HA -0.221 4.119 4.340 -0.000 0.000 0.210 96 Q C 1.078 176.726 176.000 -0.586 0.000 0.988 96 Q CA 2.099 57.251 55.803 -1.084 0.000 0.883 96 Q CB -0.771 27.688 28.738 -0.465 0.000 0.911 96 Q HN 0.793 nan 8.270 nan 0.000 0.430 97 H N -0.196 118.816 119.070 -0.097 0.000 2.562 97 H HA 0.380 4.936 4.556 -0.000 0.000 0.267 97 H C 1.046 176.472 175.328 0.163 0.000 0.959 97 H CA 1.007 57.111 56.048 0.094 0.000 1.204 97 H CB 1.064 30.917 29.762 0.153 0.000 1.430 97 H HN 0.467 nan 8.280 nan 0.000 0.545 98 G N 0.351 109.277 108.800 0.210 0.000 2.350 98 G HA2 0.227 4.187 3.960 -0.000 0.000 0.276 98 G HA3 0.227 4.187 3.960 -0.000 0.000 0.276 98 G C -1.793 173.179 174.900 0.120 0.000 1.313 98 G CA -0.479 44.565 45.100 -0.095 0.000 0.903 98 G HN 0.169 nan 8.290 nan 0.000 0.490 99 F N -0.803 119.049 119.950 -0.162 0.000 2.599 99 F HA 0.899 5.426 4.527 -0.000 0.000 0.311 99 F C -0.688 175.177 175.800 0.108 0.000 1.076 99 F CA -1.504 56.531 58.000 0.059 0.000 0.937 99 F CB 2.319 41.299 39.000 -0.034 0.000 1.282 99 F HN 0.599 nan 8.300 nan 0.000 0.460 100 E N 2.548 123.076 120.200 0.547 0.000 2.129 100 E HA 0.557 4.907 4.350 -0.000 0.000 0.268 100 E C -1.469 175.351 176.600 0.366 0.000 0.900 100 E CA -0.778 55.907 56.400 0.474 0.000 0.755 100 E CB 1.895 31.870 29.700 0.459 0.000 1.117 100 E HN 0.694 nan 8.360 nan 0.000 0.410 101 V N 3.816 123.919 119.914 0.315 0.000 2.904 101 V HA 0.156 4.276 4.120 -0.000 0.000 0.305 101 V C -0.063 176.131 176.094 0.167 0.000 1.067 101 V CA -0.207 62.229 62.300 0.227 0.000 1.044 101 V CB 1.667 33.614 31.823 0.207 0.000 1.050 101 V HN 0.719 nan 8.190 nan 0.000 0.475 102 Q N 2.408 122.283 119.800 0.124 0.000 2.401 102 Q HA 0.447 4.787 4.340 -0.000 0.000 0.260 102 Q C -1.682 174.362 176.000 0.073 0.000 1.034 102 Q CA -0.429 55.436 55.803 0.103 0.000 0.737 102 Q CB 1.620 30.414 28.738 0.093 0.000 1.227 102 Q HN 0.578 nan 8.270 nan 0.000 0.488 103 V N 4.822 124.782 119.914 0.076 0.000 2.320 103 V HA 0.520 4.640 4.120 -0.000 0.000 0.265 103 V C 1.038 177.126 176.094 -0.009 0.000 1.048 103 V CA 0.578 62.913 62.300 0.058 0.000 0.865 103 V CB -0.116 31.775 31.823 0.113 0.000 1.043 103 V HN 1.040 nan 8.190 nan 0.000 0.474 104 G N 7.506 116.268 108.800 -0.063 0.000 2.547 104 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.271 104 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.271 104 G C -0.756 174.087 174.900 -0.094 0.000 1.209 104 G CA 0.196 45.204 45.100 -0.154 0.000 0.959 104 G HN 0.581 nan 8.290 nan 0.000 0.563 105 P HA -0.011 nan 4.420 nan 0.000 0.225 105 P C 1.055 178.297 177.300 -0.097 0.000 1.148 105 P CA 1.898 64.955 63.100 -0.072 0.000 