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 3hoz_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 0.000 175.981 176.300 -0.532 0.000 1.140 1 M CA 0.000 55.198 55.300 -0.170 0.000 0.988 1 M CB 0.000 32.720 32.600 0.199 0.000 1.302 2 F N 2.618 122.453 119.950 -0.191 0.000 2.377 2 F HA -0.045 4.482 4.527 -0.000 0.000 0.407 2 F C 0.045 175.642 175.800 -0.338 0.000 0.934 2 F CA 1.458 59.423 58.000 -0.060 0.000 1.162 2 F CB -0.268 38.736 39.000 0.007 0.000 0.882 2 F HN 0.133 nan 8.300 nan 0.000 0.553 3 F N 3.156 123.289 119.950 0.305 0.000 2.594 3 F HA 0.650 5.177 4.527 -0.000 0.000 0.335 3 F C 0.009 175.901 175.800 0.153 0.000 1.058 3 F CA -1.058 57.059 58.000 0.195 0.000 0.981 3 F CB 1.175 40.267 39.000 0.154 0.000 1.289 3 F HN 0.022 nan 8.300 nan 0.000 0.490 4 I N 2.061 122.820 120.570 0.316 0.000 2.537 4 I HA 0.248 4.418 4.170 -0.000 0.000 0.276 4 I C -0.799 175.389 176.117 0.118 0.000 1.063 4 I CA -0.631 60.767 61.300 0.164 0.000 1.144 4 I CB 1.240 39.306 38.000 0.110 0.000 1.252 4 I HN 0.356 nan 8.210 nan 0.000 0.480 5 K N 4.119 124.556 120.400 0.062 0.000 2.130 5 K HA 0.298 4.618 4.320 -0.000 0.000 0.268 5 K C -0.556 175.975 176.600 -0.115 0.000 0.983 5 K CA -0.357 55.927 56.287 -0.005 0.000 0.893 5 K CB 0.906 33.407 32.500 0.001 0.000 1.066 5 K HN 0.234 nan 8.250 nan 0.000 0.450 6 D N 4.442 124.790 120.400 -0.087 0.000 2.365 6 D HA 0.193 4.833 4.640 -0.000 0.000 0.237 6 D C -0.177 176.020 176.300 -0.171 0.000 1.190 6 D CA 0.089 54.022 54.000 -0.113 0.000 0.867 6 D CB 0.356 41.132 40.800 -0.040 0.000 1.050 6 D HN 0.375 nan 8.370 nan 0.000 0.491 7 L N 0.878 121.909 121.223 -0.320 0.000 2.267 7 L HA 0.589 4.928 4.340 -0.000 0.000 0.264 7 L C 0.438 177.355 176.870 0.077 0.000 1.021 7 L CA -0.770 53.892 54.840 -0.298 0.000 0.861 7 L CB 1.617 43.278 42.059 -0.663 0.000 1.443 7 L HN 0.314 nan 8.230 nan 0.000 0.475 8 S N 0.320 116.178 115.700 0.263 0.000 2.565 8 S HA 0.796 5.266 4.470 -0.000 0.000 0.269 8 S C -1.463 173.195 174.600 0.098 0.000 1.153 8 S CA -0.727 57.612 58.200 0.233 0.000 0.835 8 S CB 2.342 65.599 63.200 0.094 0.000 1.122 8 S HN 0.440 nan 8.310 nan 0.000 0.462 9 L N 1.021 122.199 121.223 -0.076 0.000 2.466 9 L HA 0.659 4.999 4.340 -0.000 0.000 0.258 9 L C -1.915 174.903 176.870 -0.085 0.000 0.973 9 L CA -0.463 54.299 54.840 -0.130 0.000 0.826 9 L CB 2.218 44.082 42.059 -0.325 0.000 1.372 9 L HN 0.864 nan 8.230 nan 0.000 0.409 10 N N 4.666 123.337 118.700 -0.047 0.000 2.424 10 N HA 0.627 5.367 4.740 -0.000 0.000 0.271 10 N C -1.227 174.278 175.510 -0.009 0.000 0.985 10 N CA -0.105 52.937 53.050 -0.013 0.000 0.921 10 N CB 1.702 40.188 38.487 -0.002 0.000 1.149 10 N HN 0.544 nan 8.380 nan 0.000 0.492 11 I N 0.503 121.090 120.570 0.029 0.000 2.545 11 I HA 0.265 4.435 4.170 -0.000 0.000 0.292 11 I C 0.038 176.216 176.117 0.102 0.000 1.040 11 I CA -0.689 60.640 61.300 0.048 0.000 1.068 11 I CB 2.273 40.290 38.000 0.028 0.000 1.251 11 I HN 0.104 nan 8.210 nan 0.000 0.424 12 T N 6.588 121.198 114.554 0.093 0.000 2.801 12 T HA 0.419 4.769 4.350 -0.000 0.000 0.306 12 T C -0.231 174.593 174.700 0.207 0.000 1.020 12 T CA -0.292 61.874 62.100 0.111 0.000 0.948 12 T CB 0.382 69.300 68.868 0.082 0.000 0.962 12 T HN 0.300 nan 8.240 nan 0.000 0.465 13 L N 4.260 125.656 121.223 0.288 0.000 2.290 13 L HA 0.357 4.697 4.340 -0.000 0.000 0.284 13 L C 0.693 177.902 176.870 0.565 0.000 1.078 13 L CA -0.737 54.367 54.840 0.439 0.000 0.815 13 L CB 0.608 42.952 42.059 0.475 0.000 1.162 13 L HN 0.723 nan 8.230 nan 0.000 0.435 14 H N 6.343 125.728 119.070 0.524 0.000 2.836 14 H HA 0.065 4.621 4.556 -0.000 0.000 0.368 14 H C -1.963 173.598 175.328 0.387 0.000 1.164 14 H CA -0.669 55.600 56.048 0.368 0.000 1.425 14 H CB 0.974 30.918 29.762 0.304 0.000 1.414 14 H HN 0.354 nan 8.280 nan 0.000 0.614 15 P HA -0.171 nan 4.420 nan 0.000 0.218 15 P C 1.493 178.555 177.300 -0.398 0.000 1.149 15 P CA 2.084 64.577 63.100 -1.011 0.000 0.817 15 P CB -0.014 30.980 31.700 -1.177 0.000 0.785 16 S N -0.664 114.792 115.700 -0.407 0.000 2.400 16 S HA -0.234 4.236 4.470 -0.000 0.000 0.234 16 S C 1.411 175.798 174.600 -0.356 0.000 1.049 16 S CA 1.548 59.559 58.200 -0.315 0.000 1.039 16 S CB -1.967 61.013 63.200 -0.367 0.000 0.856 16 S HN 0.075 nan 8.310 nan 0.000 0.465 17 F N 0.503 120.567 119.950 0.190 0.000 2.804 17 F HA 0.397 4.924 4.527 -0.000 0.000 0.303 17 F C 0.465 176.391 175.800 0.209 0.000 1.154 17 F CA -0.875 57.177 58.000 0.087 0.000 1.401 17 F CB -0.716 38.230 39.000 -0.088 0.000 1.106 17 F HN 0.080 nan 8.300 nan 0.000 0.568 18 F N 1.014 121.002 119.950 0.064 0.000 2.763 18 F HA 0.242 4.769 4.527 -0.000 0.000 0.309 18 F C 1.470 177.297 175.800 0.046 0.000 1.267 18 F CA -0.955 57.088 58.000 0.073 0.000 1.417 18 F CB -1.254 37.762 39.000 0.026 0.000 1.223 18 F HN -0.040 nan 8.300 nan 0.000 0.539 19 G N 1.077 109.984 108.800 0.178 0.000 2.783 19 G HA2 0.231 4.191 3.960 -0.000 0.000 0.182 19 G HA3 0.231 4.191 3.960 -0.000 0.000 0.182 19 G C -1.039 173.905 174.900 0.073 0.000 1.516 19 G CA -0.127 45.037 45.100 0.107 0.000 1.079 19 G HN 0.200 nan 8.290 nan 0.000 0.573 20 P HA 0.226 nan 4.420 nan 0.000 0.223 20 P C 0.686 178.009 177.300 0.038 0.000 1.148 20 P CA 0.105 63.229 63.100 0.041 0.000 0.870 20 P CB 0.768 32.490 31.700 0.037 0.000 0.859 21 R N 0.755 121.288 120.500 0.055 0.000 3.070 21 R HA 0.341 4.681 4.340 -0.000 0.000 0.252 21 R C 0.763 177.115 176.300 0.086 0.000 1.370 21 R CA -0.238 55.899 56.100 0.062 0.000 1.482 21 R CB -0.571 29.773 30.300 0.073 0.000 1.220 21 R HN 0.267 nan 8.270 nan 0.000 0.622 22 M N 0.927 120.555 119.600 0.047 0.000 2.738 22 M HA -0.009 4.471 4.480 -0.000 0.000 0.256 22 M C 1.700 177.987 176.300 -0.020 0.000 1.253 22 M CA 1.068 56.393 55.300 0.041 0.000 1.223 22 M CB 0.088 32.667 32.600 -0.036 0.000 1.263 22 M HN 0.230 nan 8.290 nan 0.000 0.521 23 K N 0.552 120.901 120.400 -0.084 0.000 2.089 23 K HA -0.301 4.019 4.320 -0.000 0.000 0.210 23 K C 1.947 178.507 176.600 -0.066 0.000 1.048 23 K CA 2.420 58.630 56.287 -0.129 0.000 0.926 23 K CB -0.246 32.195 32.500 -0.098 0.000 0.714 23 K HN 0.493 nan 8.250 nan 0.000 0.448 24 Q N -0.894 118.912 119.800 0.010 0.000 2.079 24 Q HA -0.222 4.118 4.340 -0.000 0.000 0.200 24 Q C 1.923 177.940 176.000 0.027 0.000 0.974 24 Q CA 1.629 57.461 55.803 0.048 0.000 0.840 24 Q CB -0.288 28.500 28.738 0.083 0.000 0.898 24 Q HN 0.506 nan 8.270 nan 0.000 0.430 25 Y N 0.468 120.730 120.300 -0.062 0.000 2.274 25 Y HA -0.205 4.345 4.550 -0.000 0.000 0.290 25 Y C 1.592 177.399 175.900 -0.155 0.000 1.145 25 Y CA 1.355 59.391 58.100 -0.107 0.000 1.203 25 Y CB -0.001 38.385 38.460 -0.124 0.000 0.984 25 Y HN 0.137 nan 8.280 nan 0.000 0.533 26 L N -0.112 121.024 121.223 -0.145 0.000 1.973 26 L HA -0.255 4.085 4.340 -0.000 0.000 0.208 26 L C 2.391 179.086 176.870 -0.291 0.000 1.073 26 L CA 1.733 56.429 54.840 -0.239 0.000 0.746 26 L CB -0.576 41.318 42.059 -0.275 0.000 0.891 26 L HN 0.034 nan 8.230 nan 0.000 0.433 27 K N -0.784 119.459 120.400 -0.262 0.000 2.304 27 K HA -0.204 4.116 4.320 -0.000 0.000 0.204 27 K C 1.859 178.254 176.600 -0.343 0.000 1.044 27 K CA 1.760 57.842 56.287 -0.343 0.000 0.932 27 K CB -0.221 32.057 32.500 -0.370 0.000 0.735 27 K HN 0.427 nan 8.250 nan 0.000 0.468 28 T N 0.494 114.874 114.554 -0.290 0.000 2.735 28 T HA -0.077 4.273 4.350 -0.000 0.000 0.256 28 T C 1.698 176.202 174.700 -0.328 0.000 1.042 28 T CA 0.935 62.870 62.100 -0.275 0.000 1.147 28 T CB -0.094 68.582 68.868 -0.320 0.000 0.865 28 T HN 0.048 nan 8.240 nan 0.000 0.421 29 K N 1.241 121.371 120.400 -0.450 0.000 2.059 29 K HA -0.109 4.211 4.320 -0.000 0.000 0.212 29 K C 2.066 178.504 176.600 -0.269 0.000 1.050 29 K CA 1.021 57.083 56.287 -0.375 0.000 0.927 29 K CB -0.993 31.280 32.500 -0.377 0.000 0.714 29 K HN 0.163 nan 8.250 nan 0.000 0.447 30 L N 0.463 121.512 121.223 -0.290 0.000 1.978 30 L HA -0.227 4.113 4.340 -0.000 0.000 0.218 30 L C 1.890 178.610 176.870 -0.250 0.000 1.075 30 L CA 1.907 56.560 54.840 -0.311 0.000 0.767 30 L CB -0.746 41.091 42.059 -0.369 0.000 0.890 30 L HN 0.241 nan 8.230 nan 0.000 0.434 31 L N -0.617 120.475 121.223 -0.218 0.000 2.083 31 L HA -0.194 4.146 4.340 -0.000 0.000 0.209 31 L C 2.578 179.390 176.870 -0.097 0.000 1.083 31 L CA 1.821 56.583 54.840 -0.130 0.000 0.752 31 L CB -1.099 40.894 42.059 -0.109 0.000 0.899 31 L HN 0.501 nan 8.230 nan 0.000 0.433 32 E N -0.085 120.039 120.200 -0.127 0.000 2.031 32 E HA -0.230 4.120 4.350 -0.000 0.000 0.193 32 E C 1.989 178.541 176.600 -0.080 0.000 0.994 32 E CA 1.123 57.464 56.400 -0.098 0.000 0.800 32 E CB 0.004 29.628 29.700 -0.128 0.000 0.752 32 E HN 0.501 nan 8.360 nan 0.000 0.447 33 E N 0.029 120.167 120.200 -0.103 0.000 2.208 33 E HA -0.098 4.252 4.350 -0.000 0.000 0.193 33 E C 1.904 178.469 176.600 -0.060 0.000 0.988 33 E CA 0.503 56.854 56.400 -0.082 0.000 0.828 33 E CB 0.443 30.083 29.700 -0.101 0.000 0.763 33 E HN 0.035 nan 8.360 nan 0.000 0.478 34 V N 0.899 120.775 119.914 -0.062 0.000 2.490 34 V HA -0.055 4.065 4.120 -0.000 0.000 0.238 34 V C 0.535 176.656 176.094 0.045 0.000 1.056 34 V CA 0.444 62.748 62.300 0.007 0.000 1.075 34 V CB -0.007 31.846 31.823 0.048 0.000 0.746 34 V HN 0.129 nan 8.190 nan 0.000 0.479 35 E N 0.825 121.048 120.200 0.040 0.000 2.652 35 E HA 0.169 4.519 4.350 -0.000 0.000 0.255 35 E C 1.152 177.778 176.600 0.044 0.000 0.952 35 E CA 0.984 57.417 56.400 0.054 0.000 0.947 35 E CB 0.072 29.798 29.700 0.043 0.000 0.912 35 E HN 0.625 nan 8.360 nan 0.000 0.489 36 G N 2.880 111.718 108.800 0.063 0.000 2.176 36 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.253 36 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.253 36 G C 0.489 175.390 174.900 0.001 0.000 0.979 36 G CA 0.460 45.590 45.100 0.051 0.000 0.641 36 G HN 0.667 nan 8.290 nan 0.000 0.530 37 S N -1.475 114.228 115.700 0.004 0.000 2.633 37 S HA 0.666 5.136 4.470 -0.000 0.000 0.257 37 S C 0.360 174.903 174.600 -0.096 0.000 1.265 37 S CA 0.065 58.248 58.200 -0.029 0.000 0.980 37 S CB 2.023 65.229 63.200 0.010 0.000 1.017 37 S HN 1.687 nan 8.310 nan 0.000 0.577 38 C N 0.801 120.035 119.300 -0.109 0.000 3.199 38 C HA 0.726 5.186 4.460 -0.000 0.000 0.392 38 C C -0.878 174.059 174.990 -0.088 0.000 1.050 38 C CA 0.351 59.255 59.018 -0.190 0.000 1.222 38 C CB 0.579 28.035 27.740 -0.474 0.000 1.595 38 C HN 1.389 nan 8.230 nan 0.000 0.560 39 T N 1.072 115.602 114.554 -0.039 0.000 2.853 39 T HA 0.562 4.912 4.350 -0.000 0.000 0.311 39 T C 0.813 175.470 174.700 -0.072 0.000 1.307 39 T CA 0.153 62.240 62.100 -0.022 0.000 1.019 39 T CB 1.325 70.237 68.868 0.074 0.000 1.264 39 T HN 1.249 nan 8.240 nan 0.000 0.497 40 G N 0.187 108.922 108.800 -0.108 0.000 2.448 40 G HA2 -0.080 3.880 3.960 -0.000 0.000 0.218 40 G HA3 -0.080 3.880 3.960 -0.000 0.000 0.218 40 G C 1.200 175.957 174.900 -0.237 0.000 1.135 40 G CA 0.672 45.682 45.100 -0.150 0.000 0.784 40 G HN 0.827 nan 8.290 nan 0.000 0.543 41 K N -0.492 119.724 120.400 -0.307 0.000 2.002 41 K HA -0.027 4.293 4.320 -0.000 0.000 0.209 41 K C 1.624 177.731 176.600 -0.821 0.000 1.048 41 K CA 1.387 57.297 56.287 -0.629 0.000 0.930 41 K CB -0.181 31.801 32.500 -0.864 0.000 0.714 41 K HN 0.408 nan 8.250 nan 0.000 0.438 42 F N -0.613 119.287 119.950 -0.083 0.000 2.724 42 F HA 0.296 4.823 4.527 -0.000 0.000 0.306 42 F C 1.083 176.842 175.800 -0.067 0.000 1.100 42 F CA 0.094 58.045 58.000 -0.082 0.000 1.255 42 F CB 0.896 39.867 39.000 -0.048 0.000 1.072 42 F HN 0.274 nan 8.300 nan 0.000 0.589 43 G N 0.160 108.990 108.800 0.051 0.000 2.632 43 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.224 43 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.224 43 G C -0.946 174.070 174.900 0.192 0.000 1.341 43 G CA -0.975 44.168 45.100 0.072 0.000 0.880 43 G HN 0.016 nan 8.290 nan 0.000 0.566 44 Y N 0.132 120.454 120.300 0.036 