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 2c5q_1_D DATA FIRST_RESID 2 DATA SEQUENCE SDLQKLQRFS TCDISDGLLN VYNIPTGGYF PNLTAISPPQ NSSIVGTAYT DATA SEQUENCE VLFAPIDDPR PAVNYIDSVP PNSILVLALE PHLQSQFHPF IKITQAMYGG DATA SEQUENCE LMSTRAQYLK SNGTVVFGRI RDVDEHRTLN HPVFAYGVGS CAPKAVVKAV DATA SEQUENCE GTNVQLKILT SDGVTQTIXP GDYIAGDNNG IVRIPVQETD ISKLVTYIEK DATA SEQUENCE SIEVDLLVSE DIKNGIPAKQ AQNDRRSVLK KYI 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.567 174.600 -0.055 0.000 1.055 2 S CA 0.000 58.189 58.200 -0.019 0.000 1.107 2 S CB 0.000 63.196 63.200 -0.008 0.000 0.593 3 D N 0.763 121.133 120.400 -0.050 0.000 2.104 3 D HA -0.063 4.577 4.640 -0.000 0.000 0.194 3 D C 1.936 178.067 176.300 -0.283 0.000 0.994 3 D CA 1.362 55.268 54.000 -0.156 0.000 0.830 3 D CB -0.297 40.399 40.800 -0.173 0.000 0.959 3 D HN 0.445 nan 8.370 nan 0.000 0.452 4 L N 0.661 121.755 121.223 -0.214 0.000 2.012 4 L HA -0.243 4.097 4.340 -0.000 0.000 0.210 4 L C 2.660 179.412 176.870 -0.198 0.000 1.073 4 L CA 1.353 56.071 54.840 -0.205 0.000 0.748 4 L CB -0.355 41.675 42.059 -0.049 0.000 0.891 4 L HN 0.050 nan 8.230 nan 0.000 0.431 5 Q N -0.393 119.319 119.800 -0.146 0.000 2.135 5 Q HA -0.236 4.104 4.340 -0.000 0.000 0.204 5 Q C 2.204 178.067 176.000 -0.229 0.000 0.981 5 Q CA 1.475 57.190 55.803 -0.146 0.000 0.856 5 Q CB -0.019 28.662 28.738 -0.095 0.000 0.902 5 Q HN 0.472 nan 8.270 nan 0.000 0.425 6 K N 0.428 120.669 120.400 -0.266 0.000 2.057 6 K HA -0.081 4.239 4.320 -0.000 0.000 0.206 6 K C 2.072 178.174 176.600 -0.830 0.000 1.050 6 K CA 0.883 56.931 56.287 -0.399 0.000 0.935 6 K CB -0.096 32.261 32.500 -0.239 0.000 0.715 6 K HN 0.200 nan 8.250 nan 0.000 0.439 7 L N 1.097 121.933 121.223 -0.644 0.000 2.191 7 L HA -0.181 4.159 4.340 -0.000 0.000 0.212 7 L C 2.591 179.153 176.870 -0.515 0.000 1.103 7 L CA 0.820 55.264 54.840 -0.661 0.000 0.769 7 L CB -0.329 41.517 42.059 -0.354 0.000 0.908 7 L HN 0.177 nan 8.230 nan 0.000 0.438 8 Q N 0.836 120.415 119.800 -0.369 0.000 2.291 8 Q HA -0.179 4.161 4.340 -0.000 0.000 0.206 8 Q C 1.969 177.848 176.000 -0.202 0.000 0.976 8 Q CA 1.457 57.133 55.803 -0.212 0.000 0.875 8 Q CB -0.032 28.617 28.738 -0.149 0.000 0.927 8 Q HN 0.332 nan 8.270 nan 0.000 0.450 9 R N -1.184 119.100 120.500 -0.361 0.000 2.299 9 R HA 0.170 4.510 4.340 -0.000 0.000 0.197 9 R C -0.329 176.006 176.300 0.058 0.000 0.971 9 R CA -0.008 55.977 56.100 -0.192 0.000 1.030 9 R CB 0.290 30.457 30.300 -0.222 0.000 0.932 9 R HN 0.159 nan 8.270 nan 0.000 0.477 10 F N 0.464 120.401 119.950 -0.021 0.000 2.450 10 F HA 0.254 4.782 4.527 0.000 0.000 0.332 10 F C 1.035 176.831 175.800 -0.006 0.000 1.093 10 F CA -1.454 56.536 58.000 -0.016 0.000 1.003 10 F CB 1.473 40.463 39.000 -0.017 0.000 1.151 10 F HN -0.053 nan 8.300 nan 0.000 0.474 11 S N -0.370 115.445 115.700 0.192 0.000 2.614 11 S HA 0.052 4.522 4.470 -0.000 0.000 0.265 11 S C 1.190 175.854 174.600 0.107 0.000 1.303 11 S CA -0.076 58.191 58.200 0.112 0.000 1.000 11 S CB 1.316 64.556 63.200 0.066 0.000 0.935 11 S HN 0.814 nan 8.310 nan 0.000 0.551 12 T N -1.276 113.328 114.554 0.084 0.000 2.833 12 T HA -0.144 4.206 4.350 -0.000 0.000 0.269 12 T C 1.854 176.586 174.700 0.053 0.000 1.054 12 T CA 1.407 63.557 62.100 0.083 0.000 1.135 12 T CB -1.405 67.521 68.868 0.096 0.000 0.869 12 T HN 0.684 nan 8.240 nan 0.000 0.466 13 C N 2.004 121.317 119.300 0.021 0.000 2.440 13 C HA -0.011 4.449 4.460 -0.000 0.000 0.278 13 C C 2.635 177.616 174.990 -0.015 0.000 1.295 13 C CA 0.386 59.395 59.018 -0.015 0.000 1.738 13 C CB -0.976 26.748 27.740 -0.026 0.000 1.987 13 C HN 0.571 nan 8.230 nan 0.000 0.492 14 D N 1.130 121.518 120.400 -0.020 0.000 2.117 14 D HA -0.054 4.586 4.640 -0.000 0.000 0.198 14 D C 1.945 178.195 176.300 -0.083 0.000 0.982 14 D CA 1.087 55.034 54.000 -0.088 0.000 0.828 14 D CB -0.387 40.313 40.800 -0.166 0.000 0.967 14 D HN 0.454 nan 8.370 nan 0.000 0.464 15 I N 0.959 121.524 120.570 -0.009 0.000 2.179 15 I HA -0.246 3.924 4.170 -0.000 0.000 0.242 15 I C 2.379 178.527 176.117 0.053 0.000 1.088 15 I CA 0.857 62.183 61.300 0.044 0.000 1.357 15 I CB -0.156 37.917 38.000 0.120 0.000 1.051 15 I HN -0.118 nan 8.210 nan 0.000 0.409 16 S N 0.355 116.084 115.700 0.048 0.000 2.382 16 S HA -0.196 4.274 4.470 -0.000 0.000 0.228 16 S C 1.560 176.177 174.600 0.028 0.000 1.027 16 S CA 1.365 59.590 58.200 0.043 0.000 0.991 16 S CB -0.351 62.859 63.200 0.017 0.000 0.823 16 S HN 0.428 nan 8.310 nan 0.000 0.469 17 D N 1.232 121.646 120.400 0.024 0.000 2.123 17 D HA -0.068 4.572 4.640 -0.000 0.000 0.196 17 D C 2.145 178.491 176.300 0.077 0.000 0.992 17 D CA 1.353 55.385 54.000 0.054 0.000 0.833 17 D CB -0.861 39.973 40.800 0.057 0.000 0.954 17 D HN 0.459 nan 8.370 nan 0.000 0.455 18 G N 0.681 109.531 108.800 0.083 0.000 2.433 18 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.216 18 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.216 18 G C 1.810 176.690 174.900 -0.033 0.000 1.186 18 G CA 0.351 45.456 45.100 0.009 0.000 0.779 18 G HN 0.251 nan 8.290 nan 0.000 0.543 19 L N -0.253 121.006 121.223 0.060 0.000 2.083 19 L HA -0.039 4.301 4.340 -0.000 0.000 0.209 19 L C 2.705 179.618 176.870 0.070 0.000 1.083 19 L CA 0.588 55.495 54.840 0.110 0.000 0.752 19 L CB -0.424 41.688 42.059 0.090 0.000 0.899 19 L HN 0.244 nan 8.230 nan 0.000 0.433 20 L N -0.174 121.060 121.223 0.018 0.000 2.027 20 L HA -0.150 4.190 4.340 -0.000 0.000 0.206 20 L C 2.214 179.053 176.870 -0.052 0.000 1.074 20 L CA 1.844 56.683 54.840 -0.002 0.000 0.745 20 L CB -0.654 41.404 42.059 -0.002 0.000 0.898 20 L HN 0.231 nan 8.230 nan 0.000 0.433 21 N N -0.940 117.684 118.700 -0.127 0.000 2.251 21 N HA -0.036 4.704 4.740 -0.000 0.000 0.181 21 N C 1.765 177.074 175.510 -0.336 0.000 1.019 21 N CA 1.524 54.448 53.050 -0.211 0.000 0.862 21 N CB 0.014 38.376 38.487 -0.208 0.000 0.992 21 N HN 0.277 nan 8.380 nan 0.000 0.429 22 V N -0.107 119.524 119.914 -0.472 0.000 2.488 22 V HA -0.107 4.013 4.120 -0.000 0.000 0.246 22 V C 1.043 176.774 176.094 -0.604 0.000 1.046 22 V CA 1.319 63.277 62.300 -0.570 0.000 1.053 22 V CB -0.426 31.024 31.823 -0.622 0.000 0.679 22 V HN 0.243 nan 8.190 nan 0.000 0.458 23 Y N -0.867 119.363 120.300 -0.117 0.000 2.481 23 Y HA 0.329 4.877 4.550 -0.002 0.000 0.247 23 Y C 1.234 177.106 175.900 -0.047 0.000 1.151 23 Y CA -0.142 57.922 58.100 -0.062 0.000 1.238 23 Y CB 0.099 38.536 38.460 -0.039 0.000 1.179 23 Y HN 0.333 nan 8.280 nan 0.000 0.524 24 N N 1.179 119.893 118.700 0.023 0.000 2.735 24 N HA -0.229 4.511 4.740 -0.000 0.000 0.248 24 N C -0.951 174.582 175.510 0.037 0.000 1.083 24 N CA 0.388 53.445 53.050 0.013 0.000 0.703 24 N CB -1.441 37.048 38.487 0.003 0.000 1.005 24 N HN 0.396 nan 8.380 nan 0.000 0.550 25 I N 1.046 121.649 120.570 0.056 0.000 2.308 25 I HA 0.142 4.312 4.170 -0.000 0.000 0.293 25 I C -0.893 175.237 176.117 0.022 0.000 1.078 25 I CA -1.836 59.490 61.300 0.043 0.000 1.292 25 I CB 1.059 39.092 38.000 0.055 0.000 1.423 25 I HN 0.045 nan 8.210 nan 0.000 0.493 26 P HA -0.149 nan 4.420 nan 0.000 0.218 26 P C 1.247 178.549 177.300 0.004 0.000 1.149 26 P CA 1.370 64.472 63.100 0.003 0.000 0.817 26 P CB -0.085 31.614 31.700 -0.002 0.000 0.785 27 T N -5.195 109.361 114.554 0.003 0.000 3.129 27 T HA 0.302 4.652 4.350 -0.000 0.000 0.251 27 T C 1.478 176.204 174.700 0.044 0.000 1.117 27 T CA 0.444 62.553 62.100 0.015 0.000 1.034 27 T CB -1.190 67.671 68.868 -0.012 0.000 0.968 27 T HN 0.230 nan 8.240 nan 0.000 0.526 28 G N 1.227 110.050 108.800 0.039 0.000 2.283 28 G HA2 0.045 4.005 3.960 -0.000 0.000 0.280 28 G HA3 0.045 4.005 3.960 -0.000 0.000 0.280 28 G C 1.097 176.061 174.900 0.106 0.000 1.029 28 G CA 0.355 45.491 45.100 0.059 0.000 0.840 28 G HN 1.763 nan 8.290 nan 0.000 0.505 29 G N -1.941 106.920 108.800 0.102 0.000 2.155 29 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.257 29 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.257 29 G C 0.365 175.427 174.900 0.271 0.000 0.983 29 G CA 0.902 46.101 45.100 