0.779 105 P CB 0.077 31.706 31.700 -0.118 0.000 0.780 106 M N -0.434 119.083 119.600 -0.138 0.000 2.706 106 M HA 0.433 4.913 4.480 -0.000 0.000 0.304 106 M C -1.052 175.301 176.300 0.089 0.000 1.217 106 M CA -0.668 54.620 55.300 -0.021 0.000 0.922 106 M CB 2.310 34.859 32.600 -0.084 0.000 1.637 106 M HN -0.390 nan 8.290 nan 0.000 0.492 107 K N 1.972 122.463 120.400 0.151 0.000 2.345 107 K HA 0.601 4.921 4.320 -0.000 0.000 0.255 107 K C -1.667 175.005 176.600 0.121 0.000 0.934 107 K CA -0.787 55.610 56.287 0.182 0.000 0.801 107 K CB 2.517 35.173 32.500 0.259 0.000 1.137 107 K HN 0.531 nan 8.250 nan 0.000 0.424 108 V N 3.852 123.813 119.914 0.079 0.000 2.459 108 V HA 0.379 4.499 4.120 -0.000 0.000 0.295 108 V C -0.734 175.408 176.094 0.080 0.000 1.029 108 V CA -0.875 61.404 62.300 -0.036 0.000 0.874 108 V CB 1.016 32.828 31.823 -0.018 0.000 0.985 108 V HN 0.589 nan 8.190 nan 0.000 0.438 109 F N 5.059 124.917 119.950 -0.154 0.000 2.421 109 F HA 0.686 5.213 4.527 -0.000 0.000 0.337 109 F C -0.193 175.502 175.800 -0.174 0.000 1.105 109 F CA -0.741 57.223 58.000 -0.060 0.000 1.049 109 F CB 1.649 40.715 39.000 0.110 0.000 1.139 109 F HN 0.240 nan 8.300 nan 0.000 0.479 110 V N 5.442 124.622 119.914 -1.223 0.000 2.313 110 V HA 0.195 4.315 4.120 -0.000 0.000 0.278 110 V C 0.252 175.413 176.094 -1.556 0.000 1.017 110 V CA -0.744 60.826 62.300 -1.217 0.000 0.823 110 V CB 0.935 31.951 31.823 -1.345 0.000 1.010 110 V HN 0.879 nan 8.190 nan 0.000 0.443 111 T N 3.577 117.542 114.554 -0.982 0.000 2.916 111 T HA 0.091 4.441 4.350 -0.000 0.000 0.303 111 T C 1.341 175.833 174.700 -0.346 0.000 1.025 111 T CA -0.086 61.711 62.100 -0.505 0.000 1.142 111 T CB 0.621 69.445 68.868 -0.074 0.000 0.947 111 T HN 0.776 nan 8.240 nan 0.000 0.544 112 K N 3.715 124.017 120.400 -0.164 0.000 2.071 112 K HA -0.253 4.067 4.320 -0.000 0.000 0.217 112 K C 1.492 178.000 176.600 -0.154 0.000 1.054 112 K CA 2.500 58.714 56.287 -0.122 0.000 0.937 112 K CB -0.854 31.669 32.500 0.039 0.000 0.719 112 K HN 0.882 nan 8.250 nan 0.000 0.454 113 H N -1.244 117.790 119.070 -0.061 0.000 2.563 113 H HA 0.136 4.692 4.556 -0.000 0.000 0.272 113 H C 0.318 175.602 175.328 -0.073 0.000 1.005 113 H CA 0.678 56.702 56.048 -0.040 0.000 1.171 113 H CB 0.146 29.902 29.762 -0.009 0.000 1.351 113 H HN 0.062 nan 8.280 nan 0.000 0.602 114 L N -0.151 121.037 121.223 -0.058 0.000 2.818 114 L HA 0.252 4.592 4.340 -0.000 0.000 0.243 114 L C 0.011 176.807 176.870 -0.124 0.000 1.185 114 L CA 0.295 55.079 54.840 -0.093 0.000 0.988 114 L CB 0.018 41.992 42.059 -0.143 0.000 1.292 114 L HN 0.182 nan 8.230 nan 0.000 0.519 115 M N -0.265 119.263 