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 1d4m_1_3 DATA FIRST_RESID 1 DATA SEQUENCE GLPTMNTPGS TQFLTSDDFQ SPCALPQFDV TPSMNIPGEV KNLMEIAEVD DATA SEQUENCE SVVPVNNVQD TTDQMEMFRI PVTINAPLQQ QVFGLRLQPG LDSVFKHTLL DATA SEQUENCE GEILNYYAHW SGSMKLTFVF CGSAMATGKF LIAYSPPGAN PPKTRKDAML DATA SEQUENCE GTHIIWDIGL QSSCVLCVPW ISQTHYRLVQ QDEYTSAGYV TCWYQTGMIV DATA SEQUENCE PPGTPNSSSI MCFASACNDF SVRMLRDTPF ISQDNKLQ 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.896 174.900 -0.006 0.000 0.946 1 G CA 0.000 45.096 45.100 -0.007 0.000 0.502 2 L N 1.496 122.715 121.223 -0.007 0.000 2.410 2 L HA 0.594 4.934 4.340 0.000 0.000 0.273 2 L C -1.866 175.000 176.870 -0.007 0.000 1.144 2 L CA -1.187 53.648 54.840 -0.007 0.000 0.863 2 L CB 0.148 42.203 42.059 -0.007 0.000 1.140 2 L HN 0.272 nan 8.230 nan 0.000 0.463 3 P HA 0.262 nan 4.420 nan 0.000 0.267 3 P C -1.042 176.254 177.300 -0.007 0.000 1.209 3 P CA -0.105 62.992 63.100 -0.006 0.000 0.763 3 P CB 0.582 32.279 31.700 -0.005 0.000 0.816 4 T N -0.047 114.502 114.554 -0.008 0.000 2.887 4 T HA 0.775 5.125 4.350 0.000 0.000 0.292 4 T C -0.736 173.959 174.700 -0.009 0.000 1.087 4 T CA -0.945 61.150 62.100 -0.010 0.000 1.009 4 T CB 1.614 70.474 68.868 -0.013 0.000 1.203 4 T HN 0.339 nan 8.240 nan 0.000 0.518 5 M N 2.450 122.044 119.600 -0.009 0.000 2.206 5 M HA 0.376 4.856 4.480 0.000 0.000 0.272 5 M C -1.596 174.698 176.300 -0.009 0.000 1.012 5 M CA -0.646 54.649 55.300 -0.008 0.000 0.986 5 M CB 1.560 34.157 32.600 -0.005 0.000 1.740 5 M HN 0.633 nan 8.290 nan 0.000 0.472 6 N N 2.854 121.548 118.700 -0.011 0.000 2.492 6 N HA 0.223 4.964 4.740 0.000 0.000 0.262 6 N C -0.210 175.296 175.510 -0.006 0.000 1.202 6 N CA 0.352 53.395 53.050 -0.012 0.000 0.926 6 N CB 1.198 39.677 38.487 -0.013 0.000 1.078 6 N HN 0.665 nan 8.380 nan 0.000 0.454 7 T N -1.139 113.413 114.554 -0.004 0.000 2.936 7 T HA 0.578 4.928 4.350 0.000 0.000 0.282 7 T C -2.467 172.237 174.700 0.006 0.000 1.003 7 T CA -1.901 60.200 62.100 0.002 0.000 1.005 7 T CB 1.041 69.912 68.868 0.006 0.000 1.097 7 T HN 0.119 nan 8.240 nan 0.000 0.532 8 P HA 0.370 nan 4.420 nan 0.000 0.267 8 P C 1.090 178.403 177.300 0.021 0.000 1.200 8 P CA 1.134 64.243 63.100 0.014 0.000 0.772 8 P CB 0.143 31.851 31.700 0.013 0.000 0.855 9 G N 0.883 109.698 108.800 0.026 0.000 2.232 9 G HA2 -0.252 3.708 3.960 0.000 0.000 0.226 9 G HA3 -0.252 3.708 3.960 0.000 0.000 0.226 9 G C 0.580 175.502 174.900 0.037 0.000 0.996 9 G CA 0.112 45.237 45.100 0.042 0.000 0.626 9 G HN 0.766 nan 8.290 nan 0.000 0.509 10 S N 1.220 116.929 115.700 0.015 0.000 2.546 10 S HA 0.426 4.896 4.470 0.000 0.000 0.290 10 S C 1.783 176.386 174.600 0.005 0.000 1.290 10 S CA 1.984 60.181 58.200 -0.005 0.000 1.069 10 S CB 0.073 63.266 63.200 -0.012 0.000 0.846 10 S HN 2.309 nan 8.310 nan 0.000 0.495 11 T N 0.312 114.864 114.554 -0.004 0.000 7.679 11 T HA -0.303 4.047 4.350 0.000 0.000 0.300 11 T C 0.116 174.848 174.700 0.054 0.000 2.098 11 T CA 1.589 63.695 62.100 0.010 0.000 3.313 11 T CB -2.438 66.434 68.868 0.007 0.000 1.898 11 T HN 1.037 nan 8.240 nan 0.000 1.144 12 Q N 0.897 120.745 119.800 0.079 0.000 2.368 12 Q HA 0.566 4.906 4.340 0.000 0.000 0.237 12 Q C -0.343 175.794 176.000 0.229 0.000 0.987 12 Q CA -0.861 55.018 55.803 0.126 0.000 0.896 12 Q CB 0.553 29.350 28.738 0.098 0.000 1.241 12 Q HN 0.459 nan 8.270 nan 0.000 0.485 13 F N 3.544 123.521 119.950 0.045 0.000 2.359 13 F HA 0.361 4.888 4.527 0.000 0.000 0.369 13 F C -1.874 173.953 175.800 0.046 0.000 1.084 13 F CA -2.054 55.979 58.000 0.054 0.000 1.096 13 F CB 0.779 39.800 39.000 0.034 0.000 1.335 13 F HN 0.554 nan 8.300 nan 0.000 0.457 14 L N 6.272 127.600 121.223 0.174 0.000 2.257 14 L HA 0.373 4.713 4.340 0.000 0.000 0.290 14 L C 1.106 177.908 176.870 -0.113 0.000 1.044 14 L CA 0.392 55.202 54.840 -0.050 0.000 0.810 14 L CB 1.094 43.173 42.059 0.033 0.000 1.193 14 L HN 0.691 nan 8.230 nan 0.000 0.425 15 T N 1.633 115.978 114.554 -0.350 0.000 2.778 15 T HA -0.153 4.197 4.350 0.000 0.000 0.269 15 T C 1.288 175.951 174.700 -0.061 0.000 1.050 15 T CA 2.071 64.016 62.100 -0.260 0.000 1.137 15 T CB -0.155 68.541 68.868 -0.287 0.000 0.860 15 T HN 0.823 nan 8.240 nan 0.000 0.468 16 S N 1.448 117.103 115.700 -0.076 0.000 2.583 16 S HA 0.165 4.635 4.470 0.000 0.000 0.239 16 S C 0.087 174.631 174.600 -0.093 0.000 0.966 16 S CA -0.794 57.365 58.200 -0.068 0.000 0.973 16 S CB -0.295 62.859 63.200 -0.076 0.000 0.794 16 S HN 0.576 nan 8.310 nan 0.000 0.463 17 D N 1.076 121.427 120.400 -0.083 0.000 2.371 17 D HA 0.259 4.899 4.640 0.000 0.000 0.242 17 D C -0.449 175.656 176.300 -0.326 0.000 1.218 17 D CA -0.203 53.649 54.000 -0.246 0.000 0.945 17 D CB 0.320 41.023 40.800 -0.162 0.000 1.137 17 D HN 0.084 nan 8.370 nan 0.000 0.464 18 D N -0.361 119.650 120.400 -0.649 0.000 2.735 18 D HA 0.214 4.854 4.640 0.000 0.000 0.291 18 D C -1.612 174.423 176.300 -0.442 0.000 1.205 18 D CA -0.467 53.291 54.000 -0.404 0.000 0.777 18 D CB -0.498 40.146 40.800 -0.261 0.000 1.234 18 D HN 0.154 nan 8.370 nan 0.000 0.520 19 F N 0.111 120.072 119.950 0.019 0.000 2.572 19 F HA 0.531 5.058 4.527 0.000 0.000 0.342 19 F C 1.133 176.934 175.800 0.002 0.000 1.064 19 F CA -0.832 57.174 58.000 0.010 0.000 1.008 19 F CB 0.814 39.820 39.000 0.010 0.000 1.303 19 F HN -0.103 nan 8.300 nan 0.000 0.492 20 Q N 0.191 120.130 119.800 0.230 0.000 2.212 20 Q HA 0.675 5.015 4.340 0.000 0.000 0.238 20 Q C -0.930 175.121 176.000 0.085 0.000 0.955 20 Q CA -0.710 55.160 55.803 0.111 0.000 0.906 20 Q CB 1.844 30.628 28.738 0.077 0.000 1.215 20 Q HN 0.733 nan 8.270 nan 0.000 0.478 21 S N -0.402 115.324 115.700 0.043 0.000 2.547 21 S HA 0.565 5.035 4.470 0.000 0.000 0.270 21 S C -2.700 171.901 174.600 0.003 0.000 1.150 21 S CA -1.334 56.876 58.200 0.016 0.000 0.850 21 S CB 0.713 63.918 63.200 0.009 0.000 1.118 21 S HN 0.533 nan 8.310 nan 0.000 0.461 22 P HA 0.234 nan 4.420 nan 0.000 0.266 22 P C -0.522 176.771 177.300 -0.010 0.000 1.195 22 P CA -0.221 62.874 63.100 -0.008 0.000 0.768 22 P CB 0.191 31.883 31.700 -0.013 0.000 0.838 23 C N 2.391 121.688 119.300 -0.005 0.000 2.325 23 C HA 0.499 4.959 4.460 0.000 0.000 0.347 23 C C 1.810 176.794 174.990 -0.010 0.000 1.263 23 C CA 0.146 59.159 59.018 -0.009 0.000 1.806 23 C CB -0.738 27.004 27.740 0.004 0.000 2.405 23 C HN 0.751 nan 8.230 nan 0.000 0.537 24 A N 4.903 127.709 122.820 -0.024 0.000 2.119 24 A HA 0.146 4.466 4.320 0.000 0.000 0.217 24 A C 0.646 178.224 177.584 -0.010 0.000 1.153 24 A CA 1.054 53.078 52.037 -0.022 0.000 0.692 24 A CB -0.151 18.828 19.000 -0.035 0.000 0.799 24 A HN 0.689 nan 8.150 nan 0.000 0.458 25 L N 0.947 122.165 121.223 -0.008 0.000 2.599 25 L HA 0.356 4.697 4.340 0.000 0.000 0.241 25 L C -2.653 174.268 176.870 0.085 0.000 1.207 25 L CA -2.481 52.380 54.840 0.036 0.000 0.987 25 L CB 0.517 42.562 42.059 -0.023 0.000 1.318 25 L HN -0.039 nan 8.230 nan 0.000 0.458 26 P HA 0.060 nan 4.420 nan 0.000 0.262 26 P C 0.156 177.506 177.300 0.084 0.000 1.182 26 P CA 0.144 63.281 63.100 0.061 0.000 0.761 26 P CB 0.467 32.189 31.700 0.038 0.000 0.795 27 Q N -0.466 119.383 119.800 0.082 0.000 2.489 27 Q HA -0.234 4.106 4.340 0.000 0.000 0.259 27 Q C -0.210 175.843 176.000 0.089 0.000 0.934 27 Q CA 0.701 56.544 55.803 0.068 0.000 1.131 27 Q CB -2.478 26.280 28.738 0.033 0.000 1.472 27 Q HN 0.568 nan 8.270 nan 0.000 0.560 28 F N 2.025 121.974 119.950 -0.002 0.000 2.538 28 F HA 0.151 4.679 4.527 0.000 0.000 0.371 28 F C 0.677 176.476 175.800 -0.002 0.000 1.087 28 F CA -0.115 57.883 58.000 -0.002 0.000 1.250 28 F CB 0.575 39.573 39.000 -0.003 0.000 1.110 28 F HN -0.094 nan 8.300 nan 0.000 0.570 29 D N 5.963 126.055 120.400 -0.514 0.000 2.411 29 D HA 0.174 4.814 4.640 0.000 0.000 0.225 29 D C -0.564 175.540 176.300 -0.326 0.000 1.156 29 D CA -0.122 53.691 54.000 -0.312 0.000 0.874 29 D CB 0.708 41.345 40.800 -0.272 0.000 1.034 29 D HN 0.323 nan 8.370 nan 0.000 0.502 30 V N 3.730 123.657 119.914 0.022 0.000 2.788 30 V HA -0.014 4.106 4.120 0.000 0.000 0.307 30 V C 0.882 177.008 176.094 0.054 0.000 1.069 30 V CA 0.290 62.688 62.300 0.163 0.000 1.173 30 V CB 1.102 33.021 31.823 0.161 0.000 0.925 30 V HN 0.611 nan 