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 1vax_1_A DATA FIRST_RESID 11 DATA SEQUENCE TKVVLGQNQY GKAEVRLVKV TRNTARHEIQ DLNVTSQLRG DFEAAHTAGD DATA SEQUENCE NAHVVATDTQ KNTVYAFARD GFATTEEFLL RLGKHFTEGF DWVTGGRWAA DATA SEQUENCE QQFFWDRIND HDHAFSRNKS EVRTAVLEIS GSEQAIVAGI EGLTVLKSTG DATA SEQUENCE SEFHGFPRDK YTTLQETTDR ILATDVSARW RYNTVEVDFD AVYASVRGLL DATA SEQUENCE LKAFAETHSL ALQQTMYEMG RAVIETHPEI DEIKMSLPNK HHFLVDLQPF DATA SEQUENCE GQDNPNEVFY AADRPYGLIE ATIQREGSRA DHPIWSN 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 11 T HA 0.000 nan 4.350 nan 0.000 0.228 11 T C 0.000 174.697 174.700 -0.005 0.000 1.109 11 T CA 0.000 62.097 62.100 -0.004 0.000 1.349 11 T CB 0.000 68.866 68.868 -0.004 0.000 0.612 12 K N 0.818 121.215 120.400 -0.006 0.000 2.144 12 K HA 0.807 5.128 4.320 0.001 0.000 0.270 12 K C -0.132 176.463 176.600 -0.008 0.000 1.005 12 K CA -0.449 55.834 56.287 -0.007 0.000 0.932 12 K CB 1.120 33.615 32.500 -0.007 0.000 1.021 12 K HN 1.046 nan 8.250 nan 0.000 0.462 13 V N 2.242 122.150 119.914 -0.009 0.000 2.427 13 V HA 0.515 4.636 4.120 0.001 0.000 0.286 13 V C -0.314 175.772 176.094 -0.014 0.000 1.034 13 V CA -0.769 61.525 62.300 -0.010 0.000 0.893 13 V CB 1.484 33.302 31.823 -0.009 0.000 0.982 13 V HN 0.629 nan 8.190 nan 0.000 0.452 14 V N 5.377 125.280 119.914 -0.017 0.000 2.769 14 V HA 0.439 4.560 4.120 0.001 0.000 0.312 14 V C -0.194 175.878 176.094 -0.037 0.000 1.061 14 V CA -0.759 61.527 62.300 -0.024 0.000 0.931 14 V CB 2.212 34.023 31.823 -0.020 0.000 1.010 14 V HN 0.684 nan 8.190 nan 0.000 0.433 15 L N 3.507 124.699 121.223 -0.052 0.000 2.313 15 L HA 0.572 4.912 4.340 0.001 0.000 0.282 15 L C 0.872 177.694 176.870 -0.080 0.000 1.092 15 L CA 0.332 55.116 54.840 -0.094 0.000 0.831 15 L CB 0.738 42.712 42.059 -0.142 0.000 1.159 15 L HN 0.888 nan 8.230 nan 0.000 0.442 16 G N 3.799 112.554 108.800 -0.075 0.000 2.882 16 G HA2 0.206 4.167 3.960 0.001 0.000 0.164 16 G HA3 0.206 4.167 3.960 0.001 0.000 0.164 16 G C -0.542 174.328 174.900 -0.049 0.000 1.429 16 G CA -0.491 44.580 45.100 -0.048 0.000 1.059 16 G HN 0.633 nan 8.290 nan 0.000 0.581 17 Q N 0.337 120.121 119.800 -0.026 0.000 2.349 17 Q HA 0.288 4.628 4.340 0.001 0.000 0.287 17 Q C -0.447 175.544 176.000 -0.015 0.000 1.044 17 Q CA 0.691 56.488 55.803 -0.010 0.000 0.918 17 Q CB 0.472 29.209 28.738 -0.001 0.000 1.242 17 Q HN 0.663 nan 8.270 nan 0.000 0.405 18 N N 0.060 118.771 118.700 0.018 0.000 2.710 18 N HA 0.373 5.114 4.740 0.001 0.000 0.257 18 N C -1.916 173.661 175.510 0.111 0.000 1.327 18 N CA -0.922 52.155 53.050 0.044 0.000 0.861 18 N CB 1.456 39.931 38.487 -0.019 0.000 1.532 18 N HN 0.569 nan 8.380 nan 0.000 0.499 19 Q N -0.740 119.120 119.800 0.100 0.000 2.578 19 Q HA 0.522 4.863 4.340 0.001 0.000 0.284 19 Q C -1.908 174.122 176.000 0.049 0.000 0.960 19 Q CA -1.089 54.746 55.803 0.053 0.000 0.809 19 Q CB 1.921 30.618 28.738 -0.067 0.000 1.462 19 Q HN 0.832 nan 8.270 nan 0.000 0.392 20 Y N -1.464 118.686 120.300 -0.251 0.000 2.624 20 Y HA 0.875 5.426 4.550 0.001 0.000 0.334 20 Y C -0.774 174.940 175.900 -0.310 0.000 1.155 20 Y CA 0.013 57.951 58.100 -0.269 0.000 1.046 20 Y CB 1.374 39.645 38.460 -0.314 0.000 1.316 20 Y HN 1.126 nan 8.280 nan 0.000 0.457 21 G N 1.667 110.152 108.800 -0.524 0.000 2.335 21 G HA2 0.398 4.359 3.960 0.001 0.000 0.291 21 G HA3 0.398 4.359 3.960 0.001 0.000 0.291 21 G C -2.201 172.538 174.900 -0.269 0.000 1.261 21 G CA -1.205 43.551 45.100 -0.573 0.000 0.871 21 G HN 0.627 nan 8.290 nan 0.000 0.491 22 K N 0.239 120.496 120.400 -0.237 0.000 2.185 22 K HA 0.792 5.112 4.320 0.001 0.000 0.269 22 K C 0.015 176.543 176.600 -0.120 0.000 0.987 22 K CA 0.199 56.408 56.287 -0.131 0.000 0.865 22 K CB 1.259 33.705 32.500 -0.091 0.000 1.090 22 K HN 1.007 nan 8.250 nan 0.000 0.450 23 A N 3.393 126.164 122.820 -0.083 0.000 2.320 23 A HA 0.452 4.772 4.320 0.001 0.000 0.334 23 A C -0.857 176.708 177.584 -0.032 0.000 1.147 23 A CA -0.451 51.545 52.037 -0.068 0.000 0.820 23 A CB 0.254 19.215 19.000 -0.065 0.000 1.218 23 A HN 0.929 nan 8.150 nan 0.000 0.482 24 E N -0.227 119.960 120.200 -0.021 0.000 2.230 24 E HA -0.131 4.219 4.350 0.001 0.000 0.206 24 E C -0.819 175.797 176.600 0.028 0.000 1.309 24 E CA 0.428 56.835 56.400 0.012 0.000 0.697 24 E CB -1.500 28.214 29.700 0.023 0.000 1.146 24 E HN 0.388 nan 8.360 nan 0.000 0.363 25 V N 2.225 122.143 119.914 0.007 0.000 2.372 25 V HA 0.104 4.224 4.120 0.001 0.000 0.261 25 V C 0.881 176.997 176.094 0.038 0.000 1.055 25 V CA -0.156 62.150 62.300 0.010 0.000 0.930 25 V CB 0.864 32.628 31.823 -0.097 0.000 1.031 25 V HN 0.196 nan 8.190 nan 0.000 0.479 26 R N 5.197 125.770 120.500 0.121 0.000 2.248 26 R HA 0.375 4.715 4.340 0.001 0.000 0.328 26 R C -0.642 175.782 176.300 0.207 0.000 1.067 26 R CA -0.356 55.838 56.100 0.158 0.000 0.924 26 R CB 1.074 31.467 30.300 0.155 0.000 1.013 26 R HN 0.471 nan 8.270 nan 0.000 0.454 27 L N 3.963 125.277 121.223 0.152 0.000 2.362 27 L HA 0.505 4.846 4.340 0.001 0.000 0.275 27 L C -1.209 175.743 176.870 0.137 0.000 0.998 27 L CA -0.743 54.202 54.840 0.175 0.000 0.820 27 L CB 2.225 44.291 42.059 0.011 0.000 1.270 27 L HN 0.210 nan 8.230 nan 0.000 0.415 28 V N 4.980 124.971 119.914 0.129 0.000 2.483 28 V HA 0.419 4.540 4.120 0.001 0.000 0.297 28 V C -0.457 175.644 176.094 0.011 0.000 1.027 28 V CA -0.733 61.593 62.300 0.043 0.000 0.855 28 V CB 1.892 33.710 31.823 -0.008 0.000 0.995 28 V HN 0.754 nan 8.190 nan 0.000 0.424 29 K N 4.546 124.928 120.400 -0.030 0.000 2.307 29 K HA 0.638 4.959 4.320 0.001 0.000 0.263 29 K C -1.195 175.305 176.600 -0.167 0.000 0.973 29 K CA -0.324 55.921 56.287 -0.070 0.000 0.846 29 K CB 1.605 34.062 32.500 -0.072 0.000 1.100 29 K HN 0.396 nan 8.250 nan 0.000 0.438 30 V N 4.269 124.087 119.914 -0.159 0.000 2.394 30 V HA 0.362 4.483 4.120 0.001 0.000 0.282 30 V C -0.292 175.677 176.094 -0.209 0.000 1.031 30 V CA -0.696 61.485 62.300 -0.199 0.000 0.881 30 V CB 1.659 33.370 31.823 -0.187 0.000 0.982 30 V HN 0.841 nan 8.190 nan 0.000 0.451 31 T N 5.991 120.422 114.554 -0.205 0.000 2.733 31 T HA 0.429 4.780 4.350 0.001 0.000 0.294 31 T C 0.401 174.970 174.700 -0.218 0.000 0.956 31 T CA -0.488 61.504 62.100 -0.180 0.000 0.987 31 T CB 0.226 69.010 68.868 -0.140 0.000 0.920 31 T HN 0.830 nan 8.240 nan 0.000 0.470 32 R N 1.464 121.811 120.500 -0.255 0.000 2.711 32 R HA 0.261 4.602 4.340 0.001 0.000 0.350 32 R C 0.144 176.375 176.300 -0.116 0.000 1.146 32 R CA -0.602 55.301 56.100 -0.330 0.000 1.190 32 R CB -0.734 29.116 30.300 -0.750 0.000 1.312 32 R HN 0.365 nan 8.270 nan 0.000 0.635 33 N N 0.045 118.712 118.700 -0.055 0.000 2.300 33 N HA -0.103 4.637 4.740 0.001 0.000 0.179 33 N C 0.545 176.065 175.510 0.016 0.000 1.016 33 N CA 1.214 54.251 53.050 -0.022 0.000 0.876 33 N CB 0.112 38.586 38.487 -0.023 0.000 0.979 33 N HN 0.517 nan 8.380 nan 0.000 0.432 34 T N -4.286 110.297 114.554 0.048 0.000 2.905 34 T HA 0.717 5.068 4.350 0.001 0.000 0.283 34 T C 0.971 175.761 174.700 0.151 0.000 1.031 34 T CA -0.568 61.576 62.100 0.074 0.000 1.002 34 T CB 1.491 70.394 68.868 0.059 0.000 1.200 34 T HN 0.021 nan 8.240 nan 0.000 0.560 35 A N -0.088 122.805 122.820 0.121 0.000 2.168 35 A HA 0.173 4.494 4.320 0.001 0.000 0.215 35 A C 1.533 179.201 177.584 0.139 0.000 1.152 35 A CA 0.575 52.687 52.037 0.126 0.000 0.716 35 A CB -0.625 18.404 19.000 0.049 0.000 0.794 35 A HN 0.634 nan 8.150 nan 0.000 0.465 36 R N 1.427 122.022 120.500 0.159 0.000 2.593 36 R HA 0.219 4.559 4.340 0.001 0.000 0.282 36 R C -0.671 175.801 176.300 0.286 0.000 1.300 36 R CA -0.181 56.011 56.100 0.154 0.000 1.221 36 R CB -1.119 29.238 30.300 0.095 0.000 1.157 36 R HN 0.636 nan 8.270 nan 0.000 0.555 37 H N 1.757 120.936 119.070 0.182 0.000 2.707 37 H HA 0.136 4.693 4.556 0.001 0.000 0.359 37 H C -0.080 175.400 175.328 0.254 0.000 1.113 37 H CA -0.300 55.874 56.048 0.210 0.000 1.422 37 H CB 1.077 31.016 29.762 0.296 0.000 1.443 37 H HN 0.404 nan 8.280 nan 0.000 0.591 38 E N 2.239 122.549 120.200 0.184 0.000 2.244 38 E HA 0.359 4.709 4.350 0.001 0.000 0.266 38 E C -0.487 176.010 176.600 -0.172 0.000 0.914 38 E CA -0.810 55.615 56.400 0.041 0.000 0.794 38 E CB 2.685 32.379 29.700 -0.011 0.000 1.210 38 E HN 0.344 nan 8.360 nan 0.000 0.414 39 I N 1.770 122.146 120.570 -0.323 0.000 2.466 39 I HA 0.263 4.434 4.170 0.001 0.000 0.289 39 I C -0.338 175.625 176.117 -0.256 0.000 1.026 39 I CA -0.553 60.475 61.300 -0.453 0.000 1.078 39 I CB 1.656 39.089 38.000 -0.945 0.000 1.249 39 I HN 0.339 nan 8.210 nan 0.000 0.429 40 Q N 3.774 123.449 119.800 -0.208 0.000 2.325 40 Q HA 0.387 4.727 4.340 0.001 0.000 0.270 40 Q C -1.246 174.748 176.000 -0.010 0.000 1.020 40 Q CA -0.662 55.085 55.803 -0.093 0.000 0.785 40 Q CB 2.734 31.363 28.738 -0.182 0.000 1.259 40 Q HN 0.369 nan 8.270 nan 0.000 0.452 41 D N 3.682 124.134 120.400 0.086 0.000 2.471 41 D HA 0.482 5.122 4.640 0.001 0.000 0.245 41 D C -1.373 174.992 176.300 0.109 0.000 1.116 41 D CA -0.238 53.885 54.000 0.205 0.000 0.853 41 D CB 0.770 41.891 40.800 0.535 0.000 1.123 41 D HN 0.432 nan 8.370 nan 0.000 0.540 42 L N 2.762 124.028 121.223 0.071 0.000 2.333 42 L HA 0.534 4.875 4.340 0.001 0.000 0.263 42 L C 0.070 176.962 176.870 0.036 0.000 1.014 42 L CA -1.009 53.779 54.840 -0.086 0.000 0.820 42 L CB 2.362 44.342 42.059 -0.132 0.000 1.352 42 L HN 0.282 nan 8.230 nan 0.000 0.421 43 N N 0.829 119.495 118.700 -0.057 0.000 2.569 43 N HA 0.472 5.213 4.740 0.001 0.000 0.254 43 N C -1.632 173.862 175.510 -0.027 0.000 1.004 43 N CA -0.332 52.754 53.050 0.061 0.000 0.904 43 N CB 1.598 40.182 38.487 0.161 0.000 1.165 43 N HN 0.257 nan 8.380 nan 0.000 0.513 44 V N 2.272 122.178 119.914 -0.015 0.000 2.472 44 V HA 0.473 4.594 4.120 0.001 0.000 0.290 44 V C 0.244 176.320 176.094 -0.030 0.000 1.037 44 V CA -0.303 61.986 62.300 -0.019 0.000 0.908 44 V CB 1.654 33.485 31.823 0.013 0.000 0.985 44 V HN 0.545 nan 8.190 nan 0.000 0.454 45 T N 2.955 117.487 114.554 -0.037 0.000 2.848 45 T HA 0.482 4.832 4.350 0.001 0.000 0.285 45 T C -0.518 174.120 174.700 -0.104 0.000 0.995 45 T CA -0.404 61.649 62.100 -0.079 0.000 