119.600 -0.120 0.000 2.872 115 M HA 0.507 4.987 4.480 -0.000 0.000 0.290 115 M C -2.269 174.009 176.300 -0.037 0.000 1.180 115 M CA -1.755 53.493 55.300 -0.086 0.000 0.839 115 M CB 1.200 33.742 32.600 -0.098 0.000 1.667 115 M HN -0.265 nan 8.290 nan 0.000 0.512 116 P HA 0.199 nan 4.420 nan 0.000 0.278 116 P C -0.926 176.379 177.300 0.008 0.000 1.258 116 P CA -0.081 63.020 63.100 0.002 0.000 0.811 116 P CB 0.896 32.602 31.700 0.010 0.000 1.063 117 Q N 0.664 120.469 119.800 0.007 0.000 2.096 117 Q HA -0.136 4.204 4.340 -0.000 0.000 0.197 117 Q C 1.616 177.631 176.000 0.026 0.000 0.964 117 Q CA 2.037 57.845 55.803 0.009 0.000 0.838 117 Q CB -0.878 27.865 28.738 0.008 0.000 0.906 117 Q HN 0.588 nan 8.270 nan 0.000 0.444 118 D N 0.013 120.429 120.400 0.025 0.000 2.265 118 D HA -0.163 4.477 4.640 -0.000 0.000 0.208 118 D C 0.179 176.510 176.300 0.051 0.000 0.977 118 D CA 0.381 54.398 54.000 0.030 0.000 0.871 118 D CB -0.255 40.557 40.800 0.020 0.000 0.925 118 D HN 0.145 nan 8.370 nan 0.000 0.485 119 L N 1.619 122.886 121.223 0.073 0.000 2.315 119 L HA 0.338 4.678 4.340 -0.000 0.000 0.283 119 L C 0.104 177.083 176.870 0.182 0.000 1.089 119 L CA -0.043 54.876 54.840 0.132 0.000 0.833 119 L CB 0.716 42.863 42.059 0.146 0.000 1.170 119 L HN 0.179 nan 8.230 nan 0.000 0.442 120 T N 1.878 116.535 114.554 0.172 0.000 2.949 120 T HA 0.511 4.861 4.350 -0.000 0.000 0.287 120 T C -0.360 174.401 174.700 0.101 0.000 1.034 120 T CA -0.680 61.507 62.100 0.145 0.000 1.018 120 T CB 1.056 69.950 68.868 0.044 0.000 1.135 120 T HN 0.325 nan 8.240 nan 0.000 0.532 121 F N 2.574 122.390 119.950 -0.224 0.000 2.411 121 F HA 0.475 5.002 4.527 -0.000 0.000 0.350 121 F C 0.161 175.718 175.800 -0.405 0.000 1.114 121 F CA -1.659 55.921 58.000 -0.700 0.000 1.135 121 F CB 0.658 39.310 39.000 -0.580 0.000 1.120 121 F HN 0.656 nan 8.300 nan 0.000 0.495 122 N N 5.322 123.421 118.700 -1.001 0.000 2.645 122 N HA 0.280 5.020 4.740 -0.000 0.000 0.233 122 N C 0.479 175.288 175.510 -1.168 0.000 1.058 122 N CA 0.384 52.948 53.050 -0.811 0.000 0.942 122 N CB 1.301 39.544 38.487 -0.406 0.000 1.210 122 N HN 0.851 nan 8.380 nan 0.000 0.512 123 A N 3.086 125.218 122.820 -1.148 0.000 1.832 123 A HA -0.005 4.315 4.320 -0.000 0.000 0.214 123 A C 1.820 179.190 177.584 -0.356 0.000 1.200 123 A CA 1.615 53.184 52.037 -0.781 0.000 0.610 123 A CB -1.156 17.603 19.000 -0.401 0.000 0.842 123 A HN 0.585 nan 8.150 nan 0.000 0.444 124 G N 0.328 108.971 108.800 -0.261 0.000 2.615 124 G HA2 0.090 4.050 3.960 -0.000 0.000 0.213 124 G HA3 0.090 4.050 3.960 -0.000 0.000 0.213 124 G C 0.914 175.734 174.900 -0.133 0.000 1.135 124 G