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 3d53_1_C DATA FIRST_RESID 2 DATA SEQUENCE FIKKIKAKAN NNEINVIIEI PMNSGPIKYE FDKESGALFV DRFMQTTMSY DATA SEQUENCE PCNYGFIPDT LSNDGDPVDV LVVAHHPVVP GSVIKCRAIG VLMMEDESGL DATA SEQUENCE DEKIIAVPTS KLDITFDHIK ELDDLCEMLK KRIVHFFEHY KDLEKGKWVK DATA SEQUENCE VTGWGDKVKA ETLIKEGIDR N 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 2 F HA 0.000 nan 4.527 nan 0.000 0.279 2 F C 0.000 175.735 175.800 -0.108 0.000 0.967 2 F CA 0.000 57.953 58.000 -0.079 0.000 1.383 2 F CB 0.000 38.948 39.000 -0.087 0.000 1.145 3 I N 2.711 122.898 120.570 -0.639 0.000 2.300 3 I HA -0.249 3.921 4.170 -0.000 0.000 0.252 3 I C 1.860 177.905 176.117 -0.120 0.000 1.119 3 I CA 1.655 62.724 61.300 -0.385 0.000 1.384 3 I CB -0.415 37.326 38.000 -0.431 0.000 1.062 3 I HN 0.184 nan 8.210 nan 0.000 0.426 4 K N 0.743 121.082 120.400 -0.102 0.000 2.459 4 K HA 0.010 4.330 4.320 -0.000 0.000 0.193 4 K C 1.214 177.807 176.600 -0.013 0.000 1.030 4 K CA 0.602 56.863 56.287 -0.043 0.000 1.026 4 K CB 0.092 32.566 32.500 -0.044 0.000 0.809 4 K HN 0.332 nan 8.250 nan 0.000 0.504 5 K N 0.445 120.848 120.400 0.005 0.000 2.438 5 K HA 0.300 4.620 4.320 -0.000 0.000 0.205 5 K C -0.123 176.489 176.600 0.020 0.000 1.033 5 K CA -0.066 56.232 56.287 0.019 0.000 1.089 5 K CB 0.720 33.242 32.500 0.036 0.000 0.857 5 K HN -0.036 nan 8.250 nan 0.000 0.522 6 I N 1.568 122.148 120.570 0.015 0.000 2.404 6 I HA 0.205 4.375 4.170 -0.000 0.000 0.293 6 I C -0.083 176.029 176.117 -0.007 0.000 0.992 6 I CA -0.947 60.354 61.300 0.002 0.000 1.149 6 I CB 1.588 39.587 38.000 -0.002 0.000 1.315 6 I HN -0.142 nan 8.210 nan 0.000 0.446 7 K N 3.423 123.816 120.400 -0.012 0.000 2.258 7 K HA 0.301 4.621 4.320 -0.000 0.000 0.264 7 K C 0.959 177.548 176.600 -0.018 0.000 1.007 7 K CA -0.135 56.145 56.287 -0.012 0.000 0.941 7 K CB 1.131 33.624 32.500 -0.013 0.000 0.966 7 K HN 0.777 nan 8.250 nan 0.000 0.480 8 A N 3.342 126.155 122.820 -0.011 0.000 1.898 8 A HA -0.118 4.202 4.320 -0.000 0.000 0.216 8 A C 0.267 177.838 177.584 -0.022 0.000 1.181 8 A CA 1.377 53.406 52.037 -0.013 0.000 0.620 8 A CB 0.025 19.024 19.000 -0.001 0.000 0.819 8 A HN 0.630 nan 8.150 nan 0.000 0.442 9 K N -1.540 118.849 120.400 -0.018 0.000 2.426 9 K HA 0.590 4.910 4.320 -0.000 0.000 0.254 9 K C 0.508 177.096 176.600 -0.019 0.000 0.936 9 K CA 0.140 56.415 56.287 -0.020 0.000 0.801 9 K CB 1.986 34.478 32.500 -0.014 0.000 1.139 9 K HN 0.128 nan 8.250 nan 0.000 0.424 10 A N 3.273 126.080 122.820 -0.023 0.000 1.897 10 A HA -0.074 4.246 4.320 -0.000 0.000 0.215 10 A C 0.673 178.247 177.584 -0.017 0.000 1.181 10 A CA 1.248 53.272 52.037 -0.021 0.000 0.620 10 A CB -0.336 18.649 19.000 -0.025 0.000 0.821 10 A HN 0.915 nan 8.150 nan 0.000 0.443 11 N N -2.827 115.863 118.700 -0.016 0.000 3.204 11 N HA 0.082 4.822 4.740 -0.000 0.000 0.285 11 N C 0.163 175.666 175.510 -0.011 0.000 1.536 11 N CA -0.063 52.980 53.050 -0.013 0.000 0.832 11 N CB 0.516 38.996 38.487 -0.012 0.000 1.645 11 N HN 0.016 nan 8.380 nan 0.000 0.586 12 N N 0.002 118.697 118.700 -0.009 0.000 2.149 12 N HA -0.195 4.545 4.740 -0.000 0.000 0.188 12 N C 0.745 176.251 175.510 -0.007 0.000 1.019 12 N CA 1.515 54.561 53.050 -0.007 0.000 0.857 12 N CB -0.138 38.346 38.487 -0.004 0.000 0.997 12 N HN 0.588 nan 8.380 nan 0.000 0.426 13 N N -0.395 118.300 118.700 -0.009 0.000 2.251 13 N HA -0.031 4.709 4.740 -0.000 0.000 0.217 13 N C -0.968 174.533 175.510 -0.015 0.000 1.124 13 N CA 0.042 53.087 53.050 -0.009 0.000 0.843 13 N CB 0.283 38.766 38.487 -0.007 0.000 1.024 13 N HN 0.256 nan 8.380 nan 0.000 0.501 14 E N 1.419 121.608 120.200 -0.018 0.000 2.266 14 E HA 0.269 4.619 4.350 -0.000 0.000 0.268 14 E C -0.959 175.624 176.600 -0.029 0.000 0.879 14 E CA -0.641 55.744 56.400 -0.026 0.000 0.762 14 E CB 2.117 31.801 29.700 -0.027 0.000 1.199 14 E HN 0.261 nan 8.360 nan 0.000 0.422 15 I N 0.981 121.528 120.570 -0.038 0.000 2.474 15 I HA 0.521 4.691 4.170 -0.000 0.000 0.294 15 I C -0.281 175.800 176.117 -0.060 0.000 1.005 15 I CA -1.089 60.184 61.300 -0.043 0.000 1.113 15 I CB 1.667 39.642 38.000 -0.041 0.000 1.289 15 I HN 0.114 nan 8.210 nan 0.000 0.436 16 N N 4.707 123.368 118.700 -0.065 0.000 2.458 16 N HA 0.386 5.126 4.740 -0.000 0.000 0.270 16 N C -0.837 174.599 175.510 -0.122 0.000 1.102 16 N CA -0.250 52.749 53.050 -0.086 0.000 0.967 16 N CB 2.229 40.669 38.487 -0.079 0.000 1.078 16 N HN 0.452 nan 8.380 nan 0.000 0.471 17 V N 3.962 123.789 119.914 -0.145 0.000 2.407 17 V HA 0.392 4.512 4.120 -0.000 0.000 0.291 17 V C 0.458 176.407 176.094 -0.243 0.000 1.018 17 V CA -0.722 61.459 62.300 -0.199 0.000 0.842 17 V CB 1.281 33.011 31.823 -0.155 0.000 0.996 17 V HN 0.485 nan 8.190 nan 0.000 0.426 18 I N 5.808 126.125 120.570 -0.423 0.000 2.352 18 I HA 0.257 4.427 4.170 -0.000 0.000 0.290 18 I C -0.213 175.742 176.117 -0.270 0.000 1.036 18 I CA -0.207 60.847 61.300 -0.410 0.000 1.336 18 I CB 0.830 38.376 38.000 -0.757 0.000 1.407 18 I HN 0.357 nan 8.210 nan 0.000 0.497 19 I N 7.142 127.681 120.570 -0.052 0.000 2.371 19 I HA 0.127 4.297 4.170 -0.000 0.000 0.290 19 I C 1.096 177.317 176.117 0.173 0.000 1.028 19 I CA 0.319 61.636 61.300 0.029 0.000 1.345 19 I CB 1.024 39.031 38.000 0.011 0.000 1.407 19 I HN 0.713 nan 8.210 nan 0.000 0.501 20 E N 5.023 125.337 120.200 0.189 0.000 2.206 20 E HA 0.252 4.602 4.350 -0.000 0.000 0.195 20 E C -0.237 176.438 176.600 0.126 0.000 0.935 20 E CA 0.567 57.088 56.400 0.201 0.000 0.875 20 E CB 0.601 30.497 29.700 0.327 0.000 0.841 20 E HN 0.469 nan 8.360 nan 0.000 0.477 21 I N 2.189 122.821 120.570 0.103 0.000 2.439 21 I HA 0.285 4.455 4.170 -0.000 0.000 0.285 21 I C -2.615 173.488 176.117 -0.023 0.000 1.021 21 I CA -2.688 58.597 61.300 -0.025 0.000 1.091 21 I CB 1.967 39.695 38.000 -0.454 0.000 1.242 21 I HN -0.222 nan 8.210 nan 0.000 0.439 22 P HA 0.173 nan 4.420 nan 0.000 0.274 22 P C -0.376 176.948 177.300 0.039 0.000 1.231 22 P CA -0.595 62.526 63.100 