0.970 45 T CB 1.562 70.371 68.868 -0.097 0.000 0.976 45 T HN 0.707 nan 8.240 nan 0.000 0.441 46 S N 3.202 118.799 115.700 -0.173 0.000 2.561 46 S HA 0.588 5.059 4.470 0.001 0.000 0.303 46 S C -1.307 172.966 174.600 -0.545 0.000 1.110 46 S CA -0.609 57.410 58.200 -0.302 0.000 1.034 46 S CB 0.809 63.975 63.200 -0.056 0.000 1.010 46 S HN 0.672 nan 8.310 nan 0.000 0.482 47 Q N 3.547 122.839 119.800 -0.847 0.000 2.305 47 Q HA 0.516 4.856 4.340 0.001 0.000 0.271 47 Q C -1.249 174.249 176.000 -0.837 0.000 1.046 47 Q CA -0.655 54.697 55.803 -0.753 0.000 0.798 47 Q CB 2.225 30.647 28.738 -0.527 0.000 1.286 47 Q HN 0.631 nan 8.270 nan 0.000 0.435 48 L N 1.740 122.543 121.223 -0.701 0.000 2.344 48 L HA 0.668 5.009 4.340 0.001 0.000 0.272 48 L C -0.144 176.732 176.870 0.010 0.000 1.035 48 L CA -0.810 53.827 54.840 -0.339 0.000 0.807 48 L CB 1.236 43.160 42.059 -0.224 0.000 1.237 48 L HN 0.430 nan 8.230 nan 0.000 0.442 49 R N 0.332 120.961 120.500 0.215 0.000 2.744 49 R HA 0.822 5.163 4.340 0.001 0.000 0.279 49 R C -0.303 176.193 176.300 0.326 0.000 0.977 49 R CA -0.471 55.825 56.100 0.326 0.000 0.906 49 R CB 2.294 32.661 30.300 0.112 0.000 1.197 49 R HN 0.881 nan 8.270 nan 0.000 0.463 50 G N 0.844 109.758 108.800 0.189 0.000 2.491 50 G HA2 -0.073 3.888 3.960 0.001 0.000 0.183 50 G HA3 -0.073 3.888 3.960 0.001 0.000 0.183 50 G C -1.758 172.947 174.900 -0.325 0.000 1.221 50 G CA -0.699 44.327 45.100 -0.125 0.000 0.996 50 G HN 0.514 nan 8.290 nan 0.000 0.474 51 D N 0.374 120.506 120.400 -0.446 0.000 2.441 51 D HA 0.595 5.235 4.640 0.001 0.000 0.221 51 D C -0.217 175.825 176.300 -0.429 0.000 1.156 51 D CA -0.430 53.410 54.000 -0.267 0.000 0.896 51 D CB -0.284 40.504 40.800 -0.021 0.000 1.028 51 D HN 0.217 nan 8.370 nan 0.000 0.509 52 F N 1.907 121.949 119.950 0.153 0.000 2.805 52 F HA 0.194 4.722 4.527 0.001 0.000 0.317 52 F C 1.763 177.646 175.800 0.139 0.000 1.146 52 F CA -0.593 57.478 58.000 0.119 0.000 1.265 52 F CB 0.586 39.691 39.000 0.175 0.000 0.992 52 F HN 0.261 nan 8.300 nan 0.000 0.511 53 E N 1.971 122.253 120.200 0.137 0.000 2.049 53 E HA -0.237 4.113 4.350 0.001 0.000 0.198 53 E C 2.316 178.953 176.600 0.063 0.000 1.007 53 E CA 2.025 58.469 56.400 0.073 0.000 0.809 53 E CB -0.133 29.569 29.700 0.003 0.000 0.749 53 E HN 0.317 nan 8.360 nan 0.000 0.450 54 A N 0.686 123.486 122.820 -0.033 0.000 1.933 54 A HA -0.061 4.260 4.320 0.001 0.000 0.218 54 A C 2.448 179.987 177.584 -0.075 0.000 1.175 54 A CA 2.162 54.147 52.037 -0.087 0.000 0.628 54 A CB -1.068 17.812 19.000 -0.200 0.000 0.814 54 A HN 0.424 nan 8.150 nan 0.000 0.444 55 A N -0.679 122.102 122.820 -0.066 0.000 1.908 55 A HA -0.179 4.142 4.320 0.001 0.000 0.218 55 A C 1.961 179.436 177.584 -0.181 0.000 1.181 55 A CA 2.060 54.005 52.037 -0.154 0.000 0.627 55 A CB -0.793 18.079 19.000 -0.214 0.000 0.818 55 A HN 0.687 nan 8.150 nan 0.000 0.445 56 H N -0.621 118.405 119.070 -0.074 0.000 2.343 56 H HA -0.029 4.528 4.556 0.001 0.000 0.303 56 H C 2.637 177.931 175.328 -0.057 0.000 1.068 56 H CA 2.109 58.119 56.048 -0.064 0.000 1.359 56 H CB -0.343 29.397 29.762 -0.036 0.000 1.402 56 H HN 0.641 nan 8.280 nan 0.000 0.515 57 T N -2.473 112.129 114.554 0.081 0.000 2.942 57 T HA 0.154 4.505 4.350 0.001 0.000 0.265 57 T C 1.817 176.507 174.700 -0.015 0.000 1.062 57 T CA 0.815 62.928 62.100 0.021 0.000 1.139 57 T CB -0.004 68.869 68.868 0.008 0.000 0.883 57 T HN 0.311 nan 8.240 nan 0.000 0.468 58 A N -0.053 122.744 122.820 -0.037 0.000 2.508 58 A HA 0.702 5.023 4.320 0.001 0.000 0.250 58 A C 1.742 179.283 177.584 -0.072 0.000 1.208 58 A CA 0.414 52.419 52.037 -0.054 0.000 0.960 58 A CB -0.301 18.663 19.000 -0.061 0.000 1.099 58 A HN 1.275 nan 8.150 nan 0.000 0.542 59 G N 0.524 109.270 108.800 -0.090 0.000 2.179 59 G HA2 -0.271 3.690 3.960 0.001 0.000 0.257 59 G HA3 -0.271 3.690 3.960 0.001 0.000 0.257 59 G C -0.133 174.696 174.900 -0.119 0.000 1.010 59 G CA 0.473 45.506 45.100 -0.112 0.000 0.736 59 G HN 0.669 nan 8.290 nan 0.000 0.513 60 D N 0.176 120.499 120.400 -0.129 0.000 2.339 60 D HA 0.308 4.949 4.640 0.001 0.000 0.241 60 D C 1.068 177.263 176.300 -0.176 0.000 1.183 60 D CA -0.691 53.222 54.000 -0.144 0.000 0.859 60 D CB 0.138 40.842 40.800 -0.161 0.000 1.067 60 D HN 0.096 nan 8.370 nan 0.000 0.484 61 N N 3.156 121.765 118.700 -0.151 0.000 2.313 61 N HA 0.068 4.809 4.740 0.001 0.000 0.207 61 N C 1.209 176.641 175.510 -0.130 0.000 1.141 61 N CA 0.047 53.007 53.050 -0.150 0.000 0.830 61 N CB 0.710 39.122 38.487 -0.125 0.000 1.008 61 N HN 0.491 nan 8.380 nan 0.000 0.481 62 A N 0.391 123.109 122.820 -0.169 0.000 1.940 62 A HA -0.186 4.135 4.320 0.001 0.000 0.219 62 A C 1.379 178.850 177.584 -0.188 0.000 1.176 62 A CA 1.417 53.367 52.037 -0.146 0.000 0.631 62 A CB -0.421 18.472 19.000 -0.177 0.000 0.814 62 A HN 0.261 nan 8.150 nan 0.000 0.446 63 H N -1.441 117.305 119.070 -0.540 0.000 2.539 63 H HA 0.251 4.807 4.556 0.001 0.000 0.269 63 H C 0.035 175.304 175.328 -0.099 0.000 0.980 63 H CA -0.252 55.230 56.048 -0.943 0.000 1.152 63 H CB -0.193 28.950 29.762 -1.032 0.000 1.407 63 H HN 0.165 nan 8.280 nan 0.000 0.564 64 V N 2.482 122.426 119.914 0.050 0.000 2.326 64 V HA 0.028 4.149 4.120 0.001 0.000 0.249 64 V C 0.388 176.545 176.094 0.106 0.000 1.114 64 V CA -0.448 61.861 62.300 0.016 0.000 1.028 64 V CB 0.174 31.852 31.823 -0.243 0.000 1.170 64 V HN -0.028 nan 8.190 nan 0.000 0.494 65 V N 5.370 125.412 119.914 0.213 0.000 2.458 65 V HA 0.187 4.308 4.120 0.001 0.000 0.287 65 V C 1.226 177.383 176.094 0.106 0.000 1.009 65 V CA 0.068 62.401 62.300 0.055 0.000 1.091 65 V CB 0.481 32.179 31.823 -0.209 0.000 0.960 65 V HN 0.950 nan 8.190 nan 0.000 0.476 66 A N 4.711 127.578 122.820 0.079 0.000 2.587 66 A HA 0.160 4.481 4.320 0.001 0.000 0.233 66 A C 1.726 179.337 177.584 0.044 0.000 1.049 66 A CA 0.583 52.662 52.037 0.069 0.000 0.754 66 A CB 0.041 19.073 19.000 0.053 0.000 0.977 66 A HN 1.156 nan 8.150 nan 0.000 0.509 67 T N -0.472 114.109 114.554 0.045 0.000 2.833 67 T HA -0.190 4.160 4.350 0.001 0.000 0.269 67 T C 1.241 175.932 174.700 -0.015 0.000 1.054 67 T CA 1.921 64.003 62.100 -0.031 0.000 1.135 67 T CB -0.412 68.446 68.868 -0.017 0.000 0.869 67 T HN 0.734 nan 8.240 nan 0.000 0.466 68 D N 1.021 121.432 120.400 0.019 0.000 2.144 68 D HA -0.081 4.560 4.640 0.001 0.000 0.199 68 D C 2.136 178.472 176.300 0.060 0.000 0.984 68 D CA 1.423 55.446 54.000 0.039 0.000 0.834 68 D CB -0.352 40.472 40.800 0.041 0.000 0.955 68 D HN 0.397 nan 8.370 nan 0.000 0.465 69 T N -0.290 114.304 114.554 0.068 0.000 2.821 69 T HA -0.129 4.222 4.350 0.001 0.000 0.267 69 T C 1.855 176.635 174.700 0.133 0.000 1.046 69 T CA 0.961 63.127 62.100 0.111 0.000 1.139 69 T CB -0.188 68.767 68.868 0.145 0.000 0.871 69 T HN 0.273 nan 8.240 nan 0.000 0.454 70 Q N 0.674 120.514 119.800 0.066 0.000 2.084 70 Q HA -0.098 4.243 4.340 0.001 0.000 0.202 70 Q C 2.411 178.443 176.000 0.054 0.000 0.978 70 Q CA 1.170 57.007 55.803 0.057 0.000 0.844 70 Q CB -0.156 28.438 28.738 -0.240 0.000 0.898 70 Q HN 0.428 nan 8.270 nan 0.000 0.426 71 K N 0.763 121.174 120.400 0.019 0.000 2.026 71 K HA -0.185 4.136 4.320 0.001 0.000 0.208 71 K C 1.643 178.286 176.600 0.070 0.000 1.048 71 K CA 1.428 57.726 56.287 0.019 0.000 0.929 71 K CB 0.021 32.566 32.500 0.074 0.000 0.713 71 K HN 0.130 nan 8.250 nan 0.000 0.439 72 N N 0.404 119.177 118.700 0.122 0.000 2.149 72 N HA -0.126 4.615 4.740 0.001 0.000 0.188 72 N C 1.674 177.218 175.510 0.056 0.000 1.019 72 N CA 1.831 54.973 53.050 0.153 0.000 0.857 72 N CB -0.742 37.811 38.487 0.111 0.000 0.997 72 N HN 0.275 nan 8.380 nan 0.000 0.426 73 T N 0.828 115.353 114.554 -0.048 0.000 2.788 73 T HA -0.042 4.309 4.350 0.001 0.000 0.268 73 T C 2.165 176.602 174.700 -0.439 0.000 1.044 73 T CA 0.661 62.552 62.100 -0.348 0.000 1.139 73 T CB -0.276 68.355 68.868 -0.395 0.000 0.867 73 T HN -0.015 nan 8.240 nan 0.000 0.454 74 V N 0.358 120.132 119.914 -0.234 0.000 2.295 74 V HA -0.185 3.936 4.120 0.001 0.000 0.246 74 V C 2.145 178.230 176.094 -0.016 0.000 1.049 74 V CA 1.622 63.818 62.300 -0.173 0.000 1.024 74 V CB -0.721 30.952 31.823 -0.251 0.000 0.648 74 V HN 0.469 nan 8.190 nan 0.000 0.447 75 Y N 0.483 120.838 120.300 0.092 0.000 2.242 75 Y HA -0.068 4.483 4.550 0.001 0.000 0.291 75 Y C 2.492 178.466 175.900 0.123 0.000 1.137 75 Y CA 1.013 59.176 58.100 0.105 0.000 1.181 75 Y CB -1.080 37.417 38.460 0.061 0.000 0.989 75 Y HN 0.183 nan 8.280 nan 0.000 0.527 76 A N -0.287 122.668 122.820 0.224 0.000 1.902 76 A HA -0.166 4.155 4.320 0.001 0.000 0.217 76 A C 2.181 179.970 177.584 0.341 0.000 1.181 76 A CA 1.377 53.539 52.037 0.208 0.000 0.623 76 A CB -1.324 17.747 19.000 0.118 0.000 0.818 76 A HN 0.508 nan 8.150 nan 0.000 0.443 77 F N -0.144 119.842 119.950 0.059 0.000 2.234 77 F HA -0.132 4.396 4.527 0.001 0.000 0.299 77 F C 2.819 178.790 175.800 0.284 0.000 1.087 77 F CA 0.255 58.307 58.000 0.086 0.000 1.340 77 F CB -0.043 38.919 39.000 -0.063 0.000 1.031 77 F HN 0.332 nan 8.300 nan 0.000 0.500 78 A N 0.488 123.618 122.820 0.517 0.000 1.972 78 A HA -0.262 4.059 4.320 0.001 0.000 0.219 78 A C 1.978 179.728 177.584 0.278 0.000 1.169 78 A CA 1.681 53.935 52.037 0.362 0.000 0.635 78 A CB -0.672 18.460 19.000 0.219 0.000 0.810 78 A HN 0.272 nan 8.150 nan 0.000 0.446 79 R N 0.831 121.465 120.500 0.223 0.000 2.127 79 R HA -0.143 4.198 4.340 0.001 0.000 0.238 79 R C 0.813 177.169 176.300 0.092 0.000 1.134 79 R CA 2.061 58.240 56.100 0.131 0.000 0.975 79 R CB -0.573 29.796 30.300 0.114 0.000 0.865 79 R HN 0.501 nan 8.270 nan 0.000 0.447 80 D N -0.262 120.207 120.400 0.115 0.000 2.363 80 D HA 0.133 4.774 4.640 0.001 0.000 0.220 80 D C 0.636 176.973 176.300 0.062 0.000 0.994 80 D CA 1.185 55.220 54.000 0.058 0.000 0.890 80 D CB -0.012 40.797 40.800 0.015 0.000 0.906 80 D HN 0.450 nan 8.370 nan 0.000 0.530 81 G N 1.199 110.069 108.800 0.115 0.000 2.787 81 G HA2 -0.057 3.904 3.960 0.001 0.000 0.685 81 G HA3 -0.057 3.904 3.960 0.001 0.000 0.685 81 G C -0.625 174.373 174.900 0.163 0.000 1.437 81 G CA -0.468 44.632 45.100 -0.000 0.000 0.872 81 G HN 0.219 nan 8.290 nan 