0.000 2.544 44 Y HA 0.445 4.995 4.550 -0.000 0.000 0.330 44 Y C 1.465 177.427 175.900 0.104 0.000 1.136 44 Y CA -0.009 58.144 58.100 0.088 0.000 1.417 44 Y CB 0.414 38.957 38.460 0.138 0.000 1.229 44 Y HN 0.425 nan 8.280 nan 0.000 0.532 45 I N 5.864 126.553 120.570 0.199 0.000 2.297 45 I HA 0.072 4.242 4.170 -0.000 0.000 0.291 45 I C 0.539 176.750 176.117 0.157 0.000 1.033 45 I CA 0.070 61.457 61.300 0.145 0.000 1.253 45 I CB 0.907 38.963 38.000 0.094 0.000 1.396 45 I HN 0.712 nan 8.210 nan 0.000 0.476 46 L N 5.467 126.789 121.223 0.164 0.000 2.265 46 L HA 0.187 4.527 4.340 -0.000 0.000 0.195 46 L C 0.633 177.575 176.870 0.120 0.000 1.083 46 L CA 0.740 55.674 54.840 0.156 0.000 0.798 46 L CB 0.243 42.409 42.059 0.178 0.000 0.989 46 L HN 0.538 nan 8.230 nan 0.000 0.472 47 C N 0.519 119.885 119.300 0.110 0.000 2.551 47 C HA 0.549 5.009 4.460 -0.000 0.000 0.332 47 C C -0.126 174.912 174.990 0.079 0.000 1.139 47 C CA -0.999 58.074 59.018 0.092 0.000 1.328 47 C CB 0.950 28.742 27.740 0.088 0.000 1.903 47 C HN 0.046 nan 8.230 nan 0.000 0.459 48 V N 7.578 127.544 119.914 0.088 0.000 2.555 48 V HA 0.266 4.386 4.120 -0.000 0.000 0.286 48 V C 0.582 176.723 176.094 0.078 0.000 1.044 48 V CA 0.088 62.445 62.300 0.095 0.000 1.026 48 V CB 0.560 32.460 31.823 0.128 0.000 0.981 48 V HN 0.748 nan 8.190 nan 0.000 0.480 49 L N 2.239 123.496 121.223 0.057 0.000 2.569 49 L HA 0.490 4.830 4.340 -0.000 0.000 0.247 49 L C 0.936 177.855 176.870 0.082 0.000 1.135 49 L CA -0.769 54.109 54.840 0.064 0.000 0.812 49 L CB 0.098 42.181 42.059 0.041 0.000 1.431 49 L HN 0.691 nan 8.230 nan 0.000 0.499 50 D N -0.504 119.945 120.400 0.082 0.000 2.781 50 D HA -0.311 4.329 4.640 -0.000 0.000 0.221 50 D C 0.852 177.241 176.300 0.147 0.000 1.224 50 D CA 0.843 54.899 54.000 0.092 0.000 0.625 50 D CB -0.725 40.112 40.800 0.061 0.000 0.987 50 D HN 0.580 nan 8.370 nan 0.000 0.402 51 Y N 0.498 120.808 120.300 0.016 0.000 2.030 51 Y HA -0.367 4.183 4.550 -0.000 0.000 0.272 51 Y C 2.076 177.976 175.900 0.000 0.000 1.185 51 Y CA 1.946 60.052 58.100 0.009 0.000 1.120 51 Y CB -0.020 38.442 38.460 0.003 0.000 0.955 51 Y HN 0.172 nan 8.280 nan 0.000 0.495 52 D N 0.208 120.806 120.400 0.331 0.000 2.170 52 D HA -0.249 4.391 4.640 -0.000 0.000 0.193 52 D C 0.777 177.162 176.300 0.141 0.000 1.004 52 D CA 1.845 55.959 54.000 0.190 0.000 0.860 52 D CB -0.545 40.295 40.800 0.066 0.000 0.931 52 D HN 0.597 nan 8.370 nan 0.000 0.448 53 N N 0.126 118.889 118.700 0.104 0.000 2.327 53 N HA 0.129 4.869 4.740 -0.000 0.000 0.231 53 N C -0.073 175.460 175.510 0.039 0.000 1.130 53 N CA -0.289 52.797 53.050 0.059 0.000 0.845 53 N CB 0.738 39.252 38.487 0.044 0.000 1.073 53 N HN 0.157 nan 8.380 nan 0.000 0.496 54 I N 1.173 121.760 120.570 0.028 0.000 2.742 54 I HA -0.089 4.081 4.170 -0.000 0.000 0.287 54 I C 0.683 176.784 176.117 -0.027 0.000 1.186 54 I CA 0.356 61.644 61.300 -0.021 0.000 1.417 54 I CB 0.109 38.040 38.000 -0.115 0.000 1.377 54 I HN 0.074 nan 8.210 nan 0.000 0.556 55 D N 6.888 127.281 120.400 -0.012 0.000 2.348 55 D HA 0.114 4.754 4.640 -0.000 0.000 0.253 55 D C 0.413 176.689 176.300 -0.040 0.000 1.161 55 D CA 0.187 54.178 54.000 -0.014 0.000 0.876 55 D CB 1.464 42.269 40.800 0.009 0.000 1.160 55 D HN 0.544 nan 8.370 nan 0.000 0.459 56 I N 2.034 122.570 120.570 -0.056 0.000 3.616 56 I HA 0.004 4.174 4.170 -0.000 0.000 0.296 56 I C 0.198 176.308 176.117 -0.010 0.000 1.226 56 I CA 0.096 61.340 61.300 -0.094 0.000 1.394 56 I CB 0.046 37.921 38.000 -0.207 0.000 1.171 56 I HN 0.542 nan 8.210 nan 0.000 0.442 57 Q N 1.549 121.356 119.800 0.012 0.000 3.001 57 Q HA -0.161 4.179 4.340 -0.000 0.000 0.029 57 Q C -0.518 175.562 176.000 0.134 0.000 1.641 57 Q CA 0.584 56.424 55.803 0.062 0.000 0.227 57 Q CB -0.386 28.395 28.738 0.071 0.000 2.254 57 Q HN 0.370 nan 8.270 nan 0.000 0.318 58 R N 0.655 121.230 120.500 0.125 0.000 2.401 58 R HA 0.283 4.623 4.340 -0.000 0.000 0.299 58 R C 0.412 176.829 176.300 0.196 0.000 1.064 58 R CA 0.715 56.916 56.100 0.168 0.000 1.000 58 R CB 0.598 30.951 30.300 0.089 0.000 0.973 58 R HN 0.567 nan 8.270 nan 0.000 0.438 59 G N 2.248 111.204 108.800 0.261 0.000 2.425 59 G HA2 0.394 4.354 3.960 -0.000 0.000 0.302 59 G HA3 0.394 4.354 3.960 -0.000 0.000 0.302 59 G C -0.352 174.372 174.900 -0.293 0.000 1.159 59 G CA -0.753 44.157 45.100 -0.317 0.000 0.865 59 G HN 0.603 nan 8.290 nan 0.000 0.515 60 R N 0.530 120.876 120.500 -0.258 0.000 2.598 60 R HA 0.598 4.938 4.340 -0.000 0.000 0.279 60 R C -0.552 175.659 176.300 -0.149 0.000 0.984 60 R CA -0.865 55.151 56.100 -0.140 0.000 0.999 60 R CB 1.325 31.579 30.300 -0.077 0.000 1.114 60 R HN 0.320 nan 8.270 nan 0.000 0.493 61 I N 3.758 124.291 120.570 -0.061 0.000 2.337 61 I HA 0.066 4.236 4.170 -0.000 0.000 0.291 61 I C 0.469 176.571 176.117 -0.025 0.000 1.046 61 I CA -0.755 60.534 61.300 -0.018 0.000 1.324 61 I CB 0.977 38.994 38.000 0.029 0.000 1.409 61 I HN 0.472 nan 8.210 nan 0.000 0.494 62 L N 9.694 130.902 121.223 -0.024 0.000 2.503 62 L HA 0.050 4.390 4.340 -0.000 0.000 0.287 62 L C -1.626 175.234 176.870 -0.018 0.000 1.252 62 L CA -0.189 54.639 54.840 -0.019 0.000 0.835 62 L CB -0.005 42.050 42.059 -0.008 0.000 1.099 62 L HN 0.488 nan 8.230 nan 0.000 0.516 63 P HA 0.229 nan 4.420 nan 0.000 0.298 63 P C 0.135 177.424 177.300 -0.017 0.000 1.802 63 P CA -0.073 63.016 63.100 -0.017 0.000 1.331 63 P CB 0.957 32.649 31.700 -0.015 0.000 1.699 64 T N -1.326 113.219 114.554 -0.015 0.000 3.115 64 T HA 0.088 4.438 4.350 -0.000 0.000 0.256 64 T C 0.488 175.177 174.700 -0.019 0.000 0.970 64 T CA 0.421 62.512 62.100 -0.014 0.000 1.010 64 T CB 0.352 69.216 68.868 -0.007 0.000 1.151 64 T HN 0.305 nan 8.240 nan 0.000 0.479 65 D N -0.054 120.336 120.400 -0.017 0.000 2.494 65 D HA 0.421 5.061 4.640 -0.000 0.000 0.259 65 D C 0.457 176.724 176.300 -0.054 0.000 1.109 65 D CA -0.600 53.385 54.000 -0.025 0.000 1.040 65 D CB 1.774 