8.190 nan 0.000 0.492 31 T N 7.828 122.435 114.554 0.088 0.000 2.916 31 T HA 0.182 4.532 4.350 0.000 0.000 0.303 31 T C -1.995 172.723 174.700 0.030 0.000 1.025 31 T CA -0.456 61.668 62.100 0.039 0.000 1.142 31 T CB 0.531 69.431 68.868 0.054 0.000 0.947 31 T HN 0.596 nan 8.240 nan 0.000 0.544 32 P HA 0.106 nan 4.420 nan 0.000 0.266 32 P C -0.116 177.192 177.300 0.014 0.000 1.193 32 P CA -0.146 62.960 63.100 0.010 0.000 0.770 32 P CB 0.429 32.130 31.700 0.001 0.000 0.836 33 S N 1.867 117.575 115.700 0.013 0.000 2.585 33 S HA 0.468 4.938 4.470 0.000 0.000 0.273 33 S C -0.259 174.346 174.600 0.008 0.000 1.339 33 S CA -0.416 57.791 58.200 0.012 0.000 1.028 33 S CB -0.184 63.022 63.200 0.011 0.000 0.906 33 S HN 0.480 nan 8.310 nan 0.000 0.528 34 M N 4.044 123.648 119.600 0.007 0.000 2.446 34 M HA 0.346 4.826 4.480 0.000 0.000 0.294 34 M C -0.740 175.561 176.300 0.003 0.000 1.158 34 M CA -0.391 54.911 55.300 0.004 0.000 0.899 34 M CB 1.608 34.211 32.600 0.004 0.000 1.687 34 M HN 0.756 nan 8.290 nan 0.000 0.455 35 N N 5.223 123.924 118.700 0.002 0.000 2.739 35 N HA 0.254 4.994 4.740 0.000 0.000 0.266 35 N C -1.088 174.421 175.510 -0.001 0.000 1.168 35 N CA -0.254 52.797 53.050 0.000 0.000 1.055 35 N CB 0.138 38.624 38.487 -0.000 0.000 1.393 35 N HN 0.566 nan 8.380 nan 0.000 0.514 36 I N 3.122 123.692 120.570 -0.001 0.000 2.529 36 I HA 0.168 4.339 4.170 0.000 0.000 0.284 36 I C -1.645 174.470 176.117 -0.003 0.000 1.082 36 I CA -1.704 59.595 61.300 -0.002 0.000 1.406 36 I CB 0.574 38.573 38.000 -0.002 0.000 1.405 36 I HN 0.300 nan 8.210 nan 0.000 0.548 37 P HA 0.153 nan 4.420 nan 0.000 0.271 37 P C 0.403 177.699 177.300 -0.007 0.000 1.233 37 P CA 0.063 63.160 63.100 -0.006 0.000 0.789 37 P CB 0.524 32.220 31.700 -0.006 0.000 0.951 38 G N -0.127 108.668 108.800 -0.008 0.000 2.225 38 G HA2 -0.259 3.701 3.960 0.000 0.000 0.264 38 G HA3 -0.259 3.701 3.960 0.000 0.000 0.264 38 G C 0.045 174.940 174.900 -0.009 0.000 1.060 38 G CA -0.068 45.026 45.100 -0.010 0.000 0.833 38 G HN 0.710 nan 8.290 nan 0.000 0.498 39 E N -0.381 119.814 120.200 -0.008 0.000 2.360 39 E HA 0.435 4.785 4.350 0.000 0.000 0.269 39 E C 0.335 176.930 176.600 -0.008 0.000 1.022 39 E CA -0.502 55.893 56.400 -0.007 0.000 0.887 39 E CB 0.778 30.475 29.700 -0.005 0.000 0.990 39 E HN 0.189 nan 8.360 nan 0.000 0.426 40 V N 5.039 124.948 119.914 -0.009 0.000 2.513 40 V HA 0.236 4.356 4.120 0.000 0.000 0.299 40 V C 0.583 176.672 176.094 -0.007 0.000 1.035 40 V CA -0.484 61.810 62.300 -0.009 0.000 0.889 40 V CB 1.673 33.489 31.823 -0.011 0.000 0.988 40 V HN 0.801 nan 8.190 nan 0.000 0.440 41 K N 1.988 122.384 120.400 -0.006 0.000 2.436 41 K HA 0.275 4.595 4.320 0.000 0.000 0.198 41 K C 0.215 176.815 176.600 -0.001 0.000 1.174 41 K CA 0.073 56.358 56.287 -0.004 0.000 0.951 41 K CB 0.631 33.129 32.500 -0.003 0.000 1.040 41 K HN 0.692 nan 8.250 nan 0.000 0.536 42 N N 0.114 118.814 118.700 -0.001 0.000 2.287 42 N HA 0.228 4.968 4.740 0.000 0.000 0.289 42 N C 0.241 175.753 175.510 0.004 0.000 1.066 42 N CA -0.280 52.773 53.050 0.004 0.000 0.841 42 N CB 1.504 39.992 38.487 0.001 0.000 1.599 42 N HN -0.176 nan 8.380 nan 0.000 0.476 43 L N 1.709 122.942 121.223 0.017 0.000 2.265 43 L HA -0.104 4.236 4.340 0.000 0.000 0.215 43 L C 1.665 178.540 176.870 0.007 0.000 1.117 43 L CA 0.747 55.602 54.840 0.025 0.000 0.782 43 L CB -0.304 41.799 42.059 0.074 0.000 0.914 43 L HN 0.717 nan 8.230 nan 0.000 0.441 44 M N -0.515 119.082 119.600 -0.004 0.000 2.374 44 M HA -0.148 4.332 4.480 0.000 0.000 0.264 44 M C 1.943 178.228 176.300 -0.025 0.000 1.067 44 M CA 1.337 56.629 55.300 -0.012 0.000 1.103 44 M CB -0.828 31.777 32.600 0.007 0.000 1.402 44 M HN 0.287 nan 8.290 nan 0.000 0.444 45 E N 0.128 120.317 120.200 -0.018 0.000 2.150 45 E HA -0.131 4.219 4.350 0.000 0.000 0.193 45 E C 1.998 178.578 176.600 -0.033 0.000 0.985 45 E CA 0.966 57.353 56.400 -0.023 0.000 0.814 45 E CB -0.059 29.632 29.700 -0.016 0.000 0.752 45 E HN 0.485 nan 8.360 nan 0.000 0.466 46 I N 0.918 121.471 120.570 -0.028 0.000 2.233 46 I HA -0.168 4.002 4.170 0.000 0.000 0.243 46 I C 2.466 178.550 176.117 -0.055 0.000 1.093 46 I CA 0.759 62.040 61.300 -0.032 0.000 1.380 46 I CB -0.227 37.766 38.000 -0.012 0.000 1.067 46 I HN 0.040 nan 8.210 nan 0.000 0.413 47 A N 0.168 122.948 122.820 -0.067 0.000 2.125 47 A HA -0.172 4.148 4.320 0.000 0.000 0.219 47 A C 2.039 179.518 177.584 -0.174 0.000 1.156 47 A CA 1.342 53.301 52.037 -0.131 0.000 0.671 47 A CB -0.541 18.359 19.000 -0.166 0.000 0.794 47 A HN 0.455 nan 8.150 nan 0.000 0.459 48 E N -0.471 119.655 120.200 -0.123 0.000 2.502 48 E HA 0.094 4.444 4.350 0.000 0.000 0.194 48 E C -0.546 176.001 176.600 -0.088 0.000 1.062 48 E CA -0.147 56.186 56.400 -0.111 0.000 0.867 48 E CB 0.200 29.857 29.700 -0.071 0.000 0.888 48 E HN 0.359 nan 8.360 nan 0.000 0.510 49 V N 2.399 122.262 119.914 -0.086 0.000 2.481 49 V HA 0.061 4.181 4.120 0.000 0.000 0.286 49 V C 0.098 176.134 176.094 -0.096 0.000 1.042 49 V CA -0.717 61.536 62.300 -0.078 0.000 0.928 49 V CB 1.547 33.327 31.823 -0.073 0.000 0.986 49 V HN 0.011 nan 8.190 nan 0.000 0.462 50 D N 2.777 123.122 120.400 -0.091 0.000 2.414 50 D HA 0.382 5.022 4.640 0.000 0.000 0.242 50 D C 0.122 176.277 176.300 -0.242 0.000 1.129 50 D CA 0.399 54.327 54.000 -0.119 0.000 0.885 50 D CB 1.196 41.968 40.800 -0.046 0.000 1.198 50 D HN 0.731 nan 8.370 nan 0.000 0.437 51 S N -0.584 114.958 115.700 -0.264 0.000 2.569 51 S HA 0.512 4.982 4.470 0.000 0.000 0.280 51 S C -0.570 173.801 174.600 -0.383 0.000 1.111 51 S CA -1.049 56.956 58.200 -0.326 0.000 0.887 51 S CB 1.284 64.381 63.200 -0.172 0.000 1.095 51 S HN 0.119 nan 8.310 nan 0.000 0.476 52 V N 2.121 121.746 119.914 -0.483 0.000 2.479 52 V HA 0.218 4.339 4.120 0.000 0.000 0.281 52 V C 0.060 176.138 176.094 -0.028 0.000 1.031 52 V CA -0.542 61.538 62.300 -0.365 0.000 1.038 52 V CB 0.559 31.985 31.823 -0.662 0.000 0.981 52 V HN 0.728 nan 8.190 nan 0.000 0.478 53 V N 8.134 128.092 119.914 0.073 0.000 2.461 53 V HA 0.240 4.360 4.120 0.000 0.000 0.275 53 V C -1.636 174.532 176.094 0.123 0.000 1.047 53 V CA -1.435 60.890 62.300 0.043 0.000 0.955 53 V CB 1.418 33.166 31.823 -0.124 0.000 0.988 53 V HN 0.797 nan 8.190 nan 0.000 0.471 54 P HA 0.142 nan 4.420 nan 0.000 0.237 54 P C 0.873 178.034 177.300 -0.232 0.000 1.788 54 P CA 0.038 63.016 63.100 -0.203 0.000 1.061 54 P CB 0.820 32.300 31.700 -0.368 0.000 1.967 55 V N 1.703 121.491 119.914 -0.209 0.000 2.407 55 V HA -0.168 3.952 4.120 0.000 0.000 0.248 55 V C 1.801 177.772 176.094 -0.205 0.000 1.055 55 V CA 1.594 63.726 62.300 -0.280 0.000 1.049 55 V CB -1.003 30.585 31.823 -0.392 0.000 0.662 55 V HN 0.523 nan 8.190 nan 0.000 0.455 56 N N 1.549 120.152 118.700 -0.163 0.000 3.052 56 N HA 0.029 4.769 4.740 0.000 0.000 0.302 56 N C 0.412 175.840 175.510 -0.136 0.000 1.332 56 N CA -0.133 52.848 53.050 -0.116 0.000 1.129 56 N CB -0.399 38.041 38.487 -0.078 0.000 1.436 56 N HN 0.768 nan 8.380 nan 0.000 0.536 57 N N -0.179 118.432 118.700 -0.148 0.000 3.259 57 N HA 0.042 4.783 4.740 0.000 0.000 0.308 57 N C 0.099 175.554 175.510 -0.092 0.000 1.334 57 N CA -0.684 52.279 53.050 -0.145 0.000 1.202 57 N CB 0.607 39.002 38.487 -0.155 0.000 1.485 57 N HN -0.055 nan 8.380 nan 0.000 0.549 58 V N -2.547 117.321 119.914 -0.076 0.000 2.785 58 V HA 0.137 4.257 4.120 0.000 0.000 0.300 58 V C 1.594 177.662 176.094 -0.043 0.000 1.062 58 V CA -0.708 61.565 62.300 -0.046 0.000 1.029 58 V CB 1.528 33.333 31.823 -0.031 0.000 1.024 58 V HN 0.434 nan 8.190 nan 0.000 0.477 59 Q N 1.801 121.584 119.800 -0.028 0.000 2.082 59 Q HA -0.291 4.049 4.340 0.000 0.000 0.211 59 Q C 1.502 177.486 176.000 -0.025 0.000 1.002 59 Q CA 2.970 58.759 55.803 -0.023 0.000 0.868 59 Q CB -0.171 28.560 28.738 -0.012 0.000 0.931 59 Q HN 1.122 nan 8.270 nan 0.000 0.414 60 D N -1.151 119.236 120.400 -0.022 0.000 2.338 60 D HA -0.026 4.614 4.640 0.000 0.000 0.239 60 D C -0.372 175.912 176.300 -0.028 0.000 1.095 60 D CA 0.212 54.200 54.000 -0.020 0.000 0.888 60 D CB -0.130 40.662 40.800 -0.013 0.000 0.899 60 D HN -0.062 nan 8.370 nan 0.000 0.525 61 T N 0.416 114.946 114.554 -0.039 0.000 2.778 61 T HA -0.030 