0.000 0.566 82 F N -2.311 117.611 119.950 -0.047 0.000 2.615 82 F HA 0.825 5.353 4.527 0.001 0.000 0.312 82 F C 0.781 176.572 175.800 -0.016 0.000 1.119 82 F CA -0.477 57.522 58.000 -0.003 0.000 0.979 82 F CB 0.820 39.846 39.000 0.044 0.000 1.266 82 F HN 1.180 nan 8.300 nan 0.000 0.444 83 A N 1.287 124.176 122.820 0.115 0.000 1.873 83 A HA 0.282 4.602 4.320 0.001 0.000 0.215 83 A C 1.009 178.656 177.584 0.106 0.000 1.186 83 A CA 2.025 54.098 52.037 0.060 0.000 0.616 83 A CB -0.802 18.252 19.000 0.090 0.000 0.823 83 A HN 1.131 nan 8.150 nan 0.000 0.442 84 T N -6.502 108.182 114.554 0.217 0.000 2.841 84 T HA 0.453 4.804 4.350 0.001 0.000 0.296 84 T C 0.627 175.471 174.700 0.240 0.000 1.166 84 T CA 0.224 62.446 62.100 0.203 0.000 1.007 84 T CB 1.135 70.116 68.868 0.187 0.000 1.253 84 T HN -0.025 nan 8.240 nan 0.000 0.511 85 T N 0.910 115.534 114.554 0.116 0.000 2.746 85 T HA -0.079 4.272 4.350 0.001 0.000 0.267 85 T C 1.628 176.281 174.700 -0.078 0.000 1.039 85 T CA 2.018 64.130 62.100 0.020 0.000 1.142 85 T CB -0.432 68.391 68.868 -0.075 0.000 0.866 85 T HN 0.771 nan 8.240 nan 0.000 0.444 86 E N 1.060 121.102 120.200 -0.264 0.000 2.077 86 E HA -0.108 4.242 4.350 0.001 0.000 0.193 86 E C 2.246 178.644 176.600 -0.337 0.000 0.989 86 E CA 1.032 57.124 56.400 -0.513 0.000 0.800 86 E CB -0.151 28.703 29.700 -1.411 0.000 0.746 86 E HN 0.535 nan 8.360 nan 0.000 0.452 87 E N -0.592 119.507 120.200 -0.169 0.000 2.150 87 E HA -0.148 4.203 4.350 0.001 0.000 0.193 87 E C 1.522 178.133 176.600 0.019 0.000 0.985 87 E CA 0.606 57.004 56.400 -0.004 0.000 0.814 87 E CB -0.109 29.666 29.700 0.125 0.000 0.752 87 E HN 0.193 nan 8.360 nan 0.000 0.466 88 F N 0.841 120.701 119.950 -0.150 0.000 2.113 88 F HA -0.117 4.411 4.527 0.001 0.000 0.297 88 F C 1.652 177.306 175.800 -0.243 0.000 1.103 88 F CA 1.227 59.061 58.000 -0.276 0.000 1.248 88 F CB -0.153 38.445 39.000 -0.671 0.000 0.999 88 F HN -0.050 nan 8.300 nan 0.000 0.475 89 L N -0.465 120.617 121.223 -0.236 0.000 2.083 89 L HA -0.233 4.108 4.340 0.001 0.000 0.209 89 L C 2.509 179.166 176.870 -0.354 0.000 1.083 89 L CA 1.048 55.708 54.840 -0.299 0.000 0.752 89 L CB -0.849 41.134 42.059 -0.126 0.000 0.899 89 L HN 0.210 nan 8.230 nan 0.000 0.433 90 L N -0.425 120.645 121.223 -0.255 0.000 2.046 90 L HA -0.231 4.110 4.340 0.001 0.000 0.208 90 L C 2.894 179.595 176.870 -0.282 0.000 1.077 90 L CA 1.275 55.978 54.840 -0.228 0.000 0.747 90 L CB -0.468 41.518 42.059 -0.123 0.000 0.896 90 L HN 0.251 nan 8.230 nan 0.000 0.432 91 R N 0.398 120.735 120.500 -0.273 0.000 2.073 91 R HA -0.180 4.161 4.340 0.001 0.000 0.234 91 R C 2.354 178.506 176.300 -0.247 0.000 1.134 91 R CA 1.468 57.405 56.100 -0.271 0.000 0.952 91 R CB -0.255 29.862 30.300 -0.304 0.000 0.850 91 R HN 0.280 nan 8.270 nan 0.000 0.433 92 L N -0.387 120.608 121.223 -0.380 0.000 2.012 92 L HA -0.124 4.216 4.340 0.001 0.000 0.210 92 L C 2.627 179.068 176.870 -0.715 0.000 1.073 92 L CA 1.595 56.158 54.840 -0.462 0.000 0.748 92 L CB -0.857 40.833 42.059 -0.615 0.000 0.891 92 L HN 0.468 nan 8.230 nan 0.000 0.431 93 G N -0.040 108.051 108.800 -1.182 0.000 2.446 93 G HA2 -0.260 3.701 3.960 0.001 0.000 0.217 93 G HA3 -0.260 3.701 3.960 0.001 0.000 0.217 93 G C 1.666 176.172 174.900 -0.657 0.000 1.168 93 G CA 0.759 44.861 45.100 -1.663 0.000 0.771 93 G HN 0.314 nan 8.290 nan 0.000 0.551 94 K N -0.480 119.688 120.400 -0.386 0.000 2.097 94 K HA -0.109 4.212 4.320 0.001 0.000 0.206 94 K C 2.214 178.715 176.600 -0.165 0.000 1.049 94 K CA 1.294 57.459 56.287 -0.203 0.000 0.933 94 K CB -0.279 32.125 32.500 -0.160 0.000 0.717 94 K HN 0.516 nan 8.250 nan 0.000 0.442 95 H N 0.266 119.172 119.070 -0.274 0.000 2.290 95 H HA -0.141 4.415 4.556 0.001 0.000 0.298 95 H C 1.642 176.803 175.328 -0.279 0.000 1.087 95 H CA 1.964 57.839 56.048 -0.288 0.000 1.291 95 H CB -0.184 29.395 29.762 -0.305 0.000 1.369 95 H HN 0.076 nan 8.280 nan 0.000 0.492 96 F N 0.364 120.224 119.950 -0.150 0.000 2.163 96 F HA -0.109 4.418 4.527 0.001 0.000 0.297 96 F C 2.971 178.809 175.800 0.064 0.000 1.094 96 F CA 1.651 59.669 58.000 0.030 0.000 1.290 96 F CB -1.086 38.084 39.000 0.284 0.000 1.017 96 F HN 0.414 nan 8.300 nan 0.000 0.483 97 T N -2.170 112.498 114.554 0.190 0.000 2.821 97 T HA -0.151 4.200 4.350 0.001 0.000 0.267 97 T C 1.613 176.292 174.700 -0.035 0.000 1.046 97 T CA 1.551 63.720 62.100 0.116 0.000 1.139 97 T CB -0.466 68.471 68.868 0.115 0.000 0.871 97 T HN 0.341 nan 8.240 nan 0.000 0.454 98 E N 0.744 120.872 120.200 -0.121 0.000 2.385 98 E HA 0.197 4.548 4.350 0.001 0.000 0.194 98 E C 2.274 178.687 176.600 -0.312 0.000 1.013 98 E CA 0.349 56.641 56.400 -0.181 0.000 0.866 98 E CB -0.154 29.452 29.700 -0.158 0.000 0.832 98 E HN 0.680 nan 8.360 nan 0.000 0.500 99 G N 0.212 108.725 108.800 -0.477 0.000 2.777 99 G HA2 0.017 3.977 3.960 0.001 0.000 0.211 99 G HA3 0.017 3.977 3.960 0.001 0.000 0.211 99 G C 0.057 174.221 174.900 -1.227 0.000 1.149 99 G CA -0.008 44.573 45.100 -0.866 0.000 0.785 99 G HN 0.002 nan 8.290 nan 0.000 0.536 100 F N 0.331 120.019 119.950 -0.436 0.000 2.562 100 F HA 0.357 4.885 4.527 0.001 0.000 0.319 100 F C 0.181 175.532 175.800 -0.748 0.000 1.154 100 F CA -1.374 56.144 58.000 -0.803 0.000 0.931 100 F CB 1.907 40.301 39.000 -1.011 0.000 1.198 100 F HN -0.161 nan 8.300 nan 0.000 0.444 101 D N 1.770 121.851 120.400 -0.532 0.000 2.182 101 D HA -0.193 4.448 4.640 0.001 0.000 0.201 101 D C 1.823 178.026 176.300 -0.162 0.000 0.986 101 D CA 1.693 55.541 54.000 -0.252 0.000 0.847 101 D CB -0.101 40.639 40.800 -0.101 0.000 0.942 101 D HN 0.774 nan 8.370 nan 0.000 0.467 102 W N 0.725 121.970 121.300 -0.093 0.000 2.905 102 W HA 0.213 4.874 4.660 0.001 0.000 0.251 102 W C 0.226 176.641 176.519 -0.175 0.000 1.305 102 W CA -0.299 56.921 57.345 -0.207 0.000 1.465 102 W CB -0.551 28.616 29.460 -0.489 0.000 1.122 102 W HN -0.350 nan 8.180 nan 0.000 0.659 103 V N 3.460 123.256 119.914 -0.196 0.000 2.353 103 V HA 0.100 4.221 4.120 0.001 0.000 0.264 103 V C 1.306 177.430 176.094 0.049 0.000 1.049 103 V CA 0.649 62.968 62.300 0.032 0.000 0.896 103 V CB 0.529 32.428 31.823 0.127 0.000 1.025 103 V HN 0.334 nan 8.190 nan 0.000 0.475 104 T N 0.916 115.512 114.554 0.070 0.000 3.044 104 T HA 0.488 4.839 4.350 0.001 0.000 0.250 104 T C 0.790 175.557 174.700 0.112 0.000 1.081 104 T CA 0.497 62.636 62.100 0.066 0.000 1.040 104 T CB 0.566 69.460 68.868 0.043 0.000 0.962 104 T HN 0.945 nan 8.240 nan 0.000 0.506 105 G N -1.100 107.801 108.800 0.168 0.000 2.364 105 G HA2 0.585 4.546 3.960 0.001 0.000 0.286 105 G HA3 0.585 4.546 3.960 0.001 0.000 0.286 105 G C -0.563 174.458 174.900 0.202 0.000 1.241 105 G CA -0.110 45.123 45.100 0.221 0.000 0.887 105 G HN 0.948 nan 8.290 nan 0.000 0.484 106 G N -1.299 107.517 108.800 0.027 0.000 2.333 106 G HA2 0.600 4.561 3.960 0.001 0.000 0.288 106 G HA3 0.600 4.561 3.960 0.001 0.000 0.288 106 G C -1.749 172.731 174.900 -0.699 0.000 1.286 106 G CA -0.021 44.764 45.100 -0.525 0.000 0.865 106 G HN 0.885 nan 8.290 nan 0.000 0.506 107 R N -0.150 119.666 120.500 -1.140 0.000 2.510 107 R HA 0.453 4.794 4.340 0.001 0.000 0.294 107 R C -1.689 174.106 176.300 -0.841 0.000 1.056 107 R CA -0.755 54.950 56.100 -0.659 0.000 0.918 107 R CB 1.114 31.187 30.300 -0.378 0.000 1.187 107 R HN 0.537 nan 8.270 nan 0.000 0.437 108 W N 3.547 124.784 121.300 -0.104 0.000 2.587 108 W HA 0.690 5.351 4.660 0.001 0.000 0.324 108 W C -0.568 175.874 176.519 -0.129 0.000 1.040 108 W CA -0.781 56.493 57.345 -0.120 0.000 1.222 108 W CB 2.220 31.614 29.460 -0.111 0.000 1.381 108 W HN 0.629 nan 8.180 nan 0.000 0.483 109 A N 1.927 124.758 122.820 0.019 0.000 2.527 109 A HA 1.019 5.340 4.320 0.001 0.000 0.293 109 A C -1.437 176.117 177.584 -0.050 0.000 1.117 109 A CA -0.616 51.396 52.037 -0.041 0.000 0.723 109 A CB 1.909 20.857 19.000 -0.086 0.000 1.313 109 A HN 0.797 nan 8.150 nan 0.000 0.411 110 A N 0.158 122.922 122.820 -0.092 0.000 2.604 110 A HA 0.699 5.020 4.320 0.001 0.000 0.295 110 A C -1.304 176.157 177.584 -0.205 0.000 1.067 110 A CA -0.451 51.510 52.037 -0.126 0.000 0.683 110 A CB 1.155 20.091 19.000 -0.106 0.000 1.281 110 A HN 0.785 nan 8.150 nan 0.000 0.407 111 Q N 0.517 120.138 119.800 -0.299 0.000 2.312 111 Q HA 0.542 4.883 4.340 0.001 0.000 0.263 111 Q C -0.827 174.703 176.000 -0.783 0.000 0.995 111 Q CA -0.485 55.026 55.803 -0.486 0.000 0.853 111 Q CB 2.386 30.835 28.738 -0.482 0.000 1.300 111 Q HN 0.702 nan 8.270 nan 0.000 0.448 112 Q N 2.765 122.078 119.800 -0.813 0.000 2.331 112 Q HA 0.424 4.765 4.340 0.001 0.000 0.267 112 Q C -1.592 173.759 176.000 -1.082 0.000 1.006 112 Q CA -0.443 54.857 55.803 -0.838 0.000 0.818 112 Q CB 0.907 29.276 28.738 -0.614 0.000 1.276 112 Q HN 0.507 nan 8.270 nan 0.000 0.450 113 F N 3.217 122.922 119.950 -0.408 0.000 2.421 113 F HA 0.454 4.981 4.527 0.001 0.000 0.337 113 F C -0.336 175.208 175.800 -0.427 0.000 1.105 113 F CA -0.824 56.929 58.000 -0.411 0.000 1.049 113 F CB 0.911 39.798 39.000 -0.187 0.000 1.139 113 F HN 0.440 nan 8.300 nan 0.000 0.479 114 F N 0.983 120.979 119.950 0.075 0.000 2.379 114 F HA 0.427 4.955 4.527 0.001 0.000 0.332 114 F C -0.650 175.090 175.800 -0.100 0.000 1.096 114 F CA -0.727 57.307 58.000 0.056 0.000 1.105 114 F CB 0.969 39.999 39.000 0.050 0.000 1.189 114 F HN 0.369 nan 8.300 nan 0.000 0.515 115 W N 1.545 123.006 121.300 0.268 0.000 2.915 115 W HA 0.415 5.076 4.660 0.001 0.000 0.337 115 W C -1.133 175.523 176.519 0.229 0.000 1.102 115 W CA -0.601 56.857 57.345 0.188 0.000 1.224 115 W CB 1.474 30.966 29.460 0.052 0.000 1.416 115 W HN 0.281 nan 8.180 nan 0.000 0.503 116 D N 1.519 122.199 120.400 0.467 0.000 2.340 116 D HA 0.404 5.045 4.640 0.001 0.000 0.240 116 D C -0.127 176.422 176.300 0.414 0.000 1.001 116 D CA -0.898 53.316 54.000 0.355 0.000 0.888 116 D CB 1.642 42.566 40.800 0.207 0.000 1.310 116 D HN 0.135 nan 8.370 nan 0.000 0.474 117 R N 0.604 121.279 120.500 0.292 0.000 2.582 117 R HA 0.397 4.738 4.340 0.001 0.000 0.271 117 R C 0.139 176.469 176.300 0.049 0.000 1.078 117 R CA -0.365 55.793 56.100 0.096 0.000 1.127 117 R CB 0.894 31.201 30.300 