42.578 40.800 0.008 0.000 1.175 65 D HN 0.203 nan 8.370 nan 0.000 0.584 66 G N -0.423 108.309 108.800 -0.112 0.000 3.434 66 G HA2 0.113 4.073 3.960 -0.000 0.000 0.258 66 G HA3 0.113 4.073 3.960 -0.000 0.000 0.258 66 G C 0.344 175.147 174.900 -0.162 0.000 1.128 66 G CA -0.338 44.663 45.100 -0.165 0.000 0.792 66 G HN 0.351 nan 8.290 nan 0.000 0.539 67 S N -0.046 115.622 115.700 -0.054 0.000 2.580 67 S HA 0.524 4.994 4.470 -0.000 0.000 0.266 67 S C 0.525 175.224 174.600 0.165 0.000 1.354 67 S CA 0.268 58.530 58.200 0.103 0.000 1.008 67 S CB 1.270 64.549 63.200 0.132 0.000 0.898 67 S HN 0.624 nan 8.310 nan 0.000 0.555 68 A N 0.896 123.857 122.820 0.235 0.000 2.380 68 A HA 0.673 4.993 4.320 -0.000 0.000 0.315 68 A C -0.551 176.851 177.584 -0.302 0.000 1.101 68 A CA -0.665 51.313 52.037 -0.098 0.000 0.771 68 A CB 1.077 19.905 19.000 -0.288 0.000 1.287 68 A HN 0.768 nan 8.150 nan 0.000 0.436 69 E N 1.012 120.954 120.200 -0.430 0.000 2.176 69 E HA 0.593 4.943 4.350 -0.000 0.000 0.267 69 E C -1.856 174.464 176.600 -0.466 0.000 0.893 69 E CA -0.290 55.930 56.400 -0.300 0.000 0.761 69 E CB 0.864 30.485 29.700 -0.131 0.000 1.133 69 E HN 0.477 nan 8.360 nan 0.000 0.409 70 F N 2.874 122.812 119.950 -0.020 0.000 2.495 70 F HA 0.297 4.824 4.527 -0.000 0.000 0.327 70 F C 0.333 176.104 175.800 -0.047 0.000 1.103 70 F CA -1.099 56.878 58.000 -0.039 0.000 0.949 70 F CB 1.435 40.399 39.000 -0.061 0.000 1.142 70 F HN 0.386 nan 8.300 nan 0.000 0.457 71 N N 2.387 121.174 118.700 0.144 0.000 2.500 71 N HA 0.297 5.037 4.740 -0.000 0.000 0.236 71 N C -1.419 174.118 175.510 0.045 0.000 1.022 71 N CA -0.247 52.840 53.050 0.063 0.000 0.935 71 N CB 0.834 39.346 38.487 0.041 0.000 1.147 71 N HN 0.343 nan 8.380 nan 0.000 0.512 72 V N 4.468 124.375 119.914 -0.012 0.000 2.387 72 V HA 0.111 4.231 4.120 -0.000 0.000 0.260 72 V C 0.605 176.671 176.094 -0.047 0.000 1.054 72 V CA -0.314 61.942 62.300 -0.073 0.000 0.967 72 V CB 0.055 31.767 31.823 -0.185 0.000 1.036 72 V HN 0.554 nan 8.190 nan 0.000 0.481 73 K N 6.567 126.976 120.400 0.016 0.000 2.250 73 K HA 0.327 4.647 4.320 -0.000 0.000 0.285 73 K C -0.267 176.428 176.600 0.159 0.000 1.097 73 K CA -0.100 56.241 56.287 0.090 0.000 0.913 73 K CB 0.335 32.869 32.500 0.057 0.000 1.179 73 K HN 0.801 nan 8.250 nan 0.000 0.462 74 Y N 0.279 120.537 120.300 -0.069 0.000 2.654 74 Y HA 0.655 5.205 4.550 -0.000 0.000 0.327 74 Y C -0.387 175.478 175.900 -0.058 0.000 1.122 74 Y CA -1.713 56.343 58.100 -0.072 0.000 1.227 74 Y CB 1.269 39.671 38.460 -0.096 0.000 1.370 74 Y HN 0.278 nan 8.280 nan 0.000 0.528 75 R N 1.435 121.859 120.500 -0.127 0.000 2.651 75 R HA 0.809 5.149 4.340 -0.000 0.000 0.278 75 R C -2.102 174.061 176.300 -0.228 0.000 1.010 75 R CA -0.512 55.451 56.100 -0.228 0.000 0.896 75 R CB 2.221 32.477 30.300 -0.074 0.000 1.211 75 R HN 1.115 nan 8.270 nan 0.000 0.456 76 A N 2.460 125.136 122.820 -0.241 0.000 2.557 76 A HA 0.530 4.850 4.320 -0.000 0.000 0.292 76 A C -1.593 175.981 177.584 -0.017 0.000 1.139 76 A CA -0.614 51.352 52.037 -0.119 0.000 0.665 76 A CB 1.721 20.621 19.000 -0.167 0.000 1.285 76 A HN 0.365 nan 8.150 nan 0.000 0.433 77 V N 1.340 121.289 119.914 0.058 0.000 2.406 77 V HA 0.515 4.635 4.120 -0.000 0.000 0.272 77 V C -0.025 176.176 176.094 0.180 0.000 1.043 77 V CA -0.003 62.386 62.300 0.148 0.000 0.915 77 V CB 0.832 32.763 31.823 0.179 0.000 0.988 77 V HN 1.110 nan 8.190 nan 0.000 0.466 78 V N 2.950 123.007 119.914 0.239 0.000 2.960 78 V HA 0.721 4.841 4.120 -0.000 0.000 0.315 78 V C -1.037 175.237 176.094 0.301 0.000 1.087 78 V CA -0.985 61.465 62.300 0.251 0.000 0.982 78 V CB 2.126 34.084 31.823 0.224 0.000 1.039 78 V HN 0.581 nan 8.190 nan 0.000 0.437 79 F N 2.316 122.262 119.950 -0.007 0.000 2.539 79 F HA 0.724 5.251 4.527 -0.000 0.000 0.328 79 F C -0.398 175.370 175.800 -0.053 0.000 1.148 79 F CA -1.033 56.816 58.000 -0.251 0.000 0.940 79 F CB 1.654 40.249 39.000 -0.675 0.000 1.194 79 F HN 0.744 nan 8.300 nan 0.000 0.438 80 K N 9.175 129.323 120.400 -0.419 0.000 2.616 80 K HA 0.461 4.781 4.320 -0.000 0.000 0.241 80 K C -2.941 173.239 176.600 -0.699 0.000 0.961 80 K CA -2.112 53.862 56.287 -0.523 0.000 0.942 80 K CB 1.658 33.953 32.500 -0.342 0.000 1.153 80 K HN 0.305 nan 8.250 nan 0.000 0.452 81 P HA 0.173 nan 4.420 nan 0.000 0.273 81 P C -0.865 176.169 177.300 -0.443 0.000 1.250 81 P CA -0.123 62.691 63.100 -0.475 0.000 0.793 81 P CB 0.611 32.071 31.700 -0.401 0.000 1.011 82 F N -1.916 117.976 119.950 -0.096 0.000 2.692 82 F HA 0.444 4.971 4.527 -0.000 0.000 0.320 82 F C 0.713 176.498 175.800 -0.026 0.000 1.123 82 F CA -1.053 56.919 58.000 -0.047 0.000 0.961 82 F CB 1.322 40.315 39.000 -0.011 0.000 1.383 82 F HN 0.141 nan 8.300 nan 0.000 0.483 83 K N 0.213 120.742 120.400 0.216 0.000 2.270 83 K HA 0.477 4.797 4.320 -0.000 0.000 0.276 83 K C 0.765 177.427 176.600 0.104 0.000 1.023 83 K CA 0.733 57.088 56.287 0.114 0.000 0.955 83 K CB 0.691 33.240 32.500 0.082 0.000 0.975 83 K HN 0.911 nan 8.250 nan 0.000 0.471 84 G N 2.427 111.269 108.800 0.070 0.000 2.153 84 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.252 84 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.252 84 G C -0.220 174.712 174.900 0.054 0.000 0.994 84 G CA 0.659 45.790 45.100 0.052 0.000 0.698 84 G HN 0.710 nan 8.290 nan 0.000 0.521 85 E N 0.323 120.572 120.200 0.081 0.000 2.115 85 E HA 0.497 4.847 4.350 -0.000 0.000 0.282 85 E C 0.120 176.765 176.600 0.075 0.000 0.987 85 E CA -0.796 55.654 56.400 0.084 0.000 0.797 85 E CB 1.135 30.920 29.700 0.142 0.000 1.086 85 E HN 0.099 nan 8.360 nan 0.000 0.397 86 V N 5.903 125.854 119.914 0.061 0.000 2.408 86 V HA 0.240 4.360 4.120 -0.000 0.000 0.267 86 V C -0.060 176.077 176.094 0.072 0.000 1.047 86 V CA -0.380 61.955 62.300 0.059 0.000 0.937 86 V CB 0.667 32.517 31.823 0.046 0.000 0.999 86 V HN 0.539 nan 8.190 nan 0.000 0.472 87 V N 1.918 121.880 119.914 0.081 0.000 2.686 