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 1gu1_1_E DATA FIRST_RESID 2 DATA SEQUENCE RSLANAPIMI LNGPNLNLLG QRQPEIYGSD TLADVEALCV KAAAAHGGTV DATA SEQUENCE DFRQSNHEGE LVDWIHEARL NHCGIVINPA AYSHTSVAIL DALNTCDGLP DATA SEQUENCE VVEVHISNIH QREPFRHHSY VSQRADGVVA GCGVQGYVFG VERIAALAG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.309 176.300 0.015 0.000 0.893 2 R CA 0.000 56.109 56.100 0.015 0.000 0.921 2 R CB 0.000 30.307 30.300 0.012 0.000 0.687 3 S N 0.176 115.883 115.700 0.012 0.000 2.672 3 S HA 0.326 4.796 4.470 -0.001 0.000 0.276 3 S C 0.846 175.455 174.600 0.016 0.000 1.207 3 S CA -0.704 57.505 58.200 0.014 0.000 1.002 3 S CB 0.896 64.105 63.200 0.014 0.000 0.998 3 S HN 0.464 nan 8.310 nan 0.000 0.542 4 L N 1.260 122.497 121.223 0.024 0.000 2.131 4 L HA 0.044 4.384 4.340 -0.001 0.000 0.210 4 L C 2.820 179.704 176.870 0.024 0.000 1.092 4 L CA 2.106 56.965 54.840 0.031 0.000 0.759 4 L CB -1.402 40.688 42.059 0.051 0.000 0.903 4 L HN 0.975 nan 8.230 nan 0.000 0.435 5 A N -0.778 122.055 122.820 0.021 0.000 1.969 5 A HA -0.146 4.174 4.320 -0.001 0.000 0.218 5 A C 2.058 179.642 177.584 0.000 0.000 1.169 5 A CA 1.550 53.595 52.037 0.013 0.000 0.635 5 A CB -0.411 18.596 19.000 0.013 0.000 0.810 5 A HN 0.468 nan 8.150 nan 0.000 0.445 6 N N -0.378 118.320 118.700 -0.003 0.000 2.415 6 N HA 0.251 4.991 4.740 -0.001 0.000 0.176 6 N C 0.226 175.716 175.510 -0.034 0.000 1.042 6 N CA 1.073 54.114 53.050 -0.015 0.000 0.902 6 N CB 0.189 38.671 38.487 -0.009 0.000 0.986 6 N HN 0.491 nan 8.380 nan 0.000 0.447 7 A N 0.507 123.304 122.820 -0.038 0.000 2.589 7 A HA 0.547 4.867 4.320 -0.001 0.000 0.296 7 A C -2.802 174.742 177.584 -0.067 0.000 1.062 7 A CA -1.130 50.855 52.037 -0.086 0.000 0.686 7 A CB 1.560 20.501 19.000 -0.098 0.000 1.282 7 A HN -0.188 nan 8.150 nan 0.000 0.404 8 P HA 0.359 nan 4.420 nan 0.000 0.272 8 P C -0.552 176.796 177.300 0.081 0.000 1.230 8 P CA 0.051 63.139 63.100 -0.020 0.000 0.788 8 P CB 0.444 32.127 31.700 -0.029 0.000 0.949 9 I N 1.712 122.352 120.570 0.118 0.000 2.416 9 I HA 0.164 4.333 4.170 -0.001 0.000 0.288 9 I C 1.028 177.249 176.117 0.174 0.000 1.051 9 I CA -0.554 60.829 61.300 0.138 0.000 1.375 9 I CB 0.477 38.536 38.000 0.099 0.000 1.407 9 I HN 0.265 nan 8.210 nan 0.000 0.516 10 M N 8.354 128.036 119.600 0.135 0.000 2.162 10 M HA 0.394 4.874 4.480 -0.001 0.000 0.356 10 M C -0.782 175.500 176.300 -0.030 0.000 1.303 10 M CA 0.487 55.772 55.300 -0.025 0.000 1.116 10 M CB 0.246 32.677 32.600 -0.282 0.000 1.632 10 M HN 0.352 nan 8.290 nan 0.000 0.469 11 I N 7.381 127.912 120.570 -0.065 0.000 2.420 11 I HA 0.303 4.472 4.170 -0.001 0.000 0.282 11 I C -1.235 174.700 176.117 -0.304 0.000 1.019 11 I CA -0.470 60.761 61.300 -0.116 0.000 1.130 11 I CB 0.689 38.679 38.000 -0.017 0.000 1.262 11 I HN 0.599 nan 8.210 nan 0.000 0.454 12 L N 6.502 127.619 121.223 -0.177 0.000 2.317 12 L HA 0.536 4.876 4.340 -0.001 0.000 0.281 12 L C -0.252 176.559 176.870 -0.098 0.000 1.024 12 L CA -0.533 54.237 54.840 -0.117 0.000 0.810 12 L CB 1.375 43.441 42.059 0.011 0.000 1.240 12 L HN 0.558 nan 8.230 nan 0.000 0.427 13 N N 1.645 120.301 118.700 -0.072 0.000 2.296 13 N HA 0.395 5.135 4.740 -0.001 0.000 0.294 13 N C -0.136 175.399 175.510 0.041 0.000 1.033 13 N CA -0.319 52.719 53.050 -0.021 0.000 0.839 13 N CB 2.722 41.172 38.487 -0.062 0.000 1.395 13 N HN 0.744 nan 8.380 nan 0.000 0.479 14 G N 1.308 110.125 108.800 0.028 0.000 2.494 14 G HA2 0.329 4.288 3.960 -0.001 0.000 0.270 14 G HA3 0.329 4.288 3.960 -0.001 0.000 0.270 14 G C -2.483 172.381 174.900 -0.059 0.000 1.423 14 G CA -0.798 44.312 45.100 0.017 0.000 1.055 14 G HN 0.279 nan 8.290 nan 0.000 0.536 15 P HA 0.038 nan 4.420 nan 0.000 0.269 15 P C -0.165 177.038 177.300 -0.162 0.000 1.209 15 P CA 0.179 63.148 63.100 -0.219 0.000 0.776 15 P CB 0.696 32.134 31.700 -0.436 0.000 0.876 16 N N -0.096 118.529 118.700 -0.125 0.000 2.955 16 N HA -0.177 4.563 4.740 -0.001 0.000 0.230 16 N C 0.992 176.435 175.510 -0.112 0.000 0.891 16 N CA 0.953 53.938 53.050 -0.109 0.000 1.002 16 N CB -1.663 36.754 38.487 -0.116 0.000 1.063 16 N HN 0.411 nan 8.380 nan 0.000 0.601 17 L N 1.986 123.153 121.223 -0.093 0.000 2.465 17 L HA -0.037 4.303 4.340 -0.001 0.000 0.224 17 L C 2.156 179.007 176.870 -0.032 0.000 1.145 17 L CA 0.952 55.745 54.840 -0.078 0.000 0.834 17 L CB -0.415 41.629 42.059 -0.026 0.000 0.944 17 L HN 0.339 nan 8.230 nan 0.000 0.451 18 N N 1.104 119.794 118.700 -0.016 0.000 2.348 18 N HA -0.204 4.535 4.740 -0.001 0.000 0.185 18 N C 1.362 176.865 175.510 -0.012 0.000 1.019 18 N CA 1.281 54.334 53.050 0.006 0.000 0.880 18 N CB -0.262 38.234 38.487 0.014 0.000 0.965 18 N HN 0.428 nan 8.380 nan 0.000 0.437 19 L N 0.460 121.660 121.223 -0.039 0.000 2.653 19 L HA 0.277 4.617 4.340 -0.001 0.000 0.231 19 L C 0.373 177.213 176.870 -0.050 0.000 1.153 19 L CA -0.681 54.135 54.840 -0.039 0.000 0.933 19 L CB -0.115 41.919 42.059 -0.042 0.000 1.175 19 L HN 0.048 nan 8.230 nan 0.000 0.473 20 L N 1.091 122.276 121.223 -0.062 0.000 2.525 20 L HA 0.221 4.561 4.340 -0.001 0.000 0.278 20 L C 