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 3jr6_1_D DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLGIGHLLT KSPSLNAAKS DATA SEQUENCE ELDKAIGRNT NGVITKDEAE KLFNQDVDAA VRGILRNAKL KPVYDSLDAV DATA SEQUENCE RRAALINMVF QMGETGVAGF TNSLRMLQQK RWDEAAVNLA KSRWYNQTPN DATA SEQUENCE RAKRVITTFR TGTWDAYKN 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 0.000 175.789 176.300 -0.851 0.000 1.140 1 M CA 0.000 54.889 55.300 -0.685 0.000 0.988 1 M CB 0.000 32.066 32.600 -0.891 0.000 1.302 2 N N -0.828 117.327 118.700 -0.908 0.000 3.106 2 N HA 0.440 5.179 4.740 -0.000 0.000 0.253 2 N C -0.318 174.876 175.510 -0.527 0.000 1.506 2 N CA -0.728 51.935 53.050 -0.646 0.000 0.876 2 N CB 0.461 38.810 38.487 -0.229 0.000 1.452 2 N HN 0.627 nan 8.380 nan 0.000 0.542 3 I N -0.818 119.685 120.570 -0.112 0.000 2.142 3 I HA -0.166 4.004 4.170 -0.000 0.000 0.240 3 I C 1.900 178.093 176.117 0.126 0.000 1.078 3 I CA 1.409 62.776 61.300 0.112 0.000 1.343 3 I CB -0.414 37.774 38.000 0.314 0.000 1.046 3 I HN 0.449 nan 8.210 nan 0.000 0.405 4 F N 2.202 122.233 119.950 0.134 0.000 2.087 4 F HA -0.323 4.204 4.527 -0.000 0.000 0.299 4 F C 2.417 178.007 175.800 -0.351 0.000 1.100 4 F CA 2.265 60.157 58.000 -0.180 0.000 1.226 4 F CB -0.401 38.604 39.000 0.008 0.000 0.983 4 F HN 0.009 nan 8.300 nan 0.000 0.479 5 E N -0.173 119.825 120.200 -0.337 0.000 2.153 5 E HA -0.212 4.138 4.350 -0.000 0.000 0.194 5 E C 2.335 178.649 176.600 -0.476 0.000 0.988 5 E CA 1.333 57.470 56.400 -0.439 0.000 0.811 5 E CB -0.357 29.166 29.700 -0.293 0.000 0.746 5 E HN 0.569 nan 8.360 nan 0.000 0.466 6 M N -0.482 118.821 119.600 -0.497 0.000 2.062 6 M HA -0.141 4.338 4.480 -0.000 0.000 0.259 6 M C 1.357 177.367 176.300 -0.483 0.000 1.076 6 M CA 1.253 56.178 55.300 -0.625 0.000 1.122 6 M CB -0.065 32.234 32.600 -0.502 0.000 1.312 6 M HN 0.147 nan 8.290 nan 0.000 0.412 7 L N 0.424 121.363 121.223 -0.474 0.000 2.353 7 L HA -0.166 4.174 4.340 -0.000 0.000 0.220 7 L C 2.530 179.101 176.870 -0.498 0.000 1.133 7 L CA 1.363 55.916 54.840 -0.478 0.000 0.798 7 L CB -1.611 40.022 42.059 -0.710 0.000 0.922 7 L HN 0.517 nan 8.230 nan 0.000 0.445 8 R N 0.467 120.585 120.500 -0.637 0.000 2.066 8 R HA -0.141 4.199 4.340 -0.000 0.000 0.232 8 R C 2.280 178.387 176.300 -0.323 0.000 1.131 8 R CA 1.292 57.034 56.100 -0.597 0.000 0.955 8 R CB -0.081 29.743 30.300 -0.793 0.000 0.851 8 R HN 0.256 nan 8.270 nan 0.000 0.432 9 I N 1.153 121.571 120.570 -0.253 0.000 2.133 9 I HA -0.283 3.887 4.170 -0.000 0.000 0.238 9 I C 1.949 178.036 176.117 -0.049 0.000 1.074 9 I CA 1.457 62.698 61.300 -0.098 0.000 1.342 9 I CB -0.472 37.547 38.000 0.032 0.000 1.053 9 I HN 0.201 nan 8.210 nan 0.000 0.404 10 D N 0.665 121.049 120.400 -0.025 0.000 2.120 10 D HA -0.249 4.391 4.640 -0.000 0.000 0.191 10 D C 2.082 178.378 176.300 -0.007 0.000 0.994 10 D CA 1.697 55.710 54.000 0.021 0.000 0.838 10 D CB -0.299 40.534 40.800 0.054 0.000 0.976 10 D HN 0.282 nan 8.370 nan 0.000 0.447 11 E N -0.502 119.672 120.200 -0.045 0.000 2.076 11 E HA 0.205 4.555 4.350 -0.000 0.000 0.190 11 E C 0.422 177.012 176.600 -0.017 0.000 0.979 11 E CA 0.832 57.231 56.400 -0.001 0.000 0.807 11 E CB 0.301 30.010 29.700 0.014 0.000 0.761 11 E HN 0.360 nan 8.360 nan 0.000 0.454 12 G N -0.214 108.534 108.800 -0.088 0.000 2.770 12 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.686 12 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.686 12 G C -1.210 173.638 174.900 -0.087 0.000 1.180 12 G CA -0.569 44.480 45.100 -0.086 0.000 0.767 12 G HN 0.155 nan 8.290 nan 0.000 0.646 13 L N 0.964 122.124 121.223 -0.105 0.000 2.309 13 L HA 0.870 5.209 4.340 -0.000 0.000 0.282 13 L C 0.517 177.374 176.870 -0.021 0.000 1.036 13 L CA -0.992 53.814 54.840 -0.056 0.000 0.806 13 L CB 1.585 43.596 42.059 -0.081 0.000 1.220 13 L HN 0.697 nan 8.230 nan 0.000 0.429 14 R N 2.991 123.512 120.500 0.035 0.000 2.502 14 R HA 0.311 4.651 4.340 -0.000 0.000 0.298 14 R C -0.431 175.907 176.300 0.064 0.000 1.018 14 R CA -0.542 55.545 56.100 -0.023 0.000 0.899 14 R CB 1.186 31.393 30.300 -0.155 0.000 1.181 14 R HN 0.478 nan 8.270 nan 0.000 0.444 15 L N 2.995 124.236 121.223 0.030 0.000 2.591 15 L HA 0.249 4.589 4.340 -0.000 0.000 0.228 15 L C -0.488 176.427 176.870 0.075 0.000 1.133 15 L CA 0.719 55.596 54.840 0.061 0.000 0.880 15 L CB -0.567 41.515 42.059 0.038 0.000 1.033 15 L HN 0.410 nan 8.230 nan 0.000 0.450 16 K N -0.600 119.854 120.400 0.090 0.000 2.397 16 K HA 0.462 4.782 4.320 -0.000 0.000 0.253 16 K C -0.447 176.301 176.600 0.246 0.000 0.932 16 K CA -0.616 55.741 56.287 0.117 0.000 0.795 16 K CB 1.395 33.934 32.500 0.065 0.000 1.159 16 K HN -0.142 nan 8.250 nan 0.000 0.424 17 I N 4.512 125.208 120.570 0.210 0.000 2.943 17 I HA -0.121 4.048 4.170 -0.000 0.000 0.296 17 I C -0.217 176.118 176.117 0.363 0.000 1.220 17 I CA 0.505 61.955 61.300 0.249 0.000 1.409 17 I CB -0.563 37.497 38.000 0.101 0.000 1.374 17 I HN 0.633 nan 8.210 nan 0.000 0.545 18 Y N 5.148 125.565 120.300 0.195 0.000 2.705 18 Y HA 0.702 5.252 4.550 -0.000 0.000 0.332 18 Y C -0.878 175.160 175.900 0.230 0.000 1.157 18 Y CA -1.922 56.297 58.100 0.198 0.000 1.091 18 Y CB 0.929 39.459 38.460 0.116 0.000 1.301 18 Y HN 0.301 nan 8.280 nan 0.000 0.488 19 K N 1.241 121.704 120.400 0.105 0.000 2.270 19 K HA 0.358 4.678 4.320 -0.000 0.000 0.255 19 K C -1.343 175.202 176.600 -0.091 0.000 0.936 19 K CA -0.712 55.481 56.287 -0.156 0.000 0.809 19 K CB 1.227 33.580 32.500 -0.246 0.000 1.131 19 K HN 0.894 nan 8.250 nan 0.000 0.427 20 D N 0.944 121.243 120.400 -0.169 0.000 2.478 20 D HA 0.010 4.650 4.640 -0.000 0.000 0.274 20 D C 1.309 177.576 176.300 -0.055 0.000 1.234 20 D CA -0.250 53.721 54.000 -0.049 0.000 1.069 20 D CB -0.007 40.769 40.800 -0.040 0.000 1.113 20 D HN 0.572 nan 8.370 nan 0.000 0.571 21 T N -2.766 111.778 114.554 -0.017 0.000 2.746 21 T HA -0.180 4.169 4.350 -0.000 0.000 0.267 21 T C 1.240 175.886 174.700 -0.089 0.000 1.039 21 T CA 0.987 