87 V HA 0.758 4.878 4.120 -0.000 0.000 0.306 87 V C -1.138 175.002 176.094 0.077 0.000 1.065 87 V CA -0.999 61.358 62.300 0.095 0.000 0.894 87 V CB 2.174 34.083 31.823 0.143 0.000 1.004 87 V HN 0.781 nan 8.190 nan 0.000 0.424 88 D N 2.874 123.311 120.400 0.063 0.000 2.168 88 D HA 0.849 5.489 4.640 -0.000 0.000 0.246 88 D C 0.318 176.645 176.300 0.045 0.000 1.050 88 D CA -0.125 53.906 54.000 0.051 0.000 0.857 88 D CB 1.877 42.699 40.800 0.037 0.000 1.169 88 D HN 1.026 nan 8.370 nan 0.000 0.453 89 G N -0.176 108.651 108.800 0.046 0.000 2.911 89 G HA2 0.564 4.524 3.960 -0.000 0.000 0.299 89 G HA3 0.564 4.524 3.960 -0.000 0.000 0.299 89 G C -1.054 173.866 174.900 0.033 0.000 1.283 89 G CA -0.818 44.304 45.100 0.035 0.000 0.805 89 G HN 0.438 nan 8.290 nan 0.000 0.548 90 T N 0.337 114.910 114.554 0.031 0.000 2.875 90 T HA 0.522 4.872 4.350 -0.000 0.000 0.284 90 T C 0.397 175.127 174.700 0.049 0.000 0.995 90 T CA -0.240 61.877 62.100 0.027 0.000 1.060 90 T CB 1.762 70.641 68.868 0.019 0.000 0.967 90 T HN 0.363 nan 8.240 nan 0.000 0.476 91 V N 3.363 123.296 119.914 0.030 0.000 2.924 91 V HA 0.166 4.286 4.120 -0.000 0.000 0.305 91 V C 0.796 176.937 176.094 0.078 0.000 1.073 91 V CA 0.282 62.614 62.300 0.054 0.000 1.098 91 V CB 1.209 33.006 31.823 -0.044 0.000 1.000 91 V HN 0.824 nan 8.190 nan 0.000 0.484 92 V N 1.453 121.444 119.914 0.128 0.000 4.213 92 V HA 0.206 4.326 4.120 -0.000 0.000 0.179 92 V C 0.546 176.722 176.094 0.137 0.000 1.148 92 V CA 0.619 62.990 62.300 0.118 0.000 1.346 92 V CB 0.659 32.558 31.823 0.126 0.000 1.703 92 V HN 0.846 nan 8.190 nan 0.000 0.525 93 S N -0.055 115.754 115.700 0.182 0.000 2.722 93 S HA 0.691 5.161 4.470 -0.000 0.000 0.292 93 S C -0.621 174.140 174.600 0.268 0.000 1.135 93 S CA -0.407 57.908 58.200 0.191 0.000 1.003 93 S CB 1.865 65.165 63.200 0.167 0.000 1.067 93 S HN 0.846 nan 8.310 nan 0.000 0.546 94 C N 1.684 121.142 119.300 0.263 0.000 3.046 94 C HA 0.788 5.248 4.460 -0.000 0.000 0.388 94 C C -0.134 175.026 174.990 0.283 0.000 1.041 94 C CA 0.328 59.552 59.018 0.343 0.000 1.241 94 C CB 0.487 28.448 27.740 0.369 0.000 1.638 94 C HN 1.353 nan 8.230 nan 0.000 0.539 95 S N 3.737 119.582 115.700 0.242 0.000 3.081 95 S HA 0.489 4.959 4.470 -0.000 0.000 0.316 95 S C 0.694 175.089 174.600 -0.341 0.000 1.089 95 S CA 0.161 58.400 58.200 0.065 0.000 0.897 95 S CB 1.052 64.316 63.200 0.106 0.000 1.358 95 S HN 0.954 nan 8.310 nan 0.000 0.678 96 Q N -0.189 119.314 119.800 -0.495 0.000 2.187 96 Q HA 0.072 4.412 4.340 -0.000 0.000 0.199 96 Q C 1.422 177.089 176.000 -0.554 0.000 0.957 96 Q CA 1.109 56.374 55.803 -0.898 0.000 0.857 96 Q CB -0.621 27.810 28.738 -0.512 0.000 0.929 96 Q HN 0.773 nan 8.270 nan 0.000 0.453 97 H N 0.451 119.478 119.070 -0.072 0.000 2.529 97 H HA 0.309 4.865 4.556 -0.000 0.000 0.277 97 H C 0.897 176.283 175.328 0.097 0.000 0.999 97 H CA 1.140 57.227 56.048 0.064 0.000 1.256 97 H CB 0.710 30.562 29.762 0.149 0.000 1.402 97 H HN 0.452 nan 8.280 nan 0.000 0.566 98 G N 0.342 109.250 108.800 0.181 0.000 2.359 98 G HA2 0.222 4.182 3.960 -0.000 0.000 0.293 98 G HA3 0.222 4.182 3.960 -0.000 0.000 0.293 98 G C -1.678 173.217 174.900 -0.009 0.000 1.300 98 G CA -0.608 44.374 45.100 -0.196 0.000 0.888 98 G HN 0.167 nan 8.290 nan 0.000 0.541 99 F N -0.739 118.998 119.950 -0.355 0.000 2.546 99 F HA 0.890 5.417 4.527 -0.000 0.000 0.320 99 F C -0.309 175.490 175.800 -0.002 0.000 1.076 99 F CA -1.473 56.501 58.000 -0.044 0.000 0.928 99 F CB 2.289 41.216 39.000 -0.122 0.000 1.189 99 F HN 0.586 nan 8.300 nan 0.000 0.465 100 E N 2.738 123.245 120.200 0.511 0.000 2.113 100 E HA 0.545 4.894 4.350 -0.000 0.000 0.273 100 E C -1.348 175.462 176.600 0.349 0.000 0.924 100 E CA -0.723 55.973 56.400 0.494 0.000 0.764 100 E CB 1.586 31.584 29.700 0.497 0.000 1.104 100 E HN 0.680 nan 8.360 nan 0.000 0.406 101 V N 3.768 123.848 119.914 0.277 0.000 2.997 101 V HA 0.234 4.354 4.120 -0.000 0.000 0.311 101 V C -0.118 176.051 176.094 0.125 0.000 1.066 101 V CA -0.546 61.875 62.300 0.202 0.000 1.039 101 V CB 1.653 33.590 31.823 0.189 0.000 1.081 101 V HN 0.723 nan 8.190 nan 0.000 0.467 102 Q N 1.559 121.410 119.800 0.086 0.000 2.394 102 Q HA 0.480 4.820 4.340 -0.000 0.000 0.261 102 Q C -1.742 174.272 176.000 0.023 0.000 1.023 102 Q CA -0.367 55.465 55.803 0.048 0.000 0.720 102 Q CB 1.657 30.424 28.738 0.048 0.000 1.241 102 Q HN 0.606 nan 8.270 nan 0.000 0.483 103 V N 4.594 124.520 119.914 0.020 0.000 2.334 103 V HA 0.611 4.731 4.120 -0.000 0.000 0.267 103 V C 1.009 177.054 176.094 -0.082 0.000 1.040 103 V CA 0.540 62.851 62.300 0.018 0.000 0.866 103 V CB -0.005 31.877 31.823 0.098 0.000 1.019 103 V HN 1.036 nan 8.190 nan 0.000 0.468 104 G N 7.458 116.168 108.800 -0.149 0.000 2.539 104 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.256 104 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.256 104 G C -0.906 173.856 174.900 -0.231 0.000 1.233 104 G CA 0.158 45.074 45.100 -0.306 0.000 0.936 104 G HN 0.583 nan 8.290 nan 0.000 0.571 105 P HA 0.021 nan 4.420 nan 0.000 0.223 105 P C 1.164 178.344 177.300 -0.201 0.000 1.151 105 P CA 1.633 64.614 63.100 -0.199 0.000 0.787 105 P CB 0.127 31.676 31.700 -0.252 0.000 0.788 106 M N -0.175 119.253 119.600 -0.287 0.000 2.494 106 M HA 0.356 4.836 4.480 -0.000 0.000 0.300 106 M C -0.692 175.569 176.300 -0.065 0.000 1.189 106 M CA -0.437 54.769 55.300 -0.157 0.000 0.982 106 M CB 1.762 34.263 32.600 -0.166 0.000 1.534 106 M HN -0.337 nan 8.290 nan 0.000 0.488 107 K N 1.493 121.825 120.400 -0.114 0.000 2.259 107 K HA 0.712 5.032 4.320 -0.000 0.000 0.249 107 K C -1.647 174.701 176.600 -0.421 0.000 0.942 107 K CA -0.875 55.319 56.287 -0.154 0.000 0.816 107 K CB 2.605 35.091 32.500 -0.024 0.000 1.155 107 K HN 0.537 nan 8.250 nan 0.000 0.428 108 V N 2.502 122.311 119.914 -0.175 0.000 2.789 108 V HA 0.451 4.571 4.120 -0.000 0.000 0.311 108 V C -1.220 174.964 176.094 0.151 0.000 