0.166 0.000 0.676 29 G HN 1.840 nan 8.290 nan 0.000 0.528 30 Y N -0.378 119.940 120.300 0.029 0.000 2.359 30 Y HA 0.528 5.077 4.550 -0.001 0.000 0.330 30 Y C -0.167 175.701 175.900 -0.054 0.000 1.143 30 Y CA -0.798 57.338 58.100 0.060 0.000 1.318 30 Y CB 0.372 38.838 38.460 0.010 0.000 1.234 30 Y HN 0.007 nan 8.280 nan 0.000 0.522 31 F N 7.951 127.596 119.950 -0.509 0.000 2.366 31 F HA 0.375 4.902 4.527 0.000 0.000 0.366 31 F C -2.123 173.223 175.800 -0.757 0.000 1.096 31 F CA -2.598 55.165 58.000 -0.396 0.000 1.060 31 F CB 0.886 39.854 39.000 -0.054 0.000 1.282 31 F HN 0.376 nan 8.300 nan 0.000 0.450 32 P HA 0.261 nan 4.420 nan 0.000 0.278 32 P C -0.680 176.500 177.300 -0.200 0.000 1.258 32 P CA -0.263 62.540 63.100 -0.496 0.000 0.811 32 P CB 1.081 32.696 31.700 -0.140 0.000 1.063 33 N N -2.545 116.114 118.700 -0.068 0.000 2.952 33 N HA -0.143 4.597 4.740 -0.000 0.000 0.245 33 N C -0.561 175.033 175.510 0.141 0.000 1.029 33 N CA 0.050 53.094 53.050 -0.010 0.000 0.870 33 N CB -1.956 36.222 38.487 -0.516 0.000 1.121 33 N HN 0.313 nan 8.380 nan 0.000 0.559 34 L N 0.763 122.021 121.223 0.058 0.000 2.375 34 L HA 0.493 4.832 4.340 -0.000 0.000 0.271 34 L C 0.615 177.575 176.870 0.150 0.000 1.107 34 L CA -0.067 54.794 54.840 0.035 0.000 0.806 34 L CB 1.297 43.253 42.059 -0.173 0.000 1.146 34 L HN -0.017 nan 8.230 nan 0.000 0.447 35 T N 1.257 115.884 114.554 0.121 0.000 2.855 35 T HA 0.490 4.840 4.350 -0.000 0.000 0.281 35 T C 0.031 174.665 174.700 -0.111 0.000 1.007 35 T CA -0.577 61.563 62.100 0.068 0.000 1.009 35 T CB 1.730 70.634 68.868 0.060 0.000 0.983 35 T HN 0.638 nan 8.240 nan 0.000 0.455 36 A N 3.875 126.500 122.820 -0.324 0.000 2.797 36 A HA 0.307 4.627 4.320 -0.000 0.000 0.296 36 A C 1.417 178.757 177.584 -0.408 0.000 1.580 36 A CA -0.382 51.158 52.037 -0.829 0.000 1.277 36 A CB -0.865 17.613 19.000 -0.871 0.000 1.101 36 A HN 0.777 nan 8.150 nan 0.000 0.562 37 I N 0.831 121.214 120.570 -0.312 0.000 2.252 37 I HA -0.060 4.110 4.170 -0.000 0.000 0.245 37 I C 1.421 177.456 176.117 -0.137 0.000 1.102 37 I CA 1.357 62.565 61.300 -0.154 0.000 1.385 37 I CB -0.828 37.112 38.000 -0.100 0.000 1.064 37 I HN 0.490 nan 8.210 nan 0.000 0.414 38 S N 2.440 118.024 115.700 -0.193 0.000 2.577 38 S HA 0.436 4.906 4.470 -0.000 0.000 0.294 38 S C -2.471 172.006 174.600 -0.205 0.000 1.161 38 S CA -1.480 56.652 58.200 -0.113 0.000 1.143 38 S CB 0.756 63.953 63.200 -0.004 0.000 0.991 38 S HN -0.131 nan 8.310 nan 0.000 0.475 39 P HA 0.330 nan 4.420 nan 0.000 0.274 39 P C -2.657 174.580 177.300 -0.105 0.000 1.231 39 P CA -1.421 61.556 63.100 -0.205 0.000 0.790 39 P CB -0.211 31.413 31.700 -0.127 0.000 0.951 40 P HA 0.055 nan 4.420 nan 0.000 0.266 40 P C 0.797 178.098 177.300 0.001 0.000 1.195 40 P CA 0.277 63.378 63.100 0.001 0.000 0.768 40 P CB 0.403 32.138 31.700 0.059 0.000 0.838 41 Q N 0.922 120.726 119.800 0.008 0.000 2.050 41 Q HA -0.114 4.226 4.340 -0.000 0.000 0.202 41 Q C 0.662 176.670 176.000 0.014 0.000 0.980 41 Q CA 1.189 56.999 55.803 0.011 0.000 0.840 41 Q CB -0.085 28.662 28.738 0.016 0.000 0.898 41 Q HN 0.560 nan 8.270 nan 0.000 0.424 42 N N -0.465 118.245 118.700 0.017 0.000 2.374 42 N HA -0.001 4.739 4.740 -0.000 0.000 0.284 42 N C 1.154 176.680 175.510 0.026 0.000 1.280 42 N CA 0.569 53.630 53.050 0.017 0.000 0.963 42 N CB 0.292 38.787 38.487 0.013 0.000 1.141 42 N HN 0.061 nan 8.380 nan 0.000 0.565 43 S N -0.995 114.721 115.700 0.027 0.000 2.368 43 S HA -0.060 4.410 4.470 -0.000 0.000 0.224 43 S C 1.009 175.645 174.600 0.060 0.000 1.029 43 S CA 0.759 58.983 58.200 0.040 0.000 0.988 43 S CB -0.288 62.934 63.200 0.037 0.000 0.838 43 S HN 0.713 nan 8.310 nan 0.000 0.462 44 S N 1.226 116.957 115.700 0.052 0.000 2.618 44 S HA 0.747 5.217 4.470 -0.000 0.000 0.277 44 S C -0.800 173.828 174.600 0.047 0.000 1.138 44 S CA -1.098 57.141 58.200 0.065 0.000 0.844 44 S CB 1.808 65.037 63.200 0.049 0.000 1.127 44 S HN 0.575 nan 8.310 nan 0.000 0.474 45 I N 0.287 120.886 120.570 0.048 0.000 2.603 45 I HA 0.890 5.060 4.170 -0.000 0.000 0.300 45 I C -0.566 175.541 176.117 -0.017 0.000 1.017 45 I CA -1.315 59.995 61.300 0.017 0.000 1.098 45 I CB 0.794 38.814 38.000 0.033 0.000 1.279 45 I HN 0.928 nan 8.210 nan 0.000 0.437 46 V N 1.346 121.251 119.914 -0.016 0.000 2.971 46 V HA 1.086 5.206 4.120 -0.000 0.000 0.309 46 V C -0.296 175.811 176.094 0.021 0.000 1.130 46 V CA -0.051 62.243 62.300 -0.010 0.000 0.964 46 V CB 1.166 32.965 31.823 -0.039 0.000 1.029 46 V HN 1.478 nan 8.190 nan 0.000 0.427 47 G N 1.133 109.973 108.800 0.067 0.000 2.523 47 G HA2 0.658 4.618 3.960 -0.000 0.000 0.291 47 G HA3 0.658 4.618 3.960 -0.000 0.000 0.291 47 G C -0.619 174.370 174.900 0.148 0.000 1.450 47 G CA 0.002 45.163 45.100 0.101 0.000 0.790 47 G HN 1.478 nan 8.290 nan 0.000 0.496 48 T N -1.042 113.579 114.554 0.112 0.000 2.897 48 T HA 0.630 4.980 4.350 -0.000 0.000 0.294 48 T C 0.666 175.373 174.700 0.012 0.000 1.004 48 T CA 0.357 62.460 62.100 0.006 0.000 1.106 48 T CB 1.541 70.380 68.868 -0.049 0.000 0.949 48 T HN 1.667 nan 8.240 nan 0.000 0.520 49 A N 3.052 125.852 122.820 -0.033 0.000 2.491 49 A HA 0.352 4.672 4.320 -0.000 0.000 0.261 49 A C -0.496 177.127 177.584 0.066 0.000 1.101 49 A CA -0.541 51.491 52.037 -0.009 0.000 0.772 49 A CB -0.546 18.411 19.000 -0.073 0.000 1.043 49 A HN 0.968 nan 8.150 nan 0.000 0.501 50 Y N 3.651 123.936 120.300 -0.025 0.000 2.491 50 Y HA 0.441 4.991 4.550 0.000 0.000 0.334 50 Y C 0.650 176.548 175.900 -0.004 0.000 0.969 50 Y CA -0.283 57.816 58.100 -0.000 0.000 1.241 50 Y CB 0.896 39.380 38.460 0.038 0.000 1.105 50 Y HN 0.749 nan 8.280 nan 0.000 0.503 51 T N 2.636 116.984 114.554 -0.342 0.000 2.909 51 T HA 0.694 5.044 4.350 -0.000 0.000 0.286 51 T C -0.801 173.661 174.700 -0.397 0.000 1.002 51 T CA -0.721 61.210 62.100 -0.282 0.000 1.074 51 T CB 1.651 70.405 68.868 -0.190 0.000 0.984 51 T HN 0.345 nan 8.240 nan 0.000 0.495 52 V N 3.564 123.316 119.914 -0.269 0.000 2.524 52 V HA 0.451 4.571 4.120 -0.000 0.000 0.297 52 V C -0.674 175.360 176.094 -0.099 0.000 1.035 52 V CA -0.937 61.204 62.300 -0.265 0.000 0.867 52 V CB 1.389 32.973 31.823 -0.398 0.000 1.004 52 V HN 0.935 nan 8.190 nan 0.000 0.426 53 L N 5.430 126.586 121.223 -0.113 0.000 2.289 53 L HA 0.692 5.032 4.340 -0.000 0.000 0.285 53 L C -0.968 175.884 176.870 -0.029 0.000 1.049 53 L CA 0.254 55.085 54.840 -0.016 0.000 0.804 53 L CB 0.886 42.913 42.059 -0.054 0.000 1.195 53 L HN 0.465 nan 8.230 nan 0.000 0.428 54 F N 3.799 123.699 119.950 -0.083 0.000 2.480 54 F HA 0.802 5.329 4.527 -0.001 0.000 0.329 54 F C 0.403 176.185 175.800 -0.031 0.000 1.091 54 F CA -0.297 57.675 58.000 -0.048 0.000 0.972 54 F CB 1.982 40.959 39.000 -0.039 0.000 1.150 54 F HN 0.670 nan 8.300 nan 0.000 0.467 55 A N 3.299 126.201 122.820 0.136 0.000 2.485 55 A HA 0.853 5.173 4.320 -0.000 0.000 0.292 55 A C -2.902 174.754 177.584 0.121 0.000 1.147 55 A CA -2.163 49.938 52.037 0.107 0.000 0.750 55 A CB 1.378 20.423 19.000 0.074 0.000 1.331 55 A HN 0.399 nan 8.150 nan 0.000 0.419 56 P HA 0.042 nan 4.420 nan 0.000 0.268 56 P C 1.287 178.642 177.300 0.091 0.000 1.208 56 P CA -0.225 62.948 63.100 0.122 0.000 0.777 56 P CB 0.261 32.054 31.700 0.154 0.000 0.875 57 I N -0.136 120.483 120.570 0.081 0.000 2.454 57 I HA -0.161 4.009 4.170 -0.000 0.000 0.254 57 I C 0.542 176.688 176.117 0.047 0.000 1.156 57 I CA 1.896 63.233 61.300 0.062 0.000 1.433 57 I CB -1.353 36.682 38.000 0.060 0.000 1.082 57 I HN 0.169 nan 8.210 nan 0.000 0.432 58 D N 1.565 121.995 120.400 0.049 0.000 2.363 58 D HA -0.044 4.596 4.640 -0.000 0.000 0.226 58 D C 0.827 177.146 176.300 0.031 0.000 1.020 58 D CA 0.367 54.388 54.000 0.036 0.000 0.892 58 D CB -0.353 40.467 40.800 0.033 0.000 0.900 58 D HN 0.516 nan 8.370 nan 0.000 0.531 59 D N 1.408 121.832 120.400 0.040 0.000 2.443 59 D HA -0.038 4.602 4.640 -0.000 0.000 0.239 59 D C -1.320 174.991 176.300 0.018 0.000 1.136 59 D CA -1.145 52.875 54.000 0.033 0.000 0.879 59 D CB 2.009 42.836 40.800 0.046 