0.035 0.000 0.790 22 P CB 0.498 32.226 31.700 0.048 0.000 0.951 23 M N 0.375 120.007 119.600 0.052 0.000 2.252 23 M HA 0.151 4.631 4.480 -0.000 0.000 0.333 23 M C 0.074 176.404 176.300 0.050 0.000 1.111 23 M CA 0.381 55.711 55.300 0.050 0.000 1.140 23 M CB -0.309 32.314 32.600 0.039 0.000 1.538 23 M HN 0.221 nan 8.290 nan 0.000 0.448 24 N N 1.205 119.928 118.700 0.038 0.000 2.714 24 N HA -0.148 4.592 4.740 -0.000 0.000 0.252 24 N C -0.489 175.059 175.510 0.064 0.000 1.014 24 N CA 1.253 54.330 53.050 0.045 0.000 0.735 24 N CB -1.410 37.102 38.487 0.041 0.000 0.924 24 N HN 0.902 nan 8.380 nan 0.000 0.540 25 S N -1.569 114.178 115.700 0.077 0.000 2.457 25 S HA 0.560 5.030 4.470 -0.000 0.000 0.237 25 S C 0.999 175.650 174.600 0.086 0.000 1.213 25 S CA 0.321 58.570 58.200 0.081 0.000 1.218 25 S CB 0.952 64.204 63.200 0.086 0.000 0.922 25 S HN 0.979 nan 8.310 nan 0.000 0.488 26 G N 3.156 112.008 108.800 0.086 0.000 2.645 26 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.239 26 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.239 26 G C -2.248 172.710 174.900 0.097 0.000 1.331 26 G CA -0.178 44.974 45.100 0.087 0.000 0.890 26 G HN 0.408 nan 8.290 nan 0.000 0.572 27 P HA 0.288 nan 4.420 nan 0.000 0.261 27 P C 0.481 177.780 177.300 -0.002 0.000 1.268 27 P CA 0.051 63.205 63.100 0.089 0.000 0.833 27 P CB 0.204 31.974 31.700 0.117 0.000 1.231 28 I N 1.021 121.517 120.570 -0.123 0.000 2.396 28 I HA 0.210 4.380 4.170 -0.000 0.000 0.289 28 I C 0.759 176.615 176.117 -0.435 0.000 1.056 28 I CA -0.676 60.361 61.300 -0.439 0.000 1.365 28 I CB 0.326 37.914 38.000 -0.686 0.000 1.407 28 I HN -0.084 nan 8.210 nan 0.000 0.509 29 K N 6.998 127.157 120.400 -0.401 0.000 2.263 29 K HA 0.377 4.697 4.320 -0.000 0.000 0.272 29 K C -1.428 174.965 176.600 -0.345 0.000 1.033 29 K CA -0.421 55.726 56.287 -0.234 0.000 0.884 29 K CB 0.753 33.267 32.500 0.023 0.000 1.107 29 K HN 0.300 nan 8.250 nan 0.000 0.460 30 Y N 1.710 121.959 120.300 -0.085 0.000 2.419 30 Y HA 0.367 4.916 4.550 -0.001 0.000 0.328 30 Y C -0.074 175.813 175.900 -0.021 0.000 1.162 30 Y CA -0.649 57.399 58.100 -0.086 0.000 1.174 30 Y CB 1.781 40.153 38.460 -0.147 0.000 1.228 30 Y HN 0.574 nan 8.280 nan 0.000 0.473 31 E N 1.292 121.587 120.200 0.159 0.000 2.321 31 E HA 0.343 4.693 4.350 -0.000 0.000 0.281 31 E C -1.841 174.813 176.600 0.090 0.000 0.910 31 E CA -0.706 55.779 56.400 0.141 0.000 0.770 31 E CB 1.078 30.857 29.700 0.132 0.000 1.225 31 E HN 0.434 nan 8.360 nan 0.000 0.417 32 F N 2.501 122.567 119.950 0.194 0.000 2.543 32 F HA 0.075 4.601 4.527 -0.000 0.000 0.375 32 F C 0.817 176.644 175.800 0.046 0.000 1.075 32 F CA 0.236 58.326 58.000 0.150 0.000 1.225 32 F CB 0.450 39.566 39.000 0.194 0.000 1.099 32 F HN 0.394 nan 8.300 nan 0.000 0.561 33 D N 3.256 123.828 120.400 0.286 0.000 2.339 33 D HA 0.089 4.729 4.640 -0.000 0.000 0.256 33 D C 0.841 177.192 176.300 0.085 0.000 1.214 33 D CA -0.071 53.988 54.000 0.098 0.000 0.877 33 D CB 1.040 41.882 40.800 0.070 0.000 1.111 33 D HN 0.270 nan 8.370 nan 0.000 0.478 34 K N 2.156 122.546 120.400 -0.017 0.000 2.211 34 K HA -0.052 4.268 4.320 -0.000 0.000 0.203 34 K C 1.487 178.066 176.600 -0.035 0.000 1.050 34 K CA 1.036 57.291 56.287 -0.053 0.000 0.945 34 K CB 0.143 32.580 32.500 -0.105 0.000 0.732 34 K HN 0.537 nan 8.250 nan 0.000 0.451 35 E N -0.578 119.608 120.200 -0.024 0.000 2.076 35 E HA -0.080 4.270 4.350 -0.000 0.000 0.190 35 E C 1.751 178.360 176.600 0.015 0.000 0.979 35 E CA 1.446 57.838 56.400 -0.014 0.000 0.807 35 E CB 0.105 29.792 29.700 -0.022 0.000 0.761 35 E HN 0.358 nan 8.360 nan 0.000 0.454 36 S N -0.947 114.786 115.700 0.056 0.000 2.470 36 S HA 0.181 4.651 4.470 -0.000 0.000 0.222 36 S C 1.760 176.408 174.600 0.080 0.000 1.024 36 S CA 0.472 58.727 58.200 0.092 0.000 0.931 36 S CB 0.646 63.953 63.200 0.178 0.000 0.791 36 S HN 0.345 nan 8.310 nan 0.000 0.513 37 G N 1.274 110.123 108.800 0.081 0.000 2.162 37 G HA2 -0.123 3.837 3.960 -0.000 0.000 0.260 37 G HA3 -0.123 3.837 3.960 -0.000 0.000 0.260 37 G C 0.232 175.254 174.900 0.203 0.000 0.976 37 G CA 0.089 45.203 45.100 0.025 0.000 0.655 37 G HN 1.260 nan 8.290 nan 0.000 0.533 38 A N -0.461 122.531 122.820 0.287 0.000 2.316 38 A HA 0.768 5.088 4.320 -0.000 0.000 0.284 38 A C 0.154 177.924 177.584 0.310 0.000 1.115 38 A CA -0.234 51.969 52.037 0.276 0.000 0.812 38 A CB 1.025 20.118 19.000 0.155 0.000 1.064 38 A HN 1.329 nan 8.150 nan 0.000 0.489 39 L N 2.389 123.607 121.223 -0.008 0.000 2.261 39 L HA 0.537 4.876 4.340 -0.000 0.000 0.289 39 L C -1.200 175.597 176.870 -0.121 0.000 1.059 39 L CA 0.151 54.785 54.840 -0.342 0.000 0.816 39 L CB -0.464 41.206 42.059 -0.648 0.000 1.191 39 L HN 0.527 nan 8.230 nan 0.000 0.431 40 F N 3.761 123.669 119.950 -0.070 0.000 2.397 40 F HA 0.420 4.947 4.527 -0.000 0.000 0.331 40 F C 0.302 176.139 175.800 0.062 0.000 1.090 40 F CA -0.468 57.539 58.000 0.012 0.000 1.065 40 F CB 1.464 40.470 39.000 0.010 0.000 1.184 40 F HN 0.057 nan 8.300 nan 0.000 0.499 41 V N 3.044 123.061 119.914 0.172 0.000 2.521 41 V HA -0.012 4.108 4.120 -0.000 0.000 0.286 41 V C 0.429 176.536 176.094 0.021 0.000 1.034 41 V CA 0.218 62.496 62.300 -0.036 0.000 1.045 41 V CB 1.054 32.745 31.823 -0.220 0.000 0.974 41 V HN 0.765 nan 8.190 nan 0.000 0.480 42 D N 3.060 123.426 120.400 -0.057 0.000 2.323 42 D HA 0.120 4.760 4.640 -0.000 0.000 0.218 42 D C 0.853 177.143 176.300 -0.017 0.000 0.973 42 D CA 0.525 54.525 54.000 0.001 0.000 0.890 42 D CB 0.490 41.299 40.800 0.014 0.000 1.011 42 D HN 0.552 nan 8.370 nan 0.000 0.499 43 R N -1.003 119.438 120.500 -0.098 0.000 2.633 43 R HA 0.247 4.587 4.340 -0.000 0.000 0.255 43 R C -1.803 174.412 176.300 -0.141 0.000 1.106 43 R CA -0.453 55.629 56.100 -0.030 0.000 0.959 43 R CB 0.380 30.683 30.300 0.005 0.000 1.259 43 R HN -0.203 nan 8.270 nan 0.000 0.453 44 F N 4.963 124.892 119.950 -0.034 0.000 2.375 44 F HA 0.384 4.910 4.527 -0.001 0.000 0.362 44 F C 0.698 176.492 175.800 -0.009 0.000 1.129 44 F CA -0.448 57.534 58.000 -0.030 0.000 1.154 44 F CB 1.012 39.999 39.000 -0.022 0.000 1.205 44 F HN 0.228 nan 8.300 nan 0.000 0.513 45 M N 3.435 123.112 119.600 0.129 0.000 2.249 45 M HA 0.021 4.501 4.480 -0.000 0.000 0.340 45 M C 1.028 177.384 176.300 0.093 0.000 1.166 45 M CA 0.293 55.652 55.300 0.098 0.000 1.115 45 M CB 0.651 33.319 32.600 0.114 0.000 1.606 45 M HN 0.563 nan 8.290 nan 0.000 0.448 46 Q N 0.550 120.382 119.800 0.052 0.000 2.319 46 Q HA 0.088 4.428 4.340 -0.000 0.000 0.209 46 Q C 0.835 176.853 176.000 0.029 0.000 0.884 46 Q CA 0.369 56.195 55.803 0.039 0.000 0.938 46 Q CB 0.146 28.896 28.738 0.019 0.000 1.098 46 Q HN 0.909 nan 8.270 nan 0.000 0.517 47 T N -1.126 113.445 114.554 0.028 0.000 2.771 47 T HA 0.162 4.512 4.350 -0.000 0.000 0.290 47 T C 1.279 176.011 174.700 0.053 0.000 1.005 47 T CA 0.180 62.298 62.100 0.029 0.000 0.944 47 T CB 0.873 69.749 68.868 0.013 0.000 1.147 47 T HN 0.138 nan 8.240 nan 0.000 0.534 48 T N -2.074 112.514 114.554 0.056 0.000 3.122 48 T HA 0.339 4.689 4.350 -0.000 0.000 0.250 48 T C 0.623 175.380 174.700 0.094 0.000 1.067 48 T CA -0.443 61.698 62.100 0.068 0.000 0.966 48 T CB -0.601 68.299 68.868 0.054 0.000 1.002 48 T HN 0.530 nan 8.240 nan 0.000 0.542 49 M N 1.709 121.380 119.600 0.119 0.000 2.288 49 M HA 0.506 4.986 4.480 -0.000 0.000 0.334 49 M C -0.164 176.278 176.300 0.237 0.000 1.150 49 M CA -0.314 55.098 55.300 0.188 0.000 1.118 49 M CB 1.429 34.146 32.600 0.196 0.000 1.501 49 M HN 0.010 nan 8.290 nan 0.000 0.462 50 S N -0.175 115.651 115.700 0.210 0.000 2.634 50 S HA 0.543 5.013 4.470 -0.000 0.000 0.296 50 S C -1.277 173.203 174.600 -0.200 0.000 1.104 50 S CA -0.785 57.494 58.200 0.130 0.000 0.920 50 S CB 1.005 64.259 63.200 0.089 0.000 1.111 50 S HN 0.405 nan 8.310 nan 0.000 0.493 51 Y N 3.156 123.192 120.300 -0.440 0.000 2.610 51 Y HA 0.143 4.693 4.550 -0.001 0.000 0.332 51 Y C -1.140 174.424 175.900 -0.560 0.000 1.201 51 Y CA -1.059 56.513 58.100 -0.880 0.000 1.465 51 Y CB 0.463 38.631 38.460 -0.487 0.000 1.283 51 Y HN 0.467 nan 8.280 nan 0.000 0.563 52 P HA 0.049 nan 4.420 nan 0.000 0.240 52 P C -0.425 176.851 177.300 -0.039 0.000 1.190 52 P CA 0.690 63.671 63.100 -0.199 0.000 0.781 52 P CB 0.388 31.995 31.700 -0.155 0.000 0.931 53 C N -0.737 118.570 119.300 0.011 0.000 3.171 53 C HA 0.378 4.838 4.460 -0.000 0.000 0.308 53 C C -0.075 174.984 174.990 0.115 0.000 1.334 53 C CA -0.988 58.077 59.018 0.078 0.000 1.473 53 C CB 1.321 29.142 27.740 0.135 0.000 1.866 53 C HN 0.084 nan 8.230 nan 0.000 0.465 54 N N 1.223 119.972 118.700 0.081 0.000 2.483 54 N HA 0.176 4.916 4.740 -0.000 0.000 0.264 54 N C -1.089 174.511 175.510 0.149 0.000 1.197 54 N CA 0.390 53.489 53.050 0.082 0.000 0.927 54 N CB 0.362 38.865 38.487 0.026 0.000 1.065 54 N HN 0.762 nan 8.380 nan 0.000 0.461 55 Y N 0.809 121.116 120.300 0.012 0.000 2.376 55 Y HA 0.618 5.167 4.550 -0.001 0.000 0.340 55 Y C 0.213 176.153 175.900 0.066 0.000 0.965 55 Y CA -0.380 57.759 58.100 0.065 0.000 1.078 55 Y CB 1.144 39.658 38.460 0.090 0.000 1.193 55 Y HN 0.598 nan 8.280 nan 0.000 0.452 56 G N 3.907 112.387 108.800 -0.534 0.000 2.588 56 G HA2 0.447 4.407 3.960 -0.000 0.000 0.281 56 G HA3 0.447 4.407 3.960 -0.000 0.000 0.281 56 G C -1.868 172.865 174.900 -0.279 0.000 1.223 56 G CA -0.376 44.540 45.100 -0.308 0.000 0.871 56 G HN 0.841 nan 8.290 nan 0.000 0.492 57 F N -1.199 118.642 119.950 -0.181 0.000 2.643 57 F HA 0.827 5.354 4.527 0.000 0.000 0.314 57 F C -0.892 174.859 175.800 -0.083 0.000 1.096 57 F CA -1.660 56.260 58.000 -0.134 0.000 0.953 57 F CB 1.298 40.253 39.000 -0.075 0.000 1.345 57 F HN 0.393 nan 8.300 nan 0.000 0.468 58 I N 3.838 124.465 120.570 0.096 0.000 2.325 58 I HA 0.310 4.480 4.170 -0.000 0.000 0.291 58 I C -2.170 174.045 176.117 0.163 0.000 1.019 58 I CA -2.063 59.247 61.300 0.016 0.000 1.302 58 I CB 1.156 39.169 38.000 0.021 0.000 1.401 58 I HN 0.329 nan 8.210 nan 0.000 0.485 59 P HA 0.008 nan 4.420 nan 0.000 0.269 59 P C -0.450 176.901 177.300 0.085 0.000 1.215 59 P CA 0.227 63.409 63.100 0.136 0.000 0.780 59 P CB 0.519 32.226 31.700 0.012 0.000 0.898 60 D N -1.498 118.949 120.400 0.078 0.000 2.870 60 D HA -0.109 4.531 4.640 -0.000 0.000 0.228 60 D C -0.056 176.263 176.300 0.031 0.000 1.147 60 D CA 1.515 55.537 54.000 0.036 0.000 0.757 60 D CB -1.931 38.880 40.800 0.018 0.000 1.091 60 D HN 0.618 nan 8.370 nan 0.000 0.429 61 T N -2.621 111.960 114.554 0.045 0.000 2.906 61 T HA 0.713 5.063 4.350 -0.000 0.000 0.295 61 T C -0.614 174.096 174.700 0.017 0.000 1.061 61 T CA -1.028 61.091 62.100 0.031 0.000 1.000 61 T CB 2.577 71.470 68.868 0.042 0.000 1.103 61 T HN -0.041 nan 8.240 nan 0.000 0.486 62 L N 3.036 124.262 121.223 0.004 0.000 2.404 62 L HA 0.570 4.909 4.340 -0.000 0.000 0.272 62 L C 0.725 177.591 176.870 -0.006 0.000 0.980 62 L CA -0.423 54.411 54.840 -0.009 0.000 0.836 62 L CB 1.707 43.758 42.059 -0.014 0.000 1.238 62 L HN 1.119 nan 8.230 nan 0.000 0.408 63 S N 1.730 117.425 115.700 -0.008 0.000 2.626 63 S HA 0.112 4.582 4.470 -0.000 0.000 0.257 63 S C 1.091 175.684 174.600 -0.012 0.000 1.288 63 S CA -0.009 58.187 58.200 -0.007 0.000 0.980 63 S CB 0.454 63.651 63.200 -0.006 0.000 0.975 63 S HN 0.613 nan 8.310 nan 0.000 0.577 64 N N 1.300 119.994 118.700 -0.011 0.000 2.272 64 N HA -0.151 4.589 4.740 -0.000 0.000 0.185 64 N C 0.865 176.365 175.510 -0.017 0.000 1.014 64 N CA 1.622 54.664 53.050 -0.012 0.000 0.870 64 N CB -0.387 38.094 38.487 -0.010 0.000 0.975 64 N HN 0.804 nan 8.380 nan 0.000 0.433 65 D N -2.041 118.346 120.400 -0.021 0.000 2.342 65 D HA 0.187 4.827 4.640 -0.000 0.000 0.221 65 D C 1.219 177.501 176.300 -0.031 0.000 1.101 65 D CA 0.500 54.484 54.000 -0.026 0.000 0.837 65 D CB -0.344 40.437 40.800 -0.031 0.000 0.938 65 D HN 0.235 nan 8.370 nan 0.000 0.508 66 G N -0.087 108.696 108.800 -0.029 0.000 2.241 66 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.244 66 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.244 