1.073 108 V CA -0.967 61.268 62.300 -0.109 0.000 0.921 108 V CB 1.654 33.462 31.823 -0.025 0.000 1.009 108 V HN 0.632 nan 8.190 nan 0.000 0.426 109 F N 3.646 123.653 119.950 0.095 0.000 2.495 109 F HA 0.767 5.294 4.527 -0.000 0.000 0.327 109 F C -0.362 175.371 175.800 -0.111 0.000 1.103 109 F CA -0.796 57.236 58.000 0.053 0.000 0.949 109 F CB 1.908 41.005 39.000 0.161 0.000 1.142 109 F HN 0.246 nan 8.300 nan 0.000 0.457 110 V N 4.509 123.723 119.914 -1.166 0.000 2.313 110 V HA 0.245 4.365 4.120 -0.000 0.000 0.278 110 V C 0.088 175.363 176.094 -1.365 0.000 1.017 110 V CA -0.768 60.865 62.300 -1.111 0.000 0.823 110 V CB 0.958 31.997 31.823 -1.307 0.000 1.010 110 V HN 0.829 nan 8.190 nan 0.000 0.443 111 T N 4.153 118.263 114.554 -0.740 0.000 2.737 111 T HA 0.214 4.564 4.350 -0.000 0.000 0.296 111 T C 1.179 175.722 174.700 -0.262 0.000 0.922 111 T CA -0.271 61.603 62.100 -0.377 0.000 1.079 111 T CB 0.377 69.254 68.868 0.016 0.000 0.892 111 T HN 0.797 nan 8.240 nan 0.000 0.514 112 K N 4.028 124.266 120.400 -0.270 0.000 2.413 112 K HA -0.315 4.005 4.320 -0.000 0.000 0.205 112 K C 1.408 177.832 176.600 -0.292 0.000 0.830 112 K CA 2.820 58.933 56.287 -0.291 0.000 0.991 112 K CB -1.071 31.173 32.500 -0.426 0.000 1.171 112 K HN 0.904 nan 8.250 nan 0.000 0.553 113 H N -0.754 118.302 119.070 -0.024 0.000 2.562 113 H HA 0.026 4.582 4.556 -0.000 0.000 0.272 113 H C 1.056 176.359 175.328 -0.041 0.000 1.019 113 H CA 0.914 56.955 56.048 -0.012 0.000 1.160 113 H CB 0.091 29.857 29.762 0.006 0.000 1.334 113 H HN 0.125 nan 8.280 nan 0.000 0.611 114 L N -0.167 121.042 121.223 -0.023 0.000 2.664 114 L HA 0.174 4.514 4.340 -0.000 0.000 0.233 114 L C 0.949 177.768 176.870 -0.084 0.000 1.113 114 L CA 0.336 55.141 54.840 -0.058 0.000 0.896 114 L CB 0.280 42.267 42.059 -0.119 0.000 1.163 114 L HN 0.088 nan 8.230 nan 0.000 0.497 115 M N -0.021 119.522 119.600 -0.094 0.000 2.082 115 M HA 0.312 4.792 4.480 -0.000 0.000 0.218 115 M C -2.027 174.272 176.300 -0.002 0.000 1.175 115 M CA -1.478 53.789 55.300 -0.055 0.000 0.985 115 M CB 0.135 32.703 32.600 -0.054 0.000 1.250 115 M HN -0.231 nan 8.290 nan 0.000 0.547 116 P HA 0.194 nan 4.420 nan 0.000 0.281 116 P C -1.052 176.273 177.300 0.042 0.000 1.281 116 P CA -0.258 62.859 63.100 0.029 0.000 0.811 116 P CB 0.822 32.539 31.700 0.029 0.000 1.154 117 Q N 0.007 119.830 119.800 0.039 0.000 2.204 117 Q HA -0.071 4.269 4.340 -0.000 0.000 0.198 117 Q C 1.519 177.549 176.000 0.049 0.000 0.946 117 Q CA 1.227 57.058 55.803 0.047 0.000 0.859 117 Q CB -0.263 28.500 28.738 0.041 0.000 0.946 117 Q HN 0.581 nan 8.270 nan 0.000 0.474 118 D N 0.769 121.193 120.400 0.040 0.000 2.351 118 D HA -0.120 4.520 4.640 -0.000 0.000 0.216 118 D C 0.563 176.894 176.300 0.052 0.000 0.968 118 D CA 0.302 54.324 54.000 0.037 0.000 0.899 118 D CB -0.007 40.807 40.800 0.025 0.000 0.907 118 D HN 0.105 nan 8.370 nan 0.000 0.514 119 L N 1.573 122.840 121.223 0.072 0.000 2.350 119 L HA 0.359 4.699 4.340 -0.000 0.000 0.275 119 L C 0.119 177.074 176.870 0.141 0.000 1.099 119 L CA -0.183 54.725 54.840 0.113 0.000 0.808 119 L CB 1.493 43.635 42.059 0.137 0.000 1.149 119 L HN 0.043 nan 8.230 nan 0.000 0.442 120 T N 1.671 116.317 114.554 0.154 0.000 2.762 120 T HA 0.594 4.944 4.350 -0.000 0.000 0.272 120 T C -0.802 174.006 174.700 0.179 0.000 0.982 120 T CA -0.538 61.643 62.100 0.135 0.000 1.013 120 T CB 1.014 69.907 68.868 0.043 0.000 1.309 120 T HN 0.433 nan 8.240 nan 0.000 0.572 121 F N 2.606 122.466 119.950 -0.150 0.000 2.445 121 F HA 0.570 5.097 4.527 -0.000 0.000 0.348 121 F C -0.475 175.101 175.800 -0.374 0.000 1.125 121 F CA -1.560 56.120 58.000 -0.533 0.000 0.983 121 F CB 0.835 39.479 39.000 -0.592 0.000 1.198 121 F HN 0.685 nan 8.300 nan 0.000 0.436 122 N N 4.705 122.878 118.700 -0.879 0.000 2.411 122 N HA 0.386 5.126 4.740 -0.000 0.000 0.259 122 N C 0.261 174.943 175.510 -1.379 0.000 1.103 122 N CA 0.587 53.154 53.050 -0.804 0.000 0.954 122 N CB 1.570 39.824 38.487 -0.389 0.000 1.085 122 N HN 0.743 nan 8.380 nan 0.000 0.485 123 A N 3.158 125.269 122.820 -1.181 0.000 1.901 123 A HA 0.210 4.530 4.320 -0.000 0.000 0.210 123 A C 1.611 178.984 177.584 -0.351 0.000 1.208 123 A CA 0.775 52.288 52.037 -0.874 0.000 0.644 123 A CB -0.869 17.844 19.000 -0.478 0.000 0.863 123 A HN 0.648 nan 8.150 nan 0.000 0.454 124 G N 1.146 109.784 108.800 -0.271 0.000 3.079 124 G HA2 0.225 4.185 3.960 -0.000 0.000 0.205 124 G HA3 0.225 4.185 3.960 -0.000 0.000 0.205 124 G C 0.739 175.561 174.900 -0.131 0.000 1.203 124 G CA 0.708 45.717 45.100 -0.152 0.000 0.929 124 G HN 0.659 nan 8.290 nan 0.000 0.498 125 S N -0.869 114.733 115.700 -0.163 0.000 2.671 125 S HA 0.489 4.959 4.470 -0.000 0.000 0.272 125 S C -0.080 174.494 174.600 -0.044 0.000 1.174 125 S CA -0.806 57.331 58.200 -0.106 0.000 1.004 125 S CB 1.569 64.692 63.200 -0.128 0.000 1.077 125 S HN 0.397 nan 8.310 nan 0.000 0.553 126 N N 0.420 119.109 118.700 -0.019 0.000 4.849 126 N HA 0.147 4.887 4.740 -0.000 0.000 0.165 126 N C -3.176 172.339 175.510 0.008 0.000 1.128 126 N CA -0.777 52.275 53.050 0.004 0.000 1.014 126 N CB 0.595 39.082 38.487 -0.000 0.000 1.597 126 N HN 0.694 nan 8.380 nan 0.000 0.955 127 P HA 0.300 nan 4.420 nan 0.000 0.271 127 P C -2.739 174.595 177.300 0.057 0.000 1.216 127 P CA -0.616 62.510 63.100 0.043 0.000 0.776 127 P CB -0.023 31.705 31.700 0.048 0.000 0.881 128 P HA -0.088 nan 4.420 nan 0.000 0.265 128 P C 0.044 177.448 177.300 0.173 0.000 1.167 128 P CA 0.964 64.145 63.100 0.135 0.000 0.760 128 P CB 0.229 32.070 31.700 0.236 0.000 0.783 129 S N 1.241 117.019 115.700 0.130 0.000 2.880 129 S HA 0.723 5.193 4.470 -0.000 0.000 0.308 129 S C -1.630 173.052 174.600 0.138 0.000 1.195 129 S CA -0.628 57.682 58.200 0.183 0.000 0.866 129 S CB 1.105 64.340 63.200 0.058 0.000 1.254 129 S HN 0.274 nan 8.310 nan 0.000 0.571 130 Y N 0.469 120.828 120.300 0.099 0.000 2.504 130 Y HA 0.549 5.099 