1.286 178.147 176.870 -0.014 0.000 1.218 20 L CA 1.523 56.325 54.840 -0.063 0.000 0.878 20 L CB 0.515 42.549 42.059 -0.042 0.000 1.127 20 L HN 0.354 nan 8.230 nan 0.000 0.492 21 G N 2.581 111.391 108.800 0.017 0.000 2.225 21 G HA2 -0.317 3.643 3.960 -0.001 0.000 0.254 21 G HA3 -0.317 3.643 3.960 -0.001 0.000 0.254 21 G C 0.832 175.746 174.900 0.023 0.000 0.988 21 G CA 0.561 45.678 45.100 0.028 0.000 0.625 21 G HN 0.655 nan 8.290 nan 0.000 0.527 22 Q N -0.117 119.692 119.800 0.014 0.000 2.425 22 Q HA 0.210 4.550 4.340 -0.001 0.000 0.204 22 Q C 1.228 177.242 176.000 0.025 0.000 0.933 22 Q CA 1.053 56.864 55.803 0.014 0.000 0.939 22 Q CB 0.274 29.014 28.738 0.004 0.000 1.044 22 Q HN 0.863 nan 8.270 nan 0.000 0.513 23 R N -2.191 118.335 120.500 0.042 0.000 2.752 23 R HA 0.168 4.508 4.340 -0.001 0.000 0.277 23 R C -1.177 175.183 176.300 0.100 0.000 1.024 23 R CA -0.963 55.171 56.100 0.056 0.000 0.866 23 R CB 0.365 30.694 30.300 0.047 0.000 1.278 23 R HN -0.251 nan 8.270 nan 0.000 0.473 24 Q N -0.428 119.430 119.800 0.097 0.000 2.439 24 Q HA -0.102 4.238 4.340 -0.001 0.000 0.325 24 Q C -1.562 174.511 176.000 0.121 0.000 1.372 24 Q CA 1.023 56.898 55.803 0.119 0.000 0.909 24 Q CB -0.919 27.946 28.738 0.211 0.000 1.167 24 Q HN 0.640 nan 8.270 nan 0.000 0.418 25 P HA -0.175 nan 4.420 nan 0.000 0.220 25 P C 0.745 178.067 177.300 0.036 0.000 1.148 25 P CA 1.394 64.535 63.100 0.068 0.000 0.803 25 P CB 0.247 31.974 31.700 0.046 0.000 0.782 26 E N 0.033 120.241 120.200 0.013 0.000 2.150 26 E HA -0.095 4.255 4.350 -0.001 0.000 0.193 26 E C 2.147 178.712 176.600 -0.059 0.000 0.985 26 E CA 1.002 57.394 56.400 -0.015 0.000 0.814 26 E CB -1.043 28.648 29.700 -0.016 0.000 0.752 26 E HN 0.332 nan 8.360 nan 0.000 0.466 27 I N -1.326 119.183 120.570 -0.103 0.000 2.556 27 I HA -0.076 4.094 4.170 -0.001 0.000 0.251 27 I C 1.297 177.178 176.117 -0.393 0.000 1.105 27 I CA 0.833 61.955 61.300 -0.296 0.000 1.436 27 I CB 0.125 37.853 38.000 -0.454 0.000 1.139 27 I HN 0.034 nan 8.210 nan 0.000 0.438 28 Y N 0.664 120.984 120.300 0.033 0.000 2.481 28 Y HA 0.417 4.967 4.550 -0.000 0.000 0.247 28 Y C 1.152 177.076 175.900 0.039 0.000 1.151 28 Y CA 0.127 58.254 58.100 0.044 0.000 1.238 28 Y CB 0.810 39.297 38.460 0.045 0.000 1.179 28 Y HN 0.199 nan 8.280 nan 0.000 0.524 29 G N 0.098 108.984 108.800 0.143 0.000 2.757 29 G HA2 -0.217 3.742 3.960 -0.001 0.000 0.638 29 G HA3 -0.217 3.742 3.960 -0.001 0.000 0.638 29 G C 0.308 175.259 174.900 0.084 0.000 1.344 29 G CA -0.139 45.017 45.100 0.093 0.000 0.855 29 G HN 0.063 nan 8.290 nan 0.000 0.537 30 S N 0.253 115.983 115.700 0.051 0.000 2.539 30 S HA 0.228 4.698 4.470 -0.001 0.000 0.221 30 S C 0.371 174.984 174.600 0.021 0.000 0.987 30 S CA 0.124 58.346 58.200 0.036 0.000 0.929 30 S CB 0.168 63.382 63.200 0.024 0.000 0.832 30 S HN 0.598 nan 8.310 nan 0.000 0.492 31 D N 3.393 123.804 120.400 0.019 0.000 2.382 31 D HA 0.190 4.829 4.640 -0.001 0.000 0.245 31 D C 0.743 177.038 176.300 -0.009 0.000 1.120 31 D CA 0.391 54.389 54.000 -0.004 0.000 0.890 31 D CB 1.193 41.985 40.800 -0.014 0.000 1.201 31 D HN 0.290 nan 8.370 nan 0.000 0.433 32 T N -1.060 113.477 114.554 -0.029 0.000 2.824 32 T HA 0.155 4.504 4.350 -0.001 0.000 0.277 32 T C 1.242 175.909 174.700 -0.055 0.000 0.975 32 T CA -0.785 61.296 62.100 -0.032 0.000 0.966 32 T CB 0.858 69.705 68.868 -0.035 0.000 1.054 32 T HN 0.109 nan 8.240 nan 0.000 0.533 33 L N 1.025 122.227 121.223 -0.035 0.000 2.141 33 L HA 0.173 4.512 4.340 -0.001 0.000 0.209 33 L C 2.769 179.559 176.870 -0.133 0.000 1.094 33 L CA 2.063 56.890 54.840 -0.021 0.000 0.763 33 L CB -1.454 40.649 42.059 0.074 0.000 0.908 33 L HN 0.943 nan 8.230 nan 0.000 0.437 34 A N -0.891 121.855 122.820 -0.123 0.000 1.902 34 A HA -0.214 4.106 4.320 -0.001 0.000 0.217 34 A C 1.986 179.434 177.584 -0.227 0.000 1.181 34 A CA 1.810 53.733 52.037 -0.189 0.000 0.623 34 A CB -0.701 18.231 19.000 -0.113 0.000 0.818 34 A HN 0.475 nan 8.150 nan 0.000 0.443 35 D N -0.091 120.212 120.400 -0.161 0.000 2.123 35 D HA -0.130 4.510 4.640 -0.001 0.000 0.196 35 D C 2.074 178.248 176.300 -0.210 0.000 0.992 35 D CA 1.621 55.530 54.000 -0.151 0.000 0.833 35 D CB -0.504 40.238 40.800 -0.096 0.000 0.954 35 D HN 0.238 nan 8.370 nan 0.000 0.455 36 V N 1.065 120.827 119.914 -0.253 0.000 2.343 36 V HA -0.223 3.897 4.120 -0.001 0.000 0.247 36 V C 2.486 178.286 176.094 -0.490 0.000 1.051 36 V CA 1.772 63.874 62.300 -0.329 0.000 1.036 36 V CB -0.503 31.090 31.823 -0.384 0.000 0.654 36 V HN 0.227 nan 8.190 nan 0.000 0.451 37 E N 0.545 120.223 120.200 -0.870 0.000 2.097 37 E HA -0.272 4.078 4.350 -0.001 0.000 0.196 37 E C 2.195 178.492 176.600 -0.504 0.000 1.000 37 E CA 1.610 57.287 56.400 -1.206 0.000 0.804 37 E CB -0.265 28.603 29.700 -1.386 0.000 0.740 37 E HN 0.568 nan 8.360 nan 0.000 0.454 38 A N 0.809 123.421 122.820 -0.347 0.000 1.972 38 A HA -0.122 4.198 4.320 -0.001 0.000 0.219 38 A C 2.189 179.691 177.584 -0.137 0.000 1.169 38 A CA 0.948 52.868 52.037 -0.195 0.000 0.635 38 A CB -0.528 18.382 19.000 -0.150 0.000 0.810 38 A HN 0.335 nan 