63.068 62.100 -0.032 0.000 1.142 21 T CB -0.472 68.395 68.868 -0.001 0.000 0.866 21 T HN 0.389 nan 8.240 nan 0.000 0.444 22 E N 1.447 121.582 120.200 -0.108 0.000 2.347 22 E HA 0.147 4.497 4.350 -0.000 0.000 0.196 22 E C 1.539 177.890 176.600 -0.415 0.000 1.008 22 E CA 0.686 56.971 56.400 -0.191 0.000 0.852 22 E CB -0.343 29.294 29.700 -0.104 0.000 0.783 22 E HN 0.825 nan 8.360 nan 0.000 0.505 23 G N 1.095 109.649 108.800 -0.409 0.000 2.215 23 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.198 23 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.198 23 G C -0.736 173.685 174.900 -0.798 0.000 1.047 23 G CA -0.416 44.361 45.100 -0.538 0.000 0.747 23 G HN 0.075 nan 8.290 nan 0.000 0.495 24 Y N -0.517 119.634 120.300 -0.249 0.000 2.376 24 Y HA 0.582 5.131 4.550 -0.000 0.000 0.340 24 Y C 0.139 175.857 175.900 -0.302 0.000 0.965 24 Y CA -2.386 55.565 58.100 -0.248 0.000 1.078 24 Y CB 1.137 39.512 38.460 -0.142 0.000 1.193 24 Y HN 0.205 nan 8.280 nan 0.000 0.452 25 Y N 2.429 122.811 120.300 0.137 0.000 2.637 25 Y HA 0.256 4.806 4.550 -0.000 0.000 0.350 25 Y C 0.961 176.817 175.900 -0.072 0.000 1.069 25 Y CA -0.337 57.760 58.100 -0.005 0.000 1.397 25 Y CB -0.053 38.431 38.460 0.041 0.000 1.163 25 Y HN 0.515 nan 8.280 nan 0.000 0.527 26 T N 1.832 116.309 114.554 -0.127 0.000 2.926 26 T HA 0.852 5.202 4.350 -0.000 0.000 0.289 26 T C -0.742 173.908 174.700 -0.084 0.000 1.054 26 T CA -0.887 61.124 62.100 -0.148 0.000 1.015 26 T CB 2.359 71.064 68.868 -0.271 0.000 1.167 26 T HN 0.514 nan 8.240 nan 0.000 0.526 27 I N -1.060 119.611 120.570 0.168 0.000 3.066 27 I HA 0.517 4.687 4.170 -0.000 0.000 0.307 27 I C 0.906 177.224 176.117 0.335 0.000 1.366 27 I CA 0.339 61.837 61.300 0.330 0.000 0.972 27 I CB 1.370 39.513 38.000 0.239 0.000 1.307 27 I HN 1.138 nan 8.210 nan 0.000 0.470 28 G N 5.394 114.375 108.800 0.302 0.000 2.677 28 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.321 28 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.321 28 G C 0.013 175.071 174.900 0.264 0.000 1.181 28 G CA 0.639 45.893 45.100 0.257 0.000 0.965 28 G HN 0.716 nan 8.290 nan 0.000 0.548 29 I N 2.311 123.061 120.570 0.299 0.000 2.595 29 I HA 0.467 4.637 4.170 -0.000 0.000 0.275 29 I C 1.329 177.662 176.117 0.359 0.000 1.092 29 I CA 0.281 61.736 61.300 0.258 0.000 1.145 29 I CB 0.667 38.741 38.000 0.123 0.000 1.276 29 I HN 1.620 nan 8.210 nan 0.000 0.497 30 G N 3.664 112.643 108.800 0.299 0.000 2.309 30 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.286 30 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.286 30 G C 0.344 175.351 174.900 0.178 0.000 1.002 30 G CA 0.545 45.783 45.100 0.230 0.000 0.786 30 G HN 0.867 nan 8.290 nan 0.000 0.511 31 H N 0.945 120.120 119.070 0.176 0.000 3.291 31 H HA 0.417 4.973 4.556 -0.000 0.000 0.256 31 H C 1.142 176.505 175.328 0.058 0.000 1.315 31 H CA -1.068 55.057 56.048 0.128 0.000 1.521 31 H CB -0.110 29.739 29.762 0.145 0.000 1.621 31 H HN 0.110 nan 8.280 nan 0.000 0.498 32 L N 5.280 126.312 121.223 -0.317 0.000 2.506 32 L HA -0.002 4.337 4.340 -0.000 0.000 0.281 32 L C 0.310 177.034 176.870 -0.244 0.000 1.228 32 L CA 0.534 55.237 54.840 -0.229 0.000 0.850 32 L CB -0.352 41.555 42.059 -0.253 0.000 1.110 32 L HN 0.697 nan 8.230 nan 0.000 0.496 33 L N 1.437 122.633 121.223 -0.044 0.000 2.356 33 L HA 0.617 4.956 4.340 -0.000 0.000 0.277 33 L C 0.647 177.534 176.870 0.027 0.000 0.996 33 L CA 0.015 54.887 54.840 0.053 0.000 0.822 33 L CB 1.774 43.923 42.059 0.149 0.000 1.256 33 L HN 0.915 nan 8.230 nan 0.000 0.413 34 G N 3.369 112.163 108.800 -0.010 0.000 2.318 34 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.172 34 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.172 34 G C 0.178 175.027 174.900 -0.085 0.000 1.002 34 G CA -0.705 44.381 45.100 -0.022 0.000 0.697 34 G HN 0.448 nan 8.290 nan 0.000 0.483 35 I N 2.566 123.059 120.570 -0.129 0.000 2.577 35 I HA 0.406 4.575 4.170 -0.000 0.000 0.299 35 I C 0.974 177.037 176.117 -0.090 0.000 1.157 35 I CA 1.191 62.410 61.300 -0.134 0.000 1.418 35 I CB -0.027 37.877 38.000 -0.159 0.000 1.467 35 I HN 0.247 nan 8.210 nan 0.000 0.624 36 G N 3.920 112.686 108.800 -0.057 0.000 2.740 36 G HA2 0.386 4.346 3.960 -0.000 0.000 0.296 36 G HA3 0.386 4.346 3.960 -0.000 0.000 0.296 36 G C -0.215 174.675 174.900 -0.017 0.000 1.439 36 G CA -0.366 44.676 45.100 -0.096 0.000 1.066 36 G HN 0.645 nan 8.290 nan 0.000 0.527 37 H N 1.599 120.654 119.070 -0.024 0.000 2.862 37 H HA -0.149 4.406 4.556 -0.000 0.000 0.290 37 H C 1.372 176.686 175.328 -0.024 0.000 1.211 37 H CA 1.133 57.169 56.048 -0.020 0.000 1.140 37 H CB -1.431 28.323 29.762 -0.014 0.000 1.341 37 H HN 0.967 nan 8.280 nan 0.000 0.392 38 L N -2.612 118.631 121.223 0.033 0.000 4.291 38 L HA -0.266 4.074 4.340 -0.000 0.000 0.413 38 L C -0.121 176.755 176.870 0.010 0.000 1.162 38 L CA 0.686 55.533 54.840 0.010 0.000 0.961 38 L CB -1.259 40.812 42.059 0.021 0.000 2.095 38 L HN 0.185 nan 8.230 nan 0.000 0.838 39 L N -0.371 120.860 121.223 0.014 0.000 2.349 39 L HA 0.453 4.793 4.340 -0.000 0.000 0.278 39 L C 0.461 177.303 176.870 -0.046 0.000 0.996 39 L CA -0.194 54.650 54.840 0.005 0.000 0.825 39 L CB 1.911 43.994 42.059 0.041 0.000 1.243 39 L HN -0.109 nan 8.230 nan 0.000 0.412 40 T N 2.206 116.705 114.554 -0.091 0.000 3.327 40 T HA 0.327 4.677 4.350 -0.000 0.000 0.244 40 T C -0.274 174.224 174.700 -0.335 0.000 1.074 40 T CA -0.371 61.578 62.100 -0.252 0.000 1.156 40 T CB -0.214 68.456 68.868 -0.330 0.000 1.087 40 T HN 0.408 nan 8.240 nan 0.000 0.575 41 K N 1.490 121.838 120.400 -0.087 0.000 2.464 41 K HA 0.533 4.853 4.320 -0.000 0.000 0.253 41 K C -0.654 176.027 176.600 0.136 0.000 0.933 41 K CA -0.849 55.520 56.287 0.137 0.000 0.801 41 K CB 2.142 34.814 32.500 0.288 0.000 1.271 41 K HN 0.227 nan 8.250 nan 0.000 0.430 42 S N 1.246 117.086 115.700 0.233 0.000 2.532 42 S HA 0.298 4.767 4.470 -0.000 0.000 0.318 42 S C -2.121 172.667 174.600 0.314 0.000 1.083 42 