4.321 4.350 0.000 0.000 0.282 61 T C 1.182 175.856 174.700 -0.043 0.000 0.983 61 T CA 0.417 62.488 62.100 -0.050 0.000 1.193 61 T CB 1.087 69.911 68.868 -0.074 0.000 0.938 61 T HN 0.193 nan 8.240 nan 0.000 0.523 62 T N 1.870 116.403 114.554 -0.036 0.000 2.866 62 T HA 0.019 4.369 4.350 0.000 0.000 0.250 62 T C 0.750 175.430 174.700 -0.033 0.000 1.033 62 T CA 0.366 62.448 62.100 -0.029 0.000 1.145 62 T CB 0.070 68.926 68.868 -0.021 0.000 0.866 62 T HN 0.612 nan 8.240 nan 0.000 0.434 63 D N 0.845 121.224 120.400 -0.035 0.000 2.349 63 D HA 0.204 4.844 4.640 0.000 0.000 0.232 63 D C 1.063 177.330 176.300 -0.055 0.000 1.071 63 D CA -0.370 53.609 54.000 -0.034 0.000 0.832 63 D CB 1.061 41.849 40.800 -0.020 0.000 1.086 63 D HN -0.167 nan 8.370 nan 0.000 0.504 64 Q N 3.063 122.826 119.800 -0.062 0.000 2.173 64 Q HA -0.157 4.183 4.340 0.000 0.000 0.208 64 Q C 1.474 177.395 176.000 -0.132 0.000 0.989 64 Q CA 1.244 56.986 55.803 -0.103 0.000 0.872 64 Q CB -0.101 28.590 28.738 -0.080 0.000 0.909 64 Q HN 0.669 nan 8.270 nan 0.000 0.420 65 M N 0.465 120.044 119.600 -0.035 0.000 2.460 65 M HA -0.095 4.385 4.480 0.000 0.000 0.263 65 M C 1.552 177.862 176.300 0.016 0.000 1.071 65 M CA 0.929 56.264 55.300 0.057 0.000 1.096 65 M CB -0.636 32.029 32.600 0.108 0.000 1.408 65 M HN 0.099 nan 8.290 nan 0.000 0.463 66 E N 0.162 120.333 120.200 -0.048 0.000 2.265 66 E HA -0.092 4.258 4.350 0.000 0.000 0.196 66 E C 1.929 178.465 176.600 -0.107 0.000 0.996 66 E CA 0.803 57.175 56.400 -0.047 0.000 0.832 66 E CB -0.276 29.396 29.700 -0.047 0.000 0.756 66 E HN 0.572 nan 8.360 nan 0.000 0.491 67 M N -0.677 118.770 119.600 -0.254 0.000 2.358 67 M HA -0.115 4.365 4.480 0.000 0.000 0.264 67 M C 1.165 177.250 176.300 -0.357 0.000 1.064 67 M CA 1.056 56.132 55.300 -0.374 0.000 1.093 67 M CB -0.246 32.014 32.600 -0.568 0.000 1.401 67 M HN 0.014 nan 8.290 nan 0.000 0.440 68 F N 0.043 119.960 119.950 -0.054 0.000 2.776 68 F HA 0.151 4.678 4.527 0.000 0.000 0.300 68 F C 0.609 176.390 175.800 -0.032 0.000 1.116 68 F CA 0.148 58.120 58.000 -0.047 0.000 1.375 68 F CB -0.081 38.900 39.000 -0.032 0.000 1.109 68 F HN -0.072 nan 8.300 nan 0.000 0.585 69 R N 0.922 121.488 120.500 0.109 0.000 2.246 69 R HA 0.471 4.811 4.340 0.000 0.000 0.332 69 R C -0.699 175.621 176.300 0.033 0.000 0.974 69 R CA -0.340 55.801 56.100 0.069 0.000 0.837 69 R CB 1.122 31.453 30.300 0.052 0.000 1.145 69 R HN 0.073 nan 8.270 nan 0.000 0.467 70 I N 5.247 125.842 120.570 0.041 0.000 2.337 70 I HA 0.202 4.372 4.170 0.000 0.000 0.291 70 I C -2.016 174.137 176.117 0.059 0.000 1.046 70 I CA -2.237 59.090 61.300 0.046 0.000 1.324 70 I CB 1.069 39.111 38.000 0.069 0.000 1.409 70 I HN 0.229 nan 8.210 nan 0.000 0.494 71 P HA 0.222 nan 4.420 nan 0.000 0.276 71 P C -0.815 176.558 177.300 0.122 0.000 1.230 71 P CA -0.159 62.990 63.100 0.082 0.000 0.776 71 P CB 1.204 32.951 31.700 0.077 0.000 0.888 72 V N 2.809 122.818 119.914 0.158 0.000 2.808 72 V HA 0.593 4.713 4.120 0.000 0.000 0.308 72 V C -0.335 175.931 176.094 0.287 0.000 1.099 72 V CA -0.116 62.344 62.300 0.267 0.000 0.920 72 V CB 2.518 34.476 31.823 0.225 0.000 1.014 72 V HN 0.575 nan 8.190 nan 0.000 0.425 73 T N 4.637 119.401 114.554 0.351 0.000 2.865 73 T HA 0.634 4.984 4.350 0.000 0.000 0.294 73 T C -0.553 174.240 174.700 0.155 0.000 1.119 73 T CA -0.480 61.744 62.100 0.207 0.000 1.007 73 T CB 1.417 70.364 68.868 0.131 0.000 1.225 73 T HN 0.730 nan 8.240 nan 0.000 0.515 74 I N 1.000 121.622 120.570 0.087 0.000 2.945 74 I HA 0.433 4.603 4.170 0.000 0.000 0.292 74 I C 0.259 176.359 176.117 -0.028 0.000 1.093 74 I CA -0.643 60.677 61.300 0.034 0.000 1.336 74 I CB 0.267 38.285 38.000 0.030 0.000 1.435 74 I HN 0.709 nan 8.210 nan 0.000 0.593 75 N N 1.565 120.228 118.700 -0.062 0.000 2.716 75 N HA -0.196 4.544 4.740 0.000 0.000 0.250 75 N C -0.149 175.276 175.510 -0.141 0.000 1.033 75 N CA 1.030 54.027 53.050 -0.089 0.000 0.727 75 N CB -1.299 37.156 38.487 -0.052 0.000 0.950 75 N HN 0.891 nan 8.380 nan 0.000 0.541 76 A N 0.268 122.929 122.820 -0.264 0.000 2.388 76 A HA 0.507 4.827 4.320 0.000 0.000 0.257 76 A C -1.631 175.763 177.584 -0.316 0.000 1.095 76 A CA -0.907 50.896 52.037 -0.389 0.000 0.791 76 A CB 0.220 18.633 19.000 -0.978 0.000 1.029 76 A HN 0.019 nan 8.150 nan 0.000 0.489 77 P HA 0.139 nan 4.420 nan 0.000 0.266 77 P C -0.433 176.791 177.300 -0.125 0.000 1.195 77 P CA 0.047 63.075 63.100 -0.119 0.000 0.768 77 P CB 0.229 31.895 31.700 -0.058 0.000 0.838 78 L N 3.309 124.485 121.223 -0.079 0.000 2.543 78 L HA -0.115 4.225 4.340 0.000 0.000 0.285 78 L C 1.084 177.965 176.870 0.018 0.000 1.236 78 L CA 0.312 55.124 54.840 -0.046 0.000 0.871 78 L CB -0.531 41.506 42.059 -0.036 0.000 1.121 78 L HN 0.594 nan 8.230 nan 0.000 0.501 79 Q N -0.045 119.800 119.800 0.076 0.000 2.481 79 Q HA -0.228 4.112 4.340 0.000 0.000 0.258 79 Q C -0.069 176.127 176.000 0.327 0.000 0.961 79 Q CA 0.762 56.661 55.803 0.160 0.000 1.121 79 Q CB -1.081 27.685 28.738 0.047 0.000 1.503 79 Q HN 0.626 nan 8.270 nan 0.000 0.544 80 Q N 0.786 120.768 119.800 0.305 0.000 2.392 80 Q HA 0.097 4.438 4.340 0.000 0.000 0.262 80 Q C 0.006 176.279 176.000 0.455 0.000 1.003 80 Q CA 0.304 56.316 55.803 0.349 0.000 0.888 80 Q CB 0.724 29.564 28.738 0.171 0.000 1.260 80 Q HN 0.311 nan 8.270 nan 0.000 0.435 81 Q N 1.433 121.335 119.800 0.170 0.000 2.286 81 Q HA 0.133 4.473 4.340 0.000 0.000 0.257 81 Q C 0.128 175.995 176.000 -0.221 0.000 0.941 81 Q CA -0.313 55.234 55.803 -0.426 0.000 0.912 81 Q CB 1.095 29.355 28.738 -0.796 0.000 1.192 81 Q HN 0.561 nan 8.270 nan 0.000 0.410 82 V N 4.957 124.634 119.914 -0.395 0.000 2.685 82 V HA 0.148 4.268 4.120 0.000 0.000 0.244 82 V C 0.093 176.131 176.094 -0.092 0.000 1.054 82 V CA 1.049 63.220 62.300 -0.215 0.000 1.076 82 V CB -0.457 31.158 31.823 -0.346 0.000 0.725 82 V HN 0.769 nan 8.190 nan 0.000 0.467 83 F N -2.010 117.772 119.950 -0.280 0.000 2.900 83 F HA 0.770 5.297 4.527 0.000 0.000 0.321 83 F C -0.640 175.040 175.800 -0.199 0.000 1.160 83 F CA -0.753 57.139 58.000 -0.179 0.000 0.890 83 F CB 1.019 39.965 39.000 -0.090 0.000 1.334 83 F HN -0.036 nan 8.300 nan 0.000 0.459 84 G N 1.130 110.134 108.800 0.339 0.000 2.766 84 G HA2 0.737 4.697 3.960 0.000 0.000 0.297 84 G HA3 0.737 4.697 3.960 0.000 0.000 0.297 84 G C -2.453 172.651 174.900 0.340 0.000 1.431 84 G CA -0.739 44.510 45.100 0.249 0.000 1.042 84 G HN 1.310 nan 8.290 nan 0.000 0.542 85 L N -0.728 120.735 121.223 0.401 0.000 2.465 85 L HA 0.922 5.262 4.340 0.000 0.000 0.257 85 L C -0.359 176.773 176.870 0.437 0.000 0.988 85 L CA -1.614 53.433 54.840 0.346 0.000 0.827 85 L CB 1.884 44.089 42.059 0.244 0.000 1.397 85 L HN 0.714 nan 8.230 nan 0.000 0.410 86 R N 1.063 121.803 120.500 0.399 0.000 2.346 86 R HA 0.693 5.033 4.340 0.000 0.000 0.311 86 R C -0.689 175.801 176.300 0.318 0.000 0.983 86 R CA -0.710 55.602 56.100 0.353 0.000 0.880 86 R CB 1.095 31.581 30.300 0.310 0.000 1.100 86 R HN 0.607 nan 8.270 nan 0.000 0.453 87 L N 3.291 124.633 121.223 0.200 0.000 2.505 87 L HA 0.077 4.417 4.340 0.000 0.000 0.279 87 L C -0.601 176.308 176.870 0.065 0.000 1.211 87 L CA 1.081 55.984 54.840 0.104 0.000 1.059 87 L CB -0.440 41.699 42.059 0.133 0.000 1.340 87 L HN 0.699 nan 8.230 nan 0.000 0.447 88 Q N 5.387 125.201 119.800 0.024 0.000 3.429 88 Q HA 0.223 4.563 4.340 0.000 0.000 0.237 88 Q C -1.770 174.162 176.000 -0.113 0.000 0.932 88 Q CA -1.370 54.458 55.803 0.040 0.000 0.731 88 Q CB 1.272 30.087 28.738 0.127 0.000 1.383 88 Q HN 0.347 nan 8.270 nan 0.000 0.446 89 P HA -0.191 nan 4.420 nan 0.000 0.220 89 P C 0.849 177.999 177.300 -0.251 0.000 1.144 89 P CA 1.466 64.220 63.100 -0.576 0.000 0.800 89 P CB 0.366 31.567 31.700 -0.832 0.000 0.772 90 G N -1.590 107.076 108.800 -0.224 0.000 2.939 90 G HA2 0.092 4.052 3.960 0.000 0.000 0.216 90 G HA3 0.092 4.052 3.960 0.000 0.000 0.216 90 G C 1.186 176.101 174.900 0.025 0.000 1.125 90 G CA 0.066 45.115 45.100 -0.086 0.000 0.766 90 G HN 0.211 nan 8.290 nan 0.000 0.541 91 L N -0.177 121.080 121.223 0.057 0.000 2.526 91 L HA 0.462 4.803 4.340 0.000 0.000 0.210 91 L C 0.354 177.296 176.870 0.121 0.000 1.048 91 L CA 0.183 55.082 54.840 0.098 0.000 