8.150 nan 0.000 0.446 39 L N -0.993 120.145 121.223 -0.142 0.000 2.046 39 L HA -0.240 4.100 4.340 -0.001 0.000 0.208 39 L C 2.669 179.515 176.870 -0.039 0.000 1.077 39 L CA 1.302 56.095 54.840 -0.078 0.000 0.747 39 L CB -0.523 41.492 42.059 -0.072 0.000 0.896 39 L HN 0.498 nan 8.230 nan 0.000 0.432 40 C N -1.350 117.920 119.300 -0.051 0.000 2.446 40 C HA -0.103 4.357 4.460 -0.001 0.000 0.277 40 C C 2.788 177.798 174.990 0.034 0.000 1.275 40 C CA 0.218 59.261 59.018 0.041 0.000 1.727 40 C CB -0.409 27.400 27.740 0.116 0.000 2.010 40 C HN 0.330 nan 8.230 nan 0.000 0.486 41 V N 1.251 121.152 119.914 -0.021 0.000 2.255 41 V HA -0.280 3.840 4.120 -0.001 0.000 0.247 41 V C 2.504 178.602 176.094 0.006 0.000 1.051 41 V CA 1.958 64.251 62.300 -0.010 0.000 1.018 41 V CB -0.605 31.189 31.823 -0.048 0.000 0.641 41 V HN 0.570 nan 8.190 nan 0.000 0.445 42 K N -0.116 120.280 120.400 -0.007 0.000 2.057 42 K HA -0.126 4.194 4.320 -0.001 0.000 0.207 42 K C 2.294 178.914 176.600 0.033 0.000 1.049 42 K CA 1.450 57.739 56.287 0.004 0.000 0.931 42 K CB -0.405 32.090 32.500 -0.009 0.000 0.714 42 K HN 0.487 nan 8.250 nan 0.000 0.440 43 A N 1.467 124.321 122.820 0.056 0.000 1.930 43 A HA -0.093 4.226 4.320 -0.001 0.000 0.217 43 A C 2.346 180.031 177.584 0.168 0.000 1.175 43 A CA 1.778 53.881 52.037 0.109 0.000 0.627 43 A CB -0.548 18.523 19.000 0.120 0.000 0.815 43 A HN 0.333 nan 8.150 nan 0.000 0.443 44 A N -0.178 122.720 122.820 0.130 0.000 1.930 44 A HA 0.224 4.543 4.320 -0.001 0.000 0.217 44 A C 2.440 180.099 177.584 0.126 0.000 1.175 44 A CA 1.782 53.907 52.037 0.146 0.000 0.627 44 A CB -0.895 18.167 19.000 0.102 0.000 0.815 44 A HN 1.043 nan 8.150 nan 0.000 0.443 45 A N -0.149 122.711 122.820 0.068 0.000 2.019 45 A HA 0.194 4.514 4.320 -0.001 0.000 0.219 45 A C 2.332 179.913 177.584 -0.005 0.000 1.164 45 A CA 1.721 53.775 52.037 0.029 0.000 0.644 45 A CB -0.770 18.236 19.000 0.009 0.000 0.805 45 A HN 1.039 nan 8.150 nan 0.000 0.449 46 A N -1.564 121.239 122.820 -0.028 0.000 2.121 46 A HA -0.115 4.205 4.320 -0.001 0.000 0.218 46 A C 1.651 178.985 177.584 -0.417 0.000 1.154 46 A CA 1.200 53.131 52.037 -0.176 0.000 0.679 46 A CB -0.615 18.280 19.000 -0.175 0.000 0.795 46 A HN 0.669 nan 8.150 nan 0.000 0.458 47 H N -1.612 117.473 119.070 0.024 0.000 2.542 47 H HA 0.276 4.832 4.556 -0.001 0.000 0.283 47 H C 1.502 176.841 175.328 0.018 0.000 1.059 47 H CA 0.473 56.535 56.048 0.023 0.000 1.162 47 H CB 0.239 30.019 29.762 0.030 0.000 1.539 47 H HN 0.590 nan 8.280 nan 0.000 0.543 48 G N 0.948 109.783 108.800 0.058 0.000 2.148 48 G HA2 -0.240 3.719 3.960 -0.001 0.000 0.254 48 G HA3 -0.240 3.719 3.960 -0.001 0.000 0.254 48 G C 0.683 175.615 174.900 0.053 0.000 0.981 48 G CA 0.294 45.420 45.100 0.043 0.000 0.670 48 G HN 0.705 nan 8.290 nan 0.000 0.528 49 G N -1.320 107.527 108.800 0.078 0.000 2.753 49 G HA2 0.956 4.916 3.960 -0.001 0.000 0.285 49 G HA3 0.956 4.916 3.960 -0.001 0.000 0.285 49 G C -0.024 174.907 174.900 0.052 0.000 1.344 49 G CA 0.582 45.721 45.100 0.064 0.000 1.050 49 G HN 1.389 nan 8.290 nan 0.000 0.532 50 T N -3.150 111.432 114.554 0.045 0.000 2.883 50 T HA 0.692 5.042 4.350 -0.001 0.000 0.296 50 T C -0.532 174.203 174.700 0.060 0.000 1.117 50 T CA -0.360 61.763 62.100 0.039 0.000 1.006 50 T CB 1.347 70.225 68.868 0.017 0.000 1.191 50 T HN 1.523 nan 8.240 nan 0.000 0.508 51 V N -1.452 118.503 119.914 0.068 0.000 3.001 51 V HA 0.859 4.979 4.120 -0.001 0.000 0.314 51 V C -1.541 174.618 176.094 0.108 0.000 1.099 51 V CA -0.829 61.536 62.300 0.108 0.000 0.989 51 V CB 2.005 33.915 31.823 0.145 0.000 1.040 51 V HN 1.035 nan 8.190 nan 0.000 0.434 52 D N 2.455 122.937 120.400 0.137 0.000 2.420 52 D HA 0.346 4.986 4.640 -0.001 0.000 0.255 52 D C -1.416 174.931 176.300 0.079 0.000 1.185 52 D CA -0.253 53.811 54.000 0.108 0.000 0.904 52 D CB 1.002 41.910 40.800 0.179 0.000 1.102 52 D HN 0.592 nan 8.370 nan 0.000 0.534 53 F N 3.772 123.681 119.950 -0.069 0.000 2.415 53 F HA 0.522 5.048 4.527 -0.001 0.000 0.348 53 F C -0.039 175.688 175.800 -0.122 0.000 1.119 53 F CA -0.436 57.519 58.000 -0.075 0.000 1.069 53 F CB 0.611 39.578 39.000 -0.056 0.000 1.124 53 F HN 0.126 nan 8.300 nan 0.000 0.472 54 R N 4.132 124.452 120.500 -0.300 0.000 2.808 54 R HA 0.446 4.785 4.340 -0.001 0.000 0.272 54 R C -1.554 174.681 176.300 -0.108 0.000 0.995 54 R CA -1.203 54.749 56.100 -0.246 0.000 0.917 54 R CB 2.309 32.202 30.300 -0.679 0.000 1.217 54 R HN 0.521 nan 8.270 nan 0.000 0.471 55 Q N 1.319 121.207 119.800 0.147 0.000 2.345 55 Q HA 0.465 4.805 4.340 -0.001 0.000 0.275 55 Q C -1.827 174.382 176.000 0.349 0.000 1.063 55 Q CA -0.281 55.642 55.803 0.199 0.000 0.819 55 Q CB 2.753 31.562 28.738 0.118 0.000 1.356 55 Q HN 0.620 nan 8.270 nan 0.000 0.418 56 S N 2.396 118.238 115.700 0.236 0.000 2.537 56 S HA 0.476 4.946 4.470 -0.001 0.000 0.270 56 S C -0.493 174.122 174.600 0.023 0.000 1.142 56 S CA -0.467 57.809 58.200 0.126 0.000 0.870 56 S CB 1.001 64.147 63.200 -0.090 0.000 1.112 56 S HN 0.679 nan 8.310 nan 0.000 0.466 57 N N 1.662 120.307 118.700 -0.090 0.000 2.336 57 