0.011 0.000 1.038 117 R HN 0.329 nan 8.270 nan 0.000 0.500 118 I N 3.212 123.759 120.570 -0.038 0.000 2.312 118 I HA 0.013 4.183 4.170 0.001 0.000 0.291 118 I C -0.078 176.035 176.117 -0.006 0.000 1.031 118 I CA -0.171 61.122 61.300 -0.011 0.000 1.293 118 I CB 0.752 38.721 38.000 -0.052 0.000 1.403 118 I HN 0.702 nan 8.210 nan 0.000 0.484 119 N N 4.275 122.980 118.700 0.008 0.000 2.716 119 N HA -0.262 4.479 4.740 0.001 0.000 0.250 119 N C 0.229 175.733 175.510 -0.010 0.000 1.033 119 N CA 1.231 54.283 53.050 0.003 0.000 0.727 119 N CB -1.081 37.408 38.487 0.004 0.000 0.950 119 N HN 0.817 nan 8.380 nan 0.000 0.541 120 D N -2.232 118.162 120.400 -0.009 0.000 2.911 120 D HA -0.286 4.355 4.640 0.001 0.000 0.227 120 D C -0.240 176.017 176.300 -0.073 0.000 1.164 120 D CA 1.116 55.100 54.000 -0.026 0.000 0.782 120 D CB -0.908 39.877 40.800 -0.025 0.000 1.094 120 D HN 0.671 nan 8.370 nan 0.000 0.425 121 H N 0.341 119.289 119.070 -0.203 0.000 2.871 121 H HA 0.040 4.597 4.556 0.001 0.000 0.355 121 H C 0.926 176.028 175.328 -0.377 0.000 1.092 121 H CA 0.891 56.756 56.048 -0.305 0.000 1.420 121 H CB 0.945 30.480 29.762 -0.378 0.000 1.400 121 H HN 0.084 nan 8.280 nan 0.000 0.604 122 D N 1.105 121.277 120.400 -0.381 0.000 2.178 122 D HA -0.126 4.514 4.640 0.001 0.000 0.202 122 D C 1.041 177.285 176.300 -0.094 0.000 0.974 122 D CA 1.422 55.309 54.000 -0.188 0.000 0.841 122 D CB 0.084 40.772 40.800 -0.188 0.000 0.953 122 D HN 0.744 nan 8.370 nan 0.000 0.478 123 H N -2.582 116.496 119.070 0.014 0.000 3.038 123 H HA 0.667 5.223 4.556 0.001 0.000 0.238 123 H C -0.889 174.182 175.328 -0.428 0.000 1.246 123 H CA -0.487 55.431 56.048 -0.216 0.000 0.966 123 H CB -0.232 29.358 29.762 -0.287 0.000 2.394 123 H HN -0.060 nan 8.280 nan 0.000 0.633 124 A N 1.284 123.526 122.820 -0.964 0.000 2.359 124 A HA 0.651 4.972 4.320 0.001 0.000 0.303 124 A C -1.657 175.465 177.584 -0.770 0.000 1.066 124 A CA -0.480 51.115 52.037 -0.737 0.000 0.730 124 A CB 1.294 19.716 19.000 -0.963 0.000 1.211 124 A HN 0.206 nan 8.150 nan 0.000 0.439 125 F N 0.572 120.533 119.950 0.018 0.000 2.650 125 F HA 0.776 5.304 4.527 0.001 0.000 0.320 125 F C 0.559 176.571 175.800 0.353 0.000 1.091 125 F CA -0.553 57.559 58.000 0.186 0.000 0.962 125 F CB 2.301 41.430 39.000 0.215 0.000 1.363 125 F HN 0.608 nan 8.300 nan 0.000 0.482 126 S N 0.580 116.655 115.700 0.625 0.000 2.548 126 S HA 0.631 5.102 4.470 0.001 0.000 0.286 126 S C -1.045 173.679 174.600 0.207 0.000 1.098 126 S CA -1.097 57.346 58.200 0.405 0.000 0.930 126 S CB 2.192 65.504 63.200 0.188 0.000 1.070 126 S HN 0.592 nan 8.310 nan 0.000 0.480 127 R N 1.691 122.016 120.500 -0.291 0.000 2.438 127 R HA 0.243 4.584 4.340 0.001 0.000 0.287 127 R C -0.547 175.592 176.300 -0.268 0.000 1.077 127 R CA -0.210 55.464 56.100 -0.709 0.000 1.034 127 R CB 0.398 30.113 30.300 -0.974 0.000 0.993 127 R HN 0.791 nan 8.270 nan 0.000 0.459 128 N N 2.653 121.246 118.700 -0.178 0.000 2.527 128 N HA 0.069 4.810 4.740 0.001 0.000 0.236 128 N C -0.348 175.158 175.510 -0.007 0.000 0.999 128 N CA -0.097 52.943 53.050 -0.017 0.000 0.935 128 N CB 0.706 39.246 38.487 0.088 0.000 1.132 128 N HN 0.393 nan 8.380 nan 0.000 0.511 129 K N 1.223 121.601 120.400 -0.037 0.000 2.387 129 K HA 0.156 4.477 4.320 0.001 0.000 0.198 129 K C 0.727 177.345 176.600 0.030 0.000 1.022 129 K CA -0.026 56.248 56.287 -0.022 0.000 1.128 129 K CB 0.412 32.868 32.500 -0.073 0.000 0.853 129 K HN 0.348 nan 8.250 nan 0.000 0.523 130 S N 1.595 117.324 115.700 0.049 0.000 2.555 130 S HA -0.095 4.376 4.470 0.001 0.000 0.230 130 S C 0.282 174.929 174.600 0.079 0.000 0.978 130 S CA 0.681 58.909 58.200 0.046 0.000 0.934 130 S CB -0.291 62.927 63.200 0.030 0.000 0.766 130 S HN 0.528 nan 8.310 nan 0.000 0.533 131 E N -1.326 118.966 120.200 0.153 0.000 2.409 131 E HA 0.526 4.877 4.350 0.001 0.000 0.280 131 E C -1.938 174.830 176.600 0.280 0.000 1.079 131 E CA -0.953 55.569 56.400 0.204 0.000 0.840 131 E CB 1.201 31.046 29.700 0.242 0.000 1.309 131 E HN -0.115 nan 8.360 nan 0.000 0.447 132 V N 1.046 121.099 119.914 0.231 0.000 2.638 132 V HA 0.502 4.623 4.120 0.001 0.000 0.306 132 V C -0.395 175.769 176.094 0.117 0.000 1.052 132 V CA -0.787 61.586 62.300 0.121 0.000 0.885 132 V CB 1.763 33.642 31.823 0.094 0.000 0.999 132 V HN 0.696 nan 8.190 nan 0.000 0.424 133 R N 2.681 123.149 120.500 -0.053 0.000 2.428 133 R HA 0.733 5.074 4.340 0.001 0.000 0.294 133 R C -0.233 175.964 176.300 -0.171 0.000 1.000 133 R CA -0.081 56.006 56.100 -0.021 0.000 0.960 133 R CB 1.535 31.671 30.300 -0.273 0.000 1.076 133 R HN 0.898 nan 8.270 nan 0.000 0.475 134 T N 0.205 114.699 114.554 -0.101 0.000 2.916 134 T HA 0.836 5.187 4.350 0.001 0.000 0.292 134 T C -0.916 173.674 174.700 -0.183 0.000 1.055 134 T CA -0.871 61.133 62.100 -0.161 0.000 1.009 134 T CB 1.999 70.789 68.868 -0.129 0.000 1.118 134 T HN 0.681 nan 8.240 nan 0.000 0.497 135 A N 1.127 123.838 122.820 -0.182 0.000 2.517 135 A HA 0.733 5.054 4.320 0.001 0.000 0.297 135 A C -1.322 176.168 177.584 -0.157 0.000 1.050 135 A CA -0.765 51.162 52.037 -0.183 0.000 0.694 135 A CB 1.789 20.683 19.000 -0.177 0.000 1.277 135 A HN 1.011 nan 8.150 nan 0.000 0.400 136 V N 2.426 122.239 119.914 -0.168 0.000 2.623 136 V HA 0.603 4.723 4.120 0.001 0.000 0.304 136 V C -1.056 174.973 176.094 -0.108 0.000 1.054 136 V CA -0.448 61.771 62.300 -0.136 0.000 0.882 136 V CB 1.568 33.282 31.823 -0.182 0.000 1.002 136 V HN 0.971 nan 8.190 nan 0.000 0.424 137 L N 3.916 125.132 121.223 -0.011 0.000 2.341 137 L HA 0.771 5.112 4.340 0.001 0.000 0.278 137 L C -0.501 176.451 176.870 0.138 0.000 1.005 137 L CA 0.094 54.968 54.840 0.057 0.000 0.818 137 L CB 1.777 43.899 42.059 0.105 0.000 1.259 137 L HN 0.815 nan 8.230 nan 0.000 0.418 138 E N 4.597 124.854 120.200 0.095 0.000 2.224 138 E HA 0.551 4.901 4.350 0.001 0.000 0.265 138 E C -1.527 175.183 176.600 0.183 0.000 0.878 138 E CA -0.535 55.933 56.400 0.113 0.000 0.759 138 E CB 1.527 31.237 29.700 0.017 0.000 1.164 138 E HN 0.700 nan 8.360 nan 0.000 0.414 139 I N 2.787 123.523 120.570 0.277 0.000 2.404 139 I HA 0.278 4.448 4.170 0.001 0.000 0.293 139 I C -0.427 175.792 176.117 0.169 0.000 0.992 139 I CA -0.599 60.845 61.300 0.239 0.000 1.149 139 I CB 2.040 40.232 38.000 0.319 0.000 1.315 139 I HN 0.339 nan 8.210 nan 0.000 0.446 140 S N 4.563 120.333 115.700 0.117 0.000 2.524 140 S HA 0.618 5.089 4.470 0.001 0.000 0.227 140 S C 0.281 174.919 174.600 0.064 0.000 1.304 140 S CA 0.277 58.525 58.200 0.080 0.000 1.185 140 S CB 0.349 63.582 63.200 0.055 0.000 1.104 140 S HN 1.119 nan 8.310 nan 0.000 0.475 141 G N 3.708 112.546 108.800 0.064 0.000 2.574 141 G HA2 -0.357 3.603 3.960 0.001 0.000 0.301 141 G HA3 -0.357 3.603 3.960 0.001 0.000 0.301 141 G C 1.245 176.169 174.900 0.040 0.000 1.166 141 G CA 0.807 45.932 45.100 0.043 0.000 0.971 141 G HN 1.393 nan 8.290 nan 0.000 0.542 142 S N 0.755 116.474 115.700 0.031 0.000 2.470 142 S HA 0.126 4.596 4.470 0.001 0.000 0.225 142 S C 0.964 175.587 174.600 0.040 0.000 1.006 142 S CA 1.408 59.624 58.200 0.027 0.000 0.934 142 S CB -0.168 63.044 63.200 0.020 0.000 0.778 142 S HN 0.632 nan 8.310 nan 0.000 0.517 143 E N 1.296 121.527 120.200 0.052 0.000 2.316 143 E HA 0.153 4.504 4.350 0.001 0.000 0.275 143 E C -0.956 175.697 176.600 0.088 0.000 1.029 143 E CA -0.053 56.390 56.400 0.072 0.000 0.871 143 E CB 0.501 30.248 29.700 0.078 0.000 1.022 143 E HN 0.457 nan 8.360 nan 0.000 0.418 144 Q N 2.087 121.940 119.800 0.088 0.000 2.339 144 Q HA 0.499 4.840 4.340 0.001 0.000 0.268 144 Q C -1.286 174.768 176.000 0.091 0.000 1.027 144 Q CA -0.598 55.256 55.803 0.086 0.000 0.759 144 Q CB 2.108 30.882 28.738 0.060 0.000 1.244 144 Q HN 0.501 nan 8.270 nan 0.000 0.464 145 A N 3.955 126.821 122.820 0.077 0.000 2.318 145 A HA 0.757 5.078 4.320 0.001 0.000 0.324 145 A C -0.742 176.809 177.584 -0.055 0.000 1.170 145 A CA -0.521 51.511 52.037 -0.008 0.000 0.810 145 A CB 0.647 19.591 19.000 -0.093 0.000 1.198 145 A HN 0.762 nan 8.150 nan 0.000 0.484 146 I N 2.425 122.979 120.570 -0.027 0.000 2.465 146 I HA 0.427 4.598 4.170 0.001 0.000 0.291 146 I C -0.950 175.100 176.117 -0.111 0.000 1.014 146 I CA -0.884 60.411 61.300 -0.007 0.000 1.093 146 I CB 2.228 40.338 38.000 0.184 0.000 1.267 146 I HN 0.294 nan 8.210 nan 0.000 0.431 147 V N 5.451 125.208 119.914 -0.262 0.000 2.407 147 V HA 0.652 4.773 4.120 0.001 0.000 0.291 147 V C 0.202 176.022 176.094 -0.457 0.000 1.018 147 V CA -0.412 61.624 62.300 -0.440 0.000 0.842 147 V CB 1.520 32.995 31.823 -0.579 0.000 0.996 147 V HN 0.848 nan 8.190 nan 0.000 0.426 148 A N 3.726 126.093 122.820 -0.755 0.000 2.281 148 A HA 1.044 5.365 4.320 0.001 0.000 0.329 148 A C 0.303 177.074 177.584 -1.355 0.000 1.122 148 A CA 0.074 51.631 52.037 -0.799 0.000 0.850 148 A CB 1.690 20.399 19.000 -0.486 0.000 1.207 148 A HN 1.292 nan 8.150 nan 0.000 0.495 149 G N -1.187 107.075 108.800 -0.897 0.000 2.559 149 G HA2 0.530 4.491 3.960 0.001 0.000 0.291 149 G HA3 0.530 4.491 3.960 0.001 0.000 0.291 149 G C -1.750 173.143 174.900 -0.012 0.000 1.424 149 G CA -0.257 44.433 45.100 -0.683 0.000 0.786 149 G HN 1.140 nan 8.290 nan 0.000 0.485 150 I N 0.073 120.743 120.570 0.167 0.000 2.686 150 I HA 0.704 4.874 4.170 0.001 0.000 0.295 150 I C -0.899 175.308 176.117 0.150 0.000 1.114 150 I CA -0.816 60.648 61.300 0.273 0.000 1.038 150 I CB 2.172 40.359 38.000 0.312 0.000 1.238 150 I HN 0.870 nan 8.210 nan 0.000 0.420 151 E N 4.441 124.718 120.200 0.128 0.000 2.433 151 E HA 0.557 4.908 4.350 0.001 0.000 0.278 151 E C 0.121 176.761 176.600 0.066 0.000 0.976 151 E CA -0.574 55.868 56.400 0.070 0.000 0.793 151 E CB 1.770 31.497 29.700 0.045 0.000 1.311 151 E HN 0.899 nan 8.360 nan 0.000 0.460 152 G N 0.418 109.233 108.800 0.025 0.000 2.155 152 G HA2 -0.271 3.690 3.960 0.001 0.000 0.257 152 G HA3 -0.271 3.690 3.960 0.001 0.000 0.257 152 G C -0.255 174.647 174.900 0.004 0.000 0.983 152 G CA 0.522 45.630 45.100 0.013 0.000 0.676 152 G HN 0.416 nan 8.290 nan 0.000 0.528 153 L N 2.666 123.885 121.223 -0.007 0.000 2.288 153 L HA 0.621 4.961 4.340 0.001 0.000 0.283 