0.852 91 L CB 0.423 42.544 42.059 0.104 0.000 1.128 91 L HN 0.042 nan 8.230 nan 0.000 0.482 92 D N -1.105 119.389 120.400 0.157 0.000 2.424 92 D HA 0.018 4.658 4.640 0.000 0.000 0.244 92 D C 1.262 177.634 176.300 0.120 0.000 1.134 92 D CA 0.512 54.613 54.000 0.169 0.000 0.881 92 D CB 1.336 42.291 40.800 0.258 0.000 1.191 92 D HN 0.112 nan 8.370 nan 0.000 0.445 93 S N 1.623 117.357 115.700 0.056 0.000 2.420 93 S HA -0.158 4.312 4.470 0.000 0.000 0.237 93 S C 1.946 176.514 174.600 -0.053 0.000 1.023 93 S CA 0.422 58.622 58.200 0.001 0.000 0.991 93 S CB -0.014 63.184 63.200 -0.004 0.000 0.792 93 S HN 0.451 nan 8.310 nan 0.000 0.488 94 V N 0.251 120.098 119.914 -0.112 0.000 2.427 94 V HA -0.123 3.997 4.120 0.000 0.000 0.248 94 V C 1.581 177.426 176.094 -0.414 0.000 1.051 94 V CA 1.701 63.801 62.300 -0.334 0.000 1.048 94 V CB -0.592 30.916 31.823 -0.524 0.000 0.666 94 V HN 0.498 nan 8.190 nan 0.000 0.456 95 F N 0.218 120.153 119.950 -0.026 0.000 2.602 95 F HA 0.124 4.651 4.527 0.000 0.000 0.284 95 F C 2.208 177.974 175.800 -0.056 0.000 1.111 95 F CA 0.452 58.427 58.000 -0.041 0.000 1.405 95 F CB -0.489 38.476 39.000 -0.059 0.000 1.121 95 F HN 0.077 nan 8.300 nan 0.000 0.603 96 K N -0.162 120.300 120.400 0.105 0.000 2.228 96 K HA -0.226 4.094 4.320 0.000 0.000 0.205 96 K C 0.944 177.427 176.600 -0.194 0.000 1.045 96 K CA 2.163 58.435 56.287 -0.026 0.000 0.931 96 K CB -0.624 31.833 32.500 -0.071 0.000 0.727 96 K HN 0.318 nan 8.250 nan 0.000 0.458 97 H N 0.779 119.844 119.070 -0.008 0.000 2.594 97 H HA 0.132 4.688 4.556 0.000 0.000 0.279 97 H C 0.217 175.549 175.328 0.006 0.000 1.042 97 H CA 0.647 56.659 56.048 -0.061 0.000 1.177 97 H CB 0.235 29.893 29.762 -0.172 0.000 1.524 97 H HN 0.441 nan 8.280 nan 0.000 0.537 98 T N -1.978 112.646 114.554 0.117 0.000 2.788 98 T HA 0.070 4.420 4.350 0.000 0.000 0.280 98 T C 1.701 176.438 174.700 0.063 0.000 0.984 98 T CA -0.667 61.480 62.100 0.079 0.000 0.972 98 T CB 1.213 70.128 68.868 0.078 0.000 1.039 98 T HN -0.151 nan 8.240 nan 0.000 0.530 99 L N 0.356 121.589 121.223 0.017 0.000 1.989 99 L HA 0.013 4.353 4.340 0.000 0.000 0.211 99 L C 2.530 179.407 176.870 0.011 0.000 1.071 99 L CA 1.464 56.310 54.840 0.010 0.000 0.749 99 L CB -1.760 40.277 42.059 -0.036 0.000 0.890 99 L HN 0.785 nan 8.230 nan 0.000 0.431 100 L N -0.418 120.785 121.223 -0.034 0.000 2.012 100 L HA -0.100 4.240 4.340 0.000 0.000 0.210 100 L C 2.302 179.150 176.870 -0.036 0.000 1.073 100 L CA 2.231 57.018 54.840 -0.089 0.000 0.748 100 L CB -1.326 40.630 42.059 -0.171 0.000 0.891 100 L HN 0.274 nan 8.230 nan 0.000 0.431 101 G N -1.386 107.423 108.800 0.015 0.000 2.408 101 G HA2 -0.193 3.767 3.960 0.000 0.000 0.217 101 G HA3 -0.193 3.767 3.960 0.000 0.000 0.217 101 G C 1.428 176.393 174.900 0.108 0.000 1.150 101 G CA 0.541 45.668 45.100 0.045 0.000 0.776 101 G HN 0.430 nan 8.290 nan 0.000 0.542 102 E N 0.300 120.589 120.200 0.149 0.000 2.077 102 E HA -0.086 4.264 4.350 0.000 0.000 0.193 102 E C 2.550 179.285 176.600 0.226 0.000 0.989 102 E CA 0.568 57.098 56.400 0.216 0.000 0.800 102 E CB -0.212 29.627 29.700 0.231 0.000 0.746 102 E HN 0.372 nan 8.360 nan 0.000 0.452 103 I N 0.860 121.553 120.570 0.204 0.000 2.179 103 I HA -0.240 3.930 4.170 0.000 0.000 0.242 103 I C 2.301 178.615 176.117 0.328 0.000 1.088 103 I CA 0.717 62.183 61.300 0.277 0.000 1.357 103 I CB -0.453 37.643 38.000 0.159 0.000 1.051 103 I HN 0.047 nan 8.210 nan 0.000 0.409 104 L N 0.375 121.712 121.223 0.191 0.000 2.129 104 L HA -0.225 4.115 4.340 0.000 0.000 0.212 104 L C 1.943 178.907 176.870 0.157 0.000 1.087 104 L CA 1.660 56.611 54.840 0.184 0.000 0.757 104 L CB -1.045 41.027 42.059 0.022 0.000 0.896 104 L HN 0.337 nan 8.230 nan 0.000 0.434 105 N N -1.595 117.117 118.700 0.020 0.000 2.575 105 N HA -0.130 4.610 4.740 0.000 0.000 0.192 105 N C 0.457 175.756 175.510 -0.353 0.000 1.200 105 N CA 0.517 53.432 53.050 -0.226 0.000 0.897 105 N CB 0.115 38.304 38.487 -0.496 0.000 0.990 105 N HN 0.401 nan 8.380 nan 0.000 0.449 106 Y N -1.124 119.148 120.300 -0.047 0.000 2.507 106 Y HA 0.237 4.787 4.550 0.000 0.000 0.254 106 Y C -0.383 175.182 175.900 -0.558 0.000 1.171 106 Y CA -0.198 57.751 58.100 -0.251 0.000 1.238 106 Y CB 0.255 38.570 38.460 -0.241 0.000 1.148 106 Y HN -0.081 nan 8.280 nan 0.000 0.525 107 Y N -2.262 118.073 120.300 0.058 0.000 2.638 107 Y HA 0.613 5.163 4.550 0.000 0.000 0.339 107 Y C 0.657 176.551 175.900 -0.010 0.000 1.084 107 Y CA -0.934 57.181 58.100 0.024 0.000 1.068 107 Y CB 1.431 39.934 38.460 0.071 0.000 1.294 107 Y HN -0.227 nan 8.280 nan 0.000 0.480 108 A N -0.716 122.157 122.820 0.088 0.000 2.259 108 A HA 0.301 4.621 4.320 0.000 0.000 0.213 108 A C -0.311 177.390 177.584 0.196 0.000 1.209 108 A CA 0.328 52.383 52.037 0.031 0.000 0.910 108 A CB -0.157 18.758 19.000 -0.141 0.000 0.946 108 A HN 0.848 nan 8.150 nan 0.000 0.497 109 H N -1.351 117.840 119.070 0.202 0.000 2.747 109 H HA 0.548 5.104 4.556 0.000 0.000 0.371 109 H C -1.059 174.442 175.328 0.289 0.000 1.161 109 H CA -0.977 55.177 56.048 0.177 0.000 1.167 109 H CB 1.633 31.359 29.762 -0.060 0.000 1.732 109 H HN 0.577 nan 8.280 nan 0.000 0.544 110 W N 1.054 122.480 121.300 0.211 0.000 3.118 110 W HA 0.668 5.328 4.660 0.000 0.000 0.328 110 W C -1.808 174.553 176.519 -0.263 0.000 1.239 110 W CA -1.055 56.267 57.345 -0.039 0.000 1.176 110 W CB 1.684 31.125 29.460 -0.031 0.000 1.433 110 W HN 0.583 nan 8.180 nan 0.000 0.562 111 S N 0.878 116.123 115.700 -0.758 0.000 2.537 111 S HA 0.773 5.243 4.470 0.000 0.000 0.271 111 S C -0.502 173.173 174.600 -1.540 0.000 1.148 111 S CA 0.533 57.715 58.200 -1.697 0.000 0.868 111 S CB 1.086 63.291 63.200 -1.660 0.000 1.115 111 S HN 2.054 nan 8.310 nan 0.000 0.461 112 G N 1.900 109.835 108.800 -1.441 0.000 2.355 112 G HA2 0.239 4.199 3.960 0.000 0.000 0.619 112 G HA3 0.239 4.199 3.960 0.000 0.000 0.619 112 G C -0.897 174.153 174.900 0.251 0.000 1.337 112 G CA -0.325 44.498 45.100 -0.462 0.000 0.993 112 G HN 1.019 nan 8.290 nan 0.000 0.599 113 S N -0.377 115.513 115.700 0.316 0.000 2.672 113 S HA 0.836 5.306 4.470 0.000 0.000 0.276 113 S C 0.379 175.161 174.600 0.304 0.000 1.207 113 S CA -0.281 58.099 58.200 0.301 0.000 1.002 113 S CB 1.216 64.517 63.200 0.167 0.000 0.998 113 S HN 0.607 nan 8.310 nan 0.000 0.542 114 M N 1.407 121.103 119.600 0.158 0.000 2.572 114 M HA 0.434 4.914 4.480 0.000 0.000 0.299 114 M C -1.068 175.235 176.300 0.005 0.000 1.205 114 M CA -0.552 54.773 55.300 0.041 0.000 0.876 114 M CB 2.313 34.913 32.600 -0.001 0.000 1.728 114 M HN 0.387 nan 8.290 nan 0.000 0.458 115 K N 2.511 122.893 120.400 -0.029 0.000 2.307 115 K HA 0.637 4.957 4.320 0.000 0.000 0.263 115 K C -1.448 175.124 176.600 -0.047 0.000 0.973 115 K CA -0.341 55.930 56.287 -0.026 0.000 0.846 115 K CB 1.523 34.002 32.500 -0.036 0.000 1.100 115 K HN 0.565 nan 8.250 nan 0.000 0.438 116 L N 3.344 124.537 121.223 -0.049 0.000 2.295 116 L HA 0.315 4.655 4.340 0.000 0.000 0.281 116 L C -0.442 176.194 176.870 -0.390 0.000 1.018 116 L CA -0.586 54.140 54.840 -0.189 0.000 0.841 116 L CB 1.641 43.678 42.059 -0.036 0.000 1.218 116 L HN 0.592 nan 8.230 nan 0.000 0.424 117 T N 2.917 117.190 114.554 -0.470 0.000 2.799 117 T HA 0.545 4.896 4.350 0.000 0.000 0.286 117 T C -0.480 173.717 174.700 -0.839 0.000 0.973 117 T CA -0.148 61.657 62.100 -0.491 0.000 1.035 117 T CB 0.600 69.276 68.868 -0.320 0.000 0.932 117 T HN 0.069 nan 8.240 nan 0.000 0.469 118 F N 1.929 121.611 119.950 -0.447 0.000 2.458 118 F HA 0.601 5.128 4.527 0.000 0.000 0.336 118 F C 0.163 175.691 175.800 -0.452 0.000 1.114 118 F CA -1.088 56.637 58.000 -0.458 0.000 0.987 118 F CB 1.575 40.249 39.000 -0.544 0.000 1.130 118 F HN 0.254 nan 8.300 nan 0.000 0.458 119 V N 5.441 125.317 119.914 -0.064 0.000 2.487 119 V HA 0.495 4.615 4.120 0.000 0.000 0.298 119 V C -1.330 174.973 176.094 0.349 0.000 1.028 119 V CA -0.851 61.497 62.300 0.079 0.000 0.860 119 V CB 1.219 32.919 31.823 -0.204 0.000 0.991 119 V HN 0.592 nan 8.190 nan 0.000 0.427 120 F N 6.839 127.020 119.950 0.385 0.000 2.438 120 F HA 0.441 4.968 4.527 0.000 0.000 0.356 120 F C 0.692 176.563 175.800 0.118 0.000 1.099 120 F CA -0.266 57.865 58.000 