S CA -1.350 56.991 58.200 0.235 0.000 1.131 42 S CB 1.147 64.480 63.200 0.222 0.000 0.973 42 S HN 0.317 nan 8.310 nan 0.000 0.468 43 P HA -0.039 nan 4.420 nan 0.000 0.215 43 P C 0.519 177.949 177.300 0.216 0.000 1.153 43 P CA 0.919 64.128 63.100 0.183 0.000 0.853 43 P CB 0.178 31.942 31.700 0.107 0.000 0.788 44 S N -1.468 114.309 115.700 0.130 0.000 2.578 44 S HA 0.292 4.762 4.470 -0.000 0.000 0.301 44 S C 0.777 175.275 174.600 -0.170 0.000 1.091 44 S CA -0.853 57.373 58.200 0.044 0.000 1.032 44 S CB 0.376 63.584 63.200 0.013 0.000 1.064 44 S HN -0.116 nan 8.310 nan 0.000 0.508 45 L N 3.821 124.893 121.223 -0.250 0.000 2.191 45 L HA -0.070 4.269 4.340 -0.000 0.000 0.212 45 L C 1.274 177.989 176.870 -0.259 0.000 1.103 45 L CA 1.949 56.508 54.840 -0.470 0.000 0.769 45 L CB -1.492 40.406 42.059 -0.268 0.000 0.908 45 L HN 0.715 nan 8.230 nan 0.000 0.438 46 N N 0.449 119.068 118.700 -0.135 0.000 2.106 46 N HA -0.112 4.628 4.740 -0.000 0.000 0.188 46 N C 1.985 177.449 175.510 -0.077 0.000 1.029 46 N CA 1.608 54.610 53.050 -0.080 0.000 0.848 46 N CB -0.317 38.146 38.487 -0.040 0.000 1.007 46 N HN 0.373 nan 8.380 nan 0.000 0.423 47 A N 0.933 123.710 122.820 -0.072 0.000 1.858 47 A HA 0.003 4.323 4.320 -0.000 0.000 0.216 47 A C 2.295 179.849 177.584 -0.051 0.000 1.190 47 A CA 1.898 53.911 52.037 -0.039 0.000 0.617 47 A CB -1.204 17.795 19.000 -0.002 0.000 0.827 47 A HN 0.326 nan 8.150 nan 0.000 0.443 48 A N -0.528 122.223 122.820 -0.115 0.000 1.972 48 A HA -0.155 4.165 4.320 -0.000 0.000 0.219 48 A C 2.095 179.633 177.584 -0.076 0.000 1.169 48 A CA 1.822 53.804 52.037 -0.093 0.000 0.635 48 A CB -0.408 18.474 19.000 -0.197 0.000 0.810 48 A HN 0.563 nan 8.150 nan 0.000 0.446 49 K N 0.095 120.431 120.400 -0.107 0.000 2.057 49 K HA -0.099 4.221 4.320 -0.000 0.000 0.207 49 K C 2.380 178.961 176.600 -0.031 0.000 1.049 49 K CA 1.539 57.789 56.287 -0.062 0.000 0.931 49 K CB -0.177 32.284 32.500 -0.065 0.000 0.714 49 K HN 0.534 nan 8.250 nan 0.000 0.440 50 S N 1.342 117.024 115.700 -0.028 0.000 2.351 50 S HA -0.236 4.234 4.470 -0.000 0.000 0.220 50 S C 1.912 176.509 174.600 -0.006 0.000 1.035 50 S CA 1.442 59.634 58.200 -0.013 0.000 1.031 50 S CB -0.416 62.779 63.200 -0.009 0.000 0.928 50 S HN 0.394 nan 8.310 nan 0.000 0.433 51 E N 0.866 121.066 120.200 0.000 0.000 2.086 51 E HA -0.251 4.099 4.350 -0.000 0.000 0.200 51 E C 2.076 178.680 176.600 0.006 0.000 1.012 51 E CA 1.371 57.776 56.400 0.009 0.000 0.812 51 E CB -0.223 29.491 29.700 0.024 0.000 0.743 51 E HN 0.307 nan 8.360 nan 0.000 0.453 52 L N 1.946 123.173 121.223 0.006 0.000 1.970 52 L HA -0.224 4.116 4.340 -0.000 0.000 0.212 52 L C 1.915 178.779 176.870 -0.009 0.000 1.071 52 L CA 2.222 57.062 54.840 0.000 0.000 0.751 52 L CB -0.646 41.416 42.059 0.006 0.000 0.889 52 L HN 0.153 nan 8.230 nan 0.000 0.432 53 D N -0.364 120.031 120.400 -0.009 0.000 2.190 53 D HA -0.246 4.394 4.640 -0.000 0.000 0.200 53 D C 2.024 178.317 176.300 -0.011 0.000 0.992 53 D CA 1.794 55.787 54.000 -0.010 0.000 0.854 53 D CB -0.003 40.791 40.800 -0.010 0.000 0.936 53 D HN 0.622 nan 8.370 nan 0.000 0.462 54 K N 0.439 120.833 120.400 -0.009 0.000 2.202 54 K HA 0.230 4.549 4.320 -0.000 0.000 0.201 54 K C 2.184 178.775 176.600 -0.015 0.000 1.051 54 K CA 0.667 56.948 56.287 -0.010 0.000 0.977 54 K CB -0.018 32.478 32.500 -0.006 0.000 0.792 54 K HN -0.062 nan 8.250 nan 0.000 0.469 55 A N 2.154 124.963 122.820 -0.017 0.000 1.837 55 A HA -0.171 4.149 4.320 -0.000 0.000 0.216 55 A C 2.160 179.722 177.584 -0.037 0.000 1.210 55 A CA 1.983 54.003 52.037 -0.029 0.000 0.632 55 A CB -0.857 18.121 19.000 -0.037 0.000 0.843 55 A HN 0.267 nan 8.150 nan 0.000 0.448 56 I N -1.021 119.525 120.570 -0.039 0.000 2.099 56 I HA 0.004 4.174 4.170 -0.000 0.000 0.239 56 I C 1.748 177.848 176.117 -0.029 0.000 1.066 56 I CA 2.025 63.302 61.300 -0.038 0.000 1.324 56 I CB -0.546 37.434 38.000 -0.034 0.000 1.037 56 I HN 0.722 nan 8.210 nan 0.000 0.401 57 G N 0.140 108.927 108.800 -0.022 0.000 2.338 57 G HA2 -0.045 3.915 3.960 -0.000 0.000 0.115 57 G HA3 -0.045 3.915 3.960 -0.000 0.000 0.115 57 G C 0.026 174.917 174.900 -0.015 0.000 1.053 57 G CA -0.233 44.856 45.100 -0.018 0.000 0.733 57 G HN 0.286 nan 8.290 nan 0.000 0.482 58 R N -1.131 119.361 120.500 -0.013 0.000 3.012 58 R HA 0.205 4.545 4.340 -0.000 0.000 0.287 58 R C -1.840 174.454 176.300 -0.009 0.000 0.990 58 R CA -0.764 55.329 56.100 -0.011 0.000 0.839 58 R CB 0.070 30.363 30.300 -0.011 0.000 1.317 58 R HN 0.226 nan 8.270 nan 0.000 0.518 59 N N 0.361 119.056 118.700 -0.007 0.000 2.469 59 N HA 0.106 4.845 4.740 -0.000 0.000 0.239 59 N C 0.369 175.876 175.510 -0.005 0.000 1.053 59 N CA 0.230 53.276 53.050 -0.007 0.000 0.937 59 N CB 0.919 39.402 38.487 -0.006 0.000 1.163 59 N HN 0.511 nan 8.380 nan 0.000 0.509 60 T N 0.307 114.858 114.554 -0.004 0.000 3.100 60 T HA 0.016 4.366 4.350 -0.000 0.000 0.253 60 T C 0.942 175.643 174.700 0.002 0.000 1.118 60 T CA -0.060 62.040 62.100 -0.001 0.000 1.058 60 T CB -0.398 68.471 68.868 0.001 0.000 0.953 60 T HN 0.591 nan 8.240 nan 0.000 0.515 61 N N 1.391 120.089 118.700 -0.002 0.000 2.644 61 N HA -0.227 4.513 4.740 -0.000 0.000 0.248 61 N C 1.000 176.511 175.510 0.002 0.000 1.150 61 N CA 1.439 54.488 53.050 -0.002 0.000 0.727 61 N CB -1.498 36.989 38.487 0.001 0.000 1.091 61 N HN 0.985 nan 8.380 nan 0.000 0.556 62 G N -3.298 105.505 108.800 0.004 0.000 2.141 62 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.231 62 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.231 62 G C -0.246 174.676 174.900 0.037 0.000 0.984 62 G CA 0.100 45.209 45.100 0.015 0.000 0.660 62 G HN 0.885 nan 8.290 nan 0.000 0.525 63 V N 1.704 121.636 119.914 0.028 0.000 2.789 63 V HA 0.843 4.963 4.120 -0.000 0.000 0.311 63 V C 0.591 176.701 176.094 0.026 0.000 1.073 63 V CA -0.452 61.869 62.300 0.034 0.000 0.921 63 V CB 1.989 33.827 31.823 0.025 0.000 1.009 63 V HN 0.757 nan 8.190 nan 0.000 0.426 64 I N 0.713 121.302 