N HA 0.102 4.842 4.740 -0.001 0.000 0.189 57 N C -0.581 174.796 175.510 -0.222 0.000 1.113 57 N CA 0.389 53.312 53.050 -0.211 0.000 0.858 57 N CB 0.006 38.295 38.487 -0.329 0.000 0.970 57 N HN 0.586 nan 8.380 nan 0.000 0.471 58 H N 0.609 119.716 119.070 0.061 0.000 2.541 58 H HA 0.100 4.656 4.556 -0.000 0.000 0.316 58 H C 0.922 176.167 175.328 -0.138 0.000 1.043 58 H CA -0.216 55.819 56.048 -0.021 0.000 1.232 58 H CB 1.989 31.669 29.762 -0.136 0.000 1.406 58 H HN 0.220 nan 8.280 nan 0.000 0.469 59 E N 3.305 123.350 120.200 -0.258 0.000 2.070 59 E HA -0.166 4.184 4.350 -0.001 0.000 0.197 59 E C 1.899 178.293 176.600 -0.343 0.000 1.004 59 E CA 1.511 57.561 56.400 -0.584 0.000 0.805 59 E CB -0.111 29.048 29.700 -0.902 0.000 0.744 59 E HN 0.880 nan 8.360 nan 0.000 0.451 60 G N 0.299 108.948 108.800 -0.252 0.000 2.484 60 G HA2 -0.257 3.703 3.960 -0.001 0.000 0.218 60 G HA3 -0.257 3.703 3.960 -0.001 0.000 0.218 60 G C 1.356 176.070 174.900 -0.310 0.000 1.130 60 G CA 0.653 45.607 45.100 -0.243 0.000 0.784 60 G HN 0.409 nan 8.290 nan 0.000 0.543 61 E N 0.056 120.035 120.200 -0.369 0.000 2.072 61 E HA -0.024 4.325 4.350 -0.001 0.000 0.190 61 E C 2.387 178.475 176.600 -0.854 0.000 0.982 61 E CA 0.296 56.295 56.400 -0.668 0.000 0.803 61 E CB -0.172 29.101 29.700 -0.712 0.000 0.755 61 E HN 0.427 nan 8.360 nan 0.000 0.453 62 L N 0.348 121.250 121.223 -0.534 0.000 2.042 62 L HA -0.205 4.135 4.340 -0.001 0.000 0.210 62 L C 2.543 179.279 176.870 -0.224 0.000 1.076 62 L CA 0.857 55.528 54.840 -0.281 0.000 0.749 62 L CB -0.463 41.526 42.059 -0.116 0.000 0.893 62 L HN 0.101 nan 8.230 nan 0.000 0.432 63 V N -0.182 119.555 119.914 -0.296 0.000 2.287 63 V HA -0.323 3.796 4.120 -0.001 0.000 0.248 63 V C 2.187 177.962 176.094 -0.531 0.000 1.053 63 V CA 2.035 64.109 62.300 -0.376 0.000 1.027 63 V CB -0.545 31.073 31.823 -0.341 0.000 0.646 63 V HN 0.447 nan 8.190 nan 0.000 0.447 64 D N -1.042 119.121 120.400 -0.395 0.000 2.133 64 D HA -0.201 4.439 4.640 -0.001 0.000 0.195 64 D C 1.911 178.219 176.300 0.013 0.000 0.997 64 D CA 1.328 55.197 54.000 -0.218 0.000 0.840 64 D CB -0.254 40.439 40.800 -0.180 0.000 0.947 64 D HN 0.544 nan 8.370 nan 0.000 0.452 65 W N 0.853 122.069 121.300 -0.139 0.000 2.436 65 W HA 0.121 4.780 4.660 -0.001 0.000 0.284 65 W C 2.325 178.764 176.519 -0.132 0.000 1.225 65 W CA -0.196 57.080 57.345 -0.114 0.000 1.271 65 W CB -0.988 28.410 29.460 -0.104 0.000 1.114 65 W HN 0.027 nan 8.180 nan 0.000 0.559 66 I N -0.773 119.833 120.570 0.061 0.000 2.226 66 I HA -0.323 3.847 4.170 -0.001 0.000 0.245 66 I C 2.253 178.427 176.117 0.095 0.000 1.100 66 I CA 1.554 62.866 61.300 0.019 0.000 1.374 66 I CB -0.698 37.283 38.000 -0.031 0.000 1.057 66 I HN 0.035 nan 8.210 nan 0.000 0.413 67 H N -0.147 118.950 119.070 0.045 0.000 2.387 67 H HA -0.210 4.346 4.556 -0.001 0.000 0.299 67 H C 2.225 177.587 175.328 0.056 0.000 1.090 67 H CA 1.293 57.365 56.048 0.040 0.000 1.332 67 H CB 0.051 29.833 29.762 0.033 0.000 1.386 67 H HN 0.392 nan 8.280 nan 0.000 0.516 68 E N 1.109 121.423 120.200 0.191 0.000 2.051 68 E HA -0.195 4.155 4.350 -0.001 0.000 0.192 68 E C 2.461 179.136 176.600 0.125 0.000 0.991 68 E CA 0.851 57.339 56.400 0.145 0.000 0.799 68 E CB -0.070 29.711 29.700 0.136 0.000 0.748 68 E HN 0.452 nan 8.360 nan 0.000 0.449 69 A N 1.787 124.610 122.820 0.005 0.000 1.908 69 A HA -0.244 4.076 4.320 -0.001 0.000 0.218 69 A C 2.224 179.875 177.584 0.112 0.000 1.181 69 A CA 1.763 53.774 52.037 -0.043 0.000 0.627 69 A CB -0.728 18.170 19.000 -0.169 0.000 0.818 69 A HN 0.319 nan 8.150 nan 0.000 0.445 70 R N -0.443 120.115 120.500 0.097 0.000 2.117 70 R HA -0.138 4.202 4.340 -0.001 0.000 0.243 70 R C 1.659 178.014 176.300 0.091 0.000 1.143 70 R CA 1.977 58.132 56.100 0.091 0.000 0.968 70 R CB -0.319 30.037 30.300 0.094 0.000 0.863 70 R HN 0.543 nan 8.270 nan 0.000 0.444 71 L N -0.574 120.714 121.223 0.109 0.000 2.408 71 L HA 0.092 4.432 4.340 -0.001 0.000 0.215 71 L C 1.262 178.189 176.870 0.095 0.000 1.081 71 L CA 0.390 55.283 54.840 0.087 0.000 0.840 71 L CB 0.029 42.136 42.059 0.079 0.000 1.002 71 L HN 0.186 nan 8.230 nan 0.000 0.468 72 N N -1.977 116.824 118.700 0.169 0.000 2.171 72 N HA 0.110 4.849 4.740 -0.001 0.000 0.212 72 N C -0.239 175.252 175.510 -0.032 0.000 1.184 72 N CA 0.096 53.201 53.050 0.092 0.000 0.888 72 N CB 0.855 39.416 38.487 0.123 0.000 1.038 72 N HN 0.281 nan 8.380 nan 0.000 0.517 73 H N -0.869 118.210 119.070 0.015 0.000 2.771 73 H HA 0.251 4.807 4.556 -0.001 0.000 0.367 73 H C 1.017 176.353 175.328 0.015 0.000 1.172 73 H CA -0.925 55.131 56.048 0.012 0.000 1.186 73 H CB 1.445 31.212 29.762 0.009 0.000 1.790 73 H HN 0.062 nan 8.280 nan 0.000 0.556 74 C N -0.515 118.855 119.300 0.117 0.000 2.697 74 C HA 0.729 5.189 4.460 -0.001 0.000 0.267 74 C C 0.927 175.958 174.990 0.069 0.000 1.278 74 C CA 0.387 59.447 59.018 0.069 0.000 1.708 74 C CB -1.237 26.527 27.740 0.041 0.000 1.860 74 C HN 0.901 nan 8.230 nan 0.000 0.589 75 G N -0.128 108.726 108.800 0.090 0.000 2.356 75 G HA2 0.527 4.486 3.960 -0.001 0.000 0.294 75 G HA3 0.527 4.486 