0.220 0.000 1.185 120 F CB 0.795 39.865 39.000 0.116 0.000 1.115 120 F HN 0.578 nan 8.300 nan 0.000 0.526 121 C N 5.872 124.824 119.300 -0.580 0.000 2.548 121 C HA 0.460 4.920 4.460 0.000 0.000 0.297 121 C C 1.200 175.833 174.990 -0.596 0.000 1.422 121 C CA -0.340 58.419 59.018 -0.431 0.000 1.785 121 C CB -1.453 26.169 27.740 -0.198 0.000 2.593 121 C HN 1.010 nan 8.230 nan 0.000 0.545 122 G N 1.014 109.087 108.800 -1.211 0.000 2.531 122 G HA2 0.485 4.445 3.960 0.000 0.000 0.281 122 G HA3 0.485 4.445 3.960 0.000 0.000 0.281 122 G C 0.187 175.004 174.900 -0.139 0.000 1.382 122 G CA 0.047 44.782 45.100 -0.609 0.000 1.045 122 G HN 0.519 nan 8.290 nan 0.000 0.533 123 S N -1.319 114.408 115.700 0.046 0.000 2.600 123 S HA 0.420 4.890 4.470 0.000 0.000 0.265 123 S C 1.607 176.307 174.600 0.166 0.000 1.325 123 S CA 0.315 58.566 58.200 0.085 0.000 1.002 123 S CB 1.357 64.600 63.200 0.072 0.000 0.921 123 S HN 1.295 nan 8.310 nan 0.000 0.554 124 A N 1.352 124.242 122.820 0.117 0.000 2.070 124 A HA -0.006 4.314 4.320 0.000 0.000 0.220 124 A C 1.971 179.614 177.584 0.099 0.000 1.159 124 A CA 1.009 53.115 52.037 0.115 0.000 0.656 124 A CB -0.704 18.342 19.000 0.077 0.000 0.800 124 A HN 0.776 nan 8.150 nan 0.000 0.453 125 M N -0.507 119.147 119.600 0.090 0.000 2.558 125 M HA 0.199 4.679 4.480 0.000 0.000 0.255 125 M C 1.122 177.462 176.300 0.067 0.000 1.113 125 M CA 0.228 55.567 55.300 0.065 0.000 1.097 125 M CB -1.340 31.291 32.600 0.051 0.000 1.426 125 M HN 0.387 nan 8.290 nan 0.000 0.488 126 A N 0.584 123.475 122.820 0.117 0.000 2.322 126 A HA 0.559 4.879 4.320 0.000 0.000 0.269 126 A C 0.156 177.722 177.584 -0.031 0.000 1.094 126 A CA -0.040 52.055 52.037 0.098 0.000 0.807 126 A CB 0.384 19.544 19.000 0.266 0.000 1.047 126 A HN 0.320 nan 8.150 nan 0.000 0.487 127 T N -0.471 114.018 114.554 -0.107 0.000 2.901 127 T HA 0.839 5.189 4.350 0.000 0.000 0.293 127 T C -0.073 174.456 174.700 -0.284 0.000 1.084 127 T CA 0.073 62.053 62.100 -0.201 0.000 1.008 127 T CB 2.147 70.940 68.868 -0.125 0.000 1.170 127 T HN 1.833 nan 8.240 nan 0.000 0.509 128 G N 0.920 109.501 108.800 -0.365 0.000 2.361 128 G HA2 0.511 4.471 3.960 0.000 0.000 0.299 128 G HA3 0.511 4.471 3.960 0.000 0.000 0.299 128 G C -2.321 172.244 174.900 -0.558 0.000 1.544 128 G CA -0.911 43.903 45.100 -0.477 0.000 0.860 128 G HN 0.596 nan 8.290 nan 0.000 0.610 129 K N 0.185 120.189 120.400 -0.659 0.000 2.443 129 K HA 0.678 4.998 4.320 0.000 0.000 0.252 129 K C -1.549 174.647 176.600 -0.673 0.000 0.933 129 K CA -0.574 55.434 56.287 -0.465 0.000 0.792 129 K CB 2.234 34.595 32.500 -0.232 0.000 1.185 129 K HN 0.310 nan 8.250 nan 0.000 0.425 130 F N 1.797 121.682 119.950 -0.109 0.000 2.563 130 F HA 0.466 4.993 4.527 0.000 0.000 0.316 130 F C -0.402 175.450 175.800 0.087 0.000 1.076 130 F CA -1.024 56.949 58.000 -0.045 0.000 0.921 130 F CB 1.501 40.445 39.000 -0.094 0.000 1.209 130 F HN 0.232 nan 8.300 nan 0.000 0.462 131 L N 4.463 125.852 121.223 0.278 0.000 2.280 131 L HA 0.641 4.981 4.340 0.000 0.000 0.287 131 L C -1.224 175.790 176.870 0.241 0.000 1.023 131 L CA -0.313 54.679 54.840 0.253 0.000 0.819 131 L CB 0.535 42.703 42.059 0.182 0.000 1.212 131 L HN 0.519 nan 8.230 nan 0.000 0.420 132 I N 5.469 126.157 120.570 0.197 0.000 2.362 132 I HA 0.658 4.828 4.170 0.000 0.000 0.289 132 I C -0.061 176.190 176.117 0.224 0.000 0.994 132 I CA -0.335 61.020 61.300 0.091 0.000 1.158 132 I CB 1.680 39.643 38.000 -0.063 0.000 1.315 132 I HN 0.665 nan 8.210 nan 0.000 0.451 133 A N 5.565 128.535 122.820 0.250 0.000 2.423 133 A HA 0.765 5.085 4.320 0.000 0.000 0.304 133 A C -1.856 175.943 177.584 0.359 0.000 1.104 133 A CA -0.487 51.735 52.037 0.308 0.000 0.757 133 A CB 1.714 20.857 19.000 0.237 0.000 1.313 133 A HN 0.612 nan 8.150 nan 0.000 0.423 134 Y N 0.930 121.358 120.300 0.213 0.000 2.350 134 Y HA 0.637 5.188 4.550 0.000 0.000 0.338 134 Y C -0.683 175.318 175.900 0.169 0.000 0.961 134 Y CA -1.130 57.088 58.100 0.197 0.000 1.100 134 Y CB 2.015 40.576 38.460 0.168 0.000 1.179 134 Y HN 0.445 nan 8.280 nan 0.000 0.454 135 S N 9.116 124.540 115.700 -0.460 0.000 2.498 135 S HA 0.442 4.912 4.470 0.000 0.000 0.324 135 S C -2.731 171.483 174.600 -0.644 0.000 1.071 135 S CA -1.312 56.642 58.200 -0.409 0.000 1.113 135 S CB 1.182 64.382 63.200 -0.001 0.000 0.976 135 S HN 0.527 nan 8.310 nan 0.000 0.462 136 P HA 0.131 nan 4.420 nan 0.000 0.268 136 P C -2.290 174.891 177.300 -0.198 0.000 1.208 136 P CA -0.920 61.935 63.100 -0.408 0.000 0.777 136 P CB -0.315 31.240 31.700 -0.241 0.000 0.875 137 P HA 0.168 nan 4.420 nan 0.000 0.267 137 P C -0.061 177.222 177.300 -0.029 0.000 1.201 137 P CA 0.515 63.562 63.100 -0.089 0.000 0.775 137 P CB 0.479 32.108 31.700 -0.119 0.000 0.854 138 G N -0.944 107.881 108.800 0.042 0.000 2.506 138 G HA2 0.418 4.378 3.960 0.000 0.000 0.292 138 G HA3 0.418 4.378 3.960 0.000 0.000 0.292 138 G C 0.427 175.375 174.900 0.079 0.000 1.425 138 G CA -0.063 45.060 45.100 0.039 0.000 0.788 138 G HN 0.365 nan 8.290 nan 0.000 0.490 139 A N -0.483 122.369 122.820 0.054 0.000 1.972 139 A HA 0.135 4.455 4.320 0.000 0.000 0.219 139 A C 0.959 178.587 177.584 0.074 0.000 1.169 139 A CA 1.224 53.297 52.037 0.061 0.000 0.635 139 A CB -0.283 18.739 19.000 0.037 0.000 0.810 139 A HN 0.470 nan 8.150 nan 0.000 0.446 140 N N -0.141 118.595 118.700 0.061 0.000 2.295 140 N HA 0.396 5.136 4.740 0.000 0.000 0.293 140 N C -3.107 172.389 175.510 -0.024 0.000 1.040 140 N CA -0.983 52.079 53.050 0.020 0.000 0.840 140 N CB 2.023 40.508 38.487 -0.004 0.000 1.468 140 N HN 0.109 nan 8.380 nan 0.000 0.478 141 P HA 0.285 nan 4.420 nan 0.000 0.274 141 P C -2.681 174.512 177.300 -0.179 0.000 1.237 141 P CA -0.931 61.896 63.100 -0.454 0.000 0.793 141 P CB -0.094 31.009 31.700 -0.995 0.000 0.977 142 P HA 0.180 nan 4.420 nan 0.000 0.271 142 P C -0.020 177.325 177.300 0.076 0.000 1.220 142 P CA 0.005 63.105 63.100 -0.000 0.000 0.768 142 P CB 0.969 32.703 31.700 0.055 0.000 0.848 143 K N 0.357 120.782 120.400 0.041 0.000 2.355 143 K HA 0.155 4.475 4.320 0.000 0.000 0.198 143 K C 0.782 177.469 176.600 0.145 0.000 1.039 143 K CA 0.323 56.681 56.287 0.118 0.000 1.075 143 K CB 0.643 33.170 32.500 0.044 0.000 0.870 143 K HN 0.426 nan 8.250 nan 0.000 0.540 144 T N -1.123 113.350 114.554 -0.135 0.000 2.896 144 T HA 0.221 4.571 4.350 0.000 0.000 0.297 144 T C 0.237 174.268 174.700 -1.115 0.000 1.108 144 T CA -0.790 61.051 62.100 -0.433 0.000 1.004 144 T CB 1.703 70.436 68.868 -0.226 0.000 1.159 144 T HN 0.019 nan 8.240 nan 0.000 0.499 145 R N 1.277 120.935 120.500 -1.404 0.000 2.127 145 R HA -0.074 4.266 4.340 0.000 0.000 0.238 145 R C 1.835 177.678 176.300 -0.762 0.000 1.134 145 R CA 1.746 56.966 56.100 -1.467 0.000 0.975 145 R CB -0.116 29.727 30.300 -0.762 0.000 0.865 145 R HN 0.432 nan 8.270 nan 0.000 0.447 146 K N 0.591 120.698 120.400 -0.489 0.000 2.057 146 K HA -0.138 4.182 4.320 0.000 0.000 0.207 146 K C 1.495 177.920 176.600 -0.292 0.000 1.049 146 K CA 1.993 58.094 56.287 -0.310 0.000 0.931 146 K CB -0.097 32.274 32.500 -0.214 0.000 0.714 146 K HN 0.185 nan 8.250 nan 0.000 0.440 147 D N -0.351 119.863 120.400 -0.310 0.000 2.097 147 D HA -0.097 4.543 4.640 0.000 0.000 0.197 147 D C 1.744 177.913 176.300 -0.218 0.000 0.984 147 D CA 1.481 55.351 54.000 -0.216 0.000 0.826 147 D CB -0.327 40.371 40.800 -0.171 0.000 0.973 147 D HN 0.272 nan 8.370 nan 0.000 0.460 148 A N 1.292 123.915 122.820 -0.328 0.000 1.902 148 A HA -0.192 4.128 4.320 0.000 0.000 0.217 148 A C 2.116 179.552 177.584 -0.247 0.000 1.181 148 A CA 2.356 54.257 52.037 -0.226 0.000 0.623 148 A CB -0.716 18.132 19.000 -0.254 0.000 0.818 148 A HN 0.347 nan 8.150 nan 0.000 0.443 149 M N -0.651 118.717 119.600 -0.386 0.000 2.629 149 M HA 0.110 4.590 4.480 0.000 0.000 0.257 149 M C 1.152 177.280 176.300 -0.286 0.000 1.071 149 M CA 1.451 56.441 55.300 -0.516 0.000 1.077 149 M CB -0.898 31.408 32.600 -0.490 0.000 1.423 149 M HN 0.202 nan 8.290 nan 0.000 0.508 150 L N -0.013 121.121 121.223 -0.148 0.000 2.492 150 L HA 0.273 4.613 4.340 0.000 0.000 0.223 150 L C 1.621 178.498 176.870 0.012 0.000 1.132 150 L CA 0.043 54.853 54.840 -0.050 0.000 0.850 150 L CB -0.865 