120.570 0.032 0.000 3.516 64 I HA 0.912 5.082 4.170 -0.000 0.000 0.297 64 I C -0.087 176.041 176.117 0.019 0.000 1.139 64 I CA -0.723 60.589 61.300 0.019 0.000 1.020 64 I CB 2.543 40.553 38.000 0.016 0.000 1.341 64 I HN 0.653 nan 8.210 nan 0.000 0.490 65 T N -1.780 112.779 114.554 0.008 0.000 2.940 65 T HA 0.312 4.661 4.350 -0.000 0.000 0.288 65 T C 0.687 175.395 174.700 0.013 0.000 1.033 65 T CA -0.688 61.417 62.100 0.008 0.000 1.033 65 T CB 2.235 71.099 68.868 -0.005 0.000 1.079 65 T HN 0.880 nan 8.240 nan 0.000 0.496 66 K N 0.638 121.059 120.400 0.035 0.000 2.077 66 K HA -0.284 4.036 4.320 -0.000 0.000 0.213 66 K C 1.238 177.823 176.600 -0.026 0.000 1.051 66 K CA 2.371 58.707 56.287 0.082 0.000 0.929 66 K CB -0.405 32.160 32.500 0.110 0.000 0.715 66 K HN 0.629 nan 8.250 nan 0.000 0.451 67 D N 0.532 120.895 120.400 -0.062 0.000 2.104 67 D HA -0.158 4.482 4.640 -0.000 0.000 0.194 67 D C 1.872 178.075 176.300 -0.161 0.000 0.994 67 D CA 1.544 55.463 54.000 -0.136 0.000 0.830 67 D CB -0.177 40.573 40.800 -0.083 0.000 0.959 67 D HN 0.456 nan 8.370 nan 0.000 0.452 68 E N 0.676 120.819 120.200 -0.094 0.000 2.051 68 E HA -0.116 4.234 4.350 -0.000 0.000 0.192 68 E C 2.157 178.701 176.600 -0.093 0.000 0.991 68 E CA 1.011 57.360 56.400 -0.085 0.000 0.799 68 E CB -0.129 29.541 29.700 -0.050 0.000 0.748 68 E HN 0.195 nan 8.360 nan 0.000 0.449 69 A N 1.605 124.393 122.820 -0.054 0.000 1.948 69 A HA -0.315 4.005 4.320 -0.000 0.000 0.220 69 A C 2.107 179.651 177.584 -0.067 0.000 1.177 69 A CA 1.910 53.955 52.037 0.013 0.000 0.636 69 A CB -0.544 18.538 19.000 0.136 0.000 0.815 69 A HN 0.313 nan 8.150 nan 0.000 0.449 70 E N -0.255 119.693 120.200 -0.419 0.000 2.031 70 E HA -0.196 4.154 4.350 -0.000 0.000 0.193 70 E C 0.910 177.349 176.600 -0.269 0.000 0.994 70 E CA 1.256 57.178 56.400 -0.797 0.000 0.800 70 E CB -0.070 28.923 29.700 -1.179 0.000 0.752 70 E HN 0.305 nan 8.360 nan 0.000 0.447 71 K N 0.267 120.544 120.400 -0.205 0.000 2.699 71 K HA 0.052 4.372 4.320 -0.000 0.000 0.205 71 K C 0.810 177.362 176.600 -0.080 0.000 1.008 71 K CA 0.366 56.581 56.287 -0.119 0.000 1.100 71 K CB 0.021 32.457 32.500 -0.107 0.000 0.878 71 K HN 0.247 nan 8.250 nan 0.000 0.496 72 L N -2.577 118.620 121.223 -0.044 0.000 2.860 72 L HA 0.130 4.470 4.340 -0.000 0.000 0.251 72 L C 1.374 178.319 176.870 0.126 0.000 1.041 72 L CA 0.046 54.871 54.840 -0.026 0.000 0.985 72 L CB -0.266 41.714 42.059 -0.132 0.000 1.656 72 L HN 0.098 nan 8.230 nan 0.000 0.526 73 F N 2.561 122.539 119.950 0.046 0.000 2.051 73 F HA -0.173 4.354 4.527 -0.000 0.000 0.296 73 F C 2.268 178.156 175.800 0.147 0.000 1.122 73 F CA 1.853 59.959 58.000 0.176 0.000 1.201 73 F CB -0.400 38.748 39.000 0.246 0.000 0.978 73 F HN 0.077 nan 8.300 nan 0.000 0.472 74 N N 0.630 119.268 118.700 -0.105 0.000 2.137 74 N HA -0.223 4.517 4.740 -0.000 0.000 0.190 74 N C 1.820 177.249 175.510 -0.136 0.000 1.017 74 N CA 1.732 54.669 53.050 -0.189 0.000 0.859 74 N CB -0.625 37.815 38.487 -0.078 0.000 1.002 74 N HN 0.583 nan 8.380 nan 0.000 0.428 75 Q N 0.394 120.157 119.800 -0.062 0.000 2.046 75 Q HA -0.088 4.252 4.340 -0.000 0.000 0.200 75 Q C 1.161 177.155 176.000 -0.010 0.000 0.975 75 Q CA 0.944 56.731 55.803 -0.027 0.000 0.836 75 Q CB -0.060 28.675 28.738 -0.004 0.000 0.896 75 Q HN 0.321 nan 8.270 nan 0.000 0.428 76 D N 0.178 120.602 120.400 0.041 0.000 2.149 76 D HA -0.129 4.511 4.640 -0.000 0.000 0.198 76 D C 1.976 178.290 176.300 0.023 0.000 0.990 76 D CA 0.857 54.907 54.000 0.083 0.000 0.839 76 D CB -0.032 40.932 40.800 0.274 0.000 0.948 76 D HN 0.041 nan 8.370 nan 0.000 0.460 77 V N 1.425 121.281 119.914 -0.096 0.000 2.244 77 V HA -0.230 3.889 4.120 -0.000 0.000 0.244 77 V C 1.923 177.993 176.094 -0.041 0.000 1.042 77 V CA 1.841 64.078 62.300 -0.104 0.000 1.006 77 V CB -0.519 31.090 31.823 -0.358 0.000 0.641 77 V HN 0.033 nan 8.190 nan 0.000 0.446 78 D N 0.632 120.997 120.400 -0.057 0.000 2.133 78 D HA -0.193 4.447 4.640 -0.000 0.000 0.195 78 D C 2.181 178.460 176.300 -0.036 0.000 0.997 78 D CA 1.783 55.763 54.000 -0.033 0.000 0.840 78 D CB -0.544 40.237 40.800 -0.030 0.000 0.947 78 D HN 0.437 nan 8.370 nan 0.000 0.452 79 A N 0.872 123.669 122.820 -0.038 0.000 1.892 79 A HA -0.127 4.193 4.320 -0.000 0.000 0.218 79 A C 2.320 179.864 177.584 -0.068 0.000 1.188 79 A CA 2.688 54.695 52.037 -0.050 0.000 0.631 79 A CB -0.918 18.053 19.000 -0.049 0.000 0.822 79 A HN 0.268 nan 8.150 nan 0.000 0.447 80 A N -0.813 121.969 122.820 -0.064 0.000 1.898 80 A HA 0.057 4.377 4.320 -0.000 0.000 0.216 80 A C 2.205 179.739 177.584 -0.083 0.000 1.181 80 A CA 1.609 53.601 52.037 -0.074 0.000 0.620 80 A CB -0.911 18.070 19.000 -0.030 0.000 0.819 80 A HN 0.416 nan 8.150 nan 0.000 0.442 81 V N 0.161 120.029 119.914 -0.076 0.000 2.392 81 V HA -0.260 3.860 4.120 -0.000 0.000 0.249 81 V C 2.538 178.520 176.094 -0.187 0.000 1.059 81 V CA 2.220 64.417 62.300 -0.172 0.000 1.051 81 V CB -0.819 30.949 31.823 -0.091 0.000 0.658 81 V HN 0.642 nan 8.190 nan 0.000 0.455 82 R N -0.005 120.428 120.500 -0.111 0.000 2.341 82 R HA -0.096 4.244 4.340 -0.000 0.000 0.213 82 R C 1.934 178.176 176.300 -0.096 0.000 1.082 82 R CA 1.139 57.184 56.100 -0.092 0.000 1.017 82 R CB -0.231 30.030 30.300 -0.063 0.000 0.860 82 R HN 0.585 nan 8.270 nan 0.000 0.473 83 G N -0.666 108.068 108.800 -0.110 0.000 2.748 83 G HA2 0.013 3.973 3.960 -0.000 0.000 0.204 83 G HA3 0.013 3.973 3.960 -0.000 0.000 0.204 83 G C 1.227 176.065 174.900 -0.104 0.000 1.095 83 G CA -0.278 44.767 45.100 -0.093 0.000 0.775 83 G HN 0.161 nan 8.290 nan 0.000 0.531 84 I N 0.925 121.403 120.570 -0.153 0.000 2.315 84 I HA -0.079 4.091 4.170 -0.000 0.000 0.248 84 I C 2.446 178.459 176.117 -0.173 0.000 1.117 84 I CA 0.811 62.002 61.300 -0.182 0.000 1.404 84 I CB -0.000 37.791 38.000 -0.347 0.000 1.071 84 I HN 0.091 nan 8.210 nan 0.000 0.419 85 L N -0.005 121.102 121.223 -0.193 0.000 2.201 85 L HA -0.144 4.195 4.340 -0.000 0.000 0.212 85 L C 