0.000 1.195 59 D HN -0.013 nan 8.370 nan 0.000 0.443 60 P HA -0.023 nan 4.420 nan 0.000 0.229 60 P C 0.172 177.473 177.300 0.002 0.000 1.160 60 P CA 0.483 63.587 63.100 0.006 0.000 0.777 60 P CB 0.377 32.078 31.700 0.003 0.000 0.814 61 R N 1.789 122.289 120.500 0.000 0.000 2.543 61 R HA 0.251 4.591 4.340 -0.000 0.000 0.277 61 R C -1.947 174.347 176.300 -0.011 0.000 1.074 61 R CA -1.670 54.426 56.100 -0.008 0.000 1.076 61 R CB -0.274 30.018 30.300 -0.014 0.000 0.993 61 R HN 0.173 nan 8.270 nan 0.000 0.459 62 P HA 0.046 nan 4.420 nan 0.000 0.275 62 P C -0.813 176.472 177.300 -0.024 0.000 1.228 62 P CA -0.278 62.814 63.100 -0.013 0.000 0.786 62 P CB 0.893 32.588 31.700 -0.009 0.000 0.927 63 A N 2.869 125.676 122.820 -0.021 0.000 2.540 63 A HA 0.347 4.667 4.320 -0.000 0.000 0.239 63 A C 0.594 178.163 177.584 -0.026 0.000 1.061 63 A CA -0.039 51.977 52.037 -0.034 0.000 0.758 63 A CB -0.457 18.534 19.000 -0.014 0.000 0.991 63 A HN 0.494 nan 8.150 nan 0.000 0.502 64 V N 0.730 120.624 119.914 -0.034 0.000 2.919 64 V HA 0.637 4.757 4.120 -0.000 0.000 0.316 64 V C -0.059 176.057 176.094 0.036 0.000 1.077 64 V CA -1.222 61.078 62.300 -0.001 0.000 0.977 64 V CB 1.974 33.796 31.823 -0.002 0.000 1.039 64 V HN 0.840 nan 8.190 nan 0.000 0.441 65 N N 1.777 120.497 118.700 0.032 0.000 2.469 65 N HA 0.260 5.000 4.740 -0.000 0.000 0.239 65 N C 0.104 175.653 175.510 0.066 0.000 1.053 65 N CA -0.345 52.708 53.050 0.004 0.000 0.937 65 N CB 0.529 39.004 38.487 -0.020 0.000 1.163 65 N HN 0.929 nan 8.380 nan 0.000 0.509 66 Y N 2.993 123.332 120.300 0.064 0.000 2.476 66 Y HA 0.253 4.803 4.550 0.000 0.000 0.283 66 Y C 1.607 177.657 175.900 0.250 0.000 1.109 66 Y CA -0.027 58.166 58.100 0.155 0.000 1.246 66 Y CB -0.173 38.349 38.460 0.102 0.000 1.068 66 Y HN 0.363 nan 8.280 nan 0.000 0.552 67 I N 1.489 121.800 120.570 -0.431 0.000 2.500 67 I HA -0.135 4.035 4.170 -0.000 0.000 0.252 67 I C 1.206 177.283 176.117 -0.068 0.000 1.142 67 I CA 1.241 62.382 61.300 -0.265 0.000 1.451 67 I CB -0.399 37.329 38.000 -0.455 0.000 1.093 67 I HN 0.156 nan 8.210 nan 0.000 0.430 68 D N -0.332 120.025 120.400 -0.072 0.000 2.363 68 D HA 0.030 4.670 4.640 -0.000 0.000 0.220 68 D C 1.489 177.778 176.300 -0.019 0.000 0.994 68 D CA 0.629 54.603 54.000 -0.043 0.000 0.890 68 D CB 0.210 40.981 40.800 -0.049 0.000 0.906 68 D HN 0.251 nan 8.370 nan 0.000 0.530 69 S N -0.206 115.494 115.700 -0.000 0.000 2.593 69 S HA 0.120 4.590 4.470 -0.000 0.000 0.236 69 S C 0.492 174.915 174.600 -0.295 0.000 0.991 69 S CA -0.384 57.788 58.200 -0.046 0.000 0.963 69 S CB 1.238 64.480 63.200 0.069 0.000 0.865 69 S HN -0.058 nan 8.310 nan 0.000 0.488 70 V N 4.876 124.606 119.914 -0.306 0.000 2.509 70 V HA 0.096 4.216 4.120 -0.000 0.000 0.297 70 V C -2.197 173.683 176.094 -0.356 0.000 1.014 70 V CA -0.993 60.993 62.300 -0.524 0.000 1.127 70 V CB -0.074 31.681 31.823 -0.114 0.000 0.925 70 V HN 0.199 nan 8.190 nan 0.000 0.480 71 P HA 0.307 nan 4.420 nan 0.000 0.277 71 P C -2.603 174.646 177.300 -0.085 0.000 1.240 71 P CA -1.889 61.098 63.100 -0.188 0.000 0.798 71 P CB 0.147 31.755 31.700 -0.154 0.000 0.979 72 P HA -0.002 nan 4.420 nan 0.000 0.271 72 P C -0.322 176.979 177.300 0.000 0.000 1.218 72 P CA 0.295 63.384 63.100 -0.018 0.000 0.780 72 P CB -0.002 31.685 31.700 -0.021 0.000 0.901 73 N N -1.907 116.805 118.700 0.020 0.000 2.800 73 N HA -0.161 4.579 4.740 -0.000 0.000 0.250 73 N C -0.046 175.491 175.510 0.045 0.000 1.078 73 N CA 0.698 53.767 53.050 0.032 0.000 0.804 73 N CB -1.519 36.985 38.487 0.028 0.000 1.135 73 N HN 0.645 nan 8.380 nan 0.000 0.565 74 S N -0.061 115.664 115.700 0.043 0.000 2.632 74 S HA 0.580 5.050 4.470 -0.000 0.000 0.267 74 S C 0.196 174.840 174.600 0.073 0.000 1.276 74 S CA -0.684 57.553 58.200 0.061 0.000 0.998 74 S CB 1.540 64.774 63.200 0.057 0.000 0.953 74 S HN 0.146 nan 8.310 nan 0.000 0.547 75 I N 2.237 122.849 120.570 0.070 0.000 2.330 75 I HA 0.292 4.462 4.170 -0.000 0.000 0.289 75 I C -0.324 175.849 176.117 0.093 0.000 1.001 75 I CA -0.800 60.529 61.300 0.049 0.000 1.193 75 I CB 1.067 39.059 38.000 -0.015 0.000 1.345 75 I HN 0.672 nan 8.210 nan 0.000 0.461 76 L N 9.082 130.385 121.223 0.133 0.000 2.361 76 L HA 0.304 4.644 4.340 -0.000 0.000 0.278 76 L C -0.482 176.408 176.870 0.034 0.000 1.113 76 L CA 0.367 55.327 54.840 0.199 0.000 0.849 76 L CB 0.744 42.971 42.059 0.280 0.000 1.155 76 L HN 0.305 nan 8.230 nan 0.000 0.452 77 V N 6.837 126.750 119.914 -0.001 0.000 2.407 77 V HA 0.444 4.564 4.120 -0.000 0.000 0.291 77 V C -0.388 175.668 176.094 -0.064 0.000 1.018 77 V CA -0.574 61.691 62.300 -0.058 0.000 0.842 77 V CB 1.414 33.208 31.823 -0.049 0.000 0.996 77 V HN 0.539 nan 8.190 nan 0.000 0.426 78 L N 4.355 125.537 121.223 -0.069 0.000 2.329 78 L HA 0.955 5.295 4.340 -0.000 0.000 0.279 78 L C 0.210 177.098 176.870 0.031 0.000 1.014 78 L CA -0.041 54.766 54.840 -0.055 0.000 0.814 78 L CB 1.769 43.727 42.059 -0.169 0.000 1.257 78 L HN 0.835 nan 8.230 nan 0.000 0.424 79 A N 3.187 126.031 122.820 0.041 0.000 2.587 79 A HA 0.850 5.170 4.320 -0.000 0.000 0.293 79 A C -1.239 176.373 177.584 0.047 0.000 1.087 79 A CA -0.583 51.470 52.037 0.027 0.000 0.692 79 A CB 1.114 20.061 19.000 -0.089 0.000 1.291 79 A HN 0.551 nan 8.150 nan 0.000 0.407 80 L N 1.104 122.337 121.223 0.016 0.000 2.421 80 L HA 0.360 4.699 4.340 -0.000 0.000 0.263 80 L C 0.498 177.355 176.870 -0.023 0.000 1.122 80 L CA -0.886 53.965 54.840 0.017 0.000 0.804 80 L CB 0.630 42.674 42.059 -0.025 0.000 1.150 80 L HN 0.647 nan 8.230 nan 0.000 0.457 81 E N 1.876 122.051 120.200 -0.041 0.000 2.481 81 E HA -0.046 4.304 4.350 -0.000 0.000 0.263 81 E C -1.640 174.892 176.600 -0.113 0.000 0.992 81 E CA -1.156 55.209 56.400 -0.058 0.000 0.938 81 E CB 0.467 30.152 29.700 -0.024 0.000 0.933 81 E HN 0.321 nan 8.360 nan 0.000 0.453 82 P HA -0.181 nan 4.420 nan 0.000 0.218 82 P C 1.118 178.407 177.300 -0.018 0.000 1.146 82 P CA 1.376 64.460 63.100 -0.028 0.000 0.813 82 P CB -0.119 31.580 31.700 -0.001 0.000 0.778 83 H N -0.851 118.223 119.070 0.005 0.000 2.545 83 H HA 0.053 4.608 4.556 -0.001 0.000 0.282 83 H C 1.274 176.611 175.328 0.014 0.000 1.020 83 H CA 0.606 56.658 56.048 0.006 0.000 1.243 83 H CB -0.836 28.930 29.762 0.007 0.000 1.377 83 H HN 0.198 nan 8.280 nan 0.000 0.581 84 L N 0.854 121.830 121.223 -0.413 0.000 2.607 84 L HA 0.155 4.494 4.340 -0.000 0.000 0.228 84 L C 0.420 177.241 176.870 -0.082 0.000 1.123 84 L CA 0.002 54.699 54.840 -0.239 0.000 0.890 84 L CB 0.191 42.075 42.059 -0.291 0.000 1.103 84 L HN 0.196 nan 8.230 nan 0.000 0.468 85 Q N -0.664 119.106 119.800 -0.050 0.000 2.204 85 Q HA 0.499 4.839 4.340 -0.000 0.000 0.254 85 Q C -0.467 175.526 176.000 -0.011 0.000 0.981 85 Q CA -0.296 55.508 55.803 0.000 0.000 0.897 85 Q CB 2.456 31.207 28.738 0.021 0.000 1.273 85 Q HN -0.015 nan 8.270 nan 0.000 0.464 86 S N -0.669 115.026 115.700 -0.009 0.000 2.564 86 S HA 0.156 4.626 4.470 -0.000 0.000 0.274 86 S C -0.147 174.425 174.600 -0.047 0.000 1.124 86 S CA -0.483 57.684 58.200 -0.055 0.000 0.869 86 S CB 1.574 64.735 63.200 -0.064 0.000 1.105 86 S HN 0.675 nan 8.310 nan 0.000 0.472 87 Q N 1.038 120.692 119.800 -0.243 0.000 2.378 87 Q HA 0.121 4.461 4.340 -0.000 0.000 0.205 87 Q C -0.711 175.154 176.000 -0.225 0.000 0.954 87 Q CA 0.955 56.570 55.803 -0.314 0.000 0.901 87 Q CB 0.071 28.442 28.738 -0.611 0.000 0.981 87 Q HN 0.594 nan 8.270 nan 0.000 0.483 88 F N -0.895 119.076 119.950 0.035 0.000 2.538 88 F HA 0.265 4.792 4.527 0.000 0.000 0.325 88 F C 0.455 175.798 175.800 -0.761 0.000 1.066 88 F CA -1.730 56.179 58.000 -0.151 0.000 0.946 88 F CB 0.552 39.490 39.000 -0.104 0.000 1.199 88 F HN -0.036 nan 8.300 nan 0.000 0.473 89 H N 4.328 122.798 119.070 -1.000 0.000 2.928 89 H HA 0.082 4.638 4.556 -0.000 0.000 0.338 89 H C -1.710 173.263 175.328 -0.592 0.000 1.047 89 H CA -0.926 54.289 56.048 -1.388 0.000 1.435 89 H CB 1.368 30.725 29.762 -0.675 0.000 1.428 89 H HN 0.347 nan 8.280 nan 0.000 0.590 90 P HA 0.060 nan 4.420 nan 