3.960 -0.001 0.000 0.294 75 G C -1.926 173.005 174.900 0.052 0.000 1.423 75 G CA -0.666 44.469 45.100 0.058 0.000 0.806 75 G HN 0.260 nan 8.290 nan 0.000 0.527 76 I N 0.281 120.866 120.570 0.025 0.000 2.499 76 I HA 0.453 4.623 4.170 -0.001 0.000 0.288 76 I C -0.522 175.594 176.117 -0.003 0.000 1.048 76 I CA -1.114 60.188 61.300 0.002 0.000 1.062 76 I CB 2.388 40.382 38.000 -0.009 0.000 1.238 76 I HN 0.245 nan 8.210 nan 0.000 0.426 77 V N 7.185 127.097 119.914 -0.004 0.000 2.370 77 V HA 0.492 4.611 4.120 -0.001 0.000 0.283 77 V C -0.278 175.784 176.094 -0.052 0.000 1.023 77 V CA -0.522 61.767 62.300 -0.020 0.000 0.857 77 V CB 1.917 33.758 31.823 0.031 0.000 0.985 77 V HN 0.532 nan 8.190 nan 0.000 0.443 78 I N 4.563 125.076 120.570 -0.094 0.000 2.533 78 I HA 0.540 4.710 4.170 -0.001 0.000 0.290 78 I C -0.902 175.106 176.117 -0.182 0.000 1.056 78 I CA -0.495 60.745 61.300 -0.099 0.000 1.057 78 I CB 1.981 39.946 38.000 -0.060 0.000 1.240 78 I HN 0.603 nan 8.210 nan 0.000 0.423 79 N N 9.160 127.766 118.700 -0.156 0.000 2.621 79 N HA 0.442 5.181 4.740 -0.001 0.000 0.237 79 N C -2.284 173.179 175.510 -0.078 0.000 0.997 79 N CA -2.477 50.456 53.050 -0.196 0.000 0.918 79 N CB 1.475 39.893 38.487 -0.115 0.000 1.122 79 N HN 0.330 nan 8.380 nan 0.000 0.510 80 P HA 0.119 nan 4.420 nan 0.000 0.241 80 P C 0.523 177.831 177.300 0.012 0.000 1.191 80 P CA 0.500 63.609 63.100 0.015 0.000 0.771 80 P CB 0.178 31.898 31.700 0.033 0.000 0.929 81 A N 0.848 123.678 122.820 0.016 0.000 5.584 81 A HA -0.301 4.019 4.320 -0.001 0.000 0.303 81 A C 2.024 179.587 177.584 -0.035 0.000 1.923 81 A CA 1.837 53.884 52.037 0.016 0.000 0.717 81 A CB -2.175 16.792 19.000 -0.055 0.000 1.281 81 A HN 0.298 nan 8.150 nan 0.000 0.379 82 A N -2.377 120.383 122.820 -0.099 0.000 1.978 82 A HA -0.003 4.317 4.320 -0.001 0.000 0.220 82 A C 1.834 179.400 177.584 -0.029 0.000 1.170 82 A CA 2.343 54.358 52.037 -0.037 0.000 0.636 82 A CB -0.858 18.067 19.000 -0.124 0.000 0.810 82 A HN 1.014 nan 8.150 nan 0.000 0.448 83 Y N 0.401 120.703 120.300 0.004 0.000 2.497 83 Y HA -0.154 4.396 4.550 -0.001 0.000 0.292 83 Y C 2.760 178.642 175.900 -0.030 0.000 1.137 83 Y CA 0.422 58.520 58.100 -0.002 0.000 1.285 83 Y CB -0.155 38.294 38.460 -0.020 0.000 0.991 83 Y HN 0.307 nan 8.280 nan 0.000 0.556 84 S N -0.749 114.921 115.700 -0.049 0.000 2.400 84 S HA -0.201 4.268 4.470 -0.001 0.000 0.232 84 S C 1.264 175.765 174.600 -0.165 0.000 1.025 84 S CA 1.373 59.469 58.200 -0.173 0.000 0.993 84 S CB -0.316 62.625 63.200 -0.432 0.000 0.808 84 S HN 0.595 nan 8.310 nan 0.000 0.478 85 H N 0.212 119.414 119.070 0.220 0.000 2.562 85 H HA 0.178 4.734 4.556 -0.001 0.000 0.267 85 H C 2.218 177.778 175.328 0.386 0.000 0.959 85 H CA 1.534 57.723 56.048 0.234 0.000 1.204 85 H CB -0.190 29.704 29.762 0.220 0.000 1.430 85 H HN 0.616 nan 8.280 nan 0.000 0.545 86 T N -3.195 111.623 114.554 0.439 0.000 2.955 86 T HA 0.108 4.457 4.350 -0.001 0.000 0.251 86 T C 1.032 175.854 174.700 0.204 0.000 1.002 86 T CA -0.176 62.152 62.100 0.379 0.000 0.970 86 T CB 0.049 69.085 68.868 0.281 0.000 1.091 86 T HN 0.020 nan 8.240 nan 0.000 0.495 87 S N 1.465 117.259 115.700 0.158 0.000 2.415 87 S HA 0.432 4.902 4.470 -0.001 0.000 0.313 87 S C 1.131 175.586 174.600 -0.242 0.000 1.067 87 S CA -0.620 57.538 58.200 -0.070 0.000 1.099 87 S CB 0.395 63.548 63.200 -0.079 0.000 0.991 87 S HN 0.257 nan 8.310 nan 0.000 0.491 88 V N 5.409 125.055 119.914 -0.445 0.000 2.667 88 V HA -0.103 4.017 4.120 -0.001 0.000 0.252 88 V C 2.606 178.575 176.094 -0.208 0.000 1.065 88 V CA 1.993 64.025 62.300 -0.447 0.000 1.083 88 V CB -1.058 30.505 31.823 -0.433 0.000 0.692 88 V HN 0.892 nan 8.190 nan 0.000 0.468 89 A N 0.075 122.787 122.820 -0.179 0.000 1.902 89 A HA -0.149 4.171 4.320 -0.001 0.000 0.217 89 A C 2.175 179.693 177.584 -0.110 0.000 1.181 89 A CA 1.753 53.710 52.037 -0.133 0.000 0.623 89 A CB -0.446 18.461 19.000 -0.155 0.000 0.818 89 A HN 0.498 nan 8.150 nan 0.000 0.443 90 I N -0.781 119.719 120.570 -0.117 0.000 2.353 90 I HA -0.179 3.990 4.170 -0.001 0.000 0.248 90 I C 2.394 178.493 176.117 -0.030 0.000 1.119 90 I CA 0.948 62.201 61.300 -0.079 0.000 1.417 90 I CB -0.206 37.755 38.000 -0.065 0.000 1.078 90 I HN 0.426 nan 8.210 nan 0.000 0.421 91 L N 0.899 122.112 121.223 -0.017 0.000 2.012 91 L HA -0.264 4.076 4.340 -0.001 0.000 0.210 91 L C 1.897 178.775 176.870 0.014 0.000 1.073 91 L CA 2.097 56.950 54.840 0.020 0.000 0.748 91 L CB -0.781 41.311 42.059 0.057 0.000 0.891 91 L HN 0.165 nan 8.230 nan 0.000 0.431 92 D N -0.136 120.259 120.400 -0.009 0.000 2.144 92 D HA -0.102 4.537 4.640 -0.001 0.000 0.200 92 D C 2.214 178.538 176.300 0.042 0.000 0.978 92 D CA 1.462 55.468 54.000 0.010 0.000 0.833 92 D CB -0.180 40.617 40.800 -0.006 0.000 0.961 92 D HN 0.533 nan 8.370 nan 0.000 0.470 93 A N 0.697 123.541 122.820 0.040 0.000 1.902 93 A HA -0.120 4.199 4.320 -0.001 0.000 0.217 93 A C 2.371 180.004 177.584 0.081 0.000 1.181 93 A CA 0.897 52.990 52.037 0.093 0.000 0.623 93 A CB -0.801 18.176 19.000 -0.038 0.000 0.818 93 A HN 0.215 nan 8.150 nan 