41.158 42.059 -0.060 0.000 0.966 150 L HN 0.551 nan 8.230 nan 0.000 0.454 151 G N -0.824 107.989 108.800 0.022 0.000 2.583 151 G HA2 0.267 4.227 3.960 0.000 0.000 0.280 151 G HA3 0.267 4.227 3.960 0.000 0.000 0.280 151 G C -0.496 174.526 174.900 0.203 0.000 1.376 151 G CA -0.327 44.808 45.100 0.059 0.000 1.043 151 G HN -0.104 nan 8.290 nan 0.000 0.538 152 T N 1.369 116.031 114.554 0.181 0.000 2.817 152 T HA 0.392 4.742 4.350 0.000 0.000 0.295 152 T C -0.057 174.833 174.700 0.317 0.000 0.958 152 T CA 0.370 62.609 62.100 0.233 0.000 1.157 152 T CB -0.244 68.793 68.868 0.282 0.000 0.898 152 T HN 0.697 nan 8.240 nan 0.000 0.536 153 H N 1.436 120.578 119.070 0.121 0.000 2.990 153 H HA 0.698 5.254 4.556 0.000 0.000 0.336 153 H C -1.562 173.831 175.328 0.107 0.000 1.306 153 H CA -1.260 54.863 56.048 0.125 0.000 1.118 153 H CB 1.278 31.104 29.762 0.106 0.000 1.856 153 H HN 0.560 nan 8.280 nan 0.000 0.538 154 I N 1.301 121.969 120.570 0.165 0.000 2.769 154 I HA 0.429 4.599 4.170 0.000 0.000 0.298 154 I C -1.162 175.082 176.117 0.213 0.000 1.128 154 I CA -1.211 60.146 61.300 0.094 0.000 1.031 154 I CB 2.105 40.157 38.000 0.087 0.000 1.235 154 I HN 0.534 nan 8.210 nan 0.000 0.423 155 I N 6.525 127.209 120.570 0.191 0.000 2.328 155 I HA 0.170 4.340 4.170 0.000 0.000 0.287 155 I C -1.221 175.058 176.117 0.270 0.000 1.012 155 I CA -0.401 61.036 61.300 0.228 0.000 1.195 155 I CB 0.973 39.076 38.000 0.172 0.000 1.350 155 I HN 0.532 nan 8.210 nan 0.000 0.464 156 W N 8.001 129.355 121.300 0.089 0.000 2.335 156 W HA 0.314 4.974 4.660 0.000 0.000 0.306 156 W C -0.563 175.999 176.519 0.072 0.000 1.216 156 W CA -0.721 56.678 57.345 0.091 0.000 1.237 156 W CB 0.705 30.235 29.460 0.118 0.000 1.243 156 W HN 0.383 nan 8.180 nan 0.000 0.493 157 D N 5.125 125.689 120.400 0.274 0.000 2.278 157 D HA 0.317 4.957 4.640 0.000 0.000 0.245 157 D C -0.864 175.379 176.300 -0.094 0.000 1.052 157 D CA -0.478 53.512 54.000 -0.016 0.000 0.834 157 D CB 1.041 41.861 40.800 0.034 0.000 1.194 157 D HN 0.179 nan 8.370 nan 0.000 0.481 158 I N 3.106 123.485 120.570 -0.318 0.000 2.441 158 I HA 0.556 4.726 4.170 0.000 0.000 0.287 158 I C 1.239 177.298 176.117 -0.097 0.000 1.049 158 I CA 0.639 61.774 61.300 -0.276 0.000 1.381 158 I CB 1.371 39.022 38.000 -0.582 0.000 1.409 158 I HN 0.536 nan 8.210 nan 0.000 0.523 159 G N 4.026 112.836 108.800 0.016 0.000 2.726 159 G HA2 0.282 4.242 3.960 0.000 0.000 0.198 159 G HA3 0.282 4.242 3.960 0.000 0.000 0.198 159 G C 0.063 175.011 174.900 0.081 0.000 1.195 159 G CA -0.531 44.592 45.100 0.038 0.000 0.951 159 G HN 0.315 nan 8.290 nan 0.000 0.532 160 L N 0.759 122.028 121.223 0.076 0.000 2.046 160 L HA 0.084 4.424 4.340 0.000 0.000 0.208 160 L C 1.409 178.341 176.870 0.104 0.000 1.077 160 L CA 1.238 56.127 54.840 0.081 0.000 0.747 160 L CB -0.515 41.581 42.059 0.062 0.000 0.896 160 L HN 0.296 nan 8.230 nan 0.000 0.432 161 Q N -0.089 119.780 119.800 0.115 0.000 2.348 161 Q HA 0.100 4.440 4.340 0.000 0.000 0.251 161 Q C 1.460 177.588 176.000 0.214 0.000 1.113 161 Q CA 0.462 56.346 55.803 0.135 0.000 0.902 161 Q CB 0.672 29.484 28.738 0.123 0.000 1.333 161 Q HN 0.417 nan 8.270 nan 0.000 0.457 162 S N 0.625 116.452 115.700 0.212 0.000 2.428 162 S HA 0.009 4.479 4.470 0.000 0.000 0.230 162 S C 0.765 175.600 174.600 0.391 0.000 1.014 162 S CA 0.069 58.454 58.200 0.309 0.000 0.957 162 S CB 0.335 63.670 63.200 0.225 0.000 0.784 162 S HN 0.340 nan 8.310 nan 0.000 0.499 163 S N 0.237 116.049 115.700 0.186 0.000 2.593 163 S HA 0.677 5.147 4.470 0.000 0.000 0.297 163 S C -0.585 173.922 174.600 -0.154 0.000 1.112 163 S CA -0.779 57.419 58.200 -0.003 0.000 1.043 163 S CB 1.547 64.684 63.200 -0.105 0.000 1.054 163 S HN 0.555 nan 8.310 nan 0.000 0.516 164 C N 2.246 121.247 119.300 -0.499 0.000 2.698 164 C HA 0.736 5.196 4.460 0.000 0.000 0.309 164 C C -1.076 173.725 174.990 -0.315 0.000 1.186 164 C CA -0.322 58.365 59.018 -0.552 0.000 1.474 164 C CB 0.496 27.445 27.740 -1.319 0.000 2.020 164 C HN 0.696 nan 8.230 nan 0.000 0.474 165 V N 6.260 126.083 119.914 -0.152 0.000 2.357 165 V HA 0.425 4.545 4.120 0.000 0.000 0.284 165 V C -0.247 175.864 176.094 0.028 0.000 1.018 165 V CA -0.436 61.830 62.300 -0.058 0.000 0.841 165 V CB 1.196 32.989 31.823 -0.049 0.000 0.991 165 V HN 0.731 nan 8.190 nan 0.000 0.437 166 L N 6.327 127.628 121.223 0.130 0.000 2.264 166 L HA 0.551 4.891 4.340 0.000 0.000 0.289 166 L C -0.226 176.713 176.870 0.115 0.000 1.044 166 L CA 0.120 55.064 54.840 0.173 0.000 0.807 166 L CB 0.906 43.163 42.059 0.330 0.000 1.192 166 L HN 0.799 nan 8.230 nan 0.000 0.425 167 C N 6.523 125.870 119.300 0.079 0.000 2.223 167 C HA 0.538 4.998 4.460 0.000 0.000 0.324 167 C C 0.114 175.124 174.990 0.032 0.000 1.196 167 C CA -0.810 58.237 59.018 0.048 0.000 1.628 167 C CB 0.020 27.783 27.740 0.039 0.000 2.229 167 C HN 0.744 nan 8.230 nan 0.000 0.486 168 V N 10.431 130.332 119.914 -0.022 0.000 2.389 168 V HA 0.505 4.625 4.120 0.000 0.000 0.264 168 V C -1.824 174.192 176.094 -0.129 0.000 1.049 168 V CA -1.386 60.795 62.300 -0.197 0.000 0.932 168 V CB 0.984 32.536 31.823 -0.452 0.000 1.011 168 V HN 0.884 nan 8.190 nan 0.000 0.475 169 P HA 0.023 nan 4.420 nan 0.000 0.272 169 P C -0.458 176.893 177.300 0.084 0.000 1.230 169 P CA -0.476 62.654 63.100 0.051 0.000 0.788 169 P CB 0.661 32.408 31.700 0.079 0.000 0.949 170 W N 4.850 126.119 121.300 -0.051 0.000 2.433 170 W HA 0.382 5.042 4.660 0.000 0.000 0.331 170 W C -1.482 174.988 176.519 -0.082 0.000 1.110 170 W CA -0.423 56.867 57.345 -0.092 0.000 1.450 170 W CB -0.026 29.347 29.460 -0.145 0.000 1.348 170 W HN 0.206 nan 8.180 nan 0.000 0.415 171 I N 6.499 126.790 120.570 -0.465 0.000 2.420 171 I HA 0.186 4.356 4.170 0.000 0.000 0.282 171 I C -0.090 175.617 176.117 -0.684 0.000 1.019 171 I CA -0.213 60.849 61.300 -0.398 0.000 1.130 171 I CB 1.571 39.508 38.000 -0.106 0.000 1.262 171 I HN 0.204 nan 8.210 nan 0.000 0.454 172 S N 4.048 119.283 115.700 -0.775 0.000 2.570 172 S HA 0.220 4.690 4.470 0.000 0.000 0.270 172 S C 0.375 174.713 174.600 -0.437 0.000 1.149 172 S CA -0.582 57.169 58.200 -0.749 0.000 0.837 172 S CB 1.937 64.359 63.200 -1.297 0.000 1.124 172 S HN 0.662 nan 8.310 nan 0.000 0.465 173 Q N 1.532 121.123 119.800 -0.348 0.000 2.212 173 Q HA 0.068 4.408 4.340 0.000 0.000 0.199 173 Q C 0.644 176.548 176.000 -0.160 0.000 0.950 173 Q CA 1.126 56.794 55.803 -0.225 0.000 0.863 173 Q CB -0.846 27.766 28.738 -0.209 0.000 0.944 173 Q HN 0.743 nan 8.270 nan 0.000 0.465 174 T N -1.958 112.494 114.554 -0.169 0.000 2.943 174 T HA 0.325 4.675 4.350 0.000 0.000 0.284 174 T C 0.812 175.544 174.700 0.053 0.000 1.015 174 T CA -0.676 61.414 62.100 -0.017 0.000 1.042 174 T CB 1.072 69.944 68.868 0.008 0.000 1.055 174 T HN 0.137 nan 8.240 nan 0.000 0.500 175 H N 0.091 119.180 119.070 0.032 0.000 2.423 175 H HA 0.058 4.614 4.556 0.000 0.000 0.297 175 H C -0.293 174.790 175.328 -0.409 0.000 1.075 175 H CA 1.313 57.285 56.048 -0.126 0.000 1.342 175 H CB 0.158 29.784 29.762 -0.226 0.000 1.395 175 H HN 0.564 nan 8.280 nan 0.000 0.530 176 Y N -0.541 119.809 120.300 0.083 0.000 2.545 176 Y HA 0.418 4.968 4.550 0.000 0.000 0.348 176 Y C 0.167 175.997 175.900 -0.117 0.000 1.002 176 Y CA -0.903 57.119 58.100 -0.129 0.000 1.039 176 Y CB 1.736 40.057 38.460 -0.232 0.000 1.271 176 Y HN -0.239 nan 8.280 nan 0.000 0.467 177 R N 1.097 121.510 120.500 -0.146 0.000 2.828 177 R HA 0.673 5.013 4.340 0.000 0.000 0.264 177 R C -1.291 174.985 176.300 -0.039 0.000 1.022 177 R CA -1.031 54.935 56.100 -0.224 0.000 1.021 177 R CB 1.505 31.494 30.300 -0.518 0.000 1.163 177 R HN 0.555 nan 8.270 nan 0.000 0.494 178 L N 1.225 122.557 121.223 0.182 0.000 2.375 178 L HA 0.172 4.512 4.340 0.000 0.000 0.271 178 L C 1.369 178.555 176.870 0.526 0.000 1.107 178 L CA -0.404 54.646 54.840 0.350 0.000 0.806 178 L CB 1.382 43.601 42.059 0.266 0.000 1.146 178 L HN 0.508 nan 8.230 nan 0.000 0.447 179 V N 0.806 121.009 119.914 0.482 0.000 2.358 179 V HA -0.201 3.919 4.120 0.000 0.000 0.246 179 V C 1.288 177.510 176.094 0.212 0.000 1.047 179 V CA 1.277 63.783 62.300 0.344 0.000 1.035 179 V CB -0.382 31.565 31.823 0.207 0.000 0.658 179 V HN 0.831 