0.000 0.257 90 P C -0.075 176.732 177.300 -0.821 0.000 1.281 90 P CA 0.079 62.539 63.100 -1.067 0.000 0.826 90 P CB 0.076 31.485 31.700 -0.484 0.000 1.237 91 F N -1.627 118.086 119.950 -0.395 0.000 2.619 91 F HA -0.232 4.295 4.527 0.000 0.000 0.425 91 F C 0.915 176.535 175.800 -0.301 0.000 0.575 91 F CA 0.460 58.163 58.000 -0.495 0.000 1.289 91 F CB -1.477 36.807 39.000 -1.194 0.000 1.859 91 F HN 0.049 nan 8.300 nan 0.000 0.280 92 I N -1.978 118.542 120.570 -0.083 0.000 3.074 92 I HA 0.451 4.621 4.170 -0.000 0.000 0.310 92 I C 0.217 176.313 176.117 -0.034 0.000 1.153 92 I CA -1.203 60.094 61.300 -0.003 0.000 0.993 92 I CB 2.065 40.107 38.000 0.070 0.000 1.237 92 I HN 0.043 nan 8.210 nan 0.000 0.443 93 K N 2.746 123.136 120.400 -0.017 0.000 2.358 93 K HA 0.402 4.722 4.320 -0.000 0.000 0.197 93 K C 0.375 176.976 176.600 0.001 0.000 1.025 93 K CA 0.136 56.418 56.287 -0.009 0.000 1.104 93 K CB 0.322 32.825 32.500 0.004 0.000 0.855 93 K HN 0.680 nan 8.250 nan 0.000 0.531 94 I N -2.022 118.548 120.570 0.001 0.000 2.525 94 I HA 0.260 4.430 4.170 -0.000 0.000 0.301 94 I C 1.073 177.195 176.117 0.009 0.000 0.992 94 I CA -0.706 60.600 61.300 0.010 0.000 1.162 94 I CB 1.863 39.871 38.000 0.014 0.000 1.332 94 I HN -0.140 nan 8.210 nan 0.000 0.458 95 T N 0.218 114.781 114.554 0.015 0.000 3.037 95 T HA 0.167 4.516 4.350 -0.000 0.000 0.251 95 T C 0.775 175.489 174.700 0.024 0.000 1.079 95 T CA 0.040 62.151 62.100 0.017 0.000 1.067 95 T CB -0.148 68.732 68.868 0.019 0.000 0.948 95 T HN 0.720 nan 8.240 nan 0.000 0.496 96 Q N 1.700 121.516 119.800 0.026 0.000 2.432 96 Q HA 0.615 4.955 4.340 -0.000 0.000 0.264 96 Q C 0.152 176.168 176.000 0.027 0.000 1.035 96 Q CA 0.151 55.973 55.803 0.032 0.000 0.908 96 Q CB 0.512 29.273 28.738 0.039 0.000 1.280 96 Q HN 0.592 nan 8.270 nan 0.000 0.455 97 A N 2.373 125.216 122.820 0.039 0.000 2.304 97 A HA 0.433 4.753 4.320 -0.000 0.000 0.271 97 A C 0.339 177.940 177.584 0.028 0.000 1.091 97 A CA -0.413 51.650 52.037 0.043 0.000 0.812 97 A CB 0.203 19.249 19.000 0.076 0.000 1.056 97 A HN 0.963 nan 8.150 nan 0.000 0.489 98 M N -0.549 119.048 119.600 -0.005 0.000 2.306 98 M HA 0.444 4.924 4.480 -0.000 0.000 0.292 98 M C -0.650 175.720 176.300 0.116 0.000 1.018 98 M CA 0.208 55.453 55.300 -0.091 0.000 1.007 98 M CB 0.374 32.651 32.600 -0.538 0.000 1.510 98 M HN 0.642 nan 8.290 nan 0.000 0.537 99 Y N 0.302 120.628 120.300 0.042 0.000 2.424 99 Y HA 0.618 5.168 4.550 0.001 0.000 0.323 99 Y C -1.143 174.862 175.900 0.174 0.000 1.174 99 Y CA -0.659 57.526 58.100 0.142 0.000 1.060 99 Y CB 1.303 39.819 38.460 0.095 0.000 1.314 99 Y HN 0.192 nan 8.280 nan 0.000 0.439 100 G N 1.452 110.151 108.800 -0.169 0.000 3.176 100 G HA2 0.442 4.402 3.960 -0.000 0.000 0.272 100 G HA3 0.442 4.402 3.960 -0.000 0.000 0.272 100 G C 0.532 175.310 174.900 -0.204 0.000 1.349 100 G CA -0.459 44.610 45.100 -0.052 0.000 0.953 100 G HN 1.102 nan 8.290 nan 0.000 0.559 101 G N -0.545 108.100 108.800 -0.258 0.000 2.422 101 G HA2 -0.092 3.868 3.960 -0.000 0.000 0.218 101 G HA3 -0.092 3.868 3.960 -0.000 0.000 0.218 101 G C 1.678 176.435 174.900 -0.238 0.000 1.146 101 G CA 0.847 45.707 45.100 -0.400 0.000 0.769 101 G HN 0.368 nan 8.290 nan 0.000 0.547 102 L N 0.120 121.233 121.223 -0.182 0.000 2.083 102 L HA -0.068 4.272 4.340 -0.000 0.000 0.209 102 L C 3.046 179.822 176.870 -0.156 0.000 1.083 102 L CA 0.607 55.361 54.840 -0.143 0.000 0.752 102 L CB -0.357 41.635 42.059 -0.112 0.000 0.899 102 L HN 0.147 nan 8.230 nan 0.000 0.433 103 M N -0.796 118.668 119.600 -0.227 0.000 2.117 103 M HA -0.154 4.326 4.480 -0.000 0.000 0.262 103 M C 2.499 178.725 176.300 -0.122 0.000 1.065 103 M CA 1.499 56.663 55.300 -0.228 0.000 1.114 103 M CB -1.244 31.102 32.600 -0.424 0.000 1.361 103 M HN 0.121 nan 8.290 nan 0.000 0.408 104 S N 0.346 115.971 115.700 -0.125 0.000 2.382 104 S HA -0.106 4.364 4.470 -0.000 0.000 0.228 104 S C 1.972 176.499 174.600 -0.122 0.000 1.027 104 S CA 1.685 59.928 58.200 0.072 0.000 0.991 104 S CB -0.329 63.094 63.200 0.373 0.000 0.823 104 S HN 0.521 nan 8.310 nan 0.000 0.469 105 T N 1.524 116.019 114.554 -0.098 0.000 2.746 105 T HA -0.101 4.249 4.350 -0.000 0.000 0.267 105 T C 1.932 176.602 174.700 -0.051 0.000 1.039 105 T CA 1.476 63.528 62.100 -0.080 0.000 1.142 105 T CB -0.194 68.627 68.868 -0.078 0.000 0.866 105 T HN 0.228 nan 8.240 nan 0.000 0.444 106 R N 1.694 122.161 120.500 -0.056 0.000 2.073 106 R HA 0.225 4.565 4.340 -0.000 0.000 0.229 106 R C 2.406 178.721 176.300 0.023 0.000 1.120 106 R CA 1.522 57.610 56.100 -0.021 0.000 0.967 106 R CB -1.010 29.252 30.300 -0.063 0.000 0.862 106 R HN 0.302 nan 8.270 nan 0.000 0.436 107 A N 0.372 123.191 122.820 -0.001 0.000 1.940 107 A HA -0.234 4.086 4.320 -0.000 0.000 0.219 107 A C 2.147 179.692 177.584 -0.065 0.000 1.176 107 A CA 1.705 53.755 52.037 0.023 0.000 0.631 107 A CB -0.642 18.443 19.000 0.141 0.000 0.814 107 A HN 0.595 nan 8.150 nan 0.000 0.446 108 Q N -2.060 117.588 119.800 -0.253 0.000 2.083 108 Q HA -0.206 4.134 4.340 -0.000 0.000 0.198 108 Q C 1.928 177.911 176.000 -0.029 0.000 0.969 108 Q CA 1.667 57.347 55.803 -0.204 0.000 0.838 108 Q CB -0.335 28.244 28.738 -0.266 0.000 0.900 108 Q HN 0.740 nan 8.270 nan 0.000 0.436 109 Y N 0.683 120.932 120.300 -0.086 0.000 2.193 109 Y HA -0.207 4.342 4.550 -0.000 0.000 0.285 109 Y C 1.426 177.304 175.900 -0.036 0.000 1.166 109 Y CA 1.564 59.633 58.100 -0.051 0.000 1.181 109 Y CB 0.092 38.520 38.460 -0.053 0.000 0.976 109 Y HN 0.140 nan 8.280 nan 0.000 0.520 110 L N 0.209 121.477 121.223 0.076 0.000 2.591 110 L HA 0.020 4.360 4.340 -0.000 0.000 0.228 110 L C 0.676 177.533 176.870 -0.022 0.000 1.133 110 L CA 0.508 55.365 54.840 0.029 0.000 0.880 110 L CB -0.191 41.900 42.059 0.054 0.000 1.033 110 L HN 0.136 nan 8.230 nan 0.000 0.450 111 K N -0.679 119.706 120.400 -0.024 0.000 3.291 111 K HA -0.154 4.166 4.320 -0.000 0.000 0.290 111 K C 0.464 177.096 176.600 0.052 0.000 1.235 111 K CA 0.408 56.694 56.287 -0.002 0.000 0.848 111 K CB -1.776 30.700 32.500 -0.040 0.000 1.295 111 K HN 0.270 nan 8.250 nan 0.000 0.497 112 S N 0.564 116.323 115.700 0.099 0.000 2.568 112 S HA 0.135 4.605 4.470 -0.000 0.000 0.282 112 S C 1.169 175.892 174.600 0.205 0.000 1.338 112 S CA -0.408 57.881 58.200 0.148 0.000 1.045 112 S CB 0.576 63.899 63.200 0.205 0.000 0.873 112 S HN 0.251 nan 8.310 nan 0.000 0.516 113 N N 2.074 120.843 118.700 0.116 0.000 2.446 113 N HA 0.218 4.958 4.740 -0.000 0.000 0.179 113 N C 0.687 176.177 175.510 -0.032 0.000 1.054 113 N CA 0.860 53.945 53.050 0.058 0.000 0.905 113 N CB 0.109 38.615 38.487 0.032 0.000 0.973 113 N HN 0.782 nan 8.380 nan 0.000 0.448 114 G N -1.685 107.094 108.800 -0.035 0.000 2.337 114 G HA2 0.225 4.185 3.960 -0.000 0.000 0.298 114 G HA3 0.225 4.185 3.960 -0.000 0.000 0.298 114 G C -1.644 173.240 174.900 -0.026 0.000 1.335 114 G CA -0.730 44.240 45.100 -0.215 0.000 0.875 114 G HN -0.036 nan 8.290 nan 0.000 0.579 115 T N -0.378 114.139 114.554 -0.061 0.000 2.876 115 T HA 0.659 5.009 4.350 -0.000 0.000 0.289 115 T C -0.792 173.812 174.700 -0.160 0.000 1.014 115 T CA -0.489 61.549 62.100 -0.103 0.000 0.986 115 T CB 2.004 70.736 68.868 -0.227 0.000 1.021 115 T HN 0.876 nan 8.240 nan 0.000 0.458 116 V N 3.133 122.903 119.914 -0.240 0.000 2.443 116 V HA 0.492 4.612 4.120 -0.000 0.000 0.293 116 V C -0.573 175.258 176.094 -0.438 0.000 1.021 116 V CA -0.739 61.350 62.300 -0.352 0.000 0.848 116 V CB 1.755 33.323 31.823 -0.426 0.000 0.998 116 V HN 0.746 nan 8.190 nan 0.000 0.424 117 V N 5.343 124.951 119.914 -0.509 0.000 2.378 117 V HA 0.418 4.538 4.120 -0.000 0.000 0.288 117 V C -0.301 175.438 176.094 -0.592 0.000 1.016 117 V CA -0.392 61.639 62.300 -0.450 0.000 0.840 117 V CB 1.331 32.929 31.823 -0.375 0.000 0.994 117 V HN 0.742 nan 8.190 nan 0.000 0.431 118 F N 4.561 124.259 119.950 -0.421 0.000 2.659 118 F HA 0.606 5.133 4.527 0.001 0.000 0.360 118 F C 1.203 176.883 175.800 -0.200 0.000 1.218 118 F CA 0.614 58.265 58.000 -0.582 0.000 