66 G C -0.030 174.841 174.900 -0.048 0.000 0.998 66 G CA 0.120 45.199 45.100 -0.036 0.000 0.621 66 G HN 0.427 nan 8.290 nan 0.000 0.519 67 D N 2.045 122.416 120.400 -0.049 0.000 2.344 67 D HA 0.448 5.088 4.640 -0.000 0.000 0.244 67 D C -2.005 174.257 176.300 -0.065 0.000 1.134 67 D CA -0.937 53.022 54.000 -0.069 0.000 0.930 67 D CB 0.932 41.702 40.800 -0.051 0.000 1.175 67 D HN 0.133 nan 8.370 nan 0.000 0.437 68 P HA 0.011 nan 4.420 nan 0.000 0.272 68 P C -0.345 176.965 177.300 0.017 0.000 1.240 68 P CA -0.429 62.645 63.100 -0.043 0.000 0.791 68 P CB 0.544 32.183 31.700 -0.102 0.000 0.978 69 V N 2.822 122.770 119.914 0.056 0.000 2.485 69 V HA 0.017 4.137 4.120 -0.000 0.000 0.287 69 V C 0.438 176.576 176.094 0.073 0.000 1.022 69 V CA 0.615 62.945 62.300 0.050 0.000 1.067 69 V CB -0.453 31.392 31.823 0.036 0.000 0.967 69 V HN 0.485 nan 8.190 nan 0.000 0.479 70 D N 3.736 124.161 120.400 0.043 0.000 2.253 70 D HA 0.596 5.236 4.640 -0.000 0.000 0.249 70 D C -0.465 175.799 176.300 -0.060 0.000 1.049 70 D CA -0.127 53.864 54.000 -0.015 0.000 0.929 70 D CB 2.287 43.110 40.800 0.039 0.000 1.176 70 D HN 0.288 nan 8.370 nan 0.000 0.437 71 V N 1.806 121.612 119.914 -0.179 0.000 2.686 71 V HA 0.275 4.395 4.120 -0.000 0.000 0.306 71 V C -0.187 175.864 176.094 -0.072 0.000 1.065 71 V CA -0.814 61.428 62.300 -0.096 0.000 0.894 71 V CB 1.940 33.707 31.823 -0.093 0.000 1.004 71 V HN 0.332 nan 8.190 nan 0.000 0.424 72 L N 4.611 125.882 121.223 0.081 0.000 2.260 72 L HA 0.488 4.828 4.340 -0.000 0.000 0.289 72 L C -0.345 176.563 176.870 0.062 0.000 1.057 72 L CA -0.488 54.456 54.840 0.173 0.000 0.811 72 L CB 1.455 43.668 42.059 0.256 0.000 1.184 72 L HN 0.404 nan 8.230 nan 0.000 0.429 73 V N 5.067 124.996 119.914 0.025 0.000 2.334 73 V HA 0.156 4.276 4.120 -0.000 0.000 0.267 73 V C 0.341 176.381 176.094 -0.089 0.000 1.040 73 V CA -0.620 61.640 62.300 -0.066 0.000 0.866 73 V CB 1.510 33.277 31.823 -0.094 0.000 1.019 73 V HN 0.395 nan 8.190 nan 0.000 0.468 74 V N 5.583 125.410 119.914 -0.146 0.000 2.446 74 V HA 0.597 4.717 4.120 -0.000 0.000 0.276 74 V C 0.639 176.502 176.094 -0.386 0.000 1.030 74 V CA 0.542 62.748 62.300 -0.156 0.000 1.033 74 V CB 0.488 32.270 31.823 -0.067 0.000 0.993 74 V HN 1.022 nan 8.190 nan 0.000 0.477 75 A N 3.334 126.040 122.820 -0.190 0.000 2.583 75 A HA 0.713 5.032 4.320 -0.000 0.000 0.289 75 A C -0.094 177.443 177.584 -0.079 0.000 1.151 75 A CA -0.550 51.387 52.037 -0.166 0.000 0.695 75 A CB 0.993 19.936 19.000 -0.095 0.000 1.290 75 A HN 0.849 nan 8.150 nan 0.000 0.419 76 H N -0.987 118.168 119.070 0.141 0.000 2.551 76 H HA 0.292 4.849 4.556 0.002 0.000 0.271 76 H C -0.638 174.322 175.328 -0.613 0.000 0.984 76 H CA 0.725 56.657 56.048 -0.193 0.000 1.164 76 H CB 0.246 29.862 29.762 -0.244 0.000 1.437 76 H HN 0.686 nan 8.280 nan 0.000 0.550 77 H N -1.135 118.035 119.070 0.167 0.000 3.046 77 H HA 0.225 4.780 4.556 -0.002 0.000 0.363 77 H C -2.545 172.822 175.328 0.065 0.000 1.203 77 H CA -2.158 53.954 56.048 0.107 0.000 1.169 77 H CB 1.677 31.498 29.762 0.099 0.000 1.851 77 H HN -0.030 nan 8.280 nan 0.000 0.546 78 P HA 0.151 nan 4.420 nan 0.000 0.274 78 P C -0.673 176.677 177.300 0.084 0.000 1.237 78 P CA -0.314 62.846 63.100 0.100 0.000 0.793 78 P CB 1.478 33.228 31.700 0.084 0.000 0.977 79 V N 1.460 121.404 119.914 0.049 0.000 2.864 79 V HA 0.258 4.378 4.120 -0.000 0.000 0.314 79 V C 0.140 176.239 176.094 0.009 0.000 1.073 79 V CA -1.076 61.239 62.300 0.025 0.000 0.956 79 V CB 2.462 34.291 31.823 0.011 0.000 1.023 79 V HN 0.484 nan 8.190 nan 0.000 0.435 80 V N 3.378 123.287 119.914 -0.009 0.000 2.763 80 V HA 0.347 4.467 4.120 -0.000 0.000 0.306 80 V C -2.365 173.709 176.094 -0.032 0.000 1.059 80 V CA -1.396 60.888 62.300 -0.026 0.000 1.138 80 V CB -0.054 31.746 31.823 -0.039 0.000 0.940 80 V HN 0.774 nan 8.190 nan 0.000 0.489 81 P HA 0.307 nan 4.420 nan 0.000 0.265 81 P C 1.031 178.339 177.300 0.014 0.000 1.193 81 P CA 1.687 64.733 63.100 -0.089 0.000 0.765 81 P CB 0.747 32.239 31.700 -0.347 0.000 0.823 82 G N 1.674 110.598 108.800 0.206 0.000 2.217 82 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.246 82 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.246 82 G C 0.405 175.352 174.900 0.078 0.000 0.990 82 G CA 0.252 45.609 45.100 0.429 0.000 0.627 82 G HN 0.804 nan 8.290 nan 0.000 0.522 83 S N -0.509 115.184 115.700 -0.012 0.000 2.603 83 S HA 0.698 5.168 4.470 -0.000 0.000 0.268 83 S C 0.054 174.600 174.600 -0.090 0.000 1.317 83 S CA -0.024 58.115 58.200 -0.102 0.000 1.012 83 S CB 2.350 65.502 63.200 -0.080 0.000 0.926 83 S HN 1.108 nan 8.310 nan 0.000 0.539 84 V N 2.362 122.202 119.914 -0.124 0.000 2.417 84 V HA 0.459 4.579 4.120 -0.000 0.000 0.291 84 V C -0.263 175.773 176.094 -0.097 0.000 1.024 84 V CA -0.697 61.533 62.300 -0.117 0.000 0.861 84 V CB 0.996 32.742 31.823 -0.128 0.000 0.985 84 V HN 0.842 nan 8.190 nan 0.000 0.436 85 I N 4.261 124.774 120.570 -0.096 0.000 2.377 85 I HA 0.441 4.611 4.170 -0.000 0.000 0.293 85 I C 0.109 176.173 176.117 -0.088 0.000 0.987 85 I CA -0.737 60.513 61.300 -0.084 0.000 1.185 85 I CB 1.551 39.500 38.000 -0.085 0.000 1.341 85 I HN 0.486 nan 8.210 nan 0.000 0.455 86 K N 5.196 125.552 120.400 -0.074 0.000 2.297 86 K HA 0.543 4.863 4.320 -0.000 0.000 0.286 86 K C -0.993 175.562 176.600 -0.074 0.000 1.053 86 K CA -0.345 55.902 56.287 -0.068 0.000 0.940 86 K CB 1.011 33.480 32.500 -0.052 0.000 1.019 86 K HN 0.597 nan 8.250 nan 0.000 0.475 87 C N 1.536 120.791 119.300 -0.075 0.000 3.213 87 C HA 0.570 5.030 4.460 -0.000 0.000 0.319 87 C C -0.814 174.138 174.990 -0.064 0.000 1.386 87 C CA -1.195 57.771 59.018 -0.087 0.000 1.494 87 C CB 1.815 29.493 27.740 -0.102 0.000 1.905 87 C HN 0.918 nan 8.230 nan 0.000 0.456 88 R N 0.858 121.319 120.500 -0.064 0.000 2.686 88 R HA 0.801 5.141 4.340 -0.000 0.000 0.286 88 R C -0.771 175.506 176.300 -0.038 0.000 0.969 88 R CA -0.307 55.768 56.100 -0.041 0.000 0.898 88 R