nan 8.190 nan 0.000 0.452 180 Q N 1.149 121.054 119.800 0.176 0.000 3.184 180 Q HA 0.123 4.463 4.340 0.000 0.000 0.288 180 Q C 0.300 176.398 176.000 0.162 0.000 1.412 180 Q CA 0.266 56.144 55.803 0.124 0.000 0.991 180 Q CB -0.632 28.157 28.738 0.085 0.000 1.688 180 Q HN 0.604 nan 8.270 nan 0.000 0.554 181 Q N 1.712 121.630 119.800 0.197 0.000 2.333 181 Q HA 0.020 4.360 4.340 0.000 0.000 0.299 181 Q C -0.408 175.682 176.000 0.150 0.000 1.067 181 Q CA 0.855 56.781 55.803 0.205 0.000 0.943 181 Q CB 0.575 29.453 28.738 0.234 0.000 1.233 181 Q HN 0.675 nan 8.270 nan 0.000 0.401 182 D N 0.269 120.756 120.400 0.145 0.000 2.758 182 D HA 0.092 4.732 4.640 0.000 0.000 0.279 182 D C 0.226 176.595 176.300 0.116 0.000 1.111 182 D CA -0.579 53.496 54.000 0.126 0.000 1.109 182 D CB 0.233 41.111 40.800 0.130 0.000 1.428 182 D HN 0.364 nan 8.370 nan 0.000 0.586 183 E N -0.971 119.297 120.200 0.114 0.000 2.077 183 E HA -0.164 4.186 4.350 0.000 0.000 0.193 183 E C 1.741 178.402 176.600 0.101 0.000 0.989 183 E CA 1.148 57.607 56.400 0.097 0.000 0.800 183 E CB -0.608 29.149 29.700 0.095 0.000 0.746 183 E HN 0.516 nan 8.360 nan 0.000 0.452 184 Y N 0.177 120.486 120.300 0.015 0.000 2.207 184 Y HA -0.134 4.416 4.550 0.000 0.000 0.287 184 Y C 1.777 177.667 175.900 -0.017 0.000 1.156 184 Y CA 1.864 59.964 58.100 -0.001 0.000 1.182 184 Y CB -0.210 38.253 38.460 0.005 0.000 0.979 184 Y HN -0.040 nan 8.280 nan 0.000 0.521 185 T N 0.334 114.879 114.554 -0.015 0.000 3.223 185 T HA 0.107 4.458 4.350 0.000 0.000 0.259 185 T C 0.166 174.823 174.700 -0.071 0.000 1.015 185 T CA 0.190 62.233 62.100 -0.096 0.000 0.908 185 T CB -0.553 68.356 68.868 0.067 0.000 1.054 185 T HN 0.227 nan 8.240 nan 0.000 0.567 186 S N 0.646 116.299 115.700 -0.078 0.000 2.552 186 S HA 0.358 4.828 4.470 0.000 0.000 0.289 186 S C 1.266 175.800 174.600 -0.109 0.000 1.304 186 S CA 0.119 58.281 58.200 -0.063 0.000 1.063 186 S CB 0.556 63.717 63.200 -0.064 0.000 0.848 186 S HN 0.507 nan 8.310 nan 0.000 0.499 187 A N 3.772 126.558 122.820 -0.056 0.000 2.324 187 A HA 0.646 4.966 4.320 0.000 0.000 0.220 187 A C 1.137 178.725 177.584 0.006 0.000 1.209 187 A CA 0.644 52.670 52.037 -0.018 0.000 0.918 187 A CB -0.645 18.440 19.000 0.141 0.000 0.959 187 A HN 1.903 nan 8.150 nan 0.000 0.507 188 G N -1.593 107.077 108.800 -0.217 0.000 2.447 188 G HA2 0.058 4.018 3.960 0.000 0.000 0.220 188 G HA3 0.058 4.018 3.960 0.000 0.000 0.220 188 G C -0.823 173.750 174.900 -0.546 0.000 1.261 188 G CA -0.390 44.466 45.100 -0.408 0.000 1.000 188 G HN 0.611 nan 8.290 nan 0.000 0.515 189 Y N -1.768 118.647 120.300 0.192 0.000 2.545 189 Y HA 0.680 5.230 4.550 0.000 0.000 0.348 189 Y C 0.258 176.362 175.900 0.339 0.000 1.002 189 Y CA -1.092 57.157 58.100 0.249 0.000 1.039 189 Y CB 2.475 41.037 38.460 0.170 0.000 1.271 189 Y HN 0.485 nan 8.280 nan 0.000 0.467 190 V N 1.915 122.150 119.914 0.535 0.000 2.444 190 V HA 0.672 4.792 4.120 0.000 0.000 0.294 190 V C -0.434 175.901 176.094 0.402 0.000 1.022 190 V CA -0.626 61.976 62.300 0.504 0.000 0.850 190 V CB 1.675 33.832 31.823 0.556 0.000 0.992 190 V HN 0.919 nan 8.190 nan 0.000 0.426 191 T N 1.039 115.731 114.554 0.230 0.000 2.906 191 T HA 0.671 5.021 4.350 0.000 0.000 0.295 191 T C -0.838 173.597 174.700 -0.442 0.000 1.075 191 T CA -0.735 61.302 62.100 -0.105 0.000 1.005 191 T CB 1.797 70.712 68.868 0.078 0.000 1.136 191 T HN 0.719 nan 8.240 nan 0.000 0.498 192 C N 2.553 121.165 119.300 -1.147 0.000 2.498 192 C HA 0.921 5.381 4.460 0.000 0.000 0.316 192 C C -1.810 172.547 174.990 -1.055 0.000 1.209 192 C CA -0.614 57.794 59.018 -1.017 0.000 1.518 192 C CB -0.151 26.672 27.740 -1.528 0.000 2.147 192 C HN 0.922 nan 8.230 nan 0.000 0.483 193 W N 2.672 123.876 121.300 -0.161 0.000 3.031 193 W HA 0.517 5.177 4.660 0.000 0.000 0.337 193 W C -1.127 175.427 176.519 0.058 0.000 1.187 193 W CA -0.700 56.630 57.345 -0.025 0.000 1.166 193 W CB 0.425 29.877 29.460 -0.013 0.000 1.437 193 W HN 0.552 nan 8.180 nan 0.000 0.551 194 Y N 1.960 122.422 120.300 0.271 0.000 2.465 194 Y HA 0.046 4.596 4.550 0.000 0.000 0.331 194 Y C 1.604 177.493 175.900 -0.017 0.000 1.102 194 Y CA 0.354 58.478 58.100 0.039 0.000 1.358 194 Y CB 0.937 39.392 38.460 -0.009 0.000 1.213 194 Y HN 0.469 nan 8.280 nan 0.000 0.525 195 Q N 1.880 121.655 119.800 -0.042 0.000 2.089 195 Q HA -0.050 4.290 4.340 0.000 0.000 0.195 195 Q C 1.331 177.299 176.000 -0.053 0.000 0.963 195 Q CA 2.045 57.833 55.803 -0.025 0.000 0.834 195 Q CB 0.205 28.916 28.738 -0.045 0.000 0.906 195 Q HN 0.871 nan 8.270 nan 0.000 0.452 196 T N -4.030 110.447 114.554 -0.128 0.000 3.330 196 T HA 0.685 5.035 4.350 0.000 0.000 0.185 196 T C 0.586 175.228 174.700 -0.096 0.000 0.874 196 T CA 0.009 62.044 62.100 -0.108 0.000 1.268 196 T CB 0.252 69.040 68.868 -0.134 0.000 1.866 196 T HN 0.280 nan 8.240 nan 0.000 0.395 197 G N 0.480 109.194 108.800 -0.142 0.000 2.489 197 G HA2 0.476 4.436 3.960 0.000 0.000 0.291 197 G HA3 0.476 4.436 3.960 0.000 0.000 0.291 197 G C -1.622 173.216 174.900 -0.103 0.000 1.487 197 G CA -0.919 44.137 45.100 -0.073 0.000 0.795 197 G HN 0.692 nan 8.290 nan 0.000 0.513 198 M N 1.561 121.175 119.600 0.024 0.000 2.135 198 M HA 0.525 5.005 4.480 0.000 0.000 0.345 198 M C -1.041 175.261 176.300 0.003 0.000 1.340 198 M CA -0.416 54.897 55.300 0.022 0.000 1.162 198 M CB 0.001 32.726 32.600 0.208 0.000 1.570 198 M HN 0.317 nan 8.290 nan 0.000 0.454 199 I N 4.930 125.477 120.570 -0.038 0.000 2.498 199 I HA 0.516 4.686 4.170 0.000 0.000 0.301 199 I C -0.451 175.665 176.117 -0.000 0.000 0.984 199 I CA -0.420 60.865 61.300 -0.024 0.000 1.204 199 I CB 1.940 39.914 38.000 -0.043 0.000 1.362 199 I HN 0.410 nan 8.210 nan 0.000 0.471 200 V N 6.183 126.103 119.914 0.011 0.000 2.925 200 V HA 0.608 4.728 4.120 0.000 0.000 0.311 200 V C -2.156 173.949 176.094 0.017 0.000 1.104 200 V CA -1.124 61.193 62.300 0.027 0.000 0.954 200 V CB 2.626 34.477 31.823 0.047 0.000 1.022 200 V HN 0.747 nan 8.190 nan 0.000 0.427 201 P HA 0.561 nan 4.420 nan 0.000 0.284 201 P C -2.948 174.362 177.300 0.016 0.000 1.292 201 P CA -1.974 61.134 63.100 0.014 0.000 0.800 201 P CB 0.246 31.955 31.700 0.015 0.000 1.188 202 P HA 0.210 nan 4.420 nan 0.000 0.271 202 P C 0.567 177.876 177.300 0.016 0.000 1.218 202 P CA 0.870 63.978 63.100 0.013 0.000 0.780 202 P CB -0.080 31.626 31.700 0.009 0.000 0.901 203 G N 0.487 109.296 108.800 0.016 0.000 2.182 203 G HA2 -0.139 3.821 3.960 0.000 0.000 0.248 203 G HA3 -0.139 3.821 3.960 0.000 0.000 0.248 203 G C 0.113 175.026 174.900 0.022 0.000 1.042 203 G CA 0.186 45.296 45.100 0.017 0.000 0.775 203 G HN 0.887 nan 8.290 nan 0.000 0.501 204 T N -2.197 112.373 114.554 0.027 0.000 2.906 204 T HA 0.746 5.096 4.350 0.000 0.000 0.295 204 T C -2.483 172.238 174.700 0.035 0.000 1.061 204 T CA -1.343 60.778 62.100 0.034 0.000 1.000 204 T CB 2.746 71.641 68.868 0.046 0.000 1.103 204 T HN 0.052 nan 8.240 nan 0.000 0.486 205 P HA 0.290 nan 4.420 nan 0.000 0.268 205 P C 0.348 177.676 177.300 0.048 0.000 1.208 205 P CA -0.248 62.873 63.100 0.035 0.000 0.777 205 P CB 0.330 32.047 31.700 0.028 0.000 0.875 206 N N -0.888 117.838 118.700 0.044 0.000 2.446 206 N HA -0.002 4.739 4.740 0.000 0.000 0.179 206 N C -0.047 175.506 175.510 0.072 0.000 1.054 206 N CA 0.201 53.282 53.050 0.052 0.000 0.905 206 N CB 0.137 38.647 38.487 0.038 0.000 0.973 206 N HN 0.437 nan 8.380 nan 0.000 0.448 207 S N -1.097 114.645 115.700 0.071 0.000 2.595 207 S HA 0.723 5.194 4.470 0.000 0.000 0.281 207 S C -0.840 173.804 174.600 0.072 0.000 1.117 207 S CA -0.848 57.406 58.200 0.091 0.000 0.873 207 S CB 2.660 65.906 63.200 0.076 0.000 1.108 207 S HN -0.112 nan 8.310 nan 0.000 0.477 208 S N 0.362 116.111 115.700 0.082 0.000 2.671 208 S HA 0.794 5.265 4.470 0.000 0.000 0.277 208 S C -1.018 173.573 174.600 -0.015 0.000 1.165 208 S CA -0.903 57.292 58.200 -0.009 0.000 0.822 208 S CB 1.750 64.902 63.200 -0.081 0.000 1.150 208 S HN 0.778 nan 8.310 nan 0.000 0.479 209 S N 0.777 116.415 115.700 -0.102 0.000 2.537 209 S HA 0.700 5.170 4.470 0.000 0.000 0.301 209 S C -0.767 173.788 174.600 -0.074 0.000 1.092 209 S CA -0.641 57.529 58.200 -0.051 0.000 1.048 209 S CB 0.702 63.884 