CA 0.954 45.962 45.100 -0.153 0.000 0.772 124 G HN 0.807 nan 8.290 nan 0.000 0.542 125 S N -1.099 114.497 115.700 -0.174 0.000 2.655 125 S HA 0.411 4.881 4.470 -0.000 0.000 0.265 125 S C -0.203 174.360 174.600 -0.062 0.000 1.240 125 S CA -0.765 57.366 58.200 -0.116 0.000 0.986 125 S CB 1.609 64.729 63.200 -0.134 0.000 0.985 125 S HN 0.316 nan 8.310 nan 0.000 0.562 126 N N 0.771 119.450 118.700 -0.035 0.000 2.905 126 N HA 0.273 5.012 4.740 -0.000 0.000 0.255 126 N C -2.987 172.523 175.510 -0.001 0.000 1.199 126 N CA -0.939 52.106 53.050 -0.009 0.000 0.911 126 N CB 0.926 39.407 38.487 -0.010 0.000 1.550 126 N HN 0.706 nan 8.380 nan 0.000 0.599 127 P HA 0.319 nan 4.420 nan 0.000 0.272 127 P C -2.839 174.483 177.300 0.036 0.000 1.223 127 P CA -0.855 62.264 63.100 0.032 0.000 0.784 127 P CB 0.059 31.784 31.700 0.042 0.000 0.923 128 P HA -0.011 nan 4.420 nan 0.000 0.263 128 P C -0.028 177.349 177.300 0.128 0.000 1.175 128 P CA 0.697 63.851 63.100 0.091 0.000 0.761 128 P CB 0.257 32.090 31.700 0.223 0.000 0.794 129 S N 2.052 117.780 115.700 0.047 0.000 2.806 129 S HA 0.660 5.130 4.470 -0.000 0.000 0.306 129 S C -1.549 173.078 174.600 0.045 0.000 1.167 129 S CA -0.659 57.600 58.200 0.099 0.000 0.847 129 S CB 1.049 64.263 63.200 0.023 0.000 1.216 129 S HN 0.248 nan 8.310 nan 0.000 0.532 130 Y N 0.636 120.996 120.300 0.101 0.000 2.329 130 Y HA 0.455 5.005 4.550 -0.000 0.000 0.328 130 Y C -0.179 175.750 175.900 0.049 0.000 0.992 130 Y CA -0.431 57.751 58.100 0.137 0.000 1.151 130 Y CB 2.031 40.603 38.460 0.186 0.000 1.150 130 Y HN 0.595 nan 8.280 nan 0.000 0.450 131 Q N 2.252 122.106 119.800 0.089 0.000 2.293 131 Q HA 0.549 4.889 4.340 -0.000 0.000 0.261 131 Q C -0.711 175.330 176.000 0.069 0.000 0.960 131 Q CA -0.589 55.246 55.803 0.053 0.000 0.882 131 Q CB 2.548 31.281 28.738 -0.010 0.000 1.275 131 Q HN 0.631 nan 8.270 nan 0.000 0.445 132 S N 0.272 116.006 115.700 0.058 0.000 2.715 132 S HA 0.318 4.788 4.470 -0.000 0.000 0.307 132 S C 0.964 175.579 174.600 0.025 0.000 1.119 132 S CA -0.441 57.789 58.200 0.049 0.000 0.937 132 S CB 1.436 64.668 63.200 0.053 0.000 1.150 132 S HN 0.670 nan 8.310 nan 0.000 0.521 133 S N 1.715 117.426 115.700 0.018 0.000 2.368 133 S HA -0.207 4.263 4.470 -0.000 0.000 0.226 133 S C 1.330 175.934 174.600 0.007 0.000 1.044 133 S CA 2.300 60.505 58.200 0.009 0.000 1.062 133 S CB -0.657 62.547 63.200 0.006 0.000 0.931 133 S HN 0.810 nan 8.310 nan 0.000 0.440 134 E N 1.025 121.230 120.200 0.008 0.000 2.175 134 E HA 0.185 4.535 4.350 -0.000 0.000 0.195 134 E C -0.129 176.476 176.600 0.007 0.000 0.934 134 E CA 0.366 56.770 56.400 0.006 0.000 0.870 134 