CB 1.300 31.584 30.300 -0.026 0.000 1.183 88 R HN 0.798 nan 8.270 nan 0.000 0.456 89 A N 2.916 125.723 122.820 -0.022 0.000 2.440 89 A HA 0.336 4.656 4.320 -0.000 0.000 0.251 89 A C 0.858 178.443 177.584 0.002 0.000 1.089 89 A CA -0.661 51.371 52.037 -0.009 0.000 0.779 89 A CB -0.220 18.780 19.000 0.001 0.000 1.022 89 A HN 0.986 nan 8.150 nan 0.000 0.492 90 I N -0.694 119.883 120.570 0.011 0.000 4.288 90 I HA 0.606 4.776 4.170 -0.000 0.000 0.331 90 I C 0.638 176.775 176.117 0.033 0.000 1.322 90 I CA 0.240 61.551 61.300 0.018 0.000 1.149 90 I CB 0.356 38.365 38.000 0.015 0.000 1.112 90 I HN 0.758 nan 8.210 nan 0.000 0.403 91 G N 0.637 109.470 108.800 0.055 0.000 2.321 91 G HA2 0.516 4.476 3.960 -0.000 0.000 0.296 91 G HA3 0.516 4.476 3.960 -0.000 0.000 0.296 91 G C -1.824 173.153 174.900 0.128 0.000 1.287 91 G CA -0.262 44.895 45.100 0.095 0.000 0.846 91 G HN -0.008 nan 8.290 nan 0.000 0.508 92 V N -0.177 119.849 119.914 0.187 0.000 2.841 92 V HA 0.701 4.821 4.120 -0.000 0.000 0.310 92 V C -0.884 175.335 176.094 0.209 0.000 1.090 92 V CA -0.801 61.589 62.300 0.150 0.000 0.930 92 V CB 1.753 33.624 31.823 0.080 0.000 1.014 92 V HN 0.943 nan 8.190 nan 0.000 0.425 93 L N 4.446 125.698 121.223 0.048 0.000 2.272 93 L HA 0.692 5.031 4.340 -0.000 0.000 0.289 93 L C -0.343 176.382 176.870 -0.241 0.000 1.032 93 L CA 0.007 54.690 54.840 -0.262 0.000 0.810 93 L CB 1.187 42.989 42.059 -0.429 0.000 1.205 93 L HN 0.709 nan 8.230 nan 0.000 0.422 94 M N 6.736 126.177 119.600 -0.265 0.000 2.180 94 M HA 0.554 5.034 4.480 -0.000 0.000 0.350 94 M C -0.532 175.662 176.300 -0.177 0.000 1.125 94 M CA 0.188 55.390 55.300 -0.163 0.000 1.031 94 M CB 1.425 33.970 32.600 -0.093 0.000 1.623 94 M HN 0.577 nan 8.290 nan 0.000 0.451 95 M N 1.135 120.659 119.600 -0.127 0.000 2.704 95 M HA 0.589 5.069 4.480 -0.000 0.000 0.284 95 M C -1.098 175.181 176.300 -0.035 0.000 1.275 95 M CA -0.857 54.388 55.300 -0.090 0.000 0.811 95 M CB 2.579 35.110 32.600 -0.116 0.000 1.741 95 M HN 0.498 nan 8.290 nan 0.000 0.458 96 E N 1.355 121.566 120.200 0.018 0.000 2.263 96 E HA 0.355 4.705 4.350 -0.000 0.000 0.268 96 E C -1.969 174.611 176.600 -0.034 0.000 0.884 96 E CA -0.454 55.976 56.400 0.050 0.000 0.766 96 E CB 1.958 31.766 29.700 0.180 0.000 1.196 96 E HN 0.702 nan 8.360 nan 0.000 0.416 97 D N 2.031 122.240 120.400 -0.318 0.000 2.689 97 D HA 0.082 4.722 4.640 -0.000 0.000 0.255 97 D C 1.017 176.537 176.300 -1.299 0.000 1.113 97 D CA -0.505 53.005 54.000 -0.818 0.000 1.115 97 D CB 0.280 40.809 40.800 -0.451 0.000 1.334 97 D HN 0.382 nan 8.370 nan 0.000 0.621 98 E N 0.113 119.482 120.200 -1.384 0.000 2.150 98 E HA -0.138 4.211 4.350 -0.000 0.000 0.193 98 E C 1.194 177.560 176.600 -0.390 0.000 0.985 98 E CA 1.225 57.046 56.400 -0.966 0.000 0.814 98 E CB -0.598 28.677 29.700 -0.709 0.000 0.752 98 E HN 0.306 nan 8.360 nan 0.000 0.466 99 S N 0.228 115.732 115.700 -0.327 0.000 2.461 99 S HA 0.297 4.767 4.470 -0.000 0.000 0.228 99 S C 1.058 175.579 174.600 -0.132 0.000 1.005 99 S CA 0.642 58.736 58.200 -0.175 0.000 0.942 99 S CB 0.211 63.325 63.200 -0.143 0.000 0.776 99 S HN 0.785 nan 8.310 nan 0.000 0.514 100 G N 0.729 109.427 108.800 -0.170 0.000 2.250 100 G HA2 -0.021 3.939 3.960 -0.000 0.000 0.189 100 G HA3 -0.021 3.939 3.960 -0.000 0.000 0.189 100 G C -1.378 173.472 174.900 -0.084 0.000 1.298 100 G CA -1.030 44.017 45.100 -0.087 0.000 1.246 100 G HN 0.167 nan 8.290 nan 0.000 0.513 101 L N 1.767 122.963 121.223 -0.046 0.000 2.410 101 L HA 0.563 4.903 4.340 -0.000 0.000 0.273 101 L C -0.248 176.593 176.870 -0.048 0.000 1.152 101 L CA 0.461 55.279 54.840 -0.036 0.000 0.855 101 L CB 1.089 43.137 42.059 -0.019 0.000 1.129 101 L HN 0.623 nan 8.230 nan 0.000 0.463 102 D N 3.044 123.414 120.400 -0.051 0.000 2.863 102 D HA 0.423 5.063 4.640 -0.000 0.000 0.245 102 D C -1.218 175.044 176.300 -0.063 0.000 1.211 102 D CA -0.397 53.571 54.000 -0.054 0.000 0.888 102 D CB 1.281 42.041 40.800 -0.066 0.000 1.483 102 D HN 0.456 nan 8.370 nan 0.000 0.533 103 E N 2.339 122.509 120.200 -0.050 0.000 2.275 103 E HA 0.374 4.724 4.350 -0.000 0.000 0.270 103 E C -0.765 175.809 176.600 -0.044 0.000 0.882 103 E CA -1.031 55.334 56.400 -0.058 0.000 0.758 103 E CB 1.885 31.566 29.700 -0.032 0.000 1.195 103 E HN 0.109 nan 8.360 nan 0.000 0.419 104 K N 2.764 123.120 120.400 -0.072 0.000 2.323 104 K HA 0.454 4.774 4.320 -0.000 0.000 0.259 104 K C -0.287 176.314 176.600 0.002 0.000 0.947 104 K CA -0.758 55.510 56.287 -0.033 0.000 0.819 104 K CB 1.911 34.358 32.500 -0.088 0.000 1.109 104 K HN 0.463 nan 8.250 nan 0.000 0.429 105 I N 3.146 123.728 120.570 0.020 0.000 2.634 105 I HA 0.045 4.215 4.170 -0.000 0.000 0.284 105 I C 0.310 176.462 176.117 0.057 0.000 1.124 105 I CA -0.166 61.156 61.300 0.036 0.000 1.417 105 I CB 0.473 38.483 38.000 0.017 0.000 1.396 105 I HN 0.288 nan 8.210 nan 0.000 0.571 106 I N 5.990 126.612 120.570 0.088 0.000 2.336 106 I HA 0.580 4.750 4.170 -0.000 0.000 0.292 106 I C 0.293 176.429 176.117 0.030 0.000 0.991 106 I CA -0.211 61.145 61.300 0.094 0.000 1.227 106 I CB 0.664 38.761 38.000 0.161 0.000 1.366 106 I HN 0.583 nan 8.210 nan 0.000 0.466 107 A N 6.387 129.199 122.820 -0.014 0.000 2.527 107 A HA 0.908 5.227 4.320 -0.000 0.000 0.293 107 A C -0.742 176.749 177.584 -0.154 0.000 1.117 107 A CA -0.541 51.456 52.037 -0.066 0.000 0.723 107 A CB 2.244 21.201 19.000 -0.071 0.000 1.313 107 A HN 0.572 nan 8.150 nan 0.000 0.411 108 V N -2.328 117.456 119.914 -0.215 0.000 3.001 108 V HA 0.812 4.932 4.120 -0.000 0.000 0.314 108 V C -3.123 172.745 176.094 -0.377 0.000 1.099 108 V CA -2.797 59.220 62.300 -0.472 0.000 0.989 108 V CB 1.504 33.028 31.823 -0.498 0.000 1.040 108 V HN 0.639 nan 8.190 nan 0.000 0.434 109 P HA 0.185 nan 4.420 nan 0.000 0.268 109 P C 0.265 177.501 177.300 -0.108 0.000 1.208 109 P CA 0.325 63.290 63.100 -0.226 0.000 0.777 109 P CB 0.139 31.735 31.700 -0.173 0.000 0.875 110 T N -1.241 113.279 114.554 -0.056 0.000 2.855 