153 L C 0.548 177.356 176.870 -0.103 0.000 1.072 153 L CA -0.403 54.417 54.840 -0.033 0.000 0.862 153 L CB 0.411 42.459 42.059 -0.018 0.000 1.245 153 L HN 0.085 nan 8.230 nan 0.000 0.432 154 T N 4.753 119.246 114.554 -0.102 0.000 2.832 154 T HA 0.544 4.894 4.350 0.001 0.000 0.296 154 T C -0.043 174.547 174.700 -0.183 0.000 0.968 154 T CA -0.156 61.858 62.100 -0.144 0.000 1.107 154 T CB 0.872 69.680 68.868 -0.100 0.000 0.916 154 T HN 0.504 nan 8.240 nan 0.000 0.517 155 V N 2.070 121.808 119.914 -0.294 0.000 3.040 155 V HA 0.910 5.031 4.120 0.001 0.000 0.312 155 V C -0.900 175.056 176.094 -0.229 0.000 1.115 155 V CA -1.211 60.885 62.300 -0.340 0.000 0.998 155 V CB 2.065 33.441 31.823 -0.745 0.000 1.042 155 V HN 0.847 nan 8.190 nan 0.000 0.433 156 L N 1.228 122.448 121.223 -0.005 0.000 2.549 156 L HA 0.644 4.985 4.340 0.001 0.000 0.259 156 L C -1.192 175.755 176.870 0.127 0.000 0.934 156 L CA -0.509 54.357 54.840 0.044 0.000 0.865 156 L CB 2.214 44.187 42.059 -0.144 0.000 1.352 156 L HN 0.817 nan 8.230 nan 0.000 0.410 157 K N 2.223 122.655 120.400 0.054 0.000 2.323 157 K HA 0.325 4.646 4.320 0.001 0.000 0.259 157 K C 0.540 177.064 176.600 -0.127 0.000 0.947 157 K CA -0.191 56.058 56.287 -0.063 0.000 0.819 157 K CB 2.043 34.418 32.500 -0.208 0.000 1.109 157 K HN 0.763 nan 8.250 nan 0.000 0.429 158 S N 0.518 116.156 115.700 -0.104 0.000 2.489 158 S HA -0.035 4.436 4.470 0.001 0.000 0.228 158 S C 1.008 175.567 174.600 -0.069 0.000 0.995 158 S CA 0.501 58.629 58.200 -0.120 0.000 0.934 158 S CB 0.180 63.343 63.200 -0.061 0.000 0.771 158 S HN 0.643 nan 8.310 nan 0.000 0.522 159 T N -1.143 113.381 114.554 -0.050 0.000 2.665 159 T HA 0.524 4.875 4.350 0.001 0.000 0.303 159 T C -0.081 174.596 174.700 -0.038 0.000 1.334 159 T CA 0.273 62.366 62.100 -0.012 0.000 1.011 159 T CB 0.917 69.806 68.868 0.036 0.000 1.573 159 T HN 1.072 nan 8.240 nan 0.000 0.492 160 G N 1.031 109.833 108.800 0.003 0.000 2.212 160 G HA2 -0.005 3.956 3.960 0.001 0.000 0.255 160 G HA3 -0.005 3.956 3.960 0.001 0.000 0.255 160 G C -0.036 174.698 174.900 -0.277 0.000 1.062 160 G CA 0.769 45.856 45.100 -0.023 0.000 0.815 160 G HN 1.227 nan 8.290 nan 0.000 0.497 161 S N -0.454 115.114 115.700 -0.221 0.000 2.566 161 S HA 0.689 5.160 4.470 0.001 0.000 0.273 161 S C -0.516 174.029 174.600 -0.092 0.000 1.157 161 S CA 0.279 58.340 58.200 -0.232 0.000 0.938 161 S CB 1.337 64.436 63.200 -0.168 0.000 1.087 161 S HN 0.797 nan 8.310 nan 0.000 0.474 162 E N 2.619 122.779 120.200 -0.068 0.000 2.433 162 E HA 0.712 5.063 4.350 0.001 0.000 0.273 162 E C -1.734 174.955 176.600 0.148 0.000 0.950 162 E CA -1.030 55.428 56.400 0.096 0.000 0.796 162 E CB 1.645 31.465 29.700 0.200 0.000 1.330 162 E HN 0.366 nan 8.360 nan 0.000 0.455 163 F N 1.643 121.595 119.950 0.004 0.000 2.991 163 F HA 0.332 4.860 4.527 0.001 0.000 0.355 163 F C -1.808 174.129 175.800 0.229 0.000 1.262 163 F CA -0.126 57.871 58.000 -0.005 0.000 1.127 163 F CB 0.974 39.989 39.000 0.024 0.000 1.447 163 F HN 0.741 nan 8.300 nan 0.000 0.584 164 H N 1.679 120.686 119.070 -0.104 0.000 2.960 164 H HA 0.719 5.276 4.556 0.001 0.000 0.323 164 H C 0.485 175.650 175.328 -0.272 0.000 1.326 164 H CA -1.338 54.612 56.048 -0.163 0.000 1.124 164 H CB 1.407 31.119 29.762 -0.084 0.000 1.853 164 H HN 0.799 nan 8.280 nan 0.000 0.536 165 G N -0.587 108.078 108.800 -0.224 0.000 2.159 165 G HA2 -0.261 3.700 3.960 0.001 0.000 0.256 165 G HA3 -0.261 3.700 3.960 0.001 0.000 0.256 165 G C -0.056 174.711 174.900 -0.222 0.000 0.977 165 G CA 0.302 45.293 45.100 -0.180 0.000 0.652 165 G HN 0.818 nan 8.290 nan 0.000 0.531 166 F N 0.196 119.995 119.950 -0.251 0.000 2.380 166 F HA 0.752 5.280 4.527 0.001 0.000 0.325 166 F C -1.517 174.234 175.800 -0.082 0.000 1.136 166 F CA -3.358 54.528 58.000 -0.189 0.000 1.171 166 F CB -0.544 38.293 39.000 -0.272 0.000 1.230 166 F HN -0.040 nan 8.300 nan 0.000 0.554 167 P HA 0.263 nan 4.420 nan 0.000 0.271 167 P C -1.101 176.280 177.300 0.134 0.000 1.216 167 P CA -0.474 62.670 63.100 0.074 0.000 0.776 167 P CB 0.566 32.319 31.700 0.088 0.000 0.881 168 R N 2.324 122.850 120.500 0.044 0.000 2.346 168 R HA 0.193 4.534 4.340 0.001 0.000 0.309 168 R C 0.305 176.635 176.300 0.050 0.000 1.119 168 R CA -0.587 55.557 56.100 0.073 0.000 1.112 168 R CB 0.456 30.758 30.300 0.004 0.000 1.132 168 R HN 0.578 nan 8.270 nan 0.000 0.538 169 D N 1.996 122.440 120.400 0.074 0.000 2.447 169 D HA -0.032 4.609 4.640 0.001 0.000 0.265 169 D C 0.762 177.046 176.300 -0.027 0.000 1.250 169 D CA -0.540 53.476 54.000 0.027 0.000 1.046 169 D CB 0.853 41.688 40.800 0.058 0.000 1.095 169 D HN 0.331 nan 8.370 nan 0.000 0.555 170 K N -1.033 119.283 120.400 -0.141 0.000 2.442 170 K HA -0.158 4.162 4.320 0.001 0.000 0.198 170 K C 0.489 176.867 176.600 -0.370 0.000 1.044 170 K CA 1.077 57.188 56.287 -0.294 0.000 0.948 170 K CB -0.397 31.834 32.500 -0.448 0.000 0.762 170 K HN 0.334 nan 8.250 nan 0.000 0.472 171 Y N 1.239 121.562 120.300 0.039 0.000 2.612 171 Y HA 0.225 4.776 4.550 0.001 0.000 0.250 171 Y C -0.076 175.856 175.900 0.053 0.000 1.175 171 Y CA -0.590 57.533 58.100 0.038 0.000 1.205 171 Y CB 0.783 39.262 38.460 0.031 0.000 1.201 171 Y HN -0.122 nan 8.280 nan 0.000 0.532 172 T N 0.622 115.278 114.554 0.169 0.000 2.749 172 T HA 0.228 4.579 4.350 0.001 0.000 0.295 172 T C 1.180 175.972 174.700 0.152 0.000 0.936 172 T CA 0.305 62.510 62.100 0.175 0.000 1.060 172 T CB 1.003 69.993 68.868 0.204 0.000 0.904 172 T HN 0.428 nan 8.240 nan 0.000 0.500 173 T N 0.658 115.302 114.554 0.150 0.000 2.958 173 T HA 0.214 4.565 4.350 0.001 0.000 0.256 173 T C 0.593 175.385 174.700 0.154 0.000 0.983 173 T CA -0.493 61.682 62.100 0.126 0.000 0.924 173 T CB -0.082 68.841 68.868 0.092 0.000 1.136 173 T HN 0.316 nan 8.240 nan 0.000 0.506 174 L N 3.481 124.818 121.223 0.190 0.000 2.540 174 L HA 0.285 4.625 4.340 0.001 0.000 0.276 174 L C -0.108 176.977 176.870 0.358 0.000 1.212 174 L CA 0.364 55.338 54.840 0.223 0.000 0.893 174 L CB 0.214 42.348 42.059 0.125 0.000 1.138 174 L HN 0.182 nan 8.230 nan 0.000 0.491 175 Q N 3.963 123.941 119.800 0.296 0.000 2.227 175 Q HA 0.300 4.641 4.340 0.001 0.000 0.245 175 Q C -0.441 175.780 176.000 0.369 0.000 0.926 175 Q CA -0.426 55.538 55.803 0.269 0.000 0.895 175 Q CB 1.107 29.944 28.738 0.166 0.000 1.230 175 Q HN 0.639 nan 8.270 nan 0.000 0.450 176 E N 0.537 120.881 120.200 0.241 0.000 2.404 176 E HA 0.242 4.592 4.350 0.001 0.000 0.261 176 E C -0.377 176.363 176.600 0.233 0.000 1.074 176 E CA 0.232 56.774 56.400 0.238 0.000 0.917 176 E CB 0.836 30.547 29.700 0.018 0.000 0.965 176 E HN 0.348 nan 8.360 nan 0.000 0.433 177 T N -0.276 114.452 114.554 0.290 0.000 2.932 177 T HA 0.216 4.566 4.350 0.001 0.000 0.318 177 T C 0.028 174.897 174.700 0.282 0.000 1.265 177 T CA -0.555 61.689 62.100 0.241 0.000 1.036 177 T CB 1.330 70.340 68.868 0.236 0.000 1.209 177 T HN 0.529 nan 8.240 nan 0.000 0.484 178 T N -0.194 114.486 114.554 0.210 0.000 3.085 178 T HA 0.375 4.725 4.350 0.001 0.000 0.264 178 T C -0.177 174.627 174.700 0.173 0.000 1.019 178 T CA -0.236 61.996 62.100 0.220 0.000 0.910 178 T CB 0.075 69.031 68.868 0.146 0.000 1.059 178 T HN 0.467 nan 8.240 nan 0.000 0.542 179 D N 1.364 121.856 120.400 0.155 0.000 2.452 179 D HA 0.320 4.961 4.640 0.001 0.000 0.226 179 D C -0.661 175.724 176.300 0.141 0.000 1.366 179 D CA -0.459 53.619 54.000 0.130 0.000 0.986 179 D CB 1.581 42.457 40.800 0.126 0.000 1.420 179 D HN 0.635 nan 8.370 nan 0.000 0.583 180 R N 2.165 122.727 120.500 0.103 0.000 2.781 180 R HA 0.635 4.976 4.340 0.001 0.000 0.269 180 R C -0.808 175.490 176.300 -0.003 0.000 1.025 180 R CA -0.928 55.235 56.100 0.106 0.000 0.914 180 R CB 0.917 31.282 30.300 0.108 0.000 1.236 180 R HN 0.149 nan 8.270 nan 0.000 0.465 181 I N 1.465 121.988 120.570 -0.080 0.000 2.519 181 I HA 0.205 4.375 4.170 0.001 0.000 0.287 181 I C -0.650 175.355 176.117 -0.186 0.000 1.047 181 I CA -0.920 60.231 61.300 -0.247 0.000 1.381 181 I CB 1.498 39.176 38.000 -0.536 0.000 1.417 181 I HN 0.426 nan 8.210 nan 0.000 0.540 182 L N 7.238 128.357 121.223 -0.173 0.000 2.377 182 L HA 0.694 5.035 4.340 0.001 0.000 0.270 182 L C -0.584 176.271 176.870 -0.025 0.000 0.991 182 L CA -0.065 54.719 54.840 -0.093 0.000 0.851 182 L CB 1.049 43.055 42.059 -0.088 0.000 1.218 182 L HN 0.617 nan 8.230 nan 0.000 0.420 183 A N 3.088 125.839 122.820 -0.115 0.000 2.371 183 A HA 0.901 5.222 4.320 0.001 0.000 0.311 183 A C -0.478 177.031 177.584 -0.125 0.000 1.068 183 A CA -0.281 51.669 52.037 -0.146 0.000 0.744 183 A CB 1.786 20.573 19.000 -0.356 0.000 1.239 183 A HN 0.641 nan 8.150 nan 0.000 0.435 184 T N 0.040 114.485 114.554 -0.182 0.000 2.762 184 T HA 0.518 4.869 4.350 0.001 0.000 0.301 184 T C -2.100 172.462 174.700 -0.230 0.000 1.299 184 T CA -0.546 61.438 62.100 -0.193 0.000 1.005 184 T CB 1.508 70.281 68.868 -0.159 0.000 1.377 184 T HN 0.530 nan 8.240 nan 0.000 0.504 185 D N 1.947 122.235 120.400 -0.187 0.000 2.381 185 D HA 0.409 5.049 4.640 0.001 0.000 0.235 185 D C -0.273 175.944 176.300 -0.139 0.000 1.068 185 D CA -0.136 53.769 54.000 -0.160 0.000 0.832 185 D CB 1.740 42.459 40.800 -0.135 0.000 1.101 185 D HN 0.325 nan 8.370 nan 0.000 0.515 186 V N 2.356 122.181 119.914 -0.149 0.000 2.403 186 V HA 0.111 4.232 4.120 0.001 0.000 0.265 186 V C 0.574 176.651 176.094 -0.028 0.000 1.034 186 V CA 0.264 62.501 62.300 -0.105 0.000 1.036 186 V CB 0.408 32.155 31.823 -0.127 0.000 1.032 186 V HN 0.400 nan 8.190 nan 0.000 0.478 187 S N 4.289 119.985 115.700 -0.006 0.000 2.640 187 S HA 0.796 5.267 4.470 0.001 0.000 0.320 187 S C -0.013 174.624 174.600 0.062 0.000 1.097 187 S CA -0.333 57.884 58.200 0.029 0.000 1.092 187 S CB 1.336 64.544 63.200 0.013 0.000 0.988 187 S HN 0.997 nan 8.310 nan 0.000 0.470 188 A N 4.095 126.988 122.820 0.122 0.000 2.475 188 A HA 0.883 5.203 4.320 0.001 0.000 0.301 188 A C -0.689 177.030 177.584 0.226 0.000 1.059 188 A CA -0.884 51.272 52.037 0.198 0.000 0.710 188 A CB 1.388 20.547 19.000 0.264 0.000 1.288 188 A HN 0.719 nan 8.150 nan 0.000 0.408 189 R N 0.466 121.107 120.500 0.236 0.000 2.574 189 R HA 