E CB -0.183 29.519 29.700 0.003 0.000 0.838 134 E HN 0.389 nan 8.360 nan 0.000 0.474 135 D N 0.659 121.067 120.400 0.013 0.000 2.294 135 D HA 0.384 5.024 4.640 -0.000 0.000 0.250 135 D C -0.524 175.789 176.300 0.021 0.000 1.058 135 D CA -0.521 53.487 54.000 0.013 0.000 0.950 135 D CB 2.392 43.200 40.800 0.013 0.000 1.158 135 D HN -0.176 nan 8.370 nan 0.000 0.453 136 V N 2.043 121.965 119.914 0.013 0.000 2.501 136 V HA 0.225 4.345 4.120 -0.000 0.000 0.277 136 V C 0.157 176.256 176.094 0.008 0.000 1.004 136 V CA -0.618 61.696 62.300 0.022 0.000 0.862 136 V CB 0.929 32.757 31.823 0.008 0.000 1.035 136 V HN 0.394 nan 8.190 nan 0.000 0.448 137 I N 3.323 123.902 120.570 0.015 0.000 2.662 137 I HA 0.681 4.851 4.170 -0.000 0.000 0.291 137 I C 0.552 176.651 176.117 -0.029 0.000 1.046 137 I CA 0.490 61.748 61.300 -0.069 0.000 1.361 137 I CB 1.721 39.594 38.000 -0.212 0.000 1.429 137 I HN 0.708 nan 8.210 nan 0.000 0.558 138 T N 3.558 118.058 114.554 -0.090 0.000 2.672 138 T HA 0.111 4.460 4.350 -0.000 0.000 0.302 138 T C 0.575 175.261 174.700 -0.024 0.000 1.863 138 T CA -0.084 62.007 62.100 -0.017 0.000 0.979 138 T CB 0.078 68.966 68.868 0.033 0.000 1.905 138 T HN 0.683 nan 8.240 nan 0.000 0.507 139 I N 1.362 121.948 120.570 0.027 0.000 4.475 139 I HA -0.404 3.766 4.170 -0.000 0.000 0.089 139 I C 1.175 177.301 176.117 0.015 0.000 0.638 139 I CA 2.838 64.158 61.300 0.034 0.000 0.756 139 I CB -0.158 37.862 38.000 0.034 0.000 0.671 139 I HN 0.791 nan 8.210 nan 0.000 0.195 140 K N 0.440 120.839 120.400 -0.000 0.000 2.478 140 K HA 0.193 4.513 4.320 -0.000 0.000 0.205 140 K C 0.002 176.590 176.600 -0.020 0.000 1.033 140 K CA 0.442 56.727 56.287 -0.003 0.000 1.091 140 K CB 0.600 33.102 32.500 0.004 0.000 0.844 140 K HN 0.499 nan 8.250 nan 0.000 0.507 141 S N 1.329 117.001 115.700 -0.047 0.000 2.510 141 S HA 0.239 4.709 4.470 -0.000 0.000 0.279 141 S C 0.184 174.749 174.600 -0.059 0.000 1.284 141 S CA -0.788 57.376 58.200 -0.061 0.000 1.059 141 S CB 0.958 64.101 63.200 -0.094 0.000 0.901 141 S HN 0.162 nan 8.310 nan 0.000 0.491 142 R N 1.690 122.170 120.500 -0.033 0.000 2.641 142 R HA 0.549 4.889 4.340 -0.000 0.000 0.269 142 R C -0.307 175.979 176.300 -0.023 0.000 1.074 142 R CA 0.027 56.117 56.100 -0.017 0.000 1.133 142 R CB 0.287 30.583 30.300 -0.006 0.000 1.029 142 R HN 0.668 nan 8.270 nan 0.000 0.488 143 I N 0.996 121.567 120.570 0.002 0.000 2.775 143 I HA 0.245 4.415 4.170 -0.000 0.000 0.295 143 I C -0.624 175.523 176.117 0.049 0.000 1.287 143 I CA -0.828 60.485 61.300 0.020 0.000 1.029 143 I CB 2.578 40.595 38.000 0.028 0.000 1.282 143 I HN 0.475 nan 8.210 nan 0.000 0.426 144 