4.550 -0.000 0.000 0.344 130 Y C -0.697 175.223 175.900 0.033 0.000 1.023 130 Y CA -0.593 57.584 58.100 0.128 0.000 1.020 130 Y CB 2.311 40.874 38.460 0.172 0.000 1.282 130 Y HN 0.673 nan 8.280 nan 0.000 0.454 131 Q N 1.386 121.254 119.800 0.113 0.000 2.353 131 Q HA 0.729 5.069 4.340 -0.000 0.000 0.268 131 Q C -1.017 175.022 176.000 0.066 0.000 1.045 131 Q CA -1.020 54.817 55.803 0.057 0.000 0.811 131 Q CB 2.984 31.719 28.738 -0.004 0.000 1.305 131 Q HN 0.558 nan 8.270 nan 0.000 0.447 132 S N -0.127 115.602 115.700 0.050 0.000 2.677 132 S HA 0.313 4.783 4.470 -0.000 0.000 0.304 132 S C 0.930 175.543 174.600 0.022 0.000 1.108 132 S CA -0.239 57.986 58.200 0.042 0.000 0.944 132 S CB 1.311 64.537 63.200 0.043 0.000 1.127 132 S HN 0.735 nan 8.310 nan 0.000 0.511 133 S N 1.774 117.484 115.700 0.017 0.000 2.380 133 S HA -0.202 4.268 4.470 -0.000 0.000 0.229 133 S C 1.460 176.064 174.600 0.007 0.000 1.043 133 S CA 1.774 59.980 58.200 0.009 0.000 1.038 133 S CB -0.609 62.595 63.200 0.007 0.000 0.872 133 S HN 0.848 nan 8.310 nan 0.000 0.456 134 E N 1.294 121.499 120.200 0.009 0.000 2.152 134 E HA 0.124 4.474 4.350 -0.000 0.000 0.195 134 E C -0.183 176.422 176.600 0.007 0.000 0.934 134 E CA 0.134 56.538 56.400 0.006 0.000 0.869 134 E CB -0.380 29.323 29.700 0.005 0.000 0.842 134 E HN 0.363 nan 8.360 nan 0.000 0.472 135 D N 1.112 121.519 120.400 0.013 0.000 2.383 135 D HA 0.367 5.007 4.640 -0.000 0.000 0.248 135 D C -0.389 175.922 176.300 0.017 0.000 1.170 135 D CA -0.416 53.591 54.000 0.012 0.000 0.977 135 D CB 2.395 43.204 40.800 0.014 0.000 1.120 135 D HN -0.117 nan 8.370 nan 0.000 0.481 136 V N 1.826 121.746 119.914 0.009 0.000 2.881 136 V HA 0.161 4.281 4.120 -0.000 0.000 0.254 136 V C -0.095 175.996 176.094 -0.005 0.000 0.880 136 V CA -0.447 61.862 62.300 0.014 0.000 0.926 136 V CB 0.746 32.570 31.823 0.002 0.000 1.033 136 V HN 0.379 nan 8.190 nan 0.000 0.501 137 I N 3.430 123.995 120.570 -0.008 0.000 2.474 137 I HA 0.610 4.780 4.170 -0.000 0.000 0.287 137 I C 0.561 176.631 176.117 -0.079 0.000 1.048 137 I CA 0.932 62.162 61.300 -0.117 0.000 1.383 137 I CB 1.542 39.367 38.000 -0.291 0.000 1.412 137 I HN 0.592 nan 8.210 nan 0.000 0.531 138 T N 5.065 119.546 114.554 -0.122 0.000 2.677 138 T HA 0.143 4.493 4.350 -0.000 0.000 0.305 138 T C 0.807 175.477 174.700 -0.049 0.000 1.569 138 T CA -0.691 61.383 62.100 -0.043 0.000 0.984 138 T CB 0.965 69.842 68.868 0.015 0.000 1.629 138 T HN 0.331 nan 8.240 nan 0.000 0.494 139 I N 0.874 121.450 120.570 0.011 0.000 3.128 139 I HA -0.366 3.804 4.170 -0.000 0.000 0.208 139 I C 1.536 177.657 176.117 0.007 0.000 0.807 139 I CA 2.292 63.607 61.300 0.025 0.000 1.159 139 I CB -0.521 37.499 38.000 0.034 0.000 0.912 139 I HN 0.744 nan 8.210 nan 0.000 0.348 140 K N -0.410 119.984 120.400 -0.010 0.000 2.412 140 K HA 0.141 4.461 4.320 -0.000 0.000 0.202 140 K C 0.576 177.158 176.600 -0.029 0.000 1.102 140 K CA 0.492 56.773 56.287 -0.010 0.000 1.027 140 K CB 0.274 32.772 32.500 -0.002 0.000 0.931 140 K HN 0.481 nan 8.250 nan 0.000 0.557 141 S N 2.405 118.072 115.700 -0.055 0.000 2.702 141 S HA -0.039 4.431 4.470 -0.000 0.000 0.314 141 S C 0.126 174.687 174.600 -0.064 0.000 1.244 141 S CA -0.108 58.050 58.200 -0.070 0.000 1.058 141 S CB 0.175 63.307 63.200 -0.112 0.000 0.783 141 S HN 0.146 nan 8.310 nan 0.000 0.503 142 R N 1.986 122.464 120.500 -0.037 0.000 2.594 142 R HA 0.540 4.880 4.340 -0.000 0.000 0.272 142 R C -0.160 176.128 176.300 -0.020 0.000 1.074 142 R CA -0.021 56.068 56.100 -0.019 0.000 1.105 142 R CB 0.297 30.591 30.300 -0.009 0.000 1.008 142 R HN 0.659 nan 8.270 nan 0.000 0.472 143 I N 1.262 121.836 120.570 0.006 0.000 2.722 143 I HA 0.294 4.464 4.170 -0.000 0.000 0.295 143 I C -0.406 175.742 176.117 0.052 0.000 1.161 143 I CA -0.864 60.452 61.300 0.028 0.000 1.032 143 I CB 2.583 40.615 38.000 0.054 0.000 1.244 143 I HN 0.430 nan 8.210 nan 0.000 0.421 144 R N 5.063 125.595 120.500 0.054 0.000 2.207 144 R HA 0.692 5.032 4.340 -0.000 0.000 0.334 144 R C -1.664 174.675 176.300 0.065 0.000 1.013 144 R CA -0.309 55.825 56.100 0.057 0.000 0.858 144 R CB 1.052 31.384 30.300 0.053 0.000 1.094 144 R HN 0.470 nan 8.270 nan 0.000 0.457 145 V N 4.567 124.519 119.914 0.064 0.000 2.680 145 V HA 0.334 4.454 4.120 -0.000 0.000 0.309 145 V C -0.403 175.719 176.094 0.046 0.000 1.052 145 V CA -0.915 61.417 62.300 0.053 0.000 0.908 145 V CB 1.858 33.710 31.823 0.048 0.000 1.001 145 V HN 0.683 nan 8.190 nan 0.000 0.431 146 K N 4.403 124.824 120.400 0.034 0.000 2.253 146 K HA 0.515 4.835 4.320 -0.000 0.000 0.277 146 K C -0.714 175.903 176.600 0.028 0.000 1.053 146 K CA -0.520 55.789 56.287 0.036 0.000 0.892 146 K CB 0.754 33.274 32.500 0.033 0.000 1.102 146 K HN 0.662 nan 8.250 nan 0.000 0.469 147 I N 5.563 126.157 120.570 0.040 0.000 2.389 147 I HA -0.020 4.150 4.170 -0.000 0.000 0.295 147 I C 1.217 177.356 176.117 0.037 0.000 1.117 147 I CA -0.263 61.059 61.300 0.036 0.000 1.317 147 I CB 0.801 38.827 38.000 0.044 0.000 1.431 147 I HN 0.684 nan 8.210 nan 0.000 0.521 148 E N 4.689 124.905 120.200 0.026 0.000 2.150 148 E HA 0.033 4.383 4.350 -0.000 0.000 0.193 148 E C 0.946 177.564 176.600 0.031 0.000 0.985 148 E CA 0.367 56.782 56.400 0.025 0.000 0.814 148 E CB 0.288 29.997 29.700 0.016 0.000 0.752 148 E HN 0.836 nan 8.360 nan 0.000 0.466 149 G N -0.616 108.205 108.800 0.034 0.000 2.655 149 G HA2 0.366 4.326 3.960 -0.000 0.000 0.296 149 G HA3 0.366 4.326 3.960 -0.000 0.000 0.296 149 G C -1.110 173.810 174.900 0.032 0.000 1.485 149 G CA -0.703 44.416 45.100 0.031 0.000 0.869 149 G HN 0.075 nan 8.290 nan 0.000 0.540 150 C N 0.283 119.589 119.300 0.011 0.000 2.529 150 C HA 0.805 5.265 4.460 -0.000 0.000 0.329 150 C C 0.016 175.009 174.990 0.005 0.000 1.194 150 C CA -0.669 58.350 59.018 0.002 0.000 1.779 150 C CB 0.773 28.477 27.740 -0.060 0.000 2.322 150 C HN 0.630 nan 8.230 nan 0.000 0.500 151 I N 2.318 122.905 