1.317 118 F CB 0.208 38.994 39.000 -0.356 0.000 1.697 118 F HN 0.734 nan 8.300 nan 0.000 0.637 119 G N 0.568 109.341 108.800 -0.044 0.000 2.392 119 G HA2 0.348 4.307 3.960 -0.000 0.000 0.260 119 G HA3 0.348 4.307 3.960 -0.000 0.000 0.260 119 G C -1.315 173.613 174.900 0.047 0.000 1.226 119 G CA -1.215 43.954 45.100 0.115 0.000 0.913 119 G HN 0.116 nan 8.290 nan 0.000 0.483 120 R N -0.372 120.138 120.500 0.017 0.000 2.604 120 R HA 0.678 5.017 4.340 -0.000 0.000 0.287 120 R C -0.324 175.993 176.300 0.028 0.000 0.970 120 R CA -0.562 55.556 56.100 0.030 0.000 0.946 120 R CB 1.724 32.048 30.300 0.039 0.000 1.127 120 R HN 0.666 nan 8.270 nan 0.000 0.473 121 I N -1.672 118.932 120.570 0.056 0.000 2.797 121 I HA 0.625 4.795 4.170 -0.000 0.000 0.307 121 I C -0.235 175.973 176.117 0.151 0.000 1.033 121 I CA -0.871 60.510 61.300 0.135 0.000 1.071 121 I CB 1.709 39.782 38.000 0.120 0.000 1.255 121 I HN 0.636 nan 8.210 nan 0.000 0.445 122 R N 0.900 121.526 120.500 0.210 0.000 2.930 122 R HA 0.603 4.943 4.340 -0.000 0.000 0.257 122 R C -1.243 175.188 176.300 0.218 0.000 1.107 122 R CA -0.570 55.630 56.100 0.167 0.000 0.999 122 R CB 0.951 31.310 30.300 0.099 0.000 1.209 122 R HN 0.694 nan 8.270 nan 0.000 0.486 123 D N 0.028 120.490 120.400 0.103 0.000 2.739 123 D HA -0.120 4.520 4.640 -0.000 0.000 0.240 123 D C 1.048 177.380 176.300 0.053 0.000 1.114 123 D CA 0.700 54.704 54.000 0.007 0.000 0.695 123 D CB -1.440 39.281 40.800 -0.132 0.000 1.078 123 D HN 0.388 nan 8.370 nan 0.000 0.434 124 V N 0.335 120.343 119.914 0.157 0.000 2.282 124 V HA -0.300 3.820 4.120 -0.000 0.000 0.249 124 V C 2.120 178.298 176.094 0.140 0.000 1.057 124 V CA 2.301 64.730 62.300 0.215 0.000 1.032 124 V CB -0.097 31.796 31.823 0.117 0.000 0.645 124 V HN 0.279 nan 8.190 nan 0.000 0.447 125 D N -0.828 119.604 120.400 0.053 0.000 2.219 125 D HA -0.156 4.484 4.640 -0.000 0.000 0.205 125 D C 2.130 178.426 176.300 -0.006 0.000 0.970 125 D CA 1.187 55.203 54.000 0.025 0.000 0.851 125 D CB -0.089 40.717 40.800 0.010 0.000 0.943 125 D HN 0.631 nan 8.370 nan 0.000 0.488 126 E N -0.105 120.047 120.200 -0.081 0.000 2.072 126 E HA -0.178 4.172 4.350 -0.000 0.000 0.191 126 E C 1.714 178.231 176.600 -0.137 0.000 0.985 126 E CA 0.837 57.147 56.400 -0.151 0.000 0.801 126 E CB 0.048 29.594 29.700 -0.256 0.000 0.750 126 E HN 0.420 nan 8.360 nan 0.000 0.452 127 H N -0.275 118.830 119.070 0.058 0.000 2.387 127 H HA -0.039 4.518 4.556 0.000 0.000 0.299 127 H C 2.222 177.597 175.328 0.079 0.000 1.099 127 H CA 1.694 57.802 56.048 0.099 0.000 1.315 127 H CB 0.025 29.862 29.762 0.125 0.000 1.380 127 H HN 0.058 nan 8.280 nan 0.000 0.513 128 R N -0.295 120.297 120.500 0.153 0.000 2.092 128 R HA -0.064 4.276 4.340 -0.000 0.000 0.231 128 R C 2.143 178.481 176.300 0.062 0.000 1.119 128 R CA 1.661 57.815 56.100 0.090 0.000 0.970 128 R CB -0.206 30.130 30.300 0.061 0.000 0.864 128 R HN 0.256 nan 8.270 nan 0.000 0.440 129 T N 1.476 116.056 114.554 0.043 0.000 2.821 129 T HA -0.026 4.324 4.350 -0.000 0.000 0.267 129 T C 1.739 176.462 174.700 0.038 0.000 1.046 129 T CA 0.887 63.004 62.100 0.027 0.000 1.139 129 T CB -0.028 68.843 68.868 0.006 0.000 0.871 129 T HN 0.124 nan 8.240 nan 0.000 0.454 130 L N 0.836 122.091 121.223 0.053 0.000 2.376 130 L HA 0.048 4.388 4.340 -0.000 0.000 0.219 130 L C 0.541 177.476 176.870 0.109 0.000 1.133 130 L CA 0.200 55.084 54.840 0.073 0.000 0.816 130 L CB -0.502 41.608 42.059 0.085 0.000 0.933 130 L HN 0.249 nan 8.230 nan 0.000 0.449 131 N N -0.138 118.628 118.700 0.111 0.000 2.740 131 N HA -0.244 4.496 4.740 -0.000 0.000 0.248 131 N C -0.212 175.394 175.510 0.160 0.000 1.062 131 N CA 0.769 53.881 53.050 0.104 0.000 0.704 131 N CB -1.734 36.795 38.487 0.071 0.000 0.968 131 N HN 0.422 nan 8.380 nan 0.000 0.547 132 H N 0.310 119.436 119.070 0.093 0.000 2.541 132 H HA 0.426 4.982 4.556 0.000 0.000 0.316 132 H C -2.377 173.013 175.328 0.105 0.000 1.043 132 H CA -1.779 54.337 56.048 0.114 0.000 1.232 132 H CB 1.022 30.883 29.762 0.165 0.000 1.406 132 H HN -0.041 nan 8.280 nan 0.000 0.469 133 P HA 0.043 nan 4.420 nan 0.000 0.267 133 P C -1.025 176.166 177.300 -0.181 0.000 1.209 133 P CA 0.042 63.030 63.100 -0.186 0.000 0.763 133 P CB 0.736 32.372 31.700 -0.106 0.000 0.816 134 V N 4.947 124.765 119.914 -0.161 0.000 2.668 134 V HA 0.426 4.546 4.120 -0.000 0.000 0.304 134 V C -0.532 175.413 176.094 -0.248 0.000 1.071 134 V CA -0.394 61.813 62.300 -0.155 0.000 0.894 134 V CB 1.385 33.065 31.823 -0.239 0.000 1.008 134 V HN 0.345 nan 8.190 nan 0.000 0.425 135 F N 2.667 122.468 119.950 -0.249 0.000 2.480 135 F HA 0.905 5.432 4.527 0.001 0.000 0.329 135 F C 0.482 176.082 175.800 -0.333 0.000 1.091 135 F CA -0.378 57.471 58.000 -0.251 0.000 0.972 135 F CB 2.183 41.019 39.000 -0.273 0.000 1.150 135 F HN 0.673 nan 8.300 nan 0.000 0.467 136 A N 1.486 124.236 122.820 -0.117 0.000 2.610 136 A HA 0.500 4.820 4.320 -0.000 0.000 0.291 136 A C -0.875 176.663 177.584 -0.077 0.000 1.086 136 A CA -0.636 51.280 52.037 -0.202 0.000 0.677 136 A CB 0.442 19.357 19.000 -0.141 0.000 1.278 136 A HN 0.630 nan 8.150 nan 0.000 0.414 137 Y N 0.573 120.827 120.300 -0.077 0.000 2.274 137 Y HA 0.282 4.831 4.550 -0.001 0.000 0.290 137 Y C 1.711 177.635 175.900 0.040 0.000 1.145 137 Y CA 1.347 59.457 58.100 0.016 0.000 1.203 137 Y CB -0.177 38.327 38.460 0.073 0.000 0.984 137 Y HN 1.122 nan 8.280 nan 0.000 0.533 138 G N -1.701 107.196 108.800 0.162 0.000 2.341 138 G HA2 0.456 4.416 3.960 -0.000 0.000 0.299 138 G HA3 0.456 4.416 3.960 -0.000 0.000 0.299 138 G C -1.683 173.260 174.900 0.072 0.000 1.274 138 G CA -0.246 44.922 45.100 0.112 0.000 0.853 138 G HN 0.197 nan 8.290 nan 0.000 0.493 139 V N -2.478 117.478 119.914 0.070 0.000 3.113 139 V HA 1.086 5.206 4.120 -0.000 0.000 0.316 139 V C 0.315 176.445 176.094 0.060 0.000 1.125 139 V CA 0.046 62.386 62.300 0.066 0.000 1.026 139 V CB 1.494 33.358 31.823 0.068 0.000 1.080 139 V HN 2.201 nan 8.190 nan 0.000 0.444 140 G N 0.040 108.878 108.800 0.063 0.000 2.682 140 G HA2 0.564 4.524 3.960 -0.000 0.000 0.290 140 G HA3 0.564 4.524 3.960 -0.000 0.000 0.290 140 G C 0.042 174.975 174.900 0.055 0.000 1.425 140 G CA 0.089 45.221 45.100 0.053 0.000 0.807 140 G HN 1.645 nan 8.290 nan 0.000 0.482 141 S N -2.297 113.430 115.700 0.045 0.000 2.512 141 S HA 0.218 4.688 4.470 -0.000 0.000 0.216 141 S C 0.663 175.287 174.600 0.039 0.000 1.006 141 S CA 0.137 58.362 58.200 0.041 0.000 0.915 141 S CB -0.046 63.173 63.200 0.033 0.000 0.824 141 S HN 0.837 nan 8.310 nan 0.000 0.497 142 C N 2.638 121.962 119.300 0.041 0.000 2.411 142 C HA 0.858 5.318 4.460 -0.000 0.000 0.330 142 C C 0.819 175.838 174.990 0.048 0.000 1.224 142 C CA -0.639 58.403 59.018 0.040 0.000 1.770 142 C CB 0.380 28.142 27.740 0.036 0.000 2.297 142 C HN 0.705 nan 8.230 nan 0.000 0.507 143 A N 6.469 129.319 122.820 0.049 0.000 2.466 143 A HA 0.419 4.739 4.320 -0.000 0.000 0.238 143 A C -1.267 176.361 177.584 0.073 0.000 1.074 143 A CA -0.541 51.535 52.037 0.063 0.000 0.774 143 A CB 0.010 19.044 19.000 0.057 0.000 1.015 143 A HN 0.816 nan 8.150 nan 0.000 0.498 144 P HA -0.049 nan 4.420 nan 0.000 0.245 144 P C 0.790 178.158 177.300 0.114 0.000 1.212 144 P CA 0.661 63.828 63.100 0.112 0.000 0.774 144 P CB 0.070 31.871 31.700 0.169 0.000 0.999 145 K N 1.238 121.697 120.400 0.098 0.000 2.152 145 K HA -0.110 4.210 4.320 -0.000 0.000 0.206 145 K C 1.920 178.562 176.600 0.071 0.000 1.048 145 K CA 2.003 58.341 56.287 0.086 0.000 0.933 145 K CB -1.607 30.933 32.500 0.066 0.000 0.721 145 K HN -0.006 nan 8.250 nan 0.000 0.447 146 A N 0.494 123.352 122.820 0.063 0.000 2.167 146 A HA 0.115 4.435 4.320 -0.000 0.000 0.214 146 A C 2.018 179.638 177.584 0.059 0.000 1.151 146 A CA 1.112 53.181 52.037 0.054 0.000 0.735 146 A CB -0.355 18.672 19.000 0.044 0.000 0.802 146 A HN 0.355 nan 8.150 nan 0.000 0.467 147 V N -3.861 116.097 119.914 0.073 0.000 3.103 147 V HA 0.415 4.535 4.120 -0.000 0.000 0.229 147 V C 0.596 176.750 176.094 0.099 0.000 1.304 