110 T HA 0.036 4.386 4.350 -0.000 0.000 0.314 110 T C 1.234 175.946 174.700 0.020 0.000 1.077 110 T CA -0.163 61.926 62.100 -0.018 0.000 1.095 110 T CB -0.109 68.746 68.868 -0.022 0.000 0.987 110 T HN 0.190 nan 8.240 nan 0.000 0.546 111 S N 1.237 116.951 115.700 0.023 0.000 2.442 111 S HA -0.079 4.391 4.470 -0.000 0.000 0.236 111 S C 1.799 176.414 174.600 0.025 0.000 1.007 111 S CA 0.992 59.210 58.200 0.031 0.000 0.965 111 S CB -0.315 62.885 63.200 -0.000 0.000 0.773 111 S HN 0.747 nan 8.310 nan 0.000 0.504 112 K N 1.321 121.728 120.400 0.012 0.000 2.217 112 K HA 0.141 4.461 4.320 -0.000 0.000 0.202 112 K C 1.615 178.225 176.600 0.017 0.000 1.051 112 K CA 0.719 57.011 56.287 0.009 0.000 0.952 112 K CB -0.175 32.324 32.500 -0.002 0.000 0.736 112 K HN 0.311 nan 8.250 nan 0.000 0.453 113 L N -0.413 120.825 121.223 0.024 0.000 2.221 113 L HA 0.104 4.444 4.340 -0.000 0.000 0.202 113 L C 0.203 177.119 176.870 0.077 0.000 1.074 113 L CA 0.489 55.349 54.840 0.034 0.000 0.795 113 L CB 0.174 42.241 42.059 0.014 0.000 0.960 113 L HN 0.174 nan 8.230 nan 0.000 0.458 114 D N -0.397 120.073 120.400 0.118 0.000 2.319 114 D HA 0.114 4.754 4.640 -0.000 0.000 0.237 114 D C 0.358 176.773 176.300 0.192 0.000 1.353 114 D CA -0.292 53.828 54.000 0.200 0.000 0.992 114 D CB 1.695 42.711 40.800 0.360 0.000 1.368 114 D HN -0.055 nan 8.370 nan 0.000 0.564 115 I N 2.987 123.621 120.570 0.106 0.000 2.423 115 I HA -0.201 3.969 4.170 -0.000 0.000 0.254 115 I C 2.230 178.371 176.117 0.040 0.000 1.151 115 I CA 2.104 63.437 61.300 0.053 0.000 1.421 115 I CB -0.043 37.969 38.000 0.019 0.000 1.079 115 I HN 0.538 nan 8.210 nan 0.000 0.431 116 T N -2.607 111.978 114.554 0.052 0.000 3.025 116 T HA -0.141 4.209 4.350 -0.000 0.000 0.270 116 T C 1.403 176.017 174.700 -0.144 0.000 1.126 116 T CA 0.948 63.024 62.100 -0.040 0.000 1.105 116 T CB -0.851 67.966 68.868 -0.085 0.000 0.884 116 T HN 0.287 nan 8.240 nan 0.000 0.522 117 F N 1.174 121.159 119.950 0.059 0.000 2.765 117 F HA 0.307 4.834 4.527 0.001 0.000 0.302 117 F C 1.782 177.569 175.800 -0.022 0.000 1.111 117 F CA -0.742 57.273 58.000 0.025 0.000 1.359 117 F CB -0.172 38.827 39.000 -0.002 0.000 1.097 117 F HN 0.208 nan 8.300 nan 0.000 0.577 118 D N -0.622 119.794 120.400 0.027 0.000 2.144 118 D HA -0.200 4.440 4.640 -0.000 0.000 0.199 118 D C 1.865 178.064 176.300 -0.169 0.000 0.984 118 D CA 1.349 55.276 54.000 -0.122 0.000 0.834 118 D CB 0.014 40.645 40.800 -0.281 0.000 0.955 118 D HN 0.237 nan 8.370 nan 0.000 0.465 119 H N -0.727 118.370 119.070 0.045 0.000 2.533 119 H HA 0.205 4.761 4.556 -0.001 0.000 0.271 119 H C 0.071 175.421 175.328 0.036 0.000 1.000 119 H CA 0.125 56.189 56.048 0.027 0.000 1.149 119 H CB 0.169 29.934 29.762 0.004 0.000 1.375 119 H HN 0.256 nan 8.280 nan 0.000 0.582 120 I N 2.091 122.750 120.570 0.147 0.000 2.287 120 I HA 0.045 4.215 4.170 -0.000 0.000 0.290 120 I C 0.765 176.939 176.117 0.095 0.000 1.069 120 I CA -0.140 61.239 61.300 0.133 0.000 1.237 120 I CB 1.007 39.129 38.000 0.203 0.000 1.418 120 I HN -0.127 nan 8.210 nan 0.000 0.481 121 K N 3.947 124.387 120.400 0.067 0.000 2.329 121 K HA 0.314 4.633 4.320 -0.000 0.000 0.198 121 K C 0.491 177.107 176.600 0.028 0.000 1.085 121 K CA 0.514 56.827 56.287 0.044 0.000 0.961 121 K CB 0.733 33.258 32.500 0.042 0.000 0.971 121 K HN 0.449 nan 8.250 nan 0.000 0.502 122 E N 0.072 120.284 120.200 0.019 0.000 2.431 122 E HA 0.171 4.521 4.350 -0.000 0.000 0.268 122 E C 0.719 177.303 176.600 -0.027 0.000 0.953 122 E CA -0.679 55.720 56.400 -0.001 0.000 0.810 122 E CB 1.161 30.858 29.700 -0.005 0.000 1.369 122 E HN -0.215 nan 8.360 nan 0.000 0.440 123 L N 1.247 122.431 121.223 -0.066 0.000 2.156 123 L HA -0.085 4.255 4.340 -0.000 0.000 0.208 123 L C 1.278 178.041 176.870 -0.179 0.000 1.095 123 L CA 1.688 56.435 54.840 -0.155 0.000 0.770 123 L CB -0.474 41.440 42.059 -0.243 0.000 0.914 123 L HN 0.425 nan 8.230 nan 0.000 0.439 124 D N -0.472 119.853 120.400 -0.126 0.000 2.378 124 D HA -0.125 4.515 4.640 -0.000 0.000 0.222 124 D C 1.375 177.636 176.300 -0.064 0.000 0.980 124 D CA 0.615 54.553 54.000 -0.103 0.000 0.907 124 D CB 0.042 40.800 40.800 -0.069 0.000 0.899 124 D HN 0.382 nan 8.370 nan 0.000 0.527 125 D N -0.084 120.291 120.400 -0.042 0.000 2.289 125 D HA 0.018 4.657 4.640 -0.000 0.000 0.207 125 D C 1.027 177.323 176.300 -0.006 0.000 0.966 125 D CA 0.096 54.089 54.000 -0.011 0.000 0.868 125 D CB 0.612 41.425 40.800 0.022 0.000 0.943 125 D HN 0.237 nan 8.370 nan 0.000 0.514 126 L N 1.513 122.721 121.223 -0.026 0.000 2.452 126 L HA 0.112 4.452 4.340 -0.000 0.000 0.267 126 L C 1.128 177.977 176.870 -0.035 0.000 1.188 126 L CA -0.758 54.073 54.840 -0.015 0.000 0.821 126 L CB 0.658 42.694 42.059 -0.038 0.000 1.102 126 L HN 0.139 nan 8.230 nan 0.000 0.470 127 C N 0.838 120.132 119.300 -0.010 0.000 2.652 127 C HA 0.094 4.554 4.460 -0.000 0.000 0.412 127 C C 1.716 176.696 174.990 -0.017 0.000 1.294 127 C CA -0.605 58.406 59.018 -0.012 0.000 2.127 127 C CB 0.576 28.319 27.740 0.004 0.000 2.691 127 C HN 1.056 nan 8.230 nan 0.000 0.615 128 E N 1.364 121.554 120.200 -0.016 0.000 2.097 128 E HA -0.275 4.075 4.350 -0.000 0.000 0.196 128 E C 1.842 178.458 176.600 0.027 0.000 1.000 128 E CA 1.785 58.181 56.400 -0.008 0.000 0.804 128 E CB -0.135 29.566 29.700 0.001 0.000 0.740 128 E HN 0.844 nan 8.360 nan 0.000 0.454 129 M N 0.446 120.064 119.600 0.031 0.000 2.229 129 M HA -0.056 4.424 4.480 -0.000 0.000 0.264 129 M C 2.022 178.363 176.300 0.068 0.000 1.063 129 M CA 0.850 56.178 55.300 0.047 0.000 1.114 129 M CB -0.311 32.308 32.600 0.031 0.000 1.387 129 M HN 0.312 nan 8.290 nan 0.000 0.420 130 L N -0.111 121.149 121.223 0.062 0.000 2.046 130 L HA -0.179 4.161 4.340 -0.000 0.000 0.208 130 L C 1.975 178.926 176.870 0.135 0.000 1.077 130 L CA 1.987 56.879 54.840 0.085 0.000 0.747 130 L CB -0.735 41.366 42.059 0.070 0.000 0.896 130 L HN 0.187 nan 8.230 nan 0.000 0.432 131 K N -0.387 120.077 120.400 0.108 