0.000 0.443 94 L N -0.164 121.083 121.223 0.040 0.000 2.131 94 L HA -0.193 4.147 4.340 -0.001 0.000 0.210 94 L C 2.010 178.907 176.870 0.044 0.000 1.092 94 L CA 1.014 55.878 54.840 0.040 0.000 0.759 94 L CB -0.641 41.434 42.059 0.027 0.000 0.903 94 L HN 0.347 nan 8.230 nan 0.000 0.435 95 N N -0.398 118.327 118.700 0.043 0.000 2.364 95 N HA -0.143 4.596 4.740 -0.001 0.000 0.183 95 N C 1.908 177.439 175.510 0.036 0.000 1.022 95 N CA 1.734 54.807 53.050 0.037 0.000 0.883 95 N CB -0.381 38.126 38.487 0.034 0.000 0.965 95 N HN 0.447 nan 8.380 nan 0.000 0.438 96 T N -3.053 111.529 114.554 0.047 0.000 3.118 96 T HA 0.002 4.352 4.350 -0.001 0.000 0.260 96 T C 1.185 175.907 174.700 0.037 0.000 1.139 96 T CA 0.216 62.337 62.100 0.034 0.000 1.085 96 T CB -0.625 68.260 68.868 0.029 0.000 0.934 96 T HN 0.084 nan 8.240 nan 0.000 0.518 97 C N 3.579 122.907 119.300 0.046 0.000 2.874 97 C HA 0.295 4.754 4.460 -0.001 0.000 0.523 97 C C 0.306 175.316 174.990 0.032 0.000 1.234 97 C CA -1.633 57.411 59.018 0.043 0.000 1.485 97 C CB -2.053 25.716 27.740 0.049 0.000 1.916 97 C HN 0.501 nan 8.230 nan 0.000 0.630 98 D N 1.125 121.540 120.400 0.025 0.000 2.472 98 D HA 0.230 4.870 4.640 -0.001 0.000 0.248 98 D C 1.306 177.618 176.300 0.021 0.000 1.174 98 D CA 1.725 55.737 54.000 0.020 0.000 0.883 98 D CB 0.704 41.513 40.800 0.015 0.000 1.149 98 D HN 0.750 nan 8.370 nan 0.000 0.488 99 G N 1.860 110.671 108.800 0.020 0.000 2.205 99 G HA2 -0.301 3.658 3.960 -0.001 0.000 0.261 99 G HA3 -0.301 3.658 3.960 -0.001 0.000 0.261 99 G C 0.241 175.154 174.900 0.021 0.000 0.980 99 G CA 0.072 45.183 45.100 0.018 0.000 0.632 99 G HN 0.481 nan 8.290 nan 0.000 0.533 100 L N 2.706 123.944 121.223 0.025 0.000 2.305 100 L HA 0.657 4.997 4.340 -0.001 0.000 0.281 100 L C -1.846 175.039 176.870 0.024 0.000 1.085 100 L CA -2.211 52.646 54.840 0.029 0.000 0.813 100 L CB 0.652 42.733 42.059 0.037 0.000 1.157 100 L HN -0.072 nan 8.230 nan 0.000 0.436 101 P HA 0.183 nan 4.420 nan 0.000 0.271 101 P C -1.292 176.017 177.300 0.015 0.000 1.220 101 P CA -0.046 63.064 63.100 0.016 0.000 0.768 101 P CB 0.945 32.653 31.700 0.012 0.000 0.848 102 V N 4.639 124.559 119.914 0.010 0.000 2.638 102 V HA 0.372 4.492 4.120 -0.001 0.000 0.306 102 V C -0.180 175.912 176.094 -0.004 0.000 1.052 102 V CA -0.655 61.648 62.300 0.004 0.000 0.885 102 V CB 2.540 34.367 31.823 0.007 0.000 0.999 102 V HN 0.206 nan 8.190 nan 0.000 0.424 103 V N 3.796 123.701 119.914 -0.015 0.000 2.531 103 V HA 0.453 4.572 4.120 -0.001 0.000 0.301 103 V C -0.171 175.883 176.094 -0.067 0.000 1.034 103 V CA -0.655 61.629 62.300 -0.027 0.000 0.865 103 V CB 1.873 33.688 31.823 -0.014 0.000 0.995 103 V HN 0.953 nan 8.190 nan 0.000 0.424 104 E N 3.499 123.650 120.200 -0.083 0.000 2.249 104 E HA 0.631 4.981 4.350 -0.001 0.000 0.280 104 E C -1.546 174.907 176.600 -0.245 0.000 1.016 104 E CA -0.387 55.914 56.400 -0.166 0.000 0.830 104 E CB 1.807 31.437 29.700 -0.115 0.000 1.081 104 E HN 0.484 nan 8.360 nan 0.000 0.395 105 V N 5.230 124.894 119.914 -0.415 0.000 2.588 105 V HA 0.286 4.406 4.120 -0.001 0.000 0.304 105 V C -0.807 174.904 176.094 -0.638 0.000 1.042 105 V CA -0.832 61.192 62.300 -0.460 0.000 0.877 105 V CB 1.733 33.184 31.823 -0.620 0.000 0.996 105 V HN 0.702 nan 8.190 nan 0.000 0.425 106 H N 4.729 123.741 119.070 -0.097 0.000 2.505 106 H HA 0.487 5.042 4.556 -0.001 0.000 0.338 106 H C 0.790 176.123 175.328 0.009 0.000 1.057 106 H CA -0.494 55.539 56.048 -0.025 0.000 1.202 106 H CB 2.452 32.210 29.762 -0.007 0.000 1.466 106 H HN 0.511 nan 8.280 nan 0.000 0.499 107 I N 1.380 122.065 120.570 0.191 0.000 2.179 107 I HA -0.214 3.955 4.170 -0.001 0.000 0.242 107 I C 1.423 177.609 176.117 0.117 0.000 1.088 107 I CA 1.052 62.471 61.300 0.197 0.000 1.357 107 I CB 0.033 38.246 38.000 0.355 0.000 1.051 107 I HN 0.428 nan 8.210 nan 0.000 0.409 108 S N 0.874 116.624 115.700 0.082 0.000 2.645 108 S HA 0.124 4.593 4.470 -0.001 0.000 0.266 108 S C 0.190 174.780 174.600 -0.018 0.000 1.258 108 S CA -0.714 57.451 58.200 -0.058 0.000 0.990 108 S CB 1.060 64.128 63.200 -0.220 0.000 0.967 108 S HN 0.231 nan 8.310 nan 0.000 0.556 109 N N 1.282 119.949 118.700 -0.055 0.000 2.719 109 N HA 0.145 4.885 4.740 -0.001 0.000 0.243 109 N C 1.129 176.557 175.510 -0.137 0.000 1.104 109 N CA -0.812 52.210 53.050 -0.046 0.000 0.981 109 N CB -0.474 38.011 38.487 -0.004 0.000 1.290 109 N HN 0.770 nan 8.380 nan 0.000 0.513 110 I N 0.039 120.447 120.570 -0.269 0.000 2.399 110 I HA -0.232 3.938 4.170 -0.001 0.000 0.254 110 I C 1.002 176.903 176.117 -0.360 0.000 1.146 110 I CA 1.230 62.316 61.300 -0.357 0.000 1.412 110 I CB -0.327 37.381 38.000 -0.487 0.000 1.076 110 I HN 0.333 nan 8.210 nan 0.000 0.432 111 H N 1.414 120.391 119.070 -0.156 0.000 2.524 111 H HA 0.010 4.566 4.556 -0.000 0.000 0.282 111 H C 1.509 176.664 175.328 -0.288 0.000 1.016 111 H CA 1.074 56.920 56.048 -0.337 0.000 1.270 111 H CB -0.145 29.459 29.762 -0.263 0.000 1.394 111 H HN 0.661 nan 8.280 nan 0.000 0.568 112 Q N 0.332 120.097 119.800 -0.058 0.000 2.360 112 Q HA 0.118 4.458 4.340 -0.001 