147 V CA 0.538 62.884 62.300 0.077 0.000 1.298 147 V CB -0.288 31.574 31.823 0.065 0.000 1.093 147 V HN 0.597 nan 8.190 nan 0.000 0.489 148 V N -0.205 119.789 119.914 0.133 0.000 3.130 148 V HA 0.829 4.949 4.120 -0.000 0.000 0.310 148 V C -1.216 175.028 176.094 0.250 0.000 1.158 148 V CA -0.683 61.733 62.300 0.193 0.000 1.029 148 V CB 1.924 33.887 31.823 0.234 0.000 1.057 148 V HN 0.886 nan 8.190 nan 0.000 0.436 149 K N 1.793 122.323 120.400 0.216 0.000 2.508 149 K HA 0.900 5.220 4.320 -0.000 0.000 0.260 149 K C -0.630 175.776 176.600 -0.324 0.000 0.949 149 K CA -0.434 55.881 56.287 0.047 0.000 0.834 149 K CB 2.409 34.913 32.500 0.007 0.000 1.365 149 K HN 1.417 nan 8.250 nan 0.000 0.437 150 A N 1.388 123.739 122.820 -0.781 0.000 2.450 150 A HA 0.356 4.676 4.320 -0.000 0.000 0.255 150 A C 0.732 178.077 177.584 -0.398 0.000 1.096 150 A CA -0.203 51.207 52.037 -1.044 0.000 0.778 150 A CB 0.028 18.512 19.000 -0.861 0.000 1.031 150 A HN 0.917 nan 8.150 nan 0.000 0.494 151 V N 0.267 120.001 119.914 -0.300 0.000 3.502 151 V HA 0.632 4.752 4.120 -0.000 0.000 0.288 151 V C 0.598 176.625 176.094 -0.111 0.000 1.461 151 V CA 0.504 62.718 62.300 -0.143 0.000 1.029 151 V CB -0.259 31.513 31.823 -0.085 0.000 0.843 151 V HN 1.443 nan 8.190 nan 0.000 0.438 152 G N 0.425 109.141 108.800 -0.141 0.000 2.732 152 G HA2 0.578 4.538 3.960 -0.000 0.000 0.296 152 G HA3 0.578 4.538 3.960 -0.000 0.000 0.296 152 G C -0.855 173.959 174.900 -0.143 0.000 1.448 152 G CA 0.175 45.211 45.100 -0.107 0.000 0.911 152 G HN 0.553 nan 8.290 nan 0.000 0.528 153 T N -1.001 113.477 114.554 -0.126 0.000 2.887 153 T HA 0.544 4.894 4.350 -0.000 0.000 0.288 153 T C 0.298 174.888 174.700 -0.184 0.000 1.021 153 T CA -0.618 61.350 62.100 -0.220 0.000 1.000 153 T CB 1.732 70.483 68.868 -0.196 0.000 1.034 153 T HN 0.796 nan 8.240 nan 0.000 0.467 154 N N -0.469 118.075 118.700 -0.261 0.000 2.735 154 N HA -0.134 4.606 4.740 -0.000 0.000 0.248 154 N C 0.119 175.571 175.510 -0.098 0.000 1.083 154 N CA 1.103 54.067 53.050 -0.143 0.000 0.703 154 N CB -1.968 36.492 38.487 -0.045 0.000 1.005 154 N HN 1.059 nan 8.380 nan 0.000 0.550 155 V N -3.008 116.838 119.914 -0.115 0.000 3.093 155 V HA 0.482 4.602 4.120 -0.000 0.000 0.320 155 V C 0.840 176.880 176.094 -0.091 0.000 1.093 155 V CA -0.993 61.255 62.300 -0.087 0.000 1.016 155 V CB 1.937 33.712 31.823 -0.080 0.000 1.096 155 V HN 0.204 nan 8.190 nan 0.000 0.452 156 Q N 0.964 120.720 119.800 -0.074 0.000 2.337 156 Q HA 0.409 4.749 4.340 -0.000 0.000 0.270 156 Q C -1.150 174.799 176.000 -0.086 0.000 1.002 156 Q CA -0.188 55.570 55.803 -0.076 0.000 0.888 156 Q CB 0.727 29.431 28.738 -0.057 0.000 1.222 156 Q HN 0.752 nan 8.270 nan 0.000 0.400 157 L N 3.990 125.147 121.223 -0.109 0.000 2.322 157 L HA 0.497 4.837 4.340 -0.000 0.000 0.279 157 L C -0.393 176.402 176.870 -0.125 0.000 1.036 157 L CA -0.670 54.091 54.840 -0.131 0.000 0.807 157 L CB 1.515 43.460 42.059 -0.190 0.000 1.226 157 L HN 0.539 nan 8.230 nan 0.000 0.433 158 K N 4.048 124.379 120.400 -0.115 0.000 2.358 158 K HA 0.546 4.866 4.320 -0.000 0.000 0.260 158 K C -1.179 175.340 176.600 -0.134 0.000 0.956 158 K CA -0.666 55.565 56.287 -0.093 0.000 0.834 158 K CB 2.137 34.602 32.500 -0.059 0.000 1.102 158 K HN 0.327 nan 8.250 nan 0.000 0.431 159 I N 4.334 124.820 120.570 -0.139 0.000 2.330 159 I HA 0.153 4.323 4.170 -0.000 0.000 0.289 159 I C -0.277 175.780 176.117 -0.100 0.000 1.001 159 I CA -1.060 60.132 61.300 -0.179 0.000 1.193 159 I CB 0.847 38.687 38.000 -0.267 0.000 1.345 159 I HN 0.496 nan 8.210 nan 0.000 0.461 160 L N 8.402 129.586 121.223 -0.065 0.000 2.385 160 L HA 0.280 4.620 4.340 -0.000 0.000 0.281 160 L C 0.813 177.651 176.870 -0.053 0.000 1.106 160 L CA 0.461 55.267 54.840 -0.057 0.000 0.856 160 L CB 0.248 42.283 42.059 -0.040 0.000 1.186 160 L HN 0.819 nan 8.230 nan 0.000 0.453 161 T N 0.631 115.128 114.554 -0.096 0.000 2.881 161 T HA 0.344 4.694 4.350 -0.000 0.000 0.278 161 T C 1.143 175.791 174.700 -0.087 0.000 0.982 161 T CA -0.119 61.914 62.100 -0.111 0.000 0.989 161 T CB 1.098 69.853 68.868 -0.188 0.000 1.058 161 T HN 0.679 nan 8.240 nan 0.000 0.529 162 S N -0.564 115.090 115.700 -0.076 0.000 2.607 162 S HA -0.035 4.435 4.470 -0.000 0.000 0.224 162 S C 0.989 175.588 174.600 -0.002 0.000 0.969 162 S CA 0.467 58.663 58.200 -0.005 0.000 0.927 162 S CB -0.684 62.571 63.200 0.092 0.000 0.772 162 S HN 0.887 nan 8.310 nan 0.000 0.533 163 D N 0.074 120.458 120.400 -0.026 0.000 2.328 163 D HA 0.274 4.914 4.640 -0.000 0.000 0.221 163 D C 1.400 177.679 176.300 -0.036 0.000 1.072 163 D CA 0.473 54.465 54.000 -0.014 0.000 0.850 163 D CB -0.525 40.268 40.800 -0.012 0.000 0.922 163 D HN 0.472 nan 8.370 nan 0.000 0.516 164 G N -0.619 108.143 108.800 -0.063 0.000 2.199 164 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.254 164 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.254 164 G C 0.125 174.986 174.900 -0.065 0.000 0.982 164 G CA 0.223 45.281 45.100 -0.071 0.000 0.632 164 G HN 0.389 nan 8.290 nan 0.000 0.529 165 V N 1.691 121.562 119.914 -0.072 0.000 2.509 165 V HA 0.580 4.700 4.120 -0.000 0.000 0.284 165 V C 0.727 176.761 176.094 -0.100 0.000 1.047 165 V CA 0.097 62.350 62.300 -0.078 0.000 0.952 165 V CB 1.628 33.403 31.823 -0.081 0.000 0.988 165 V HN 0.252 nan 8.190 nan 0.000 0.469 166 T N 5.598 120.102 114.554 -0.084 0.000 2.743 166 T HA 0.360 4.710 4.350 -0.000 0.000 0.293 166 T C -0.222 174.421 174.700 -0.095 0.000 0.945 166 T CA -0.445 61.604 62.100 -0.086 0.000 1.030 166 T CB 0.595 69.428 68.868 -0.058 0.000 0.912 166 T HN 0.598 nan 8.240 nan 0.000 0.483 167 Q N 2.116 121.841 119.800 -0.125 0.000 2.257 167 Q HA 0.576 4.916 4.340 -0.000 0.000 0.262 167 Q C 0.092 176.126 176.000 0.057 0.000 0.997 167 Q CA -0.753 54.991 55.803 -0.098 0.000 0.873 167 Q CB 1.934 30.441 28.738 -0.385 0.000 1.312 167 Q HN 0.793 nan 8.270 nan 0.000 0.450 168 T N -1.629 112.989 114.554 0.106 0.000 2.912 168 T HA 0.847 5.197 4.350 -0.000 0.000 0.288 168 T C 0.281 175.025 174.700 0.072 0.000 1.030 168 T CA -0.598 61.538 62.100 0.060 0.000 1.020 168 T CB 1.037 69.905 68.868 0.000 0.000 1.056 168 T HN 0.444 nan 8.240 nan 0.000 0.480 172 G N 1.131 109.873 108.800 -0.096 0.000 2.225 172 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.254 172 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.254 172 G C -0.019 174.703 174.900 -0.296 0.000 0.988 172 G CA 0.406 45.404 45.100 -0.169 0.000 0.625 172 G HN 0.771 nan 8.290 nan 0.000 0.527 173 D N 0.148 120.415 120.400 -0.221 0.000 2.423 173 D HA 0.373 5.013 4.640 -0.000 0.000 0.238 173 D C 0.414 176.566 176.300 -0.246 0.000 1.142 173 D CA 0.282 54.145 54.000 -0.229 0.000 0.884 173 D CB 0.200 40.923 40.800 -0.127 0.000 1.199 173 D HN 0.232 nan 8.370 nan 0.000 0.438 174 Y N 0.863 121.146 120.300 -0.027 0.000 2.316 174 Y HA 0.236 4.786 4.550 -0.001 0.000 0.331 174 Y C 0.506 176.379 175.900 -0.044 0.000 1.083 174 Y CA -0.369 57.717 58.100 -0.024 0.000 1.206 174 Y CB 0.652 39.110 38.460 -0.004 0.000 1.195 174 Y HN 0.053 nan 8.280 nan 0.000 0.497 175 I N 3.071 123.702 120.570 0.103 0.000 2.433 175 I HA 0.622 4.792 4.170 -0.000 0.000 0.292 175 I C -0.211 175.894 176.117 -0.019 0.000 1.001 175 I CA -1.069 60.223 61.300 -0.014 0.000 1.119 175 I CB 1.173 39.118 38.000 -0.091 0.000 1.289 175 I HN 0.643 nan 8.210 nan 0.000 0.438 176 A N 4.165 126.955 122.820 -0.048 0.000 2.386 176 A HA 0.949 5.269 4.320 -0.000 0.000 0.311 176 A C -0.232 177.258 177.584 -0.157 0.000 1.068 176 A CA -0.507 51.495 52.037 -0.059 0.000 0.743 176 A CB 1.923 20.932 19.000 0.015 0.000 1.258 176 A HN 0.862 nan 8.150 nan 0.000 0.429 177 G N 0.933 109.609 108.800 -0.206 0.000 2.682 177 G HA2 0.684 4.644 3.960 -0.000 0.000 0.300 177 G HA3 0.684 4.644 3.960 -0.000 0.000 0.300 177 G C -1.402 173.471 174.900 -0.045 0.000 1.391 177 G CA -0.055 44.800 45.100 -0.407 0.000 0.990 177 G HN 1.067 nan 8.290 nan 0.000 0.501 178 D N -0.823 119.645 120.400 0.113 0.000 3.103 178 D HA 0.176 4.816 4.640 -0.000 0.000 0.337 178 D C 0.286 176.769 176.300 0.304 0.000 1.356 178 D CA -0.707 53.442 54.000 0.248 0.000 0.951 178 D CB 0.054 40.932 40.800 0.130 0.000 1.438 178 D HN 0.121 nan 8.370 nan 0.000 0.562 179 N N -0.575 118.236 118.700 0.185 0.000 2.550 179 N HA 0.002 4.742 4.740 -0.000 0.000 0.186 179 N C 0.413 176.014 175.510 0.152 0.000 1.110 179 N CA 0.330 53.471 53.050 0.152 0.000 0.912 179 N CB -0.356 38.183 38.487 0.086 0.000 0.968 179 N HN 0.331 nan 8.380 nan 0.000 0.448 180 N N 0.111 118.901 118.700 0.150 0.000 2.353 180 N HA 0.082 4.822 4.740 -0.000 0.000 0.185 180 N C 1.213 176.876 175.510 0.255 0.000 1.098 180 N CA 0.627 53.759 53.050 0.136 0.000 0.872 180 N CB 1.149 39.670 38.487 0.057 0.000 0.970 180 N HN 0.211 nan 8.380 nan 0.000 0.467 181 G N 0.957 109.925 108.800 0.280 0.000 2.384 181 G HA2 -0.126 3.834 3.960 -0.000 0.000 0.200 181 G HA3 -0.126 3.834 3.960 -0.000 0.000 0.200 181 G C -1.474 173.463 174.900 0.060 0.000 1.205 181 G CA -0.742 44.518 45.100 0.266 0.000 1.116 181 G HN 0.005 nan 8.290 nan 0.000 0.547 182 I N 0.921 121.483 120.570 -0.014 0.000 2.433 182 I HA 0.677 4.847 4.170 -0.000 0.000 0.292 182 I C 0.147 176.313 176.117 0.082 0.000 1.001 182 I CA -0.868 60.341 61.300 -0.152 0.000 1.119 182 I CB 1.142 38.949 38.000 -0.321 0.000 1.289 182 I HN 0.467 nan 8.210 nan 0.000 0.438 183 V N 6.351 126.321 119.914 0.094 0.000 2.735 183 V HA 0.551 4.671 4.120 -0.000 0.000 0.310 183 V C -0.001 176.157 176.094 0.107 0.000 1.061 183 V CA -0.850 61.570 62.300 0.201 0.000 0.913 183 V CB 2.886 34.829 31.823 0.201 0.000 1.005 183 V HN 0.641 nan 8.190 nan 0.000 0.428 184 R N 4.086 124.688 120.500 0.171 0.000 2.445 184 R HA 0.590 4.930 4.340 -0.000 0.000 0.308 184 R C -1.391 174.985 176.300 0.126 0.000 0.961 184 R CA -0.614 55.533 56.100 0.078 0.000 0.862 184 R CB 1.458 31.735 30.300 -0.039 0.000 1.144 184 R HN 0.717 nan 8.270 nan 0.000 0.447 185 I N 7.002 127.639 120.570 0.113 0.000 2.304 185 I HA 0.257 4.427 4.170 -0.000 0.000 0.291 185 I C -1.848 174.300 176.117 0.051 0.000 1.018 185 I CA -2.099 59.266 61.300 0.109 0.000 1.260 185 I CB 1.947 40.065 38.000 0.196 0.000 1.390 185 I HN 0.286 nan 8.210 nan 0.000 0.475 186 P HA 0.044 nan 4.420 nan 0.000 0.280 186 P C 0.925 178.185 177.300 -0.066 0.000 1.386 186 P CA -0.244 62.834 63.100 -0.037 0.000 0.899 186 P CB 1.075 32.752 31.700 -0.038 0.000 1.098 187 V N 1.849 121.721 119.914 -0.071 0.000 2.626 187 V HA -0.244 3.876 4.120 -0.000 0.000 0.252 187 V C 2.374 178.432 176.094 -0.061 0.000 1.067 187 V CA 1.743 64.005 62.300 -0.064 0.000 1.081 187 V CB -1.532 30.211 31.823 -0.134 0.000 0.686 187 V HN 0.317 nan 8.190 nan 0.000 0.468 188 Q N 1.923 121.683 119.800 -0.065 0.000 2.119 188 Q HA -0.179 4.161 4.340 -0.000 0.000 0.201 188 Q C 2.070 178.038 176.000 -0.054 0.000 0.972 188 Q CA 2.218 57.991 55.803 -0.050 0.000 0.847 188 Q CB -0.309 28.403 28.738 -0.043 0.000 0.903 188 Q HN 0.867 nan 8.270 nan 0.000 0.433 189 E N -0.991 119.156 120.200 -0.088 0.000 2.472 189 E HA 0.117 4.467 4.350 -0.000 0.000 0.196 189 E C -0.175 176.273 176.600 -0.253 0.000 1.033 189 E CA 0.241 56.568 56.400 -0.121 0.000 0.886 189 E CB 0.346 29.976 29.700 -0.117 0.000 0.944 189 E HN 0.069 nan 8.360 nan 0.000 0.492 190 T N 1.821 116.211 114.554 -0.273 0.000 2.855 190 T HA 0.190 4.540 4.350 -0.000 0.000 0.281 190 T C -0.825 173.827 174.700 -0.081 0.000 1.007 190 T CA -0.674 61.168 62.100 -0.430 0.000 1.009 190 T CB 1.934 70.583 68.868 -0.364 0.000 0.983 190 T HN -0.099 nan 8.240 nan 0.000 0.455 191 D N 3.023 123.480 120.400 0.094 0.000 2.393 191 D HA 0.139 4.778 4.640 -0.000 0.000 0.232 191 D C 1.140 177.541 176.300 0.169 0.000 1.192 191 D CA -0.715 53.383 54.000 0.162 0.000 0.882 191 D CB 0.281 41.214 40.800 0.221 0.000 1.038 191 D HN 0.192 nan 8.370 nan 0.000 0.499 192 I N 2.717 123.372 120.570 0.141 0.000 2.226 192 I HA -0.252 3.917 4.170 -0.000 0.000 0.245 192 I C 2.389 178.591 176.117 0.141 0.000 1.100 192 I CA 0.983 62.373 61.300 0.151 0.000 1.374 192 I CB -1.549 36.558 38.000 0.178 0.000 1.057 192 I HN 0.432 nan 8.210 nan 0.000 0.413 193 S N 0.655 116.432 115.700 0.128 0.000 2.402 193 S HA -0.219 4.251 4.470 -0.000 0.000 0.229 193 S C 2.069 176.756 174.600 0.145 0.000 1.021 193 S CA 1.127 59.399 58.200 0.120 0.000 0.974 193 S CB -0.419 62.840 63.200 0.098 0.000 0.800 193 S HN 0.461 nan 8.310 nan 0.000 0.484 194 K N 0.448 120.945 120.400 0.162 0.000 2.057 194 K HA 0.027 4.346 4.320 -0.000 0.000 0.206 194 K C 2.160 178.882 176.600 0.204 0.000 1.050 194 K CA 1.131 57.525 56.287 0.178 0.000 0.935 194 K CB -0.310 32.289 32.500 0.167 0.000 0.715 194 K HN 0.346 nan 8.250 nan 0.000 0.439 195 L N 0.755 122.111 121.223 0.221 0.000 2.017 195 L HA -0.148 4.192 4.340 -0.000 0.000 0.208 195 L C 2.070 179.056 176.870 0.192 0.000 1.073 195 L CA 1.295 56.266 54.840 0.218 0.000 0.745 195 L CB -0.322 41.871 42.059 0.223 0.000 0.894 195 L HN -0.013 nan 8.230 nan 0.000 0.432 196 V N -0.827 119.208 119.914 0.201 0.000 2.287 196 V HA -0.339 3.781 4.120 -0.000 0.000 0.248 196 V C 2.467 178.662 176.094 0.169 0.000 1.053 196 V CA 2.307 64.758 62.300 0.252 0.000 1.027 196 V CB -1.012 30.952 31.823 0.235 0.000 0.646 196 V HN 0.545 nan 8.190 nan 0.000 0.447 197 T N -0.950 113.696 114.554 0.152 0.000 2.684 197 T HA -0.282 4.068 4.350 -0.000 0.000 0.267 197 T C 1.734 176.425 174.700 -0.016 0.000 1.036 197 T CA 2.340 64.511 62.100 0.118 0.000 1.148 197 T CB -0.432 68.552 68.868 0.192 0.000 0.863 197 T HN 0.598 nan 8.240 nan 0.000 0.436 198 Y N 1.424 121.651 120.300 -0.123 0.000 2.145 198 Y HA -0.112 4.440 4.550 0.003 0.000 0.286 198 Y C 2.060 177.759 175.900 -0.334 0.000 1.145 198 Y CA 1.100 59.000 58.100 -0.333 0.000 1.148 198 Y CB -0.423 37.930 38.460 -0.179 0.000 0.981 198 Y HN 0.175 nan 8.280 nan 0.000 0.507 199 I N 0.145 120.616 120.570 -0.165 0.000 2.252 199 I HA -0.279 3.891 4.170 -0.000 0.000 0.245 199 I C 2.217 178.020 176.117 -0.522 0.000 1.102 199 I CA 1.677 62.720 61.300 -0.428 0.000 1.385 199 I CB -0.433 37.124 38.000 -0.739 0.000 1.064 199 I HN 0.297 nan 8.210 nan 0.000 0.414 200 E N 0.695 120.696 120.200 -0.331 0.000 2.085 200 E HA -0.290 4.060 4.350 -0.000 0.000 0.194 200 E C 2.070 178.531 176.600 -0.232 0.000 0.994 200 E CA 1.242 57.546 56.400 -0.161 0.000 0.801 200 E CB -0.044 29.667 29.700 0.018 0.000 0.743 200 E HN 0.191 nan 8.360 nan 0.000 0.453 201 K N 0.737 120.924 120.400 -0.356 0.000 2.057 201 K HA -0.078 4.242 4.320 -0.000 0.000 0.206 201 K C 2.175 178.517 176.600 -0.430 0.000 1.050 201 K CA 1.296 57.342 56.287 -0.401 0.000 0.935 201 K CB -0.413 31.714 32.500 -0.621 0.000 0.715 201 K HN -0.044 nan 8.250 nan 0.000 0.439 202 S N -0.138 115.205 115.700 -0.596 0.000 2.368 202 S HA -0.066 4.404 4.470 -0.000 0.000 0.225 202 S C 1.868 176.297 174.600 -0.285 0.000 1.030 202 S CA 1.303 59.208 58.200 -0.491 0.000 0.999 202 S CB -0.318 62.524 63.200 -0.597 0.000 0.844 202 S HN 0.360 nan 8.310 nan 0.000 0.459 203 I N 1.338 121.751 120.570 -0.262 0.000 2.208 203 I HA -0.193 3.977 4.170 -0.000 0.000 0.245 203 I C 2.569 178.616 176.117 -0.116 0.000 1.097 203 I CA 1.572 62.775 61.300 -0.161 0.000 1.363 203 I CB -0.434 37.486 38.000 -0.133 0.000 1.051 203 I HN 0.408 nan 8.210 nan 0.000 0.413 204 E N 0.261 120.388 120.200 -0.123 0.000 2.085 204 E HA -0.196 4.154 4.350 -0.000 0.000 0.194 204 E C 2.339 178.888 176.600 -0.086 0.000 0.994 204 E CA 1.425 57.773 56.400 -0.087 0.000 0.801 204 E CB -0.127 29.524 29.700 -0.082 0.000 0.743 204 E HN 0.304 nan 8.360 nan 0.000 0.453 205 V N 1.920 121.763 119.914 -0.118 0.000 2.295 205 V HA -0.246 3.874 4.120 -0.000 0.000 0.246 205 V C 1.679 177.727 176.094 -0.076 0.000 1.049 205 V CA 2.026 64.267 62.300 -0.099 0.000 1.024 205 V CB -0.394 31.351 31.823 -0.131 0.000 0.648 205 V HN 0.189 nan 8.190 nan 0.000 0.447 206 D N -0.380 119.969 120.400 -0.085 0.000 2.219 206 D HA -0.108 4.532 4.640 -0.000 0.000 0.205 206 D C 1.879 178.153 176.300 -0.044 0.000 0.970 206 D CA 0.816 54.779 54.000 -0.061 