120.570 0.029 0.000 2.537 151 I HA 0.223 4.393 4.170 -0.000 0.000 0.276 151 I C 0.580 176.707 176.117 0.018 0.000 1.063 151 I CA 0.207 61.519 61.300 0.021 0.000 1.144 151 I CB 0.786 38.808 38.000 0.037 0.000 1.252 151 I HN 0.757 nan 8.210 nan 0.000 0.480 152 S N 4.578 120.267 115.700 -0.018 0.000 2.573 152 S HA 0.328 4.798 4.470 -0.000 0.000 0.277 152 S C -0.223 174.368 174.600 -0.015 0.000 1.346 152 S CA -0.250 57.935 58.200 -0.025 0.000 1.034 152 S CB 1.338 64.501 63.200 -0.061 0.000 0.879 152 S HN 0.740 nan 8.310 nan 0.000 0.528 153 Q N 1.936 121.727 119.800 -0.015 0.000 2.597 153 Q HA 0.349 4.689 4.340 -0.000 0.000 0.227 153 Q C -0.140 175.844 176.000 -0.027 0.000 0.803 153 Q CA -0.308 55.486 55.803 -0.016 0.000 1.030 153 Q CB 0.500 29.239 28.738 0.002 0.000 1.559 153 Q HN 0.810 nan 8.270 nan 0.000 0.481 154 V N 1.781 121.673 119.914 -0.036 0.000 0.681 154 V HA -0.456 3.664 4.120 -0.000 0.000 0.092 154 V C 0.682 176.734 176.094 -0.069 0.000 0.937 154 V CA 2.455 64.730 62.300 -0.043 0.000 3.130 154 V CB -1.795 30.009 31.823 -0.032 0.000 0.280 154 V HN 1.085 nan 8.190 nan 0.000 0.237 155 S N 0.606 116.259 115.700 -0.079 0.000 2.581 155 S HA 0.681 5.151 4.470 -0.000 0.000 0.245 155 S C -0.270 174.202 174.600 -0.214 0.000 1.115 155 S CA 0.604 58.721 58.200 -0.138 0.000 1.093 155 S CB 0.721 63.866 63.200 -0.092 0.000 0.853 155 S HN 2.264 nan 8.310 nan 0.000 0.479 156 S N 0.322 115.915 115.700 -0.178 0.000 2.656 156 S HA 0.666 5.136 4.470 -0.000 0.000 0.265 156 S C -1.827 172.818 174.600 0.076 0.000 1.110 156 S CA -1.086 57.062 58.200 -0.086 0.000 0.821 156 S CB 0.304 63.582 63.200 0.129 0.000 1.099 156 S HN 0.342 nan 8.310 nan 0.000 0.471 157 I N 2.183 122.932 120.570 0.299 0.000 2.512 157 I HA 0.440 4.610 4.170 -0.000 0.000 0.287 157 I C -0.746 175.468 176.117 0.161 0.000 1.069 157 I CA -0.454 60.955 61.300 0.181 0.000 1.056 157 I CB 1.968 40.059 38.000 0.152 0.000 1.229 157 I HN 0.737 nan 8.210 nan 0.000 0.429 158 H N 4.860 123.965 119.070 0.058 0.000 2.616 158 H HA 0.889 5.445 4.556 -0.000 0.000 0.353 158 H C -1.248 174.099 175.328 0.031 0.000 1.170 158 H CA -0.354 55.726 56.048 0.053 0.000 1.212 158 H CB 2.328 32.113 29.762 0.039 0.000 1.653 158 H HN 0.755 nan 8.280 nan 0.000 0.537 159 A N 2.880 125.761 122.820 0.102 0.000 2.567 159 A HA 0.629 4.949 4.320 -0.000 0.000 0.289 159 A C -1.479 176.237 177.584 0.220 0.000 1.177 159 A CA -0.623 51.497 52.037 0.140 0.000 0.694 159 A CB 1.333 20.340 19.000 0.011 0.000 1.292 159 A HN 0.533 nan 8.150 nan 0.000 0.425 160 I N 0.152 120.806 120.570 0.140 0.000 2.533 160 I HA 0.624 4.794 4.170 -0.000 0.000 0.290 160 I C 0.471 176.611 176.117 0.038 0.000 1.056 160 I CA -0.411 60.965 61.300 0.126 0.000 1.057 160 I CB 2.396 40.475 38.000 0.132 0.000 1.240 160 I HN 0.857 nan 8.210 nan 0.000 0.423 161 G N 2.848 111.637 108.800 -0.019 0.000 2.818 161 G HA2 0.809 4.769 3.960 -0.000 0.000 0.286 161 G HA3 0.809 4.769 3.960 -0.000 0.000 0.286 161 G C -1.108 173.733 174.900 -0.099 0.000 1.364 161 G CA -0.485 44.591 45.100 -0.040 0.000 0.938 161 G HN 0.625 nan 8.290 nan 0.000 0.490 162 S N -1.775 113.886 115.700 -0.065 0.000 2.740 162 S HA 0.714 5.184 4.470 -0.000 0.000 0.300 162 S C 0.090 174.665 174.600 -0.042 0.000 1.147 162 S CA -0.411 57.742 58.200 -0.078 0.000 0.871 162 S CB 1.626 64.801 63.200 -0.041 0.000 1.173 162 S HN 1.343 nan 8.310 nan 0.000 0.510 163 I N -3.300 117.251 120.570 -0.031 0.000 3.768 163 I HA 0.474 4.644 4.170 -0.000 0.000 0.328 163 I C 0.623 176.744 176.117 0.006 0.000 1.413 163 I CA -0.436 60.869 61.300 0.008 0.000 1.003 163 I CB 0.078 38.103 38.000 0.041 0.000 1.727 163 I HN 0.612 nan 8.210 nan 0.000 0.657 164 K N 1.538 121.936 120.400 -0.003 0.000 2.400 164 K HA 0.178 4.498 4.320 -0.000 0.000 0.194 164 K C 0.734 177.334 176.600 -0.000 0.000 1.033 164 K CA 0.369 56.656 56.287 -0.000 0.000 1.021 164 K CB 0.473 32.973 32.500 0.000 0.000 0.808 164 K HN 0.349 nan 8.250 nan 0.000 0.505 165 E N 1.019 121.223 120.200 0.006 0.000 2.622 165 E HA 0.065 4.415 4.350 -0.000 0.000 0.255 165 E C -0.407 176.190 176.600 -0.006 0.000 1.313 165 E CA -0.249 56.156 56.400 0.008 0.000 1.011 165 E CB 0.284 30.000 29.700 0.028 0.000 1.173 165 E HN 0.140 nan 8.360 nan 0.000 0.601 166 D N -0.738 119.649 120.400 -0.022 0.000 2.348 166 D HA 0.107 4.747 4.640 -0.000 0.000 0.249 166 D C 0.006 176.307 176.300 0.002 0.000 1.110 166 D CA -0.227 53.700 54.000 -0.122 0.000 0.967 166 D CB 0.477 41.109 40.800 -0.281 0.000 1.139 166 D HN 0.462 nan 8.370 nan 0.000 0.466 167 Y N -1.554 118.752 120.300 0.009 0.000 4.538 167 Y HA -0.276 4.274 4.550 -0.000 0.000 0.225 167 Y C 0.156 176.062 175.900 0.011 0.000 1.074 167 Y CA -0.024 58.082 58.100 0.009 0.000 1.942 167 Y CB -1.375 37.089 38.460 0.007 0.000 1.618 167 Y HN 0.235 nan 8.280 nan 0.000 0.642 168 L N -0.936 120.354 121.223 0.111 0.000 2.301 168 L HA 0.888 5.228 4.340 -0.000 0.000 0.264 168 L C 0.783 177.686 176.870 0.055 0.000 1.016 168 L CA -0.110 54.778 54.840 0.080 0.000 0.821 168 L CB 2.157 44.252 42.059 0.061 0.000 1.346 168 L HN 0.231 nan 8.230 nan 0.000 0.429 169 G N 0.434 109.268 108.800 0.057 0.000 2.297 169 G HA2 0.194 4.154 3.960 -0.000 0.000 0.209 169 G HA3 0.194 4.154 3.960 -0.000 0.000 0.209 169 G C -1.059 173.864 174.900 0.039 0.000 1.267 169 G CA -0.224 44.906 45.100 0.050 0.000 1.127 169 G HN 0.898 nan 8.290 nan 0.000 0.498 170 A N -0.437 122.392 122.820 0.016 0.000 2.280 170 A HA 0.897 5.217 4.320 -0.000 0.000 0.268 170 A C 0.643 178.233 177.584 0.010 0.000 1.111 170 A CA 0.666 52.700 52.037 -0.005 0.000 0.814 170 A CB -0.086 18.897 19.000 -0.028 0.000 1.093 170 A HN 2.020 nan 8.150 nan 0.000 0.498 171 I N 0.000 120.571 120.570 0.002 0.000 2.984 171 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 171 I CA 0.000 61.306 61.300 0.010 0.000 1.566 171 I CB 0.000 38.009 38.000 0.015 0.000 1.214 171 I HN 0.000 nan 8.210 nan 0.000 0.494