0.000 2.057 131 K HA -0.140 4.179 4.320 -0.000 0.000 0.207 131 K C 2.103 178.925 176.600 0.370 0.000 1.049 131 K CA 1.620 58.024 56.287 0.195 0.000 0.931 131 K CB -0.120 32.333 32.500 -0.079 0.000 0.714 131 K HN 0.282 nan 8.250 nan 0.000 0.440 132 K N 0.045 120.592 120.400 0.245 0.000 2.148 132 K HA -0.121 4.199 4.320 -0.000 0.000 0.204 132 K C 2.193 178.947 176.600 0.257 0.000 1.050 132 K CA 1.075 57.509 56.287 0.245 0.000 0.942 132 K CB 0.003 32.596 32.500 0.155 0.000 0.724 132 K HN 0.064 nan 8.250 nan 0.000 0.446 133 R N 1.181 121.810 120.500 0.214 0.000 2.090 133 R HA -0.032 4.308 4.340 -0.000 0.000 0.228 133 R C 2.081 178.551 176.300 0.283 0.000 1.110 133 R CA 0.940 57.169 56.100 0.216 0.000 0.973 133 R CB -0.104 30.276 30.300 0.133 0.000 0.869 133 R HN 0.088 nan 8.270 nan 0.000 0.440 134 I N 0.236 120.988 120.570 0.303 0.000 2.179 134 I HA -0.264 3.906 4.170 -0.000 0.000 0.242 134 I C 2.225 178.603 176.117 0.435 0.000 1.088 134 I CA 1.048 62.571 61.300 0.371 0.000 1.357 134 I CB -0.218 38.043 38.000 0.434 0.000 1.051 134 I HN 0.030 nan 8.210 nan 0.000 0.409 135 V N 0.557 120.695 119.914 0.372 0.000 2.255 135 V HA -0.376 3.744 4.120 -0.000 0.000 0.247 135 V C 2.558 178.813 176.094 0.268 0.000 1.051 135 V CA 2.340 64.793 62.300 0.255 0.000 1.018 135 V CB -0.990 30.970 31.823 0.230 0.000 0.641 135 V HN 0.527 nan 8.190 nan 0.000 0.445 136 H N -1.067 118.139 119.070 0.228 0.000 2.352 136 H HA -0.241 4.315 4.556 0.001 0.000 0.299 136 H C 2.264 177.733 175.328 0.234 0.000 1.097 136 H CA 2.449 58.649 56.048 0.253 0.000 1.311 136 H CB -0.179 29.710 29.762 0.211 0.000 1.377 136 H HN 0.438 nan 8.280 nan 0.000 0.504 137 F N 0.793 120.785 119.950 0.070 0.000 2.026 137 F HA -0.249 4.278 4.527 0.000 0.000 0.296 137 F C 2.179 177.778 175.800 -0.335 0.000 1.133 137 F CA 1.813 59.687 58.000 -0.209 0.000 1.188 137 F CB -1.033 37.690 39.000 -0.462 0.000 0.968 137 F HN 0.023 nan 8.300 nan 0.000 0.476 138 F N 1.031 120.897 119.950 -0.140 0.000 2.202 138 F HA -0.158 4.369 4.527 -0.000 0.000 0.301 138 F C 2.404 178.167 175.800 -0.062 0.000 1.082 138 F CA 1.738 59.624 58.000 -0.190 0.000 1.313 138 F CB -0.768 38.185 39.000 -0.077 0.000 1.024 138 F HN 0.136 nan 8.300 nan 0.000 0.495 139 E N -1.387 118.783 120.200 -0.050 0.000 2.285 139 E HA -0.121 4.229 4.350 -0.000 0.000 0.194 139 E C 1.233 177.460 176.600 -0.622 0.000 0.997 139 E CA 0.851 57.067 56.400 -0.307 0.000 0.845 139 E CB -0.082 29.377 29.700 -0.403 0.000 0.782 139 E HN 0.572 nan 8.360 nan 0.000 0.491 140 H N -1.628 117.309 119.070 -0.222 0.000 3.170 140 H HA 0.010 4.566 4.556 0.000 0.000 0.264 140 H C 1.365 176.543 175.328 -0.250 0.000 1.113 140 H CA 0.140 56.038 56.048 -0.250 0.000 1.194 140 H CB 0.344 29.889 29.762 -0.362 0.000 1.553 140 H HN 0.274 nan 8.280 nan 0.000 0.538 141 Y N 1.752 121.729 120.300 -0.540 0.000 2.509 141 Y HA 0.139 4.689 4.550 0.000 0.000 0.293 141 Y C 1.162 176.856 175.900 -0.342 0.000 1.133 141 Y CA 0.295 58.008 58.100 -0.645 0.000 1.283 141 Y CB -0.130 37.474 38.460 -1.426 0.000 1.001 141 Y HN -0.161 nan 8.280 nan 0.000 0.555 142 K N 0.279 120.305 120.400 -0.623 0.000 2.397 142 K HA 0.045 4.365 4.320 -0.000 0.000 0.202 142 K C 0.508 176.984 176.600 -0.208 0.000 1.022 142 K CA 0.206 56.201 56.287 -0.486 0.000 1.141 142 K CB 0.223 32.402 32.500 -0.535 0.000 0.857 142 K HN 0.148 nan 8.250 nan 0.000 0.514 143 D N 1.326 121.642 120.400 -0.140 0.000 2.149 143 D HA -0.150 4.489 4.640 -0.000 0.000 0.198 143 D C 1.236 177.510 176.300 -0.043 0.000 0.990 143 D CA 1.214 55.182 54.000 -0.053 0.000 0.839 143 D CB 0.193 40.990 40.800 -0.003 0.000 0.948 143 D HN 0.199 nan 8.370 nan 0.000 0.460 144 L N 0.094 121.282 121.223 -0.058 0.000 2.628 144 L HA 0.183 4.523 4.340 -0.000 0.000 0.229 144 L C 0.602 177.445 176.870 -0.045 0.000 1.137 144 L CA -0.085 54.732 54.840 -0.039 0.000 0.909 144 L CB 0.143 42.185 42.059 -0.028 0.000 1.137 144 L HN -0.093 nan 8.230 nan 0.000 0.470 145 E N 2.580 122.739 120.200 -0.068 0.000 2.113 145 E HA 0.140 4.490 4.350 -0.000 0.000 0.273 145 E C -0.173 176.402 176.600 -0.042 0.000 0.924 145 E CA -0.728 55.631 56.400 -0.067 0.000 0.764 145 E CB 0.838 30.467 29.700 -0.118 0.000 1.104 145 E HN 0.066 nan 8.360 nan 0.000 0.406 146 K N 3.461 123.847 120.400 -0.024 0.000 2.436 146 K HA 0.152 4.472 4.320 -0.000 0.000 0.282 146 K C 0.632 177.230 176.600 -0.003 0.000 1.044 146 K CA 0.591 56.874 56.287 -0.007 0.000 1.028 146 K CB 0.593 33.090 32.500 -0.005 0.000 0.919 146 K HN 0.751 nan 8.250 nan 0.000 0.474 147 G N 2.590 111.406 108.800 0.027 0.000 2.176 147 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.253 147 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.253 147 G C -0.517 174.394 174.900 0.018 0.000 0.979 147 G CA 0.172 45.296 45.100 0.039 0.000 0.641 147 G HN 0.631 nan 8.290 nan 0.000 0.530 148 K N 0.228 120.626 120.400 -0.002 0.000 2.378 148 K HA 0.629 4.948 4.320 -0.000 0.000 0.252 148 K C -0.245 176.348 176.600 -0.012 0.000 0.931 148 K CA -0.630 55.589 56.287 -0.112 0.000 0.794 148 K CB 2.268 34.670 32.500 -0.163 0.000 1.181 148 K HN 0.507 nan 8.250 nan 0.000 0.425 149 W N 0.061 121.293 121.300 -0.115 0.000 3.075 149 W HA 0.655 5.315 4.660 -0.001 0.000 0.334 149 W C -1.727 174.738 176.519 -0.090 0.000 1.243 149 W CA -0.995 56.276 57.345 -0.122 0.000 1.170 149 W CB 0.392 29.794 29.460 -0.097 0.000 1.452 149 W HN 0.139 nan 8.180 nan 0.000 0.572 150 V N 2.155 122.228 119.914 0.265 0.000 2.760 150 V HA 0.477 4.597 4.120 -0.000 0.000 0.309 150 V C -0.473 175.790 176.094 0.282 0.000 1.077 150 V CA -0.909 61.515 62.300 0.208 0.000 0.910 150 V CB 1.973 33.911 31.823 0.191 0.000 1.008 150 V HN 0.453 nan 8.190 nan 0.000 0.424 151 K N 2.569 123.135 120.400 0.277 0.000 2.426 151 K HA 0.597 4.917 4.320 -0.000 0.000 0.254 151 K C -1.194 175.437 176.600 0.051 0.000 0.936 151 K CA -0.529 55.843 56.287 0.143 0.000 0.801 151 K CB 2.293 34.889 32.500 0.161 0.000 1.139 151 K HN 0.469 nan 8.250 nan 