0.000 0.851 206 D CB -0.192 40.569 40.800 -0.065 0.000 0.943 206 D HN 0.363 nan 8.370 nan 0.000 0.488 207 L N 0.448 121.644 121.223 -0.045 0.000 2.017 207 L HA -0.100 4.240 4.340 -0.000 0.000 0.208 207 L C 2.023 178.877 176.870 -0.026 0.000 1.073 207 L CA 1.448 56.270 54.840 -0.030 0.000 0.745 207 L CB -0.534 41.508 42.059 -0.028 0.000 0.894 207 L HN 0.002 nan 8.230 nan 0.000 0.432 208 L N -1.513 119.692 121.223 -0.031 0.000 2.083 208 L HA -0.205 4.135 4.340 -0.000 0.000 0.209 208 L C 2.437 179.294 176.870 -0.022 0.000 1.083 208 L CA 1.095 55.920 54.840 -0.025 0.000 0.752 208 L CB -0.720 41.323 42.059 -0.027 0.000 0.899 208 L HN 0.159 nan 8.230 nan 0.000 0.433 209 V N -0.976 118.923 119.914 -0.026 0.000 2.295 209 V HA -0.299 3.821 4.120 -0.000 0.000 0.246 209 V C 2.708 178.792 176.094 -0.017 0.000 1.049 209 V CA 1.993 64.280 62.300 -0.021 0.000 1.024 209 V CB -0.482 31.326 31.823 -0.025 0.000 0.648 209 V HN 0.482 nan 8.190 nan 0.000 0.447 210 S N -0.397 115.292 115.700 -0.018 0.000 2.365 210 S HA -0.253 4.217 4.470 -0.000 0.000 0.225 210 S C 1.998 176.592 174.600 -0.011 0.000 1.039 210 S CA 1.845 60.037 58.200 -0.014 0.000 1.033 210 S CB -0.295 62.897 63.200 -0.014 0.000 0.887 210 S HN 0.656 nan 8.310 nan 0.000 0.447 211 E N 0.763 120.956 120.200 -0.012 0.000 2.152 211 E HA -0.080 4.270 4.350 -0.000 0.000 0.192 211 E C 1.740 178.335 176.600 -0.008 0.000 0.983 211 E CA 0.892 57.286 56.400 -0.009 0.000 0.818 211 E CB -0.454 29.240 29.700 -0.010 0.000 0.758 211 E HN 0.591 nan 8.360 nan 0.000 0.467 212 D N 0.884 121.278 120.400 -0.010 0.000 2.117 212 D HA -0.099 4.540 4.640 -0.000 0.000 0.197 212 D C 2.104 178.400 176.300 -0.007 0.000 0.987 212 D CA 0.674 54.669 54.000 -0.008 0.000 0.829 212 D CB -0.246 40.548 40.800 -0.009 0.000 0.961 212 D HN 0.195 nan 8.370 nan 0.000 0.460 213 I N 0.761 121.327 120.570 -0.008 0.000 2.286 213 I HA -0.234 3.936 4.170 -0.000 0.000 0.248 213 I C 2.071 178.185 176.117 -0.005 0.000 1.115 213 I CA 1.112 62.408 61.300 -0.006 0.000 1.392 213 I CB -0.103 37.893 38.000 -0.007 0.000 1.065 213 I HN -0.075 nan 8.210 nan 0.000 0.418 214 K N 0.445 120.842 120.400 -0.005 0.000 2.362 214 K HA -0.061 4.259 4.320 -0.000 0.000 0.200 214 K C 1.101 177.699 176.600 -0.004 0.000 1.046 214 K CA 0.625 56.909 56.287 -0.004 0.000 0.952 214 K CB -0.127 32.370 32.500 -0.004 0.000 0.753 214 K HN 0.279 nan 8.250 nan 0.000 0.466 215 N N 0.095 118.793 118.700 -0.004 0.000 2.322 215 N HA 0.014 4.754 4.740 -0.000 0.000 0.194 215 N C 0.681 176.189 175.510 -0.003 0.000 1.126 215 N CA 0.706 53.754 53.050 -0.004 0.000 0.845 215 N CB 1.153 39.638 38.487 -0.004 0.000 0.976 215 N HN 0.350 nan 8.380 nan 0.000 0.475 216 G N 0.839 109.637 108.800 -0.003 0.000 2.143 216 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.249 216 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.249 216 G C 0.117 175.015 174.900 -0.003 0.000 0.981 216 G CA -0.245 44.853 45.100 -0.003 0.000 0.665 216 G HN 0.327 nan 8.290 nan 0.000 0.528 217 I N 1.837 122.404 120.570 -0.004 0.000 2.496 217 I HA 0.229 4.399 4.170 -0.000 0.000 0.285 217 I C -1.584 174.531 176.117 -0.004 0.000 1.080 217 I CA -2.006 59.292 61.300 -0.004 0.000 1.404 217 I CB 0.857 38.854 38.000 -0.005 0.000 1.403 217 I HN -0.112 nan 8.210 nan 0.000 0.539 218 P HA -0.001 nan 4.420 nan 0.000 0.266 218 P C 0.251 177.548 177.300 -0.005 0.000 1.195 218 P CA 0.026 63.124 63.100 -0.004 0.000 0.768 218 P CB 0.861 32.559 31.700 -0.003 0.000 0.838 219 A N 4.052 126.869 122.820 -0.005 0.000 1.902 219 A HA -0.194 4.126 4.320 -0.000 0.000 0.217 219 A C 1.823 179.403 177.584 -0.006 0.000 1.181 219 A CA 1.445 53.478 52.037 -0.006 0.000 0.623 219 A CB -0.752 18.244 19.000 -0.007 0.000 0.818 219 A HN 0.392 nan 8.150 nan 0.000 0.443 220 K N -0.182 120.215 120.400 -0.005 0.000 2.057 220 K HA -0.153 4.167 4.320 -0.000 0.000 0.206 220 K C 2.153 178.751 176.600 -0.004 0.000 1.050 220 K CA 1.511 57.795 56.287 -0.004 0.000 0.935 220 K CB -0.675 31.823 32.500 -0.003 0.000 0.715 220 K HN 0.767 nan 8.250 nan 0.000 0.439 221 Q N 0.696 120.494 119.800 -0.004 0.000 2.030 221 Q HA -0.171 4.169 4.340 -0.000 0.000 0.204 221 Q C 2.000 177.997 176.000 -0.005 0.000 0.986 221 Q CA 1.988 57.789 55.803 -0.003 0.000 0.843 221 Q CB -0.134 28.602 28.738 -0.003 0.000 0.904 221 Q HN 0.269 nan 8.270 nan 0.000 0.420 222 A N 0.577 123.393 122.820 -0.006 0.000 1.883 222 A HA -0.277 4.043 4.320 -0.000 0.000 0.217 222 A C 1.977 179.555 177.584 -0.011 0.000 1.186 222 A CA 1.827 53.859 52.037 -0.008 0.000 0.624 222 A CB -0.700 18.295 19.000 -0.010 0.000 0.822 222 A HN 0.585 nan 8.150 nan 0.000 0.444 223 Q N -0.527 119.267 119.800 -0.010 0.000 2.030 223 Q HA -0.203 4.137 4.340 -0.000 0.000 0.204 223 Q C 1.982 177.977 176.000 -0.008 0.000 0.986 223 Q CA 1.620 57.416 55.803 -0.012 0.000 0.843 223 Q CB -0.274 28.458 28.738 -0.010 0.000 0.904 223 Q HN 0.641 nan 8.270 nan 0.000 0.420 224 N N 0.695 119.393 118.700 -0.004 0.000 2.120 224 N HA -0.164 4.576 4.740 -0.000 0.000 0.188 224 N C 1.321 176.831 175.510 -0.000 0.000 1.024 224 N CA 1.477 54.527 53.050 -0.000 0.000 0.852 224 N CB -0.415 38.072 38.487 0.001 0.000 1.003 224 N HN 0.268 nan 8.380 nan 0.000 0.424 225 D N 0.572 120.971 120.400 -0.003 0.000 2.084 225 D HA -0.094 4.546 4.640 -0.000 0.000 0.194 225 D C 1.778 178.075 176.300 -0.005 0.000 0.990 225 D CA 1.163 55.162 54.000 -0.003 0.000 0.826 225 D CB 0.222 41.019 40.800 -0.004 0.000 0.971 225 D HN -0.023 nan 8.370 nan 0.000 0.453 226 R N 0.006 120.500 120.500 -0.011 0.000 2.115 226 R HA 0.116 4.456 4.340 -0.000 0.000 0.226 226 R C 2.325 178.612 176.300 -0.022 0.000 1.100 226 R CA 0.631 56.720 56.100 -0.018 0.000 0.980 226 R CB -0.478 29.806 30.300 -0.026 0.000 0.875 226 R HN 0.311 nan 8.270 nan 0.000 0.445 227 R N 0.796 121.286 120.500 -0.017 0.000 2.299 227 R HA 0.019 4.359 4.340 -0.000 0.000 0.197 227 R C 2.050 178.356 176.300 0.010 0.000 0.971 227 R CA 0.800 56.891 56.100 -0.015 0.000 1.030 227 R CB -0.017 30.278 30.300 -0.008 0.000 0.932 227 R HN 0.239 nan 8.270 nan 0.000 0.477 228 S N 0.843 116.551 115.700 0.013 0.000 2.383 228 S HA -0.159 4.311 4.470 -0.000 0.000 0.229 228 S C 2.213 176.841 174.600 0.045 0.000 1.030 228 S CA 1.390 59.605 58.200 0.026 0.000 1.002 228 S CB -0.783 62.427 63.200 0.017 0.000 0.829 228 S HN 0.286 nan 8.310 nan 0.000 0.467 229 V N 0.124 120.064 119.914 0.044 0.000 2.720 229 V HA 0.039 4.159 4.120 -0.000 0.000 0.256 229 V C 2.107 178.307 176.094 0.177 0.000 1.082 229 V CA 1.421 63.773 62.300 0.085 0.000 1.101 229 V CB -1.131 30.731 31.823 0.066 0.000 0.693 229 V HN 0.533 nan 8.190 nan 0.000 0.479 230 L N -0.909 120.385 121.223 0.118 0.000 2.313 230 L HA 0.011 4.351 4.340 -0.000 0.000 0.214 230 L C 2.629 179.695 176.870 0.325 0.000 1.119 230 L CA 0.847 55.794 54.840 0.179 0.000 0.809 230 L CB -0.507 41.566 42.059 0.023 0.000 0.933 230 L HN 0.257 nan 8.230 nan 0.000 0.449 231 K N 1.369 121.883 120.400 0.190 0.000 2.074 231 K HA -0.213 4.107 4.320 -0.000 0.000 0.209 231 K C 1.958 178.633 176.600 0.125 0.000 1.048 231 K CA 1.642 58.009 56.287 0.134 0.000 0.926 231 K CB -0.387 32.156 32.500 0.071 0.000 0.713 231 K HN 0.407 nan 8.250 nan 0.000 0.444 232 K N -0.749 119.710 120.400 0.098 0.000 2.152 232 K HA -0.172 4.148 4.320 -0.000 0.000 0.206 232 K C 1.520 178.090 176.600 -0.050 0.000 1.048 232 K CA 1.674 57.940 56.287 -0.035 0.000 0.933 232 K CB -0.559 31.846 32.500 -0.158 0.000 0.721 232 K HN 0.137 nan 8.250 nan 0.000 0.447 233 Y N 0.811 121.152 120.300 0.068 0.000 2.561 233 Y HA 0.200 4.749 4.550 -0.001 0.000 0.291 233 Y C 1.258 177.168 175.900 0.016 0.000 1.141 233 Y CA 0.625 58.780 58.100 0.093 0.000 1.303 233 Y CB -0.075 38.544 38.460 0.266 0.000 1.015 233 Y HN 0.280 nan 8.280 nan 0.000 0.547 234 I N 0.000 120.649 120.570 0.131 0.000 2.984 234 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 234 I CA 0.000 nan 61.300 nan 0.000 1.566 234 I CB 0.000 nan 38.000 nan 0.000 1.214 234 I HN 0.000 nan 8.210 nan 0.000 0.494