2.565 179.395 176.870 -0.066 0.000 1.105 85 L CA 0.910 55.675 54.840 -0.125 0.000 0.775 85 L CB -0.575 41.417 42.059 -0.113 0.000 0.913 85 L HN 0.230 nan 8.230 nan 0.000 0.440 86 R N 0.336 120.797 120.500 -0.066 0.000 2.236 86 R HA -0.040 4.300 4.340 -0.000 0.000 0.208 86 R C 0.758 177.038 176.300 -0.033 0.000 1.036 86 R CA 0.175 56.249 56.100 -0.043 0.000 1.001 86 R CB 0.145 30.418 30.300 -0.045 0.000 0.896 86 R HN 0.209 nan 8.270 nan 0.000 0.464 87 N N 0.505 119.183 118.700 -0.038 0.000 2.462 87 N HA 0.071 4.811 4.740 -0.000 0.000 0.242 87 N C 0.014 175.519 175.510 -0.009 0.000 1.010 87 N CA 0.084 53.121 53.050 -0.023 0.000 0.939 87 N CB 1.732 40.203 38.487 -0.027 0.000 1.127 87 N HN 0.151 nan 8.380 nan 0.000 0.509 88 A N 3.787 126.605 122.820 -0.002 0.000 2.225 88 A HA -0.121 4.199 4.320 -0.000 0.000 0.215 88 A C 2.008 179.601 177.584 0.015 0.000 1.164 88 A CA 1.124 53.165 52.037 0.007 0.000 0.710 88 A CB -0.029 18.974 19.000 0.005 0.000 0.780 88 A HN 0.730 nan 8.150 nan 0.000 0.473 89 K N -0.446 119.964 120.400 0.016 0.000 2.102 89 K HA 0.188 4.508 4.320 -0.000 0.000 0.206 89 K C 1.706 178.327 176.600 0.035 0.000 1.031 89 K CA 0.553 56.855 56.287 0.024 0.000 0.962 89 K CB -0.226 32.289 32.500 0.024 0.000 0.811 89 K HN 0.378 nan 8.250 nan 0.000 0.453 90 L N 1.414 122.659 121.223 0.036 0.000 2.083 90 L HA -0.148 4.191 4.340 -0.000 0.000 0.209 90 L C 2.592 179.520 176.870 0.095 0.000 1.083 90 L CA 1.186 56.061 54.840 0.059 0.000 0.752 90 L CB -0.483 41.599 42.059 0.040 0.000 0.899 90 L HN 0.246 nan 8.230 nan 0.000 0.433 91 K N 0.412 120.848 120.400 0.060 0.000 1.988 91 K HA -0.214 4.106 4.320 -0.000 0.000 0.221 91 K C -0.325 176.353 176.600 0.130 0.000 1.053 91 K CA 2.399 58.736 56.287 0.084 0.000 0.959 91 K CB -1.097 31.425 32.500 0.036 0.000 0.728 91 K HN 0.183 nan 8.250 nan 0.000 0.447 92 P HA -0.180 nan 4.420 nan 0.000 0.216 92 P C 1.538 178.894 177.300 0.094 0.000 1.154 92 P CA 1.613 64.759 63.100 0.077 0.000 0.865 92 P CB -0.159 31.570 31.700 0.048 0.000 0.789 93 V N -1.019 118.955 119.914 0.100 0.000 2.343 93 V HA -0.245 3.875 4.120 -0.000 0.000 0.247 93 V C 2.693 178.879 176.094 0.153 0.000 1.051 93 V CA 1.881 64.244 62.300 0.104 0.000 1.036 93 V CB -1.800 30.076 31.823 0.088 0.000 0.654 93 V HN -0.011 nan 8.190 nan 0.000 0.451 94 Y N 1.301 121.636 120.300 0.059 0.000 2.293 94 Y HA -0.209 4.341 4.550 -0.000 0.000 0.291 94 Y C 2.363 178.304 175.900 0.068 0.000 1.137 94 Y CA 1.773 59.915 58.100 0.070 0.000 1.202 94 Y CB -0.187 38.306 38.460 0.055 0.000 0.990 94 Y HN 0.305 nan 8.280 nan 0.000 0.537 95 D N -0.425 120.096 120.400 0.203 0.000 2.087 95 D HA -0.230 4.410 4.640 -0.000 0.000 0.192 95 D C 2.485 178.797 176.300 0.021 0.000 0.993 95 D CA 2.017 56.084 54.000 0.111 0.000 0.828 95 D CB -0.792 40.075 40.800 0.111 0.000 0.968 95 D HN 0.482 nan 8.370 nan 0.000 0.448 96 S N 0.599 116.326 115.700 0.045 0.000 2.387 96 S HA -0.169 4.301 4.470 -0.000 0.000 0.230 96 S C 1.280 175.915 174.600 0.060 0.000 1.035 96 S CA 0.503 58.733 58.200 0.052 0.000 1.014 96 S CB -0.829 62.409 63.200 0.064 0.000 0.836 96 S HN 0.196 nan 8.310 nan 0.000 0.466 97 L N 3.449 124.685 121.223 0.021 0.000 2.461 97 L HA 0.215 4.555 4.340 -0.000 0.000 0.272 97 L C 0.878 177.707 176.870 -0.069 0.000 1.197 97 L CA -0.434 54.416 54.840 0.016 0.000 0.836 97 L CB 0.132 42.187 42.059 -0.007 0.000 1.105 97 L HN 0.513 nan 8.230 nan 0.000 0.477 98 D N 1.890 122.268 120.400 -0.036 0.000 2.398 98 D HA 0.137 4.777 4.640 -0.000 0.000 0.247 98 D C 0.810 177.052 176.300 -0.096 0.000 1.227 98 D CA -0.055 53.913 54.000 -0.052 0.000 0.980 98 D CB 1.367 42.143 40.800 -0.041 0.000 1.106 98 D HN 0.552 nan 8.370 nan 0.000 0.493 99 A N 0.869 123.655 122.820 -0.057 0.000 1.849 99 A HA -0.186 4.134 4.320 -0.000 0.000 0.217 99 A C 2.485 180.036 177.584 -0.057 0.000 1.202 99 A CA 2.686 54.708 52.037 -0.025 0.000 0.629 99 A CB -1.271 17.761 19.000 0.054 0.000 0.834 99 A HN 0.492 nan 8.150 nan 0.000 0.447 100 V N 0.227 120.067 119.914 -0.124 0.000 2.250 100 V HA -0.335 3.785 4.120 -0.000 0.000 0.250 100 V C 2.491 178.322 176.094 -0.438 0.000 1.060 100 V CA 2.412 64.471 62.300 -0.402 0.000 1.030 100 V CB -1.017 30.451 31.823 -0.591 0.000 0.643 100 V HN 0.535 nan 8.190 nan 0.000 0.445 101 R N -0.479 119.816 120.500 -0.343 0.000 2.328 101 R HA -0.029 4.311 4.340 -0.000 0.000 0.207 101 R C 2.391 178.594 176.300 -0.162 0.000 1.056 101 R CA 0.651 56.577 56.100 -0.291 0.000 1.016 101 R CB -0.230 29.955 30.300 -0.191 0.000 0.872 101 R HN 0.563 nan 8.270 nan 0.000 0.471 102 R N -0.049 120.358 120.500 -0.155 0.000 2.100 102 R HA 0.087 4.427 4.340 -0.000 0.000 0.220 102 R C 2.239 178.531 176.300 -0.014 0.000 1.091 102 R CA 0.916 56.959 56.100 -0.095 0.000 0.986 102 R CB -0.111 30.071 30.300 -0.197 0.000 0.888 102 R HN 0.104 nan 8.270 nan 0.000 0.444 103 A N 1.541 124.332 122.820 -0.048 0.000 1.933 103 A HA -0.118 4.202 4.320 -0.000 0.000 0.218 103 A C 2.356 179.884 177.584 -0.094 0.000 1.175 103 A CA 1.661 53.708 52.037 0.017 0.000 0.628 103 A CB -0.561 18.537 19.000 0.164 0.000 0.814 103 A HN 0.372 nan 8.150 nan 0.000 0.444 104 A N -0.636 121.980 122.820 -0.340 0.000 1.908 104 A HA -0.091 4.229 4.320 -0.000 0.000 0.218 104 A C 2.163 179.546 177.584 -0.336 0.000 1.181 104 A CA 1.796 53.450 52.037 -0.638 0.000 0.627 104 A CB -0.521 17.430 19.000 -1.747 0.000 0.818 104 A HN 0.602 nan 8.150 nan 0.000 0.445 105 L N -0.579 120.602 121.223 -0.070 0.000 2.095 105 L HA 0.099 4.439 4.340 -0.000 0.000 0.204 105 L C 2.126 179.091 176.870 0.158 0.000 1.080 105 L CA 1.212 56.179 54.840 0.211 0.000 0.759 105 L CB -0.171 42.090 42.059 0.336 0.000 0.914 105 L HN 0.396 nan 8.230 nan 0.000 0.439 106 I N -0.142 120.527 120.570 0.165 0.000 2.756 106 I HA -0.213 3.956 4.170 -0.000 0.000 0.262 106 I C 2.014 178.267 176.117 0.226 0.000 1.225 106 I CA 0.608 62.039 61.300 0.219 0.000 1.472 106 I CB -0.482 37.646 38.000 0.214 0.000 1.094 106 I HN 0.424 nan 8.210 