0.545 4.886 4.340 0.001 0.000 0.288 189 R C -1.824 174.672 176.300 0.325 0.000 1.004 189 R CA -0.314 55.848 56.100 0.103 0.000 0.895 189 R CB 1.877 32.287 30.300 0.184 0.000 1.191 189 R HN 0.840 nan 8.270 nan 0.000 0.444 190 W N 1.421 122.758 121.300 0.063 0.000 2.819 190 W HA 0.593 5.254 4.660 0.001 0.000 0.337 190 W C -0.817 175.602 176.519 -0.167 0.000 1.077 190 W CA -1.274 56.064 57.345 -0.011 0.000 1.226 190 W CB 0.913 30.289 29.460 -0.141 0.000 1.419 190 W HN 0.266 nan 8.180 nan 0.000 0.502 191 R N 2.938 123.497 120.500 0.098 0.000 2.294 191 R HA 0.362 4.702 4.340 0.001 0.000 0.319 191 R C -1.182 175.099 176.300 -0.032 0.000 0.984 191 R CA -0.675 55.367 56.100 -0.097 0.000 0.861 191 R CB 0.612 30.901 30.300 -0.019 0.000 1.104 191 R HN 0.662 nan 8.270 nan 0.000 0.451 192 Y N 2.421 122.794 120.300 0.121 0.000 2.304 192 Y HA 0.062 4.612 4.550 0.001 0.000 0.327 192 Y C 1.384 177.339 175.900 0.093 0.000 1.209 192 Y CA -0.316 57.874 58.100 0.150 0.000 1.299 192 Y CB 1.048 39.618 38.460 0.183 0.000 1.249 192 Y HN 0.643 nan 8.280 nan 0.000 0.519 193 N N -0.514 118.349 118.700 0.272 0.000 2.270 193 N HA 0.035 4.776 4.740 0.001 0.000 0.198 193 N C -0.117 175.482 175.510 0.149 0.000 1.117 193 N CA 0.154 53.310 53.050 0.178 0.000 0.845 193 N CB 0.681 39.260 38.487 0.152 0.000 0.980 193 N HN 0.516 nan 8.380 nan 0.000 0.486 194 T N -0.496 114.154 114.554 0.161 0.000 2.942 194 T HA 0.170 4.521 4.350 0.001 0.000 0.327 194 T C 0.431 175.179 174.700 0.080 0.000 1.360 194 T CA -0.723 61.433 62.100 0.094 0.000 1.055 194 T CB 1.741 70.637 68.868 0.047 0.000 1.261 194 T HN -0.025 nan 8.240 nan 0.000 0.485 195 V N 1.005 120.962 119.914 0.072 0.000 3.623 195 V HA 0.356 4.477 4.120 0.001 0.000 0.271 195 V C 0.850 176.938 176.094 -0.010 0.000 1.248 195 V CA 0.972 63.341 62.300 0.116 0.000 1.156 195 V CB -0.877 31.029 31.823 0.139 0.000 0.870 195 V HN 0.855 nan 8.190 nan 0.000 0.453 196 E N 1.342 121.488 120.200 -0.090 0.000 1.932 196 E HA 0.525 4.876 4.350 0.001 0.000 0.259 196 E C -0.787 175.625 176.600 -0.313 0.000 1.099 196 E CA -0.296 56.009 56.400 -0.159 0.000 0.970 196 E CB 0.864 30.516 29.700 -0.081 0.000 1.143 196 E HN 0.381 nan 8.360 nan 0.000 0.441 197 V N 1.732 121.255 119.914 -0.652 0.000 2.962 197 V HA 0.147 4.268 4.120 0.001 0.000 0.313 197 V C -0.273 175.290 176.094 -0.885 0.000 1.099 197 V CA -1.059 60.733 62.300 -0.848 0.000 0.971 197 V CB 2.063 33.078 31.823 -1.346 0.000 1.028 197 V HN 0.559 nan 8.190 nan 0.000 0.430 198 D N 2.015 122.130 120.400 -0.474 0.000 2.522 198 D HA 0.210 4.850 4.640 0.001 0.000 0.218 198 D C 0.854 177.051 176.300 -0.171 0.000 1.149 198 D CA -0.197 53.660 54.000 -0.238 0.000 0.981 198 D CB 0.194 40.943 40.800 -0.085 0.000 1.041 198 D HN 0.344 nan 8.370 nan 0.000 0.518 199 F N 1.173 121.121 119.950 -0.002 0.000 2.087 199 F HA -0.237 4.291 4.527 0.001 0.000 0.299 199 F C 2.093 177.998 175.800 0.174 0.000 1.100 199 F CA 1.187 59.226 58.000 0.065 0.000 1.226 199 F CB -0.325 38.709 39.000 0.055 0.000 0.983 199 F HN 0.283 nan 8.300 nan 0.000 0.479 200 D N -0.145 120.443 120.400 0.314 0.000 2.117 200 D HA -0.107 4.534 4.640 0.001 0.000 0.198 200 D C 2.357 178.812 176.300 0.259 0.000 0.982 200 D CA 1.448 55.609 54.000 0.268 0.000 0.828 200 D CB -0.673 40.240 40.800 0.187 0.000 0.967 200 D HN 0.255 nan 8.370 nan 0.000 0.464 201 A N 0.551 123.477 122.820 0.177 0.000 1.898 201 A HA -0.111 4.210 4.320 0.001 0.000 0.216 201 A C 2.510 180.189 177.584 0.158 0.000 1.181 201 A CA 1.111 53.233 52.037 0.142 0.000 0.620 201 A CB -0.680 18.373 19.000 0.089 0.000 0.819 201 A HN 0.140 nan 8.150 nan 0.000 0.442 202 V N -1.342 118.667 119.914 0.157 0.000 2.358 202 V HA -0.257 3.864 4.120 0.001 0.000 0.246 202 V C 2.345 178.514 176.094 0.125 0.000 1.047 202 V CA 1.969 64.316 62.300 0.077 0.000 1.035 202 V CB -1.039 30.833 31.823 0.081 0.000 0.658 202 V HN 0.724 nan 8.190 nan 0.000 0.452 203 Y N 1.613 122.063 120.300 0.251 0.000 2.165 203 Y HA -0.251 4.299 4.550 0.001 0.000 0.286 203 Y C 2.375 178.366 175.900 0.152 0.000 1.155 203 Y CA 1.754 60.057 58.100 0.338 0.000 1.164 203 Y CB -0.494 38.204 38.460 0.398 0.000 0.978 203 Y HN 0.148 nan 8.280 nan 0.000 0.513 204 A N -0.854 122.115 122.820 0.249 0.000 1.902 204 A HA -0.201 4.120 4.320 0.001 0.000 0.217 204 A C 2.495 180.059 177.584 -0.034 0.000 1.181 204 A CA 1.944 54.038 52.037 0.094 0.000 0.623 204 A CB -1.438 17.648 19.000 0.143 0.000 0.818 204 A HN 0.536 nan 8.150 nan 0.000 0.443 205 S N -0.628 115.074 115.700 0.003 0.000 2.356 205 S HA -0.130 4.341 4.470 0.001 0.000 0.223 205 S C 1.930 176.477 174.600 -0.088 0.000 1.032 205 S CA 1.680 59.892 58.200 0.020 0.000 1.005 205 S CB -0.545 62.775 63.200 0.200 0.000 0.867 205 S HN 0.289 nan 8.310 nan 0.000 0.449 206 V N 2.606 122.350 119.914 -0.285 0.000 2.287 206 V HA -0.164 3.957 4.120 0.001 0.000 0.248 206 V C 2.733 178.580 176.094 -0.411 0.000 1.053 206 V CA 2.299 64.291 62.300 -0.512 0.000 1.027 206 V CB -0.855 30.293 31.823 -1.126 0.000 0.646 206 V HN 0.528 nan 8.190 nan 0.000 0.447 207 R N 0.303 120.557 120.500 -0.409 0.000 2.091 207 R HA -0.160 4.181 4.340 0.001 0.000 0.238 207 R C 2.308 178.505 176.300 -0.172 0.000 1.136 207 R CA 1.975 57.890 56.100 -0.309 0.000 0.959 207 R CB -0.765 29.314 30.300 -0.368 0.000 0.856 207 R HN 0.532 nan 8.270 nan 0.000 0.437 208 G N 0.817 109.537 108.800 -0.132 0.000 2.408 208 G HA2 -0.183 3.778 3.960 0.001 0.000 0.217 208 G HA3 -0.183 3.778 3.960 0.001 0.000 0.217 208 G C 1.480 176.343 174.900 -0.061 0.000 1.150 208 G CA 0.533 45.590 45.100 -0.072 0.000 0.776 208 G HN 0.246 nan 8.290 nan 0.000 0.542 209 L N -0.167 121.007 121.223 -0.083 0.000 2.093 209 L HA 0.062 4.403 4.340 0.001 0.000 0.208 209 L C 2.848 179.681 176.870 -0.062 0.000 1.085 209 L CA 0.391 55.190 54.840 -0.068 0.000 0.755 209 L CB -0.374 41.639 42.059 -0.078 0.000 0.904 209 L HN 0.170 nan 8.230 nan 0.000 0.435 210 L N -0.931 120.237 121.223 -0.091 0.000 2.027 210 L HA -0.226 4.115 4.340 0.001 0.000 0.206 210 L C 2.531 179.409 176.870 0.013 0.000 1.074 210 L CA 0.765 55.573 54.840 -0.053 0.000 0.745 210 L CB -0.442 41.565 42.059 -0.087 0.000 0.898 210 L HN 0.216 nan 8.230 nan 0.000 0.433 211 L N 0.190 121.409 121.223 -0.006 0.000 2.046 211 L HA -0.214 4.127 4.340 0.001 0.000 0.208 211 L C 2.562 179.486 176.870 0.091 0.000 1.077 211 L CA 1.696 56.561 54.840 0.042 0.000 0.747 211 L CB -0.868 41.191 42.059 -0.001 0.000 0.896 211 L HN 0.219 nan 8.230 nan 0.000 0.432 212 K N -0.766 119.657 120.400 0.037 0.000 2.025 212 K HA -0.152 4.168 4.320 0.001 0.000 0.207 212 K C 2.026 178.646 176.600 0.032 0.000 1.049 212 K CA 1.374 57.678 56.287 0.027 0.000 0.933 212 K CB -0.078 32.422 32.500 0.000 0.000 0.714 212 K HN 0.260 nan 8.250 nan 0.000 0.438 213 A N 0.687 123.527 122.820 0.033 0.000 1.933 213 A HA -0.153 4.168 4.320 0.001 0.000 0.218 213 A C 1.990 179.599 177.584 0.042 0.000 1.175 213 A CA 1.287 53.340 52.037 0.026 0.000 0.628 213 A CB -0.780 18.229 19.000 0.016 0.000 0.814 213 A HN 0.538 nan 8.150 nan 0.000 0.444 214 F N 0.989 120.916 119.950 -0.037 0.000 2.102 214 F HA -0.049 4.479 4.527 0.001 0.000 0.298 214 F C 2.458 178.236 175.800 -0.037 0.000 1.105 214 F CA 1.361 59.337 58.000 -0.040 0.000 1.239 214 F CB -0.425 38.545 39.000 -0.049 0.000 0.991 214 F HN 0.232 nan 8.300 nan 0.000 0.474 215 A N -0.038 122.765 122.820 -0.028 0.000 1.897 215 A HA -0.113 4.208 4.320 0.001 0.000 0.215 215 A C 2.014 179.522 177.584 -0.127 0.000 1.181 215 A CA 1.613 53.587 52.037 -0.105 0.000 0.620 215 A CB -0.695 18.335 19.000 0.050 0.000 0.821 215 A HN 0.571 nan 8.150 nan 0.000 0.443 216 E N -0.403 119.756 120.200 -0.069 0.000 2.474 216 E HA 0.032 4.383 4.350 0.001 0.000 0.194 216 E C -0.284 176.292 176.600 -0.039 0.000 1.041 216 E CA 0.087 56.462 56.400 -0.043 0.000 0.874 216 E CB 0.058 29.748 29.700 -0.016 0.000 0.914 216 E HN 0.343 nan 8.360 nan 0.000 0.498 217 T N 1.253 115.761 114.554 -0.076 0.000 2.761 217 T HA 0.035 4.386 4.350 0.001 0.000 0.296 217 T C -0.410 174.256 174.700 -0.057 0.000 0.934 217 T CA -0.174 61.899 62.100 -0.046 0.000 1.091 217 T CB 0.267 69.102 68.868 -0.056 0.000 0.896 217 T HN 0.117 nan 8.240 nan 0.000 0.515 218 H N 2.935 121.968 119.070 -0.062 0.000 3.160 218 H HA 0.294 4.851 4.556 0.001 0.000 0.257 218 H C 0.466 175.769 175.328 -0.043 0.000 1.140 218 H CA 0.040 56.057 56.048 -0.052 0.000 1.492 218 H CB 0.031 29.782 29.762 -0.019 0.000 1.529 218 H HN 0.477 nan 8.280 nan 0.000 0.490 219 S N 4.793 120.282 115.700 -0.351 0.000 2.505 219 S HA 0.113 4.583 4.470 0.001 0.000 0.276 219 S C 1.075 175.546 174.600 -0.215 0.000 1.274 219 S CA -0.626 57.433 58.200 -0.235 0.000 1.053 219 S CB 0.130 63.195 63.200 -0.225 0.000 0.919 219 S HN 0.799 nan 8.310 nan 0.000 0.490 220 L N 3.836 125.011 121.223 -0.081 0.000 2.664 220 L HA 0.503 4.844 4.340 0.001 0.000 0.233 220 L C 0.601 177.503 176.870 0.052 0.000 1.113 220 L CA -0.052 54.759 54.840 -0.048 0.000 0.896 220 L CB 0.056 42.102 42.059 -0.022 0.000 1.163 220 L HN 0.737 nan 8.230 nan 0.000 0.497 221 A N -0.677 122.170 122.820 0.044 0.000 2.586 221 A HA 0.273 4.594 4.320 0.001 0.000 0.296 221 A C 0.003 177.580 177.584 -0.012 0.000 1.040 221 A CA -0.601 51.481 52.037 0.075 0.000 0.701 221 A CB 0.602 19.695 19.000 0.156 0.000 1.277 221 A HN -0.046 nan 8.150 nan 0.000 0.413 222 L N 0.326 121.508 121.223 -0.069 0.000 2.131 222 L HA -0.212 4.128 4.340 0.001 0.000 0.210 222 L C 2.413 179.289 176.870 0.010 0.000 1.092 222 L CA 2.029 56.847 54.840 -0.037 0.000 0.759 222 L CB -0.149 41.869 42.059 -0.069 0.000 0.903 222 L HN 1.044 nan 8.230 nan 0.000 0.435 223 Q N -0.683 119.125 119.800 0.013 0.000 2.096 223 Q HA -0.292 4.049 4.340 0.001 0.000 0.204 223 Q C 2.075 178.121 176.000 0.077 0.000 0.982 223 Q CA 1.853 57.682 55.803 0.043 0.000 0.850 223 Q CB -0.208 28.553 28.738 0.039 0.000 0.901 223 Q HN 0.500 nan 8.270 nan 0.000 0.422 224 Q N -0.459 119.378 119.800 0.061 0.000 2.046 224 Q HA -0.144 4.197 4.340 0.001 0.000 0.200 224 Q C 1.677 177.743 176.000 0.110 0.000 0.975 224 Q CA 1.648 57.500 55.803 0.082 0.000 0.836 224 Q CB 