0.000 0.424 152 V N 3.340 123.244 119.914 -0.017 0.000 2.555 152 V HA 0.062 4.182 4.120 -0.000 0.000 0.286 152 V C 1.562 177.607 176.094 -0.082 0.000 1.044 152 V CA 0.290 62.533 62.300 -0.096 0.000 1.026 152 V CB 1.160 32.893 31.823 -0.150 0.000 0.981 152 V HN 0.960 nan 8.190 nan 0.000 0.480 153 T N 0.506 114.999 114.554 -0.103 0.000 2.990 153 T HA 0.545 4.895 4.350 -0.000 0.000 0.250 153 T C 0.677 175.331 174.700 -0.078 0.000 1.041 153 T CA 0.443 62.506 62.100 -0.062 0.000 1.010 153 T CB 0.585 69.434 68.868 -0.032 0.000 1.003 153 T HN 1.332 nan 8.240 nan 0.000 0.499 154 G N -0.252 108.443 108.800 -0.175 0.000 2.356 154 G HA2 0.364 4.324 3.960 -0.000 0.000 0.288 154 G HA3 0.364 4.324 3.960 -0.000 0.000 0.288 154 G C -2.224 172.502 174.900 -0.290 0.000 1.302 154 G CA -1.148 43.858 45.100 -0.157 0.000 0.887 154 G HN 0.272 nan 8.290 nan 0.000 0.521 155 W N -0.311 121.004 121.300 0.025 0.000 2.706 155 W HA 0.694 5.354 4.660 -0.000 0.000 0.346 155 W C 0.472 177.002 176.519 0.018 0.000 1.071 155 W CA -0.061 57.297 57.345 0.021 0.000 1.206 155 W CB 2.454 31.930 29.460 0.027 0.000 1.413 155 W HN 0.922 nan 8.180 nan 0.000 0.542 156 G N 0.992 109.953 108.800 0.269 0.000 2.453 156 G HA2 0.489 4.449 3.960 -0.000 0.000 0.323 156 G HA3 0.489 4.449 3.960 -0.000 0.000 0.323 156 G C -0.896 174.093 174.900 0.148 0.000 1.198 156 G CA -0.713 44.484 45.100 0.161 0.000 0.959 156 G HN 0.464 nan 8.290 nan 0.000 0.482 157 D N -0.165 120.293 120.400 0.096 0.000 2.398 157 D HA 0.096 4.736 4.640 -0.000 0.000 0.264 157 D C 1.476 177.809 176.300 0.056 0.000 1.263 157 D CA -0.577 53.462 54.000 0.066 0.000 1.037 157 D CB 0.891 41.718 40.800 0.045 0.000 1.101 157 D HN 0.388 nan 8.370 nan 0.000 0.551 158 K N -0.896 119.527 120.400 0.039 0.000 2.026 158 K HA -0.120 4.200 4.320 -0.000 0.000 0.208 158 K C 1.937 178.554 176.600 0.028 0.000 1.048 158 K CA 1.153 57.459 56.287 0.031 0.000 0.929 158 K CB -0.362 32.151 32.500 0.022 0.000 0.713 158 K HN 0.280 nan 8.250 nan 0.000 0.439 159 V N 2.005 121.934 119.914 0.026 0.000 2.332 159 V HA -0.268 3.852 4.120 -0.000 0.000 0.248 159 V C 2.515 178.624 176.094 0.025 0.000 1.055 159 V CA 1.701 64.015 62.300 0.022 0.000 1.038 159 V CB -0.489 31.346 31.823 0.021 0.000 0.651 159 V HN 0.362 nan 8.190 nan 0.000 0.450 160 K N 0.201 120.620 120.400 0.032 0.000 2.063 160 K HA -0.149 4.171 4.320 -0.000 0.000 0.208 160 K C 2.216 178.835 176.600 0.031 0.000 1.048 160 K CA 1.773 58.080 56.287 0.034 0.000 0.928 160 K CB -0.512 32.015 32.500 0.045 0.000 0.713 160 K HN 0.468 nan 8.250 nan 0.000 0.442 161 A N 1.105 123.947 122.820 0.036 0.000 1.873 161 A HA -0.150 4.170 4.320 -0.000 0.000 0.215 161 A C 1.997 179.592 177.584 0.020 0.000 1.186 161 A CA 1.564 53.619 52.037 0.031 0.000 0.616 161 A CB -0.408 18.613 19.000 0.036 0.000 0.823 161 A HN 0.436 nan 8.150 nan 0.000 0.442 162 E N -0.783 119.428 120.200 0.018 0.000 2.110 162 E HA -0.128 4.222 4.350 -0.000 0.000 0.193 162 E C 2.013 178.619 176.600 0.011 0.000 0.988 162 E CA 1.564 57.971 56.400 0.012 0.000 0.804 162 E CB -0.253 29.453 29.700 0.011 0.000 0.745 162 E HN 0.611 nan 8.360 nan 0.000 0.458 163 T N 1.228 115.790 114.554 0.013 0.000 2.737 163 T HA -0.114 4.235 4.350 -0.000 0.000 0.265 163 T C 1.747 176.453 174.700 0.010 0.000 1.038 163 T CA 0.579 62.686 62.100 0.011 0.000 1.144 163 T CB -0.139 68.737 68.868 0.013 0.000 0.866 163 T HN -0.009 nan 8.240 nan 0.000 0.434 164 L N 0.694 121.924 121.223 0.012 0.000 2.046 164 L HA 0.071 4.411 4.340 -0.000 0.000 0.208 164 L C 2.185 179.061 176.870 0.009 0.000 1.077 164 L CA 1.349 56.195 54.840 0.010 0.000 0.747 164 L CB -0.744 41.323 42.059 0.013 0.000 0.896 164 L HN 0.289 nan 8.230 nan 0.000 0.432 165 I N -0.963 119.613 120.570 0.009 0.000 2.202 165 I HA -0.326 3.844 4.170 -0.000 0.000 0.242 165 I C 2.534 178.654 176.117 0.006 0.000 1.091 165 I CA 1.270 62.574 61.300 0.007 0.000 1.368 165 I CB -0.328 37.675 38.000 0.005 0.000 1.058 165 I HN 0.224 nan 8.210 nan 0.000 0.410 166 K N 1.122 121.525 120.400 0.005 0.000 2.063 166 K HA -0.236 4.084 4.320 -0.000 0.000 0.208 166 K C 1.953 178.556 176.600 0.004 0.000 1.048 166 K CA 1.762 58.051 56.287 0.004 0.000 0.928 166 K CB -0.042 32.461 32.500 0.004 0.000 0.713 166 K HN 0.328 nan 8.250 nan 0.000 0.442 167 E N -0.803 119.400 120.200 0.004 0.000 2.153 167 E HA -0.139 4.211 4.350 -0.000 0.000 0.194 167 E C 1.920 178.522 176.600 0.003 0.000 0.988 167 E CA 0.918 57.320 56.400 0.003 0.000 0.811 167 E CB -0.094 29.608 29.700 0.003 0.000 0.746 167 E HN 0.544 nan 8.360 nan 0.000 0.466 168 G N 1.260 110.062 108.800 0.005 0.000 2.404 168 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.215 168 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.215 168 G C 1.589 176.493 174.900 0.006 0.000 1.174 168 G CA 0.514 45.618 45.100 0.006 0.000 0.780 168 G HN 0.101 nan 8.290 nan 0.000 0.537 169 I N 1.191 121.765 120.570 0.006 0.000 2.179 169 I HA -0.121 4.049 4.170 -0.000 0.000 0.242 169 I C 2.248 178.366 176.117 0.002 0.000 1.088 169 I CA 1.251 62.554 61.300 0.005 0.000 1.357 169 I CB -0.211 37.791 38.000 0.003 0.000 1.051 169 I HN 0.022 nan 8.210 nan 0.000 0.409 170 D N 0.503 120.903 120.400 0.001 0.000 2.149 170 D HA -0.200 4.440 4.640 -0.000 0.000 0.198 170 D C 2.204 178.503 176.300 -0.001 0.000 0.990 170 D CA 1.075 55.075 54.000 -0.000 0.000 0.839 170 D CB -0.327 40.473 40.800 0.000 0.000 0.948 170 D HN 0.275 nan 8.370 nan 0.000 0.460 171 R N 0.367 120.866 120.500 -0.001 0.000 2.092 171 R HA -0.067 4.273 4.340 -0.000 0.000 0.231 171 R C 1.067 177.364 176.300 -0.005 0.000 1.119 171 R CA 0.429 56.527 56.100 -0.004 0.000 0.970 171 R CB 0.039 30.336 30.300 -0.005 0.000 0.864 171 R HN 0.050 nan 8.270 nan 0.000 0.440 172 N N 0.000 118.698 118.700 -0.003 0.000 1.763 172 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 172 N CA 0.000 53.048 53.050 -0.004 0.000 0.885 172 N CB 0.000 38.487 38.487 0.000 0.000 1.341 172 N HN 0.000 nan 8.380 nan 0.000 0.667