nan 0.000 0.454 107 N N 1.490 120.257 118.700 0.112 0.000 2.207 107 N HA -0.091 4.648 4.740 -0.000 0.000 0.182 107 N C 1.899 177.509 175.510 0.167 0.000 1.020 107 N CA 1.322 54.429 53.050 0.096 0.000 0.858 107 N CB 0.045 38.566 38.487 0.057 0.000 0.991 107 N HN 0.268 nan 8.380 nan 0.000 0.427 108 M N -0.035 119.618 119.600 0.088 0.000 2.296 108 M HA -0.066 4.414 4.480 -0.000 0.000 0.265 108 M C 2.005 178.314 176.300 0.015 0.000 1.064 108 M CA 0.696 55.970 55.300 -0.043 0.000 1.109 108 M CB 0.089 32.523 32.600 -0.278 0.000 1.396 108 M HN -0.069 nan 8.290 nan 0.000 0.430 109 V N -0.364 119.621 119.914 0.118 0.000 2.453 109 V HA -0.209 3.910 4.120 -0.000 0.000 0.247 109 V C 2.006 178.208 176.094 0.181 0.000 1.048 109 V CA 1.670 64.045 62.300 0.125 0.000 1.049 109 V CB -0.641 31.264 31.823 0.137 0.000 0.672 109 V HN 0.268 nan 8.190 nan 0.000 0.457 110 F N 0.137 120.127 119.950 0.068 0.000 2.206 110 F HA -0.118 4.409 4.527 -0.000 0.000 0.298 110 F C 2.553 178.409 175.800 0.093 0.000 1.090 110 F CA 1.756 59.815 58.000 0.098 0.000 1.323 110 F CB -0.418 38.676 39.000 0.156 0.000 1.028 110 F HN 0.118 nan 8.300 nan 0.000 0.492 111 Q N 0.024 120.009 119.800 0.310 0.000 2.020 111 Q HA -0.171 4.169 4.340 -0.000 0.000 0.198 111 Q C 2.058 178.158 176.000 0.166 0.000 0.974 111 Q CA 1.936 57.881 55.803 0.236 0.000 0.829 111 Q CB 0.002 28.905 28.738 0.274 0.000 0.894 111 Q HN 0.516 nan 8.270 nan 0.000 0.433 112 M N -2.916 116.747 119.600 0.106 0.000 2.379 112 M HA 0.376 4.855 4.480 -0.000 0.000 0.265 112 M C 0.463 176.793 176.300 0.051 0.000 1.095 112 M CA 0.791 56.141 55.300 0.082 0.000 1.075 112 M CB 1.655 34.293 32.600 0.064 0.000 1.443 112 M HN 0.114 nan 8.290 nan 0.000 0.519 113 G N 1.797 110.615 108.800 0.030 0.000 2.612 113 G HA2 -0.194 3.765 3.960 -0.000 0.000 0.686 113 G HA3 -0.194 3.765 3.960 -0.000 0.000 0.686 113 G C -0.288 174.613 174.900 0.002 0.000 1.274 113 G CA 0.001 45.105 45.100 0.006 0.000 0.849 113 G HN 0.466 nan 8.290 nan 0.000 0.595 114 E N -0.992 119.203 120.200 -0.008 0.000 2.204 114 E HA -0.068 4.282 4.350 -0.000 0.000 0.194 114 E C 2.481 179.090 176.600 0.016 0.000 0.989 114 E CA 1.878 58.275 56.400 -0.004 0.000 0.824 114 E CB -0.020 29.669 29.700 -0.019 0.000 0.756 114 E HN 0.540 nan 8.360 nan 0.000 0.477 115 T N -0.680 113.888 114.554 0.024 0.000 2.851 115 T HA -0.026 4.324 4.350 -0.000 0.000 0.262 115 T C 1.609 176.352 174.700 0.073 0.000 1.043 115 T CA 0.851 62.974 62.100 0.038 0.000 1.140 115 T CB -0.427 68.459 68.868 0.031 0.000 0.872 115 T HN 0.360 nan 8.240 nan 0.000 0.446 116 G N 1.508 110.359 108.800 0.084 0.000 2.587 116 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.217 116 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.217 116 G C 1.694 176.751 174.900 0.261 0.000 1.240 116 G CA 1.073 46.268 45.100 0.157 0.000 0.794 116 G HN 0.374 nan 8.290 nan 0.000 0.580 117 V N 1.752 121.714 119.914 0.080 0.000 2.278 117 V HA -0.244 3.876 4.120 -0.000 0.000 0.251 117 V C 3.345 179.507 176.094 0.114 0.000 1.062 117 V CA 2.394 64.650 62.300 -0.073 0.000 1.038 117 V CB -0.898 30.851 31.823 -0.124 0.000 0.646 117 V HN 0.532 nan 8.190 nan 0.000 0.447 118 A N -0.103 122.779 122.820 0.105 0.000 2.125 118 A HA -0.025 4.295 4.320 -0.000 0.000 0.219 118 A C 2.288 179.959 177.584 0.144 0.000 1.156 118 A CA 1.520 53.617 52.037 0.099 0.000 0.671 118 A CB -0.858 18.175 19.000 0.056 0.000 0.794 118 A HN 0.582 nan 8.150 nan 0.000 0.459 119 G N -1.046 107.881 108.800 0.212 0.000 2.448 119 G HA2 0.002 3.962 3.960 -0.000 0.000 0.218 119 G HA3 0.002 3.962 3.960 -0.000 0.000 0.218 119 G C 0.449 175.398 174.900 0.082 0.000 1.135 119 G CA 0.141 45.310 45.100 0.115 0.000 0.784 119 G HN 0.406 nan 8.290 nan 0.000 0.543 120 F N 2.528 122.461 119.950 -0.028 0.000 2.651 120 F HA 0.235 4.762 4.527 -0.000 0.000 0.369 120 F C 1.960 177.744 175.800 -0.027 0.000 1.187 120 F CA -0.416 57.568 58.000 -0.027 0.000 1.335 120 F CB -0.917 38.050 39.000 -0.055 0.000 1.707 120 F HN -0.107 nan 8.300 nan 0.000 0.637 121 T N -0.079 114.536 114.554 0.101 0.000 2.580 121 T HA -0.270 4.079 4.350 -0.000 0.000 0.265 121 T C 2.060 176.788 174.700 0.046 0.000 1.063 121 T CA 1.913 64.049 62.100 0.060 0.000 1.170 121 T CB -0.154 68.730 68.868 0.026 0.000 0.863 121 T HN 0.463 nan 8.240 nan 0.000 0.418 122 N N 1.121 119.842 118.700 0.036 0.000 2.205 122 N HA -0.076 4.664 4.740 -0.000 0.000 0.186 122 N C 2.068 177.593 175.510 0.026 0.000 1.015 122 N CA 1.299 54.363 53.050 0.023 0.000 0.862 122 N CB -0.291 38.205 38.487 0.016 0.000 0.986 122 N HN 0.331 nan 8.380 nan 0.000 0.429 123 S N 1.213 116.947 115.700 0.056 0.000 2.414 123 S HA 0.083 4.553 4.470 -0.000 0.000 0.227 123 S C 2.218 176.804 174.600 -0.024 0.000 1.022 123 S CA 0.375 58.591 58.200 0.028 0.000 0.958 123 S CB -0.083 63.163 63.200 0.077 0.000 0.797 123 S HN 0.197 nan 8.310 nan 0.000 0.493 124 L N 1.098 122.324 121.223 0.004 0.000 2.056 124 L HA -0.008 4.332 4.340 -0.000 0.000 0.207 124 L C 2.744 179.608 176.870 -0.009 0.000 1.078 124 L CA 1.118 55.950 54.840 -0.012 0.000 0.749 124 L CB -0.378 41.694 42.059 0.022 0.000 0.901 124 L HN 0.202 nan 8.230 nan 0.000 0.433 125 R N -0.039 120.459 120.500 -0.004 0.000 2.083 125 R HA -0.187 4.153 4.340 -0.000 0.000 0.237 125 R C 2.378 178.654 176.300 -0.041 0.000 1.137 125 R CA 1.784 57.874 56.100 -0.016 0.000 0.951 125 R CB -0.202 30.091 30.300 -0.012 0.000 0.851 125 R HN 0.272 nan 8.270 nan 0.000 0.434 126 M N 0.288 119.862 119.600 -0.043 0.000 2.117 126 M HA -0.175 4.305 4.480 -0.000 0.000 0.262 126 M C 2.171 178.402 176.300 -0.116 0.000 1.065 126 M CA 1.494 56.750 55.300 -0.073 0.000 1.114 126 M CB -0.058 32.515 32.600 -0.044 0.000 1.361 126 M HN 0.216 nan 8.290 nan 0.000 0.408 127 L N -0.564 120.625 121.223 -0.057 0.000 2.141 127 L HA -0.232 4.108 4.340 -0.000 0.000 0.209 127 L C 2.490 179.326 176.870 -0.057 0.000 1.094 127 L CA 1.112 55.965 54.840 0.021 0.000 0.763 127 L CB -0.616 41.483 42.059 0.066 