R N 5.213 125.745 120.500 0.053 0.000 2.215 144 R HA 0.694 5.034 4.340 -0.000 0.000 0.336 144 R C -1.730 174.608 176.300 0.063 0.000 0.996 144 R CA -0.290 55.843 56.100 0.055 0.000 0.847 144 R CB 1.077 31.408 30.300 0.051 0.000 1.127 144 R HN 0.463 nan 8.270 nan 0.000 0.465 145 V N 4.295 124.245 119.914 0.061 0.000 2.667 145 V HA 0.356 4.476 4.120 -0.000 0.000 0.308 145 V C -0.266 175.849 176.094 0.035 0.000 1.048 145 V CA -0.860 61.468 62.300 0.047 0.000 0.928 145 V CB 1.846 33.696 31.823 0.044 0.000 1.004 145 V HN 0.686 nan 8.190 nan 0.000 0.444 146 K N 3.841 124.253 120.400 0.018 0.000 2.293 146 K HA 0.527 4.847 4.320 -0.000 0.000 0.267 146 K C -0.885 175.716 176.600 0.002 0.000 1.010 146 K CA -0.559 55.739 56.287 0.017 0.000 0.875 146 K CB 0.861 33.371 32.500 0.016 0.000 1.106 146 K HN 0.633 nan 8.250 nan 0.000 0.450 147 I N 5.218 125.795 120.570 0.012 0.000 2.421 147 I HA -0.015 4.155 4.170 -0.000 0.000 0.291 147 I C 1.313 177.429 176.117 -0.002 0.000 1.089 147 I CA -0.174 61.125 61.300 -0.002 0.000 1.354 147 I CB 0.855 38.862 38.000 0.012 0.000 1.413 147 I HN 0.635 nan 8.210 nan 0.000 0.513 148 E N 4.692 124.880 120.200 -0.021 0.000 2.158 148 E HA 0.107 4.457 4.350 -0.000 0.000 0.191 148 E C 0.910 177.502 176.600 -0.013 0.000 0.982 148 E CA 0.299 56.690 56.400 -0.015 0.000 0.823 148 E CB 0.375 30.059 29.700 -0.027 0.000 0.766 148 E HN 0.828 nan 8.360 nan 0.000 0.468 149 G N -0.456 108.330 108.800 -0.024 0.000 2.702 149 G HA2 0.377 4.337 3.960 -0.000 0.000 0.296 149 G HA3 0.377 4.337 3.960 -0.000 0.000 0.296 149 G C -1.209 173.662 174.900 -0.047 0.000 1.463 149 G CA -0.656 44.429 45.100 -0.026 0.000 0.890 149 G HN 0.059 nan 8.290 nan 0.000 0.534 150 C N 0.401 119.669 119.300 -0.054 0.000 2.493 150 C HA 0.768 5.228 4.460 -0.000 0.000 0.326 150 C C 0.051 175.015 174.990 -0.043 0.000 1.200 150 C CA -0.511 58.466 59.018 -0.068 0.000 1.739 150 C CB 0.723 28.397 27.740 -0.110 0.000 2.300 150 C HN 0.600 nan 8.230 nan 0.000 0.500 151 I N 2.197 122.760 120.570 -0.012 0.000 2.537 151 I HA 0.184 4.354 4.170 -0.000 0.000 0.276 151 I C 0.254 176.379 176.117 0.013 0.000 1.063 151 I CA 0.265 61.572 61.300 0.011 0.000 1.144 151 I CB 0.755 38.793 38.000 0.062 0.000 1.252 151 I HN 0.551 nan 8.210 nan 0.000 0.480 152 S N 4.564 120.249 115.700 -0.025 0.000 2.558 152 S HA 0.130 4.600 4.470 -0.000 0.000 0.288 152 S C -0.079 174.512 174.600 -0.014 0.000 1.318 152 S CA 0.124 58.306 58.200 -0.029 0.000 1.056 152 S CB 0.544 63.705 63.200 -0.065 0.000 0.853 152 S HN 0.635 nan 8.310 nan 0.000 0.505 153 Q N 2.506 122.300 119.800 -0.010 0.000 2.487 153 Q HA 0.388 4.728 4.340 -0.000 0.000 