63.200 -0.030 0.000 1.053 209 S HN 0.515 nan 8.310 nan 0.000 0.501 210 I N 2.275 122.864 120.570 0.032 0.000 2.569 210 I HA 0.431 4.601 4.170 0.000 0.000 0.296 210 I C -0.541 175.644 176.117 0.113 0.000 1.028 210 I CA -0.510 60.863 61.300 0.122 0.000 1.082 210 I CB 1.713 39.828 38.000 0.191 0.000 1.264 210 I HN 0.351 nan 8.210 nan 0.000 0.429 211 M N 4.682 124.342 119.600 0.099 0.000 2.598 211 M HA 0.423 4.904 4.480 0.000 0.000 0.317 211 M C -1.067 175.212 176.300 -0.034 0.000 1.179 211 M CA -0.596 54.744 55.300 0.067 0.000 0.936 211 M CB 2.383 35.041 32.600 0.097 0.000 1.713 211 M HN 0.576 nan 8.290 nan 0.000 0.460 212 C N 3.463 122.753 119.300 -0.018 0.000 2.369 212 C HA 0.697 5.157 4.460 0.000 0.000 0.322 212 C C -0.998 174.049 174.990 0.095 0.000 1.258 212 C CA -0.556 58.322 59.018 -0.233 0.000 1.487 212 C CB -0.078 27.489 27.740 -0.288 0.000 2.165 212 C HN 0.824 nan 8.230 nan 0.000 0.483 213 F N 3.949 123.692 119.950 -0.345 0.000 2.507 213 F HA 0.744 5.271 4.527 0.000 0.000 0.327 213 F C 0.585 176.254 175.800 -0.219 0.000 1.068 213 F CA -0.882 56.980 58.000 -0.230 0.000 0.965 213 F CB 1.937 40.819 39.000 -0.196 0.000 1.192 213 F HN 0.762 nan 8.300 nan 0.000 0.476 214 A N 1.649 124.503 122.820 0.057 0.000 2.449 214 A HA 0.781 5.101 4.320 0.000 0.000 0.302 214 A C -0.969 176.589 177.584 -0.043 0.000 1.048 214 A CA -0.494 51.552 52.037 0.014 0.000 0.708 214 A CB 1.880 20.949 19.000 0.115 0.000 1.274 214 A HN 0.782 nan 8.150 nan 0.000 0.410 215 S N 0.113 115.759 115.700 -0.090 0.000 2.615 215 S HA 0.853 5.323 4.470 0.000 0.000 0.269 215 S C -0.316 174.149 174.600 -0.226 0.000 1.161 215 S CA -0.178 57.933 58.200 -0.150 0.000 0.817 215 S CB 1.037 64.175 63.200 -0.103 0.000 1.131 215 S HN 2.271 nan 8.310 nan 0.000 0.467 216 A N 0.157 122.776 122.820 -0.335 0.000 2.286 216 A HA 0.723 5.043 4.320 0.000 0.000 0.286 216 A C 0.333 177.817 177.584 -0.167 0.000 1.097 216 A CA -0.577 51.186 52.037 -0.456 0.000 0.821 216 A CB -0.074 18.399 19.000 -0.879 0.000 1.076 216 A HN 1.023 nan 8.150 nan 0.000 0.490 217 C N 0.212 119.496 119.300 -0.027 0.000 2.365 217 C HA 0.283 4.743 4.460 0.000 0.000 0.374 217 C C 1.993 177.019 174.990 0.061 0.000 1.318 217 C CA 0.031 59.068 59.018 0.033 0.000 2.239 217 C CB 0.654 28.437 27.740 0.072 0.000 2.144 217 C HN 1.019 nan 8.230 nan 0.000 0.581 218 N N 1.084 119.810 118.700 0.042 0.000 2.571 218 N HA -0.093 4.647 4.740 0.000 0.000 0.189 218 N C 0.321 175.855 175.510 0.040 0.000 1.154 218 N CA 0.963 54.034 53.050 0.036 0.000 0.907 218 N CB -0.531 37.966 38.487 0.017 0.000 0.977 218 N HN 0.791 nan 8.380 nan 0.000 0.449 219 D N -1.646 118.785 120.400 0.053 0.000 2.395 219 D HA 0.049 4.689 4.640 0.000 0.000 0.213 219 D C -0.520 175.764 176.300 -0.027 0.000 1.110 219 D CA -0.693 53.304 54.000 -0.004 0.000 0.835 219 D CB -0.681 40.102 40.800 -0.028 0.000 0.965 219 D HN 0.136 nan 8.370 nan 0.000 0.505 220 F N 2.281 122.176 119.950 -0.091 0.000 2.396 220 F HA 0.467 4.995 4.527 0.000 0.000 0.343 220 F C 0.251 176.005 175.800 -0.076 0.000 1.104 220 F CA -0.293 57.654 58.000 -0.088 0.000 1.161 220 F CB 1.268 40.250 39.000 -0.031 0.000 1.146 220 F HN -0.007 nan 8.300 nan 0.000 0.522 221 S N 4.399 120.023 115.700 -0.127 0.000 2.565 221 S HA 0.793 5.263 4.470 0.000 0.000 0.269 221 S C -1.225 173.339 174.600 -0.060 0.000 1.153 221 S CA -0.620 57.575 58.200 -0.008 0.000 0.835 221 S CB 1.193 64.382 63.200 -0.019 0.000 1.122 221 S HN 0.965 nan 8.310 nan 0.000 0.462 222 V N -0.893 118.964 119.914 -0.095 0.000 2.960 222 V HA 0.901 5.021 4.120 0.000 0.000 0.315 222 V C -0.449 175.520 176.094 -0.208 0.000 1.087 222 V CA -0.954 61.241 62.300 -0.175 0.000 0.982 222 V CB 1.626 33.145 31.823 -0.506 0.000 1.039 222 V HN 1.158 nan 8.190 nan 0.000 0.437 223 R N 1.629 122.104 120.500 -0.042 0.000 2.799 223 R HA 0.739 5.080 4.340 0.000 0.000 0.270 223 R C -1.003 175.358 176.300 0.101 0.000 1.010 223 R CA -1.096 55.004 56.100 -0.001 0.000 0.916 223 R CB 1.645 31.847 30.300 -0.164 0.000 1.228 223 R HN 1.039 nan 8.270 nan 0.000 0.469 224 M N 2.304 121.910 119.600 0.009 0.000 3.865 224 M HA -0.161 4.319 4.480 0.000 0.000 0.160 224 M C -1.648 174.619 176.300 -0.056 0.000 1.498 224 M CA 0.154 55.389 55.300 -0.109 0.000 1.040 224 M CB -0.333 31.999 32.600 -0.446 0.000 1.331 224 M HN 0.361 nan 8.290 nan 0.000 0.362 225 L N 4.411 125.575 121.223 -0.099 0.000 2.540 225 L HA 0.410 4.750 4.340 0.000 0.000 0.276 225 L C 0.877 177.604 176.870 -0.238 0.000 1.212 225 L CA 1.297 55.933 54.840 -0.340 0.000 0.893 225 L CB 0.287 42.205 42.059 -0.234 0.000 1.138 225 L HN 0.827 nan 8.230 nan 0.000 0.491 226 R N 1.625 121.972 120.500 -0.254 0.000 2.734 226 R HA 0.526 4.866 4.340 0.000 0.000 0.271 226 R C -1.132 175.101 176.300 -0.112 0.000 1.021 226 R CA -0.900 55.108 56.100 -0.154 0.000 0.893 226 R CB 1.057 31.273 30.300 -0.139 0.000 1.244 226 R HN 0.385 nan 8.270 nan 0.000 0.464 227 D N 0.779 121.120 120.400 -0.097 0.000 2.339 227 D HA 0.080 4.720 4.640 0.000 0.000 0.245 227 D C -0.490 175.659 176.300 -0.252 0.000 1.115 227 D CA 0.331 54.277 54.000 -0.090 0.000 0.917 227 D CB 1.756 42.519 40.800 -0.062 0.000 1.192 227 D HN 0.456 nan 8.370 nan 0.000 0.428 228 T N 0.839 115.144 114.554 -0.416 0.000 2.889 228 T HA 0.268 4.619 4.350 0.000 0.000 0.291 228 T C -1.694 172.758 174.700 -0.414 0.000 0.995 228 T CA -1.599 60.128 62.100 -0.621 0.000 1.092 228 T CB 1.108 69.390 68.868 -0.976 0.000 0.954 228 T HN 0.096 nan 8.240 nan 0.000 0.506 229 P HA 0.155 nan 4.420 nan 0.000 0.236 229 P C 0.485 177.756 177.300 -0.048 0.000 1.177 229 P CA 0.288 63.219 63.100 -0.281 0.000 0.773 229 P CB 0.057 31.567 31.700 -0.316 0.000 0.878 230 F N -0.795 119.115 119.950 -0.067 0.000 2.804 230 F HA 0.246 4.773 4.527 0.000 0.000 0.303 230 F C 0.934 176.739 175.800 0.008 0.000 1.154 230 F CA -0.574 57.428 58.000 0.004 0.000 1.401 230 F CB -0.658 38.376 39.000 0.057 0.000 1.106 230 F HN -0.093 nan 8.300 nan 0.000 0.568 231 I N -0.689 119.964 120.570 0.139 0.000 2.692 231 I HA 0.495 4.665 4.170 0.000 0.000 0.293 231 I C -0.447 175.704 176.117 0.056 0.000 1.200 231 I CA -0.550 60.808 61.300 0.097 0.000 1.036 231 I CB 1.693 39.750 38.000 0.095 0.000 1.258 231 I HN -0.058 nan 8.210 nan 0.000 0.421 232 S N 5.509 121.237 115.700 0.048 0.000 2.672 232 S HA 0.912 5.382 4.470 0.000 0.000 0.271 232 S C -1.495 173.121 174.600 0.026 0.000 1.171 232 S CA -0.834 57.385 58.200 0.032 0.000 0.817 232 S CB 2.138 65.355 63.200 0.029 0.000 1.150 232 S HN 0.776 nan 8.310 nan 0.000 0.478 233 Q N -0.651 119.161 119.800 0.019 0.000 2.527 233 Q HA 0.502 4.842 4.340 0.000 0.000 0.280 233 Q C -1.616 174.392 176.000 0.012 0.000 0.977 233 Q CA -0.853 54.960 55.803 0.016 0.000 0.837 233 Q CB 1.138 29.886 28.738 0.016 0.000 1.454 233 Q HN 0.527 nan 8.270 nan 0.000 0.387 234 D N 0.471 120.878 120.400 0.011 0.000 2.388 234 D HA 0.165 4.805 4.640 0.000 0.000 0.208 234 D C -0.488 175.817 176.300 0.008 0.000 1.035 234 D CA 0.454 54.459 54.000 0.009 0.000 0.875 234 D CB 0.605 41.410 40.800 0.008 0.000 0.984 234 D HN 0.452 nan 8.370 nan 0.000 0.508 235 N N -0.094 118.611 118.700 0.008 0.000 2.525 235 N HA 0.177 4.917 4.740 0.000 0.000 0.270 235 N C -0.912 174.603 175.510 0.008 0.000 1.321 235 N CA -0.649 52.406 53.050 0.007 0.000 0.797 235 N CB 2.533 41.024 38.487 0.006 0.000 1.529 235 N HN -0.260 nan 8.380 nan 0.000 0.491 236 K N 0.893 121.298 120.400 0.008 0.000 2.414 236 K HA 0.152 4.472 4.320 0.000 0.000 0.272 236 K C -0.702 175.902 176.600 0.008 0.000 0.993 236 K CA -0.286 56.005 56.287 0.008 0.000 0.964 236 K CB 0.399 32.904 32.500 0.007 0.000 0.925 236 K HN 0.225 nan 8.250 nan 0.000 0.487 237 L N 4.185 125.413 121.223 0.008 0.000 2.313 237 L HA 0.136 4.476 4.340 0.000 0.000 0.282 237 L C 0.027 176.900 176.870 0.006 0.000 1.092 237 L CA 0.816 55.660 54.840 0.007 0.000 0.831 237 L CB -0.175 41.889 42.059 0.008 0.000 1.159 237 L HN 0.678 nan 8.230 nan 0.000 0.442 238 Q N 0.000 119.803 119.800 0.005 0.000 2.315 238 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 238 Q CA 0.000 55.805 55.803 0.004 0.000 1.022 238 Q CB 0.000 28.740 28.738 0.003 0.000 1.108 238 Q HN 0.000 nan 8.270 nan 0.000 0.481