0.000 0.908 127 L HN 0.357 nan 8.230 nan 0.000 0.437 128 Q N 0.697 120.465 119.800 -0.053 0.000 2.020 128 Q HA -0.237 4.102 4.340 -0.000 0.000 0.202 128 Q C 2.110 178.040 176.000 -0.116 0.000 0.982 128 Q CA 1.759 57.534 55.803 -0.046 0.000 0.838 128 Q CB -0.056 28.669 28.738 -0.022 0.000 0.899 128 Q HN 0.550 nan 8.270 nan 0.000 0.423 129 Q N -0.081 119.624 119.800 -0.157 0.000 2.482 129 Q HA -0.002 4.338 4.340 -0.000 0.000 0.209 129 Q C -0.166 175.638 176.000 -0.326 0.000 0.961 129 Q CA 0.780 56.474 55.803 -0.183 0.000 0.945 129 Q CB 0.217 28.871 28.738 -0.139 0.000 1.012 129 Q HN 0.299 nan 8.270 nan 0.000 0.515 130 K N 0.560 120.633 120.400 -0.545 0.000 3.299 130 K HA -0.119 4.201 4.320 -0.000 0.000 0.284 130 K C -0.772 175.098 176.600 -1.216 0.000 1.235 130 K CA 0.275 55.840 56.287 -1.203 0.000 0.833 130 K CB -1.173 30.803 32.500 -0.873 0.000 1.330 130 K HN 0.257 nan 8.250 nan 0.000 0.510 131 R N 0.508 120.609 120.500 -0.665 0.000 3.235 131 R HA 0.101 4.441 4.340 -0.000 0.000 0.232 131 R C 0.841 177.030 176.300 -0.185 0.000 1.475 131 R CA -0.270 55.606 56.100 -0.373 0.000 1.405 131 R CB -0.127 30.057 30.300 -0.194 0.000 1.266 131 R HN 0.242 nan 8.270 nan 0.000 0.650 132 W N 1.960 123.252 121.300 -0.012 0.000 2.119 132 W HA -0.270 4.389 4.660 -0.000 0.000 0.314 132 W C 1.761 178.279 176.519 -0.001 0.000 1.154 132 W CA 0.494 57.837 57.345 -0.003 0.000 1.103 132 W CB -0.254 29.215 29.460 0.014 0.000 1.165 132 W HN 0.451 nan 8.180 nan 0.000 0.469 133 D N 0.430 121.003 120.400 0.289 0.000 2.268 133 D HA -0.285 4.355 4.640 -0.000 0.000 0.189 133 D C 1.560 177.916 176.300 0.094 0.000 1.010 133 D CA 2.403 56.493 54.000 0.150 0.000 0.862 133 D CB -0.947 39.917 40.800 0.106 0.000 0.943 133 D HN 0.469 nan 8.370 nan 0.000 0.451 134 E N 0.877 121.112 120.200 0.058 0.000 2.130 134 E HA -0.162 4.188 4.350 -0.000 0.000 0.196 134 E C 2.218 178.841 176.600 0.038 0.000 0.998 134 E CA 1.045 57.462 56.400 0.027 0.000 0.806 134 E CB -0.135 29.561 29.700 -0.008 0.000 0.738 134 E HN 0.311 nan 8.360 nan 0.000 0.459 135 A N 1.447 124.303 122.820 0.060 0.000 1.930 135 A HA -0.035 4.285 4.320 -0.000 0.000 0.217 135 A C 2.369 179.997 177.584 0.073 0.000 1.175 135 A CA 1.481 53.552 52.037 0.057 0.000 0.627 135 A CB -0.503 18.539 19.000 0.070 0.000 0.815 135 A HN 0.287 nan 8.150 nan 0.000 0.443 136 A N -0.340 122.543 122.820 0.105 0.000 1.845 136 A HA -0.034 4.286 4.320 -0.000 0.000 0.215 136 A C 2.153 179.785 177.584 0.079 0.000 1.195 136 A CA 1.794 53.901 52.037 0.118 0.000 0.616 136 A CB -1.244 17.828 19.000 0.120 0.000 0.832 136 A HN 0.470 nan 8.150 nan 0.000 0.443 137 V N 1.481 121.423 119.914 0.046 0.000 2.363 137 V HA -0.320 3.800 4.120 -0.000 0.000 0.254 137 V C 2.463 178.566 176.094 0.015 0.000 1.074 137 V CA 2.350 64.656 62.300 0.010 0.000 1.069 137 V CB -0.985 30.844 31.823 0.010 0.000 0.659 137 V HN 0.704 nan 8.190 nan 0.000 0.455 138 N N -0.474 118.254 118.700 0.048 0.000 2.354 138 N HA -0.012 4.728 4.740 -0.000 0.000 0.179 138 N C 1.635 177.228 175.510 0.138 0.000 1.021 138 N CA 0.898 53.989 53.050 0.067 0.000 0.887 138 N CB 0.061 38.584 38.487 0.061 0.000 0.974 138 N HN 0.454 nan 8.380 nan 0.000 0.437 139 L N 0.253 121.586 121.223 0.184 0.000 2.341 139 L HA 0.111 4.451 4.340 -0.000 0.000 0.214 139 L C 2.001 179.084 176.870 0.356 0.000 1.115 139 L CA 0.586 55.644 54.840 0.362 0.000 0.820 139 L CB -0.072 42.227 42.059 0.401 0.000 0.944 139 L HN 0.054 nan 8.230 nan 0.000 0.452 140 A N -0.769 122.099 122.820 0.079 0.000 2.251 140 A HA 0.008 4.328 4.320 -0.000 0.000 0.209 140 A C 1.394 178.892 177.584 -0.144 0.000 1.187 140 A CA 0.328 52.221 52.037 -0.239 0.000 0.823 140 A CB -0.199 18.415 19.000 -0.644 0.000 0.846 140 A HN 0.237 nan 8.150 nan 0.000 0.486 141 K N 1.172 121.582 120.400 0.018 0.000 2.827 141 K HA 0.147 4.467 4.320 -0.000 0.000 0.222 141 K C 0.018 176.672 176.600 0.091 0.000 1.114 141 K CA 0.135 56.437 56.287 0.025 0.000 1.206 141 K CB 0.178 32.684 32.500 0.010 0.000 1.035 141 K HN 0.444 nan 8.250 nan 0.000 0.464 142 S N -0.553 115.266 115.700 0.199 0.000 2.568 142 S HA 0.294 4.764 4.470 -0.000 0.000 0.302 142 S C 0.728 175.487 174.600 0.265 0.000 1.082 142 S CA -0.995 57.346 58.200 0.235 0.000 1.009 142 S CB 2.309 65.806 63.200 0.495 0.000 1.069 142 S HN 0.335 nan 8.310 nan 0.000 0.500 143 R N 0.263 120.877 120.500 0.191 0.000 2.293 143 R HA -0.025 4.315 4.340 -0.000 0.000 0.219 143 R C 1.468 177.942 176.300 0.290 0.000 1.091 143 R CA 1.449 57.658 56.100 0.182 0.000 1.004 143 R CB -0.333 30.034 30.300 0.113 0.000 0.865 143 R HN 0.854 nan 8.270 nan 0.000 0.469 144 W N -0.319 121.109 121.300 0.214 0.000 2.480 144 W HA -0.133 4.527 4.660 -0.000 0.000 0.299 144 W C 1.573 178.217 176.519 0.209 0.000 1.187 144 W CA 1.015 58.512 57.345 0.252 0.000 1.347 144 W CB -0.766 28.947 29.460 0.421 0.000 1.121 144 W HN 0.105 nan 8.180 nan 0.000 0.533 145 Y N 2.066 122.323 120.300 -0.071 0.000 2.274 145 Y HA -0.261 4.288 4.550 -0.000 0.000 0.290 145 Y C 2.531 178.327 175.900 -0.174 0.000 1.145 145 Y CA 2.468 60.366 58.100 -0.338 0.000 1.203 145 Y CB -0.840 37.541 38.460 -0.133 0.000 0.984 145 Y HN 0.129 nan 8.280 nan 0.000 0.533 146 N N 0.113 118.861 118.700 0.080 0.000 2.270 146 N HA -0.168 4.571 4.740 -0.000 0.000 0.181 146 N C 1.564 177.045 175.510 -0.049 0.000 1.016 146 N CA 1.520 54.593 53.050 0.038 0.000 0.870 146 N CB -0.113 38.439 38.487 0.107 0.000 0.979 146 N HN 0.577 nan 8.380 nan 0.000 0.431 147 Q N -0.474 119.312 119.800 -0.025 0.000 1.994 147 Q HA -0.017 4.323 4.340 -0.000 0.000 0.198 147 Q C 0.335 176.271 176.000 -0.106 0.000 0.976 147 Q CA 1.602 57.393 55.803 -0.020 0.000 0.828 147 Q CB 0.058 28.837 28.738 0.069 0.000 0.894 147 Q HN 0.432 nan 8.270 nan 0.000 0.432 148 T N -1.575 112.856 114.554 -0.206 0.000 3.378 148 T HA 0.256 4.606 4.350 -0.000 0.000 0.359 148 T C -2.301 172.099 174.700 -0.499 0.000 1.815 148 T CA -1.781 60.159 62.100 -0.267 0.000 1.509 148 T CB 1.021 69.797 