0.234 153 Q C -0.068 175.915 176.000 -0.029 0.000 0.828 153 Q CA -0.311 55.484 55.803 -0.014 0.000 0.907 153 Q CB 0.491 29.233 28.738 0.006 0.000 1.462 153 Q HN 0.563 nan 8.270 nan 0.000 0.442 154 V N 0.916 120.807 119.914 -0.038 0.000 0.688 154 V HA -0.422 3.698 4.120 -0.000 0.000 0.092 154 V C 0.317 176.371 176.094 -0.066 0.000 0.822 154 V CA 1.930 64.204 62.300 -0.044 0.000 3.107 154 V CB -1.707 30.094 31.823 -0.036 0.000 0.215 154 V HN 0.992 nan 8.190 nan 0.000 0.140 155 S N 1.446 117.101 115.700 -0.075 0.000 2.891 155 S HA 0.694 5.164 4.470 -0.000 0.000 0.186 155 S C -0.387 174.110 174.600 -0.171 0.000 1.401 155 S CA 0.529 58.653 58.200 -0.126 0.000 1.035 155 S CB 0.567 63.711 63.200 -0.093 0.000 1.293 155 S HN 2.527 nan 8.310 nan 0.000 0.493 156 S N 0.894 116.481 115.700 -0.188 0.000 2.752 156 S HA 0.371 4.841 4.470 -0.000 0.000 0.279 156 S C -1.582 173.072 174.600 0.091 0.000 0.949 156 S CA -1.152 56.993 58.200 -0.092 0.000 0.916 156 S CB -0.329 62.918 63.200 0.078 0.000 1.157 156 S HN 0.527 nan 8.310 nan 0.000 0.459 157 I N 2.495 123.271 120.570 0.343 0.000 2.466 157 I HA 0.502 4.672 4.170 -0.000 0.000 0.289 157 I C -0.326 175.928 176.117 0.229 0.000 1.026 157 I CA -0.464 60.972 61.300 0.227 0.000 1.078 157 I CB 1.896 40.009 38.000 0.188 0.000 1.249 157 I HN 0.900 nan 8.210 nan 0.000 0.429 158 H N 5.331 124.437 119.070 0.061 0.000 2.651 158 H HA 0.900 5.456 4.556 -0.000 0.000 0.353 158 H C -1.067 174.279 175.328 0.030 0.000 1.178 158 H CA -0.398 55.682 56.048 0.054 0.000 1.224 158 H CB 1.921 31.705 29.762 0.037 0.000 1.702 158 H HN 0.719 nan 8.280 nan 0.000 0.550 159 A N 2.784 125.222 122.820 -0.636 0.000 2.608 159 A HA 0.516 4.836 4.320 -0.000 0.000 0.292 159 A C -1.602 175.763 177.584 -0.365 0.000 1.066 159 A CA -0.687 51.140 52.037 -0.349 0.000 0.676 159 A CB 0.984 19.877 19.000 -0.179 0.000 1.277 159 A HN 0.593 nan 8.150 nan 0.000 0.413 160 I N 0.896 121.376 120.570 -0.150 0.000 2.441 160 I HA 0.648 4.818 4.170 -0.000 0.000 0.295 160 I C 0.645 176.710 176.117 -0.087 0.000 0.994 160 I CA -0.491 60.760 61.300 -0.082 0.000 1.144 160 I CB 2.157 40.156 38.000 -0.002 0.000 1.314 160 I HN 0.839 nan 8.210 nan 0.000 0.445 161 G N 2.900 111.628 108.800 -0.120 0.000 2.642 161 G HA2 0.687 4.647 3.960 -0.000 0.000 0.293 161 G HA3 0.687 4.647 3.960 -0.000 0.000 0.293 161 G C -1.152 173.656 174.900 -0.153 0.000 1.341 161 G CA -0.448 44.589 45.100 -0.106 0.000 0.916 161 G HN 0.629 nan 8.290 nan 0.000 0.474 162 S N -1.425 114.214 115.700 -0.102 0.000 2.677 162 S HA 0.725 5.195 4.470 -0.000 0.000 0.304 162 S C 0.227 174.790 174.600 -0.062 0.000 1.108 162 S CA -0.588 