0.000 0.202 112 Q C 0.793 176.787 176.000 -0.010 0.000 0.915 112 Q CA -0.002 55.782 55.803 -0.032 0.000 0.943 112 Q CB 0.881 29.598 28.738 -0.035 0.000 1.064 112 Q HN 0.358 nan 8.270 nan 0.000 0.511 113 R N 0.477 120.972 120.500 -0.009 0.000 2.751 113 R HA 0.260 4.600 4.340 -0.001 0.000 0.217 113 R C -0.260 175.974 176.300 -0.109 0.000 1.436 113 R CA -0.849 55.203 56.100 -0.080 0.000 1.006 113 R CB 0.344 30.544 30.300 -0.166 0.000 2.065 113 R HN -0.036 nan 8.270 nan 0.000 0.525 114 E N 1.654 121.635 120.200 -0.365 0.000 2.442 114 E HA -0.021 4.329 4.350 -0.001 0.000 0.262 114 E C -1.863 174.243 176.600 -0.823 0.000 1.004 114 E CA -0.842 55.224 56.400 -0.556 0.000 0.928 114 E CB 0.138 29.324 29.700 -0.857 0.000 0.937 114 E HN 0.251 nan 8.360 nan 0.000 0.446 115 P HA -0.186 nan 4.420 nan 0.000 0.217 115 P C 0.736 177.631 177.300 -0.676 0.000 1.148 115 P CA 1.078 63.559 63.100 -1.031 0.000 0.828 115 P CB -0.043 31.398 31.700 -0.431 0.000 0.783 116 F N -0.908 118.829 119.950 -0.356 0.000 2.546 116 F HA 0.051 4.577 4.527 -0.000 0.000 0.298 116 F C 1.583 177.137 175.800 -0.410 0.000 1.120 116 F CA 0.531 58.374 58.000 -0.261 0.000 1.456 116 F CB -1.172 37.729 39.000 -0.166 0.000 1.088 116 F HN -0.216 nan 8.300 nan 0.000 0.572 117 R N -0.350 119.645 120.500 -0.842 0.000 2.297 117 R HA 0.093 4.433 4.340 -0.001 0.000 0.197 117 R C 1.427 177.519 176.300 -0.346 0.000 0.943 117 R CA 0.516 56.048 56.100 -0.946 0.000 1.038 117 R CB -0.643 29.209 30.300 -0.747 0.000 0.957 117 R HN 0.538 nan 8.270 nan 0.000 0.484 118 H N -0.863 118.052 119.070 -0.259 0.000 2.423 118 H HA -0.041 4.514 4.556 -0.000 0.000 0.297 118 H C 0.715 176.066 175.328 0.038 0.000 1.075 118 H CA 0.409 56.405 56.048 -0.087 0.000 1.342 118 H CB 0.193 29.953 29.762 -0.003 0.000 1.395 118 H HN 0.132 nan 8.280 nan 0.000 0.530 119 H N 0.698 119.825 119.070 0.095 0.000 2.473 119 H HA 0.270 4.826 4.556 -0.001 0.000 0.327 119 H C -0.872 174.535 175.328 0.132 0.000 1.105 119 H CA -0.258 55.826 56.048 0.061 0.000 1.280 119 H CB 1.688 31.425 29.762 -0.042 0.000 1.450 119 H HN 0.062 nan 8.280 nan 0.000 0.492 120 S N 4.401 119.708 115.700 -0.656 0.000 2.605 120 S HA 0.186 4.656 4.470 -0.001 0.000 0.308 120 S C 0.133 174.338 174.600 -0.657 0.000 1.113 120 S CA -0.655 57.272 58.200 -0.455 0.000 1.049 120 S CB 0.565 63.695 63.200 -0.116 0.000 1.001 120 S HN 0.640 nan 8.310 nan 0.000 0.480 121 Y N 3.231 123.357 120.300 -0.292 0.000 2.293 121 Y HA -0.077 4.472 4.550 -0.000 0.000 0.291 121 Y C 2.349 178.224 175.900 -0.042 0.000 1.137 121 Y CA 1.174 59.228 58.100 -0.077 0.000 1.202 121 Y CB -0.045 38.449 38.460 0.057 0.000 0.990 121 Y HN 0.596 nan 8.280 nan 0.000 0.537 122 V N -1.036 118.937 119.914 0.098 0.000 2.407 122 V HA -0.290 3.830 4.120 -0.001 0.000 0.248 122 V C 2.054 178.173 176.094 0.041 0.000 1.055 122 V CA 2.111 64.449 62.300 0.063 0.000 1.049 122 V CB -0.687 31.158 31.823 0.037 0.000 0.662 122 V HN 0.348 nan 8.190 nan 0.000 0.455 123 S N -0.460 115.251 115.700 0.019 0.000 2.469 123 S HA -0.217 4.253 4.470 -0.001 0.000 0.238 123 S C 1.862 176.483 174.600 0.036 0.000 0.998 123 S CA 1.043 59.259 58.200 0.026 0.000 0.957 123 S CB -0.278 62.936 63.200 0.023 0.000 0.764 123 S HN 0.703 nan 8.310 nan 0.000 0.514 124 Q N 0.279 120.110 119.800 0.052 0.000 2.224 124 Q HA -0.010 4.329 4.340 -0.001 0.000 0.203 124 Q C 2.222 178.258 176.000 0.060 0.000 0.970 124 Q CA 0.952 56.798 55.803 0.072 0.000 0.865 124 Q CB -0.048 28.761 28.738 0.119 0.000 0.922 124 Q HN 0.275 nan 8.270 nan 0.000 0.445 125 R N 0.596 121.128 120.500 0.053 0.000 2.257 125 R HA 0.232 4.571 4.340 -0.001 0.000 0.195 125 R C -0.060 176.258 176.300 0.030 0.000 0.921 125 R CA 0.599 56.724 56.100 0.042 0.000 1.069 125 R CB -0.024 30.302 30.300 0.043 0.000 1.115 125 R HN 0.063 nan 8.270 nan 0.000 0.571 126 A N 1.624 124.459 122.820 0.025 0.000 2.565 126 A HA 0.028 4.348 4.320 -0.001 0.000 0.237 126 A C 0.259 177.852 177.584 0.015 0.000 1.053 126 A CA 0.374 52.420 52.037 0.014 0.000 0.755 126 A CB 0.076 19.079 19.000 0.005 0.000 0.980 126 A HN 0.478 nan 8.150 nan 0.000 0.506 127 D N 2.052 122.459 120.400 0.011 0.000 2.084 127 D HA -0.038 4.602 4.640 -0.001 0.000 0.194 127 D C 1.075 177.380 176.300 0.009 0.000 0.990 127 D CA 2.059 56.065 54.000 0.010 0.000 0.826 127 D CB -0.021 40.784 40.800 0.007 0.000 0.971 127 D HN 0.682 nan 8.370 nan 0.000 0.453 128 G N -0.438 108.366 108.800 0.006 0.000 2.481 128 G HA2 0.511 4.471 3.960 -0.001 0.000 0.315 128 G HA3 0.511 4.471 3.960 -0.001 0.000 0.315 128 G C -1.230 173.677 174.900 0.010 0.000 1.231 128 G CA -0.353 44.752 45.100 0.008 0.000 0.968 128 G HN -0.016 nan 8.290 nan 0.000 0.482 129 V N 1.228 121.157 119.914 0.025 0.000 2.524 129 V HA 0.414 4.533 4.120 -0.001 0.000 0.297 129 V C -0.505 175.627 176.094 0.063 0.000 1.035 129 V CA -0.667 61.658 62.300 0.041 0.000 0.867 129 V CB 1.617 33.488 31.823 0.080 0.000 1.004 129 V HN 0.578 nan 8.190 nan 0.000 0.426 130 V N 4.067 124.013 119.914 0.052 0.000 2.384 130 V HA 0.887 5.006 4.120 -0.001 0.000 0.287 130 V C 0.283 176.441 176.094 0.106 