0.042 28.806 28.738 0.044 0.000 0.896 224 Q HN 0.370 nan 8.270 nan 0.000 0.428 225 T N 1.317 115.906 114.554 0.058 0.000 2.759 225 T HA -0.195 4.156 4.350 0.001 0.000 0.269 225 T C 1.678 176.434 174.700 0.093 0.000 1.042 225 T CA 1.612 63.741 62.100 0.048 0.000 1.140 225 T CB -0.190 68.685 68.868 0.012 0.000 0.864 225 T HN 0.368 nan 8.240 nan 0.000 0.455 226 M N -0.233 119.427 119.600 0.101 0.000 2.132 226 M HA -0.091 4.390 4.480 0.001 0.000 0.263 226 M C 2.151 178.505 176.300 0.090 0.000 1.065 226 M CA 1.544 56.898 55.300 0.090 0.000 1.122 226 M CB -0.245 32.399 32.600 0.074 0.000 1.365 226 M HN 0.317 nan 8.290 nan 0.000 0.411 227 Y N 1.422 121.730 120.300 0.012 0.000 2.128 227 Y HA -0.255 4.296 4.550 0.001 0.000 0.284 227 Y C 2.136 178.041 175.900 0.009 0.000 1.154 227 Y CA 2.040 60.145 58.100 0.009 0.000 1.149 227 Y CB -0.203 38.262 38.460 0.009 0.000 0.976 227 Y HN 0.290 nan 8.280 nan 0.000 0.505 228 E N 0.037 120.280 120.200 0.073 0.000 2.110 228 E HA -0.216 4.135 4.350 0.001 0.000 0.193 228 E C 2.212 178.769 176.600 -0.070 0.000 0.988 228 E CA 1.634 58.027 56.400 -0.011 0.000 0.804 228 E CB -0.423 29.316 29.700 0.064 0.000 0.745 228 E HN 0.631 nan 8.360 nan 0.000 0.458 229 M N -0.161 119.420 119.600 -0.031 0.000 2.099 229 M HA -0.071 4.410 4.480 0.001 0.000 0.262 229 M C 2.362 178.607 176.300 -0.091 0.000 1.067 229 M CA 1.793 57.072 55.300 -0.034 0.000 1.124 229 M CB -0.477 32.132 32.600 0.015 0.000 1.353 229 M HN 0.131 nan 8.290 nan 0.000 0.410 230 G N -0.296 108.431 108.800 -0.122 0.000 2.402 230 G HA2 -0.203 3.758 3.960 0.001 0.000 0.216 230 G HA3 -0.203 3.758 3.960 0.001 0.000 0.216 230 G C 1.595 176.376 174.900 -0.197 0.000 1.162 230 G CA 0.628 45.641 45.100 -0.146 0.000 0.777 230 G HN 0.355 nan 8.290 nan 0.000 0.539 231 R N 0.491 120.801 120.500 -0.316 0.000 2.091 231 R HA -0.036 4.304 4.340 0.001 0.000 0.238 231 R C 2.881 179.088 176.300 -0.156 0.000 1.136 231 R CA 1.481 57.403 56.100 -0.296 0.000 0.959 231 R CB -0.390 29.662 30.300 -0.414 0.000 0.856 231 R HN 0.287 nan 8.270 nan 0.000 0.437 232 A N 0.144 122.887 122.820 -0.128 0.000 1.940 232 A HA -0.133 4.188 4.320 0.001 0.000 0.219 232 A C 2.249 179.789 177.584 -0.074 0.000 1.176 232 A CA 1.708 53.694 52.037 -0.085 0.000 0.631 232 A CB -0.520 18.438 19.000 -0.070 0.000 0.814 232 A HN 0.241 nan 8.150 nan 0.000 0.446 233 V N 0.536 120.398 119.914 -0.087 0.000 2.270 233 V HA -0.219 3.902 4.120 0.001 0.000 0.245 233 V C 2.443 178.533 176.094 -0.007 0.000 1.043 233 V CA 1.757 64.019 62.300 -0.064 0.000 1.014 233 V CB -0.612 31.107 31.823 -0.174 0.000 0.645 233 V HN 0.522 nan 8.190 nan 0.000 0.447 234 I N 0.181 120.728 120.570 -0.039 0.000 2.226 234 I HA -0.218 3.953 4.170 0.001 0.000 0.245 234 I C 2.468 178.580 176.117 -0.008 0.000 1.100 234 I CA 1.615 62.911 61.300 -0.007 0.000 1.374 234 I CB -1.349 36.636 38.000 -0.024 0.000 1.057 234 I HN 0.474 nan 8.210 nan 0.000 0.413 235 E N 0.131 120.308 120.200 -0.039 0.000 2.204 235 E HA -0.137 4.214 4.350 0.001 0.000 0.194 235 E C 1.893 178.451 176.600 -0.069 0.000 0.989 235 E CA 1.451 57.824 56.400 -0.044 0.000 0.824 235 E CB 0.026 29.695 29.700 -0.051 0.000 0.756 235 E HN 0.470 nan 8.360 nan 0.000 0.477 236 T N -0.930 113.564 114.554 -0.099 0.000 3.044 236 T HA 0.019 4.370 4.350 0.001 0.000 0.255 236 T C -0.055 174.405 174.700 -0.399 0.000 1.073 236 T CA 0.471 62.425 62.100 -0.242 0.000 1.125 236 T CB 0.079 68.768 68.868 -0.300 0.000 0.908 236 T HN 0.111 nan 8.240 nan 0.000 0.480 237 H N 0.688 119.738 119.070 -0.033 0.000 2.718 237 H HA 0.302 4.859 4.556 0.001 0.000 0.295 237 H C -2.038 173.309 175.328 0.032 0.000 1.051 237 H CA -1.959 54.089 56.048 0.000 0.000 1.260 237 H CB 1.617 31.381 29.762 0.004 0.000 1.403 237 H HN -0.039 nan 8.280 nan 0.000 0.488 238 P HA -0.202 nan 4.420 nan 0.000 0.218 238 P C 1.276 178.655 177.300 0.131 0.000 1.148 238 P CA 1.023 64.177 63.100 0.089 0.000 0.822 238 P CB 0.451 32.181 31.700 0.050 0.000 0.784 239 E N -0.411 119.894 120.200 0.175 0.000 2.478 239 E HA -0.050 4.301 4.350 0.001 0.000 0.198 239 E C 0.515 177.312 176.600 0.328 0.000 1.046 239 E CA 0.451 56.980 56.400 0.213 0.000 0.870 239 E CB -0.486 29.315 29.700 0.168 0.000 0.818 239 E HN 0.322 nan 8.360 nan 0.000 0.527 240 I N 2.086 122.824 120.570 0.280 0.000 2.321 240 I HA 0.095 4.265 4.170 0.001 0.000 0.291 240 I C 0.363 176.581 176.117 0.167 0.000 0.998 240 I CA -0.485 60.957 61.300 0.236 0.000 1.227 240 I CB 1.437 39.533 38.000 0.159 0.000 1.368 240 I HN -0.266 nan 8.210 nan 0.000 0.466 241 D N 4.303 124.803 120.400 0.167 0.000 2.301 241 D HA 0.024 4.665 4.640 0.001 0.000 0.206 241 D C 0.141 176.525 176.300 0.140 0.000 0.979 241 D CA 0.924 55.012 54.000 0.146 0.000 0.874 241 D CB 0.555 41.450 40.800 0.157 0.000 0.968 241 D HN 0.724 nan 8.370 nan 0.000 0.510 242 E N -0.643 119.658 120.200 0.168 0.000 2.388 242 E HA 0.414 4.765 4.350 0.001 0.000 0.280 242 E C -1.311 175.406 176.600 0.195 0.000 1.019 242 E CA -0.802 55.689 56.400 0.152 0.000 0.806 242 E CB 1.639 31.436 29.700 0.162 0.000 1.246 242 E HN -0.053 nan 8.360 nan 0.000 0.443 243 I N 0.963 121.602 120.570 0.116 0.000 2.533 243 I HA 0.458 4.629 4.170 0.001 0.000 0.290 243 I C -1.590 174.542 176.117 0.026 0.000 1.056 243 I CA -0.711 60.681 61.300 0.154 0.000 1.057 243 I CB 1.486 39.559 38.000 0.122 0.000 1.240 243 I HN 0.505 nan 8.210 nan 0.000 0.423 244 K N 8.099 128.497 120.400 -0.002 0.000 2.221 244 K HA 0.675 4.995 4.320 0.001 0.000 0.258 244 K C -1.249 175.341 176.600 -0.017 0.000 0.944 244 K CA -0.730 55.478 56.287 -0.131 0.000 0.823 244 K CB 2.365 34.616 32.500 -0.416 0.000 1.113 244 K HN 0.571 nan 8.250 nan 0.000 0.431 245 M N 0.893 120.478 119.600 -0.026 0.000 2.518 245 M HA 0.251 4.732 4.480 0.001 0.000 0.300 245 M C -0.767 175.529 176.300 -0.007 0.000 1.175 245 M CA -0.712 54.592 55.300 0.007 0.000 0.890 245 M CB 2.494 35.104 32.600 0.018 0.000 1.710 245 M HN 0.436 nan 8.290 nan 0.000 0.453 246 S N 3.664 119.366 115.700 0.003 0.000 2.745 246 S HA 0.647 5.118 4.470 0.001 0.000 0.283 246 S C -1.427 173.173 174.600 -0.000 0.000 1.170 246 S CA -0.649 57.553 58.200 0.004 0.000 1.119 246 S CB 0.320 63.526 63.200 0.011 0.000 1.035 246 S HN 0.651 nan 8.310 nan 0.000 0.483 247 L N 6.968 128.190 121.223 -0.002 0.000 2.319 247 L HA 0.562 4.902 4.340 0.001 0.000 0.281 247 L C -2.233 174.630 176.870 -0.011 0.000 1.005 247 L CA -2.112 52.716 54.840 -0.019 0.000 0.828 247 L CB 2.018 44.067 42.059 -0.016 0.000 1.227 247 L HN 0.433 nan 8.230 nan 0.000 0.415 248 P HA 0.090 nan 4.420 nan 0.000 0.282 248 P C -1.035 176.220 177.300 -0.075 0.000 1.249 248 P CA -0.536 62.568 63.100 0.008 0.000 0.806 248 P CB 1.344 32.969 31.700 -0.125 0.000 0.984 249 N N 2.639 121.279 118.700 -0.101 0.000 2.678 249 N HA 0.081 4.822 4.740 0.001 0.000 0.231 249 N C -0.470 174.770 175.510 -0.449 0.000 1.038 249 N CA -0.209 52.703 53.050 -0.231 0.000 0.932 249 N CB -0.037 38.319 38.487 -0.219 0.000 1.176 249 N HN 0.165 nan 8.380 nan 0.000 0.511 250 K N 3.071 123.297 120.400 -0.289 0.000 2.228 250 K HA 0.064 4.385 4.320 0.001 0.000 0.284 250 K C -0.408 176.092 176.600 -0.166 0.000 1.088 250 K CA -0.298 55.839 56.287 -0.249 0.000 0.941 250 K CB -0.030 32.397 32.500 -0.122 0.000 1.158 250 K HN 0.551 nan 8.250 nan 0.000 0.438 251 H N 1.863 120.848 119.070 -0.143 0.000 3.046 251 H HA -0.011 4.546 4.556 0.001 0.000 0.303 251 H C -0.412 174.632 175.328 -0.474 0.000 1.002 251 H CA 0.095 55.893 56.048 -0.415 0.000 1.460 251 H CB 0.195 29.487 29.762 -0.785 0.000 1.493 251 H HN 0.383 nan 8.280 nan 0.000 0.559 252 H N 3.489 122.335 119.070 -0.374 0.000 2.725 252 H HA 0.165 4.722 4.556 0.001 0.000 0.283 252 H C -0.799 174.524 175.328 -0.007 0.000 1.110 252 H CA -0.717 55.222 56.048 -0.181 0.000 1.289 252 H CB -0.272 29.351 29.762 -0.232 0.000 1.400 252 H HN 0.467 nan 8.280 nan 0.000 0.493 253 F N 2.390 122.512 119.950 0.286 0.000 2.467 253 F HA 0.067 4.594 4.527 0.001 0.000 0.362 253 F C 0.563 176.562 175.800 0.331 0.000 1.090 253 F CA -0.752 57.428 58.000 0.299 0.000 1.202 253 F CB 0.415 39.561 39.000 0.244 0.000 1.113 253 F HN 0.344 nan 8.300 nan 0.000 0.541 254 L N 5.492 126.948 121.223 0.388 0.000 2.433 254 L HA 0.220 4.560 4.340 0.001 0.000 0.275 254 L C -0.321 176.578 176.870 0.049 0.000 1.128 254 L CA 0.102 54.924 54.840 -0.031 0.000 0.875 254 L CB 0.000 42.040 42.059 -0.032 0.000 1.171 254 L HN 0.345 nan 8.230 nan 0.000 0.463 255 V N 4.539 124.452 119.914 -0.002 0.000 2.655 255 V HA 0.022 4.143 4.120 0.001 0.000 0.300 255 V C 0.279 176.376 176.094 0.004 0.000 1.044 255 V CA -0.368 61.965 62.300 0.055 0.000 1.095 255 V CB 0.922 32.792 31.823 0.079 0.000 0.952 255 V HN 0.761 nan 8.190 nan 0.000 0.485 256 D N 4.383 124.779 120.400 -0.006 0.000 2.352 256 D HA 0.210 4.851 4.640 0.001 0.000 0.245 256 D C 0.579 176.801 176.300 -0.130 0.000 1.224 256 D CA 0.077 54.038 54.000 -0.065 0.000 0.879 256 D CB 0.662 41.411 40.800 -0.086 0.000 1.057 256 D HN 0.462 nan 8.370 nan 0.000 0.491 257 L N 2.987 124.156 121.223 -0.091 0.000 2.640 257 L HA 0.111 4.451 4.340 0.001 0.000 0.230 257 L C 2.042 178.796 176.870 -0.192 0.000 1.123 257 L CA -0.135 54.662 54.840 -0.072 0.000 0.900 257 L CB -0.031 42.104 42.059 0.126 0.000 1.146 257 L HN 0.406 nan 8.230 nan 0.000 0.484 258 Q N 0.822 120.508 119.800 -0.190 0.000 2.135 258 Q HA -0.183 4.158 4.340 0.001 0.000 0.204 258 Q C -0.537 175.327 176.000 -0.227 0.000 0.981 258 Q CA 1.470 57.183 55.803 -0.150 0.000 0.856 258 Q CB -0.954 27.719 28.738 -0.109 0.000 0.902 258 Q HN 0.435 nan 8.270 nan 0.000 0.425 259 P HA -0.139 nan 4.420 nan 0.000 0.228 259 P C 0.031 177.129 177.300 -0.336 0.000 1.151 259 P CA 1.157 63.986 63.100 -0.452 0.000 0.770 259 P CB -0.052 31.259 31.700 -0.648 0.000 0.786 260 F N -2.580 117.365 119.950 -0.008 0.000 2.639 260 F HA 0.402 4.930 4.527 0.001 0.000 0.302 260 F C 1.511 177.308 175.800 -0.005 0.000 1.097 260 F CA -0.197 57.799 58.000 -0.007 0.000 1.294 260 F CB -0.057 38.938 39.000 -0.008 0.000 1.027 260 F HN -0.104 nan 8.300 nan 0.000 0.550 261 G N 1.300 110.151 108.800 0.084 0.000 2.147 261 G