57.548 58.200 -0.106 0.000 0.944 162 S CB 1.692 64.853 63.200 -0.066 0.000 1.127 162 S HN 1.306 nan 8.310 nan 0.000 0.511 163 I N -2.913 117.625 120.570 -0.053 0.000 3.809 163 I HA 0.478 4.648 4.170 -0.000 0.000 0.325 163 I C 0.464 176.578 176.117 -0.005 0.000 1.447 163 I CA -0.439 60.858 61.300 -0.004 0.000 1.027 163 I CB 0.105 38.126 38.000 0.034 0.000 1.567 163 I HN 0.632 nan 8.210 nan 0.000 0.616 164 K N 1.528 121.917 120.400 -0.018 0.000 2.410 164 K HA 0.258 4.578 4.320 -0.000 0.000 0.200 164 K C 0.374 176.969 176.600 -0.008 0.000 1.023 164 K CA -0.025 56.253 56.287 -0.014 0.000 1.149 164 K CB 0.551 33.039 32.500 -0.019 0.000 0.859 164 K HN 0.337 nan 8.250 nan 0.000 0.514 165 E N 0.510 120.711 120.200 0.001 0.000 2.504 165 E HA 0.126 4.476 4.350 -0.000 0.000 0.253 165 E C -0.597 176.003 176.600 -0.000 0.000 1.151 165 E CA -0.472 55.934 56.400 0.009 0.000 0.972 165 E CB 0.565 30.283 29.700 0.031 0.000 1.247 165 E HN 0.132 nan 8.360 nan 0.000 0.519 166 D N -0.527 119.873 120.400 -0.001 0.000 2.283 166 D HA 0.123 4.763 4.640 -0.000 0.000 0.248 166 D C -0.170 176.158 176.300 0.046 0.000 1.072 166 D CA -0.045 53.894 54.000 -0.101 0.000 0.929 166 D CB 0.448 41.105 40.800 -0.239 0.000 1.182 166 D HN 0.431 nan 8.370 nan 0.000 0.433 167 Y N -1.314 118.989 120.300 0.005 0.000 4.324 167 Y HA -0.264 4.286 4.550 -0.000 0.000 0.224 167 Y C -0.010 175.895 175.900 0.007 0.000 1.113 167 Y CA 0.077 58.180 58.100 0.005 0.000 1.887 167 Y CB -1.608 36.854 38.460 0.004 0.000 1.602 167 Y HN 0.240 nan 8.280 nan 0.000 0.654 168 L N -0.193 121.096 121.223 0.110 0.000 2.362 168 L HA 0.837 5.177 4.340 -0.000 0.000 0.275 168 L C 0.633 177.536 176.870 0.054 0.000 0.998 168 L CA 0.138 55.026 54.840 0.079 0.000 0.820 168 L CB 2.008 44.103 42.059 0.060 0.000 1.270 168 L HN 0.302 nan 8.230 nan 0.000 0.415 169 G N 1.688 110.522 108.800 0.058 0.000 2.373 169 G HA2 0.359 4.319 3.960 -0.000 0.000 0.250 169 G HA3 0.359 4.319 3.960 -0.000 0.000 0.250 169 G C -1.364 173.560 174.900 0.040 0.000 1.304 169 G CA -0.171 44.960 45.100 0.052 0.000 0.948 169 G HN 0.762 nan 8.290 nan 0.000 0.474 170 A N -0.453 122.378 122.820 0.018 0.000 2.466 170 A HA 0.632 4.952 4.320 -0.000 0.000 0.238 170 A C 0.699 178.289 177.584 0.011 0.000 1.074 170 A CA 0.275 52.310 52.037 -0.003 0.000 0.774 170 A CB -0.267 18.722 19.000 -0.019 0.000 1.015 170 A HN 0.872 nan 8.150 nan 0.000 0.498 171 I N 0.000 120.574 120.570 0.006 0.000 2.984 171 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 171 I CA 0.000 61.308 61.300 0.013 0.000 1.566 171 I CB 0.000 38.006 38.000 0.011 0.000 1.214 171 I HN 0.000 nan 8.210 nan 0.000 0.494