68.868 -0.152 0.000 1.049 148 T HN -0.017 nan 8.240 nan 0.000 0.705 149 P HA -0.192 nan 4.420 nan 0.000 0.214 149 P C 1.007 177.932 177.300 -0.626 0.000 1.163 149 P CA 1.430 64.008 63.100 -0.870 0.000 0.889 149 P CB 0.139 31.482 31.700 -0.594 0.000 0.790 150 N N -0.237 118.251 118.700 -0.355 0.000 2.043 150 N HA -0.169 4.571 4.740 -0.000 0.000 0.193 150 N C 2.133 177.518 175.510 -0.208 0.000 1.037 150 N CA 1.310 54.221 53.050 -0.233 0.000 0.851 150 N CB -0.728 37.670 38.487 -0.150 0.000 1.027 150 N HN 0.126 nan 8.380 nan 0.000 0.422 151 R N 0.865 121.255 120.500 -0.185 0.000 2.083 151 R HA -0.076 4.264 4.340 -0.000 0.000 0.237 151 R C 2.052 178.280 176.300 -0.121 0.000 1.137 151 R CA 1.542 57.584 56.100 -0.098 0.000 0.951 151 R CB -0.361 29.922 30.300 -0.027 0.000 0.851 151 R HN 0.261 nan 8.270 nan 0.000 0.434 152 A N 1.564 124.181 122.820 -0.338 0.000 1.940 152 A HA -0.170 4.150 4.320 -0.000 0.000 0.219 152 A C 1.969 179.460 177.584 -0.154 0.000 1.176 152 A CA 1.542 53.267 52.037 -0.519 0.000 0.631 152 A CB -0.384 17.846 19.000 -1.283 0.000 0.814 152 A HN 0.324 nan 8.150 nan 0.000 0.446 153 K N -0.252 120.077 120.400 -0.119 0.000 2.009 153 K HA -0.182 4.138 4.320 -0.000 0.000 0.210 153 K C 2.224 178.815 176.600 -0.015 0.000 1.049 153 K CA 1.626 57.939 56.287 0.042 0.000 0.929 153 K CB -0.382 32.117 32.500 -0.002 0.000 0.714 153 K HN 0.507 nan 8.250 nan 0.000 0.440 154 R N 0.649 121.084 120.500 -0.108 0.000 2.097 154 R HA -0.123 4.216 4.340 -0.000 0.000 0.236 154 R C 2.428 178.673 176.300 -0.091 0.000 1.135 154 R CA 1.659 57.621 56.100 -0.230 0.000 0.934 154 R CB -0.929 29.108 30.300 -0.438 0.000 0.846 154 R HN 0.009 nan 8.270 nan 0.000 0.431 155 V N 1.480 121.440 119.914 0.076 0.000 2.469 155 V HA -0.218 3.902 4.120 -0.000 0.000 0.251 155 V C 2.237 178.436 176.094 0.175 0.000 1.064 155 V CA 1.662 64.054 62.300 0.155 0.000 1.066 155 V CB -0.478 31.555 31.823 0.351 0.000 0.667 155 V HN 0.296 nan 8.190 nan 0.000 0.461 156 I N -0.539 120.184 120.570 0.255 0.000 2.584 156 I HA -0.132 4.038 4.170 -0.000 0.000 0.255 156 I C 2.452 178.669 176.117 0.168 0.000 1.145 156 I CA 1.188 62.681 61.300 0.322 0.000 1.462 156 I CB -0.411 37.767 38.000 0.297 0.000 1.102 156 I HN 0.235 nan 8.210 nan 0.000 0.433 157 T N 0.146 114.731 114.554 0.052 0.000 2.867 157 T HA -0.125 4.225 4.350 -0.000 0.000 0.268 157 T C 1.914 176.573 174.700 -0.067 0.000 1.057 157 T CA 1.820 63.912 62.100 -0.013 0.000 1.136 157 T CB -0.154 68.676 68.868 -0.064 0.000 0.874 157 T HN 0.345 nan 8.240 nan 0.000 0.466 158 T N 1.538 116.027 114.554 -0.108 0.000 2.777 158 T HA -0.011 4.339 4.350 -0.000 0.000 0.266 158 T C 1.519 176.058 174.700 -0.268 0.000 1.040 158 T CA 0.851 62.809 62.100 -0.237 0.000 1.141 158 T CB -0.413 68.287 68.868 -0.281 0.000 0.868 158 T HN 0.241 nan 8.240 nan 0.000 0.444 159 F N 1.402 121.245 119.950 -0.179 0.000 2.171 159 F HA 0.088 4.615 4.527 -0.000 0.000 0.300 159 F C 2.520 178.123 175.800 -0.329 0.000 1.090 159 F CA 0.596 58.455 58.000 -0.236 0.000 1.293 159 F CB -0.312 38.655 39.000 -0.056 0.000 1.013 159 F HN -0.027 nan 8.300 nan 0.000 0.486 160 R N -0.309 120.203 120.500 0.021 0.000 2.236 160 R HA -0.057 4.283 4.340 -0.000 0.000 0.208 160 R C 1.638 177.844 176.300 -0.157 0.000 1.036 160 R CA 1.700 57.791 56.100 -0.015 0.000 1.001 160 R CB -0.121 30.217 30.300 0.062 0.000 0.896 160 R HN 0.432 nan 8.270 nan 0.000 0.464 161 T N -5.788 108.625 114.554 -0.234 0.000 2.969 161 T HA 0.158 4.508 4.350 -0.000 0.000 0.258 161 T C 1.050 175.567 174.700 -0.305 0.000 0.962 161 T CA 0.610 62.578 62.100 -0.221 0.000 0.903 161 T CB 0.844 69.629 68.868 -0.139 0.000 1.177 161 T HN 0.204 nan 8.240 nan 0.000 0.511 162 G N 2.030 110.584 108.800 -0.411 0.000 2.198 162 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.260 162 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.260 162 G C 0.161 174.827 174.900 -0.390 0.000 1.025 162 G CA 0.796 45.637 45.100 -0.432 0.000 0.769 162 G HN 1.459 nan 8.290 nan 0.000 0.507 163 T N -4.169 110.159 114.554 -0.377 0.000 2.907 163 T HA 0.536 4.886 4.350 -0.000 0.000 0.292 163 T C 0.424 174.916 174.700 -0.347 0.000 1.043 163 T CA -0.671 61.241 62.100 -0.312 0.000 1.003 163 T CB 1.317 70.112 68.868 -0.122 0.000 1.084 163 T HN 0.333 nan 8.240 nan 0.000 0.483 164 W N 1.097 122.417 121.300 0.032 0.000 3.466 164 W HA 0.223 4.883 4.660 -0.000 0.000 0.323 164 W C 0.760 177.337 176.519 0.097 0.000 1.264 164 W CA -0.513 56.902 57.345 0.118 0.000 1.750 164 W CB -0.359 29.149 29.460 0.080 0.000 1.040 164 W HN 0.759 nan 8.180 nan 0.000 0.742 165 D N 0.885 121.362 120.400 0.129 0.000 2.123 165 D HA -0.218 4.421 4.640 -0.000 0.000 0.196 165 D C 2.286 178.584 176.300 -0.004 0.000 0.992 165 D CA 1.873 55.909 54.000 0.060 0.000 0.833 165 D CB -0.656 40.147 40.800 0.004 0.000 0.954 165 D HN 0.166 nan 8.370 nan 0.000 0.455 166 A N -0.465 122.286 122.820 -0.115 0.000 2.070 166 A HA -0.169 4.151 4.320 -0.000 0.000 0.220 166 A C 1.671 179.025 177.584 -0.383 0.000 1.159 166 A CA 0.970 52.833 52.037 -0.289 0.000 0.656 166 A CB -0.806 17.927 19.000 -0.445 0.000 0.800 166 A HN 0.337 nan 8.150 nan 0.000 0.453 167 Y N -1.017 119.325 120.300 0.070 0.000 2.517 167 Y HA 0.010 4.560 4.550 -0.000 0.000 0.281 167 Y C 2.141 178.065 175.900 0.039 0.000 1.125 167 Y CA 0.693 58.833 58.100 0.066 0.000 1.283 167 Y CB 0.054 38.596 38.460 0.136 0.000 1.042 167 Y HN 0.212 nan 8.280 nan 0.000 0.547 168 K N 1.860 122.347 120.400 0.146 0.000 2.005 168 K HA -0.263 4.057 4.320 -0.000 0.000 0.229 168 K C 0.347 176.978 176.600 0.051 0.000 1.050 168 K CA 2.228 58.570 56.287 0.091 0.000 0.994 168 K CB -0.820 31.715 32.500 0.058 0.000 0.736 168 K HN 0.485 nan 8.250 nan 0.000 0.448 169 N N 0.000 118.715 118.700 0.025 0.000 1.763 169 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 169 N CA 0.000 53.056 53.050 0.011 0.000 0.885 169 N CB 0.000 38.487 38.487 -0.001 0.000 1.341 169 N HN 0.000 nan 8.380 nan 0.000 0.667