HA2 -0.246 3.715 3.960 0.001 0.000 0.244 261 G HA3 -0.246 3.715 3.960 0.001 0.000 0.244 261 G C -0.272 174.661 174.900 0.056 0.000 1.005 261 G CA -0.206 44.927 45.100 0.056 0.000 0.713 261 G HN 0.447 nan 8.290 nan 0.000 0.515 262 Q N 0.061 119.897 119.800 0.059 0.000 2.433 262 Q HA 0.571 4.912 4.340 0.001 0.000 0.279 262 Q C -0.656 175.357 176.000 0.023 0.000 1.105 262 Q CA -0.875 54.960 55.803 0.053 0.000 0.815 262 Q CB 1.935 30.727 28.738 0.089 0.000 1.403 262 Q HN 0.386 nan 8.270 nan 0.000 0.435 263 D N 0.185 120.596 120.400 0.019 0.000 2.478 263 D HA 0.247 4.888 4.640 0.001 0.000 0.263 263 D C -0.542 175.760 176.300 0.004 0.000 1.153 263 D CA -0.623 53.381 54.000 0.006 0.000 1.038 263 D CB 0.738 41.543 40.800 0.008 0.000 1.120 263 D HN 0.410 nan 8.370 nan 0.000 0.564 264 N N -0.065 118.628 118.700 -0.012 0.000 2.710 264 N HA 0.205 4.946 4.740 0.001 0.000 0.244 264 N C -2.756 172.732 175.510 -0.038 0.000 1.321 264 N CA -1.444 51.584 53.050 -0.036 0.000 0.758 264 N CB 1.259 39.703 38.487 -0.072 0.000 1.284 264 N HN 0.147 nan 8.380 nan 0.000 0.530 265 P HA 0.186 nan 4.420 nan 0.000 0.235 265 P C -0.788 176.536 177.300 0.039 0.000 1.765 265 P CA 0.033 63.145 63.100 0.020 0.000 1.034 265 P CB -0.566 31.153 31.700 0.032 0.000 1.984 266 N N 1.110 119.817 118.700 0.011 0.000 2.740 266 N HA -0.163 4.578 4.740 0.001 0.000 0.248 266 N C 0.452 176.069 175.510 0.178 0.000 1.062 266 N CA 0.913 54.029 53.050 0.109 0.000 0.704 266 N CB -1.290 37.338 38.487 0.234 0.000 0.968 266 N HN 0.551 nan 8.380 nan 0.000 0.547 267 E N -0.795 119.374 120.200 -0.050 0.000 2.367 267 E HA 0.135 4.486 4.350 0.001 0.000 0.204 267 E C 0.028 176.651 176.600 0.037 0.000 0.840 267 E CA 0.309 56.767 56.400 0.096 0.000 1.051 267 E CB 0.782 30.519 29.700 0.062 0.000 1.051 267 E HN 0.074 nan 8.360 nan 0.000 0.509 268 V N 2.514 122.269 119.914 -0.265 0.000 2.347 268 V HA 0.347 4.468 4.120 0.001 0.000 0.280 268 V C -0.912 174.975 176.094 -0.345 0.000 1.021 268 V CA -0.406 61.814 62.300 -0.133 0.000 0.847 268 V CB 0.337 32.137 31.823 -0.039 0.000 0.990 268 V HN 0.040 nan 8.190 nan 0.000 0.444 269 F N 3.248 123.296 119.950 0.163 0.000 2.561 269 F HA 0.525 5.052 4.527 0.001 0.000 0.321 269 F C -0.389 175.547 175.800 0.227 0.000 1.065 269 F CA -1.131 56.990 58.000 0.201 0.000 0.934 269 F CB 1.719 40.841 39.000 0.203 0.000 1.215 269 F HN 0.510 nan 8.300 nan 0.000 0.471 270 Y N 1.612 122.096 120.300 0.307 0.000 2.342 270 Y HA 0.716 5.267 4.550 0.001 0.000 0.338 270 Y C -0.654 175.314 175.900 0.114 0.000 0.965 270 Y CA -1.127 57.094 58.100 0.200 0.000 1.159 270 Y CB 0.971 39.564 38.460 0.221 0.000 1.157 270 Y HN 0.731 nan 8.280 nan 0.000 0.486 271 A N 6.098 128.749 122.820 -0.281 0.000 2.506 271 A HA 0.659 4.979 4.320 0.001 0.000 0.320 271 A C 0.075 177.265 177.584 -0.658 0.000 1.424 271 A CA -0.151 51.476 52.037 -0.683 0.000 1.044 271 A CB -0.787 17.837 19.000 -0.627 0.000 1.140 271 A HN 0.977 nan 8.150 nan 0.000 0.538 272 A N 2.293 124.648 122.820 -0.775 0.000 2.407 272 A HA 0.440 4.761 4.320 0.001 0.000 0.248 272 A C 0.569 178.065 177.584 -0.147 0.000 1.082 272 A CA -0.254 51.492 52.037 -0.485 0.000 0.785 272 A CB 0.224 19.158 19.000 -0.110 0.000 1.020 272 A HN 0.743 nan 8.150 nan 0.000 0.489 273 D N 0.541 120.935 120.400 -0.010 0.000 2.146 273 D HA 0.082 4.722 4.640 0.001 0.000 0.209 273 D C 0.502 176.870 176.300 0.113 0.000 0.973 273 D CA 1.254 55.266 54.000 0.020 0.000 0.860 273 D CB 0.104 40.934 40.800 0.050 0.000 1.015 273 D HN 0.611 nan 8.370 nan 0.000 0.465 274 R N 0.352 120.960 120.500 0.179 0.000 2.771 274 R HA 0.466 4.806 4.340 0.001 0.000 0.274 274 R C -2.202 174.224 176.300 0.210 0.000 0.987 274 R CA -1.282 54.972 56.100 0.256 0.000 0.908 274 R CB 2.143 32.571 30.300 0.214 0.000 1.213 274 R HN 0.055 nan 8.270 nan 0.000 0.468 275 P HA 0.281 nan 4.420 nan 0.000 0.282 275 P C -1.479 175.980 177.300 0.265 0.000 1.287 275 P CA -0.285 62.895 63.100 0.132 0.000 0.792 275 P CB 0.521 32.239 31.700 0.030 0.000 1.163 276 Y N -4.129 116.212 120.300 0.067 0.000 2.544 276 Y HA 0.630 5.181 4.550 0.001 0.000 0.342 276 Y C -0.023 175.845 175.900 -0.053 0.000 1.062 276 Y CA -1.521 56.526 58.100 -0.087 0.000 1.023 276 Y CB 0.438 38.784 38.460 -0.190 0.000 1.308 276 Y HN 0.543 nan 8.280 nan 0.000 0.457 277 G N 1.608 110.388 108.800 -0.034 0.000 2.483 277 G HA2 0.420 4.381 3.960 0.001 0.000 0.248 277 G HA3 0.420 4.381 3.960 0.001 0.000 0.248 277 G C -1.644 173.266 174.900 0.017 0.000 1.248 277 G CA -0.433 44.658 45.100 -0.015 0.000 0.838 277 G HN 0.763 nan 8.290 nan 0.000 0.566 278 L N 2.494 123.707 121.223 -0.015 0.000 2.415 278 L HA 0.583 4.923 4.340 0.001 0.000 0.268 278 L C -1.172 175.699 176.870 0.001 0.000 0.984 278 L CA -0.795 54.066 54.840 0.035 0.000 0.853 278 L CB 1.469 43.541 42.059 0.023 0.000 1.215 278 L HN 0.306 nan 8.230 nan 0.000 0.419 279 I N 4.382 124.953 120.570 0.001 0.000 2.354 279 I HA 0.483 4.654 4.170 0.001 0.000 0.292 279 I C -0.235 175.883 176.117 0.001 0.000 0.989 279 I CA -0.089 61.207 61.300 -0.007 0.000 1.188 279 I CB 1.624 39.614 38.000 -0.016 0.000 1.342 279 I HN 0.572 nan 8.210 nan 0.000 0.457 280 E N 5.240 125.438 120.200 -0.003 0.000 2.317 280 E HA 0.917 5.267 4.350 0.001 0.000 0.270 280 E C -1.228 175.364 176.600 -0.013 0.000 0.885 280 E CA -1.215 55.179 56.400 -0.010 0.000 0.760 280 E CB 2.703 32.393 29.700 -0.017 0.000 1.227 280 E HN 0.597 nan 8.360 nan 0.000 0.434 281 A N 1.289 124.095 122.820 -0.023 0.000 2.601 281 A HA 0.659 4.980 4.320 0.001 0.000 0.291 281 A C -1.193 176.358 177.584 -0.055 0.000 1.075 281 A CA -0.752 51.272 52.037 -0.022 0.000 0.671 281 A CB 2.012 21.027 19.000 0.026 0.000 1.277 281 A HN 0.400 nan 8.150 nan 0.000 0.417 282 T N 2.124 116.641 114.554 -0.062 0.000 2.792 282 T HA 0.565 4.916 4.350 0.001 0.000 0.280 282 T C -0.561 174.121 174.700 -0.030 0.000 0.990 282 T CA -0.237 61.805 62.100 -0.097 0.000 0.960 282 T CB 0.608 69.381 68.868 -0.160 0.000 0.939 282 T HN 0.423 nan 8.240 nan 0.000 0.439 283 I N 4.771 125.324 120.570 -0.028 0.000 2.355 283 I HA 0.350 4.521 4.170 0.001 0.000 0.288 283 I C 0.255 176.367 176.117 -0.007 0.000 0.999 283 I CA -0.742 60.546 61.300 -0.020 0.000 1.163 283 I CB 1.233 39.178 38.000 -0.091 0.000 1.316 283 I HN 0.736 nan 8.210 nan 0.000 0.454 284 Q N 5.191 125.001 119.800 0.017 0.000 2.458 284 Q HA 0.650 4.991 4.340 0.001 0.000 0.282 284 Q C -0.467 175.559 176.000 0.042 0.000 1.106 284 Q CA -1.129 54.697 55.803 0.039 0.000 0.814 284 Q CB 2.250 31.019 28.738 0.052 0.000 1.425 284 Q HN 0.446 nan 8.270 nan 0.000 0.437 285 R N 1.079 121.613 120.500 0.057 0.000 2.389 285 R HA 0.039 4.380 4.340 0.001 0.000 0.295 285 R C -0.364 175.970 176.300 0.056 0.000 1.075 285 R CA -0.088 56.044 56.100 0.054 0.000 1.005 285 R CB 0.714 31.053 30.300 0.065 0.000 0.987 285 R HN 0.751 nan 8.270 nan 0.000 0.452 286 E N 2.662 122.891 120.200 0.050 0.000 2.480 286 E HA -0.035 4.316 4.350 0.001 0.000 0.258 286 E C 0.519 177.149 176.600 0.050 0.000 0.984 286 E CA 1.266 57.695 56.400 0.049 0.000 0.930 286 E CB 0.255 29.981 29.700 0.044 0.000 0.936 286 E HN 0.877 nan 8.360 nan 0.000 0.466 287 G N 3.156 111.987 108.800 0.051 0.000 2.217 287 G HA2 -0.334 3.627 3.960 0.001 0.000 0.246 287 G HA3 -0.334 3.627 3.960 0.001 0.000 0.246 287 G C 0.291 175.228 174.900 0.062 0.000 0.990 287 G CA 0.308 45.439 45.100 0.051 0.000 0.627 287 G HN 0.882 nan 8.290 nan 0.000 0.522 288 S N -0.088 115.656 115.700 0.073 0.000 2.608 288 S HA 0.527 4.998 4.470 0.001 0.000 0.261 288 S C 0.548 175.209 174.600 0.101 0.000 1.314 288 S CA 0.238 58.494 58.200 0.093 0.000 0.992 288 S CB 1.155 64.419 63.200 0.107 0.000 0.935 288 S HN 0.734 nan 8.310 nan 0.000 0.564 289 R N 0.236 120.812 120.500 0.128 0.000 2.537 289 R HA 0.185 4.526 4.340 0.001 0.000 0.281 289 R C 1.305 177.692 176.300 0.145 0.000 0.988 289 R CA 0.544 56.727 56.100 0.138 0.000 1.077 289 R CB -0.103 30.309 30.300 0.186 0.000 0.932 289 R HN 0.841 nan 8.270 nan 0.000 0.409 290 A N 3.453 126.339 122.820 0.110 0.000 1.897 290 A HA -0.022 4.299 4.320 0.001 0.000 0.215 290 A C 1.047 178.700 177.584 0.115 0.000 1.181 290 A CA 1.880 53.972 52.037 0.092 0.000 0.620 290 A CB -0.230 18.808 19.000 0.062 0.000 0.821 290 A HN 0.875 nan 8.150 nan 0.000 0.443 291 D N -1.370 119.117 120.400 0.145 0.000 2.656 291 D HA 0.442 5.083 4.640 0.001 0.000 0.303 291 D C -0.338 176.117 176.300 0.259 0.000 1.199 291 D CA -0.427 53.687 54.000 0.191 0.000 0.797 291 D CB -0.680 40.189 40.800 0.115 0.000 1.170 291 D HN 0.595 nan 8.370 nan 0.000 0.509 292 H N 0.801 120.046 119.070 0.291 0.000 3.034 292 H HA 0.198 4.755 4.556 0.001 0.000 0.324 292 H C -1.478 173.943 175.328 0.155 0.000 1.015 292 H CA -0.509 55.654 56.048 0.191 0.000 1.429 292 H CB 1.578 31.424 29.762 0.139 0.000 1.429 292 H HN 0.138 nan 8.280 nan 0.000 0.585 293 P HA -0.197 nan 4.420 nan 0.000 0.218 293 P C 1.530 178.919 177.300 0.149 0.000 1.146 293 P CA 1.117 64.273 63.100 0.093 0.000 0.813 293 P CB 0.072 31.755 31.700 -0.029 0.000 0.778 294 I N -2.262 118.454 120.570 0.244 0.000 2.567 294 I HA -0.185 3.986 4.170 0.001 0.000 0.257 294 I C 1.317 177.312 176.117 -0.203 0.000 1.184 294 I CA 1.209 62.452 61.300 -0.096 0.000 1.451 294 I CB -0.152 37.612 38.000 -0.393 0.000 1.089 294 I HN 0.008 nan 8.210 nan 0.000 0.441 295 W N -0.162 121.186 121.300 0.080 0.000 2.584 295 W HA -0.056 4.605 4.660 0.001 0.000 0.264 295 W C 2.634 179.166 176.519 0.022 0.000 1.264 295 W CA 0.323 57.687 57.345 0.033 0.000 1.306 295 W CB -0.141 29.344 29.460 0.043 0.000 1.110 295 W HN -0.002 nan 8.180 nan 0.000 0.606 296 S N -0.102 115.726 115.700 0.213 0.000 2.387 296 S HA -0.024 4.447 4.470 0.001 0.000 0.226 296 S C 1.076 175.719 174.600 0.071 0.000 1.026 296 S CA 1.142 59.418 58.200 0.126 0.000 0.972 296 S CB -1.165 62.089 63.200 0.091 0.000 0.814 296 S HN 0.528 nan 8.310 nan 0.000 0.477 297 N N 0.000 118.721 118.700 0.035 0.000 1.763 297 N HA 0.000 4.741 4.740 0.001 0.000 0.220 297 N CA 0.000 53.044 53.050 -0.010 0.000 0.885 297 N CB 0.000 38.487 38.487 -0.000 0.000 1.341 297 N HN 0.000 nan 8.380 nan 0.000 0.667