0.000 1.020 130 V CA -0.277 62.077 62.300 0.091 0.000 0.850 130 V CB 1.581 33.469 31.823 0.108 0.000 0.987 130 V HN 1.002 nan 8.190 nan 0.000 0.436 131 A N 3.280 126.190 122.820 0.149 0.000 2.393 131 A HA 0.788 5.108 4.320 -0.001 0.000 0.306 131 A C 0.778 178.436 177.584 0.124 0.000 1.050 131 A CA -0.003 52.132 52.037 0.163 0.000 0.724 131 A CB 1.570 20.679 19.000 0.181 0.000 1.248 131 A HN 1.965 nan 8.150 nan 0.000 0.424 132 G N -0.118 108.740 108.800 0.098 0.000 2.148 132 G HA2 -0.249 3.710 3.960 -0.001 0.000 0.254 132 G HA3 -0.249 3.710 3.960 -0.001 0.000 0.254 132 G C 0.609 175.555 174.900 0.077 0.000 0.981 132 G CA 0.460 45.600 45.100 0.067 0.000 0.670 132 G HN 1.246 nan 8.290 nan 0.000 0.528 133 C N 1.225 120.582 119.300 0.096 0.000 2.589 133 C HA 0.623 5.082 4.460 -0.001 0.000 0.307 133 C C 2.001 177.012 174.990 0.035 0.000 1.328 133 C CA 0.276 59.354 59.018 0.101 0.000 1.742 133 C CB -1.408 26.455 27.740 0.205 0.000 2.037 133 C HN 1.898 nan 8.230 nan 0.000 0.592 134 G N 1.403 110.233 108.800 0.051 0.000 2.601 134 G HA2 -0.261 3.698 3.960 -0.001 0.000 0.261 134 G HA3 -0.261 3.698 3.960 -0.001 0.000 0.261 134 G C 0.789 175.746 174.900 0.096 0.000 1.289 134 G CA 0.501 45.640 45.100 0.065 0.000 0.920 134 G HN 1.018 nan 8.290 nan 0.000 0.571 135 V N -1.883 118.101 119.914 0.118 0.000 3.141 135 V HA 0.026 4.145 4.120 -0.001 0.000 0.265 135 V C 2.410 178.573 176.094 0.115 0.000 1.126 135 V CA 2.784 65.209 62.300 0.208 0.000 1.141 135 V CB -0.396 31.489 31.823 0.103 0.000 0.743 135 V HN 0.851 nan 8.190 nan 0.000 0.492 136 Q N 1.388 121.147 119.800 -0.069 0.000 2.291 136 Q HA -0.089 4.251 4.340 -0.001 0.000 0.206 136 Q C 2.131 177.792 176.000 -0.565 0.000 0.976 136 Q CA 1.732 57.347 55.803 -0.313 0.000 0.875 136 Q CB -0.563 27.946 28.738 -0.382 0.000 0.927 136 Q HN 0.731 nan 8.270 nan 0.000 0.450 137 G N -0.570 108.050 108.800 -0.300 0.000 2.470 137 G HA2 -0.252 3.707 3.960 -0.001 0.000 0.220 137 G HA3 -0.252 3.707 3.960 -0.001 0.000 0.220 137 G C 0.704 175.537 174.900 -0.113 0.000 1.121 137 G CA 0.622 45.603 45.100 -0.198 0.000 0.766 137 G HN 0.404 nan 8.290 nan 0.000 0.553 138 Y N 0.171 120.422 120.300 -0.082 0.000 2.263 138 Y HA -0.022 4.528 4.550 -0.001 0.000 0.292 138 Y C 2.915 178.813 175.900 -0.003 0.000 1.130 138 Y CA 0.662 58.758 58.100 -0.006 0.000 1.179 138 Y CB -0.201 38.286 38.460 0.046 0.000 0.998 138 Y HN 0.063 nan 8.280 nan 0.000 0.532 139 V N -0.512 119.442 119.914 0.068 0.000 2.358 139 V HA -0.291 3.829 4.120 -0.001 0.000 0.246 139 V C 2.031 178.220 176.094 0.159 0.000 1.047 139 V CA 1.707 64.041 62.300 0.057 0.000 1.035 139 V CB -0.845 30.956 31.823 -0.036 0.000 0.658 139 V HN 0.388 nan 8.190 nan 0.000 0.452 140 F N 0.967 120.959 119.950 0.070 0.000 2.161 140 F HA -0.134 4.393 4.527 -0.000 0.000 0.300 140 F C 2.495 178.305 175.800 0.016 0.000 1.089 140 F CA 0.890 58.912 58.000 0.036 0.000 1.282 140 F CB -0.790 38.224 39.000 0.023 0.000 1.010 140 F HN 0.303 nan 8.300 nan 0.000 0.485 141 G N 0.227 109.140 108.800 0.187 0.000 2.421 141 G HA2 -0.201 3.759 3.960 -0.001 0.000 0.216 141 G HA3 -0.201 3.759 3.960 -0.001 0.000 0.216 141 G C 1.684 176.632 174.900 0.079 0.000 1.171 141 G CA 0.997 46.150 45.100 0.089 0.000 0.775 141 G HN 0.200 nan 8.290 nan 0.000 0.543 142 V N 0.825 120.802 119.914 0.104 0.000 2.287 142 V HA -0.212 3.908 4.120 -0.001 0.000 0.248 142 V C 2.698 178.801 176.094 0.015 0.000 1.053 142 V CA 2.338 64.685 62.300 0.079 0.000 1.027 142 V CB -0.579 31.313 31.823 0.115 0.000 0.646 142 V HN 0.481 nan 8.190 nan 0.000 0.447 143 E N -0.279 119.948 120.200 0.046 0.000 2.085 143 E HA -0.293 4.057 4.350 -0.001 0.000 0.194 143 E C 2.417 178.975 176.600 -0.070 0.000 0.994 143 E CA 1.495 57.878 56.400 -0.028 0.000 0.801 143 E CB -0.192 29.572 29.700 0.108 0.000 0.743 143 E HN 0.310 nan 8.360 nan 0.000 0.453 144 R N 0.917 121.414 120.500 -0.005 0.000 2.075 144 R HA -0.089 4.251 4.340 -0.001 0.000 0.232 144 R C 2.040 178.321 176.300 -0.032 0.000 1.126 144 R CA 1.036 57.126 56.100 -0.018 0.000 0.963 144 R CB -0.375 29.929 30.300 0.007 0.000 0.858 144 R HN 0.129 nan 8.270 nan 0.000 0.435 145 I N 0.678 121.234 120.570 -0.024 0.000 2.226 145 I HA -0.183 3.986 4.170 -0.001 0.000 0.245 145 I C 2.152 178.237 176.117 -0.053 0.000 1.100 145 I CA 1.599 62.886 61.300 -0.021 0.000 1.374 145 I CB -1.481 36.520 38.000 0.002 0.000 1.057 145 I HN 0.260 nan 8.210 nan 0.000 0.413 146 A N 0.792 123.538 122.820 -0.123 0.000 1.933 146 A HA -0.082 4.238 4.320 -0.001 0.000 0.218 146 A C 2.567 180.070 177.584 -0.134 0.000 1.175 146 A CA 1.851 53.771 52.037 -0.194 0.000 0.628 146 A CB -0.672 17.988 19.000 -0.567 0.000 0.814 146 A HN 0.411 nan 8.150 nan 0.000 0.444 147 A N -0.362 122.388 122.820 -0.117 0.000 1.930 147 A HA 0.040 4.360 4.320 -0.001 0.000 0.217 147 A C 2.141 179.707 177.584 -0.030 0.000 1.175 147 A CA 1.380 53.383 52.037 -0.058 0.000 0.627 147 A CB -0.508 18.464 19.000 -0.045 0.000 0.815 147 A HN 0.460 nan 8.150 nan 0.000 0.443 148 L N -0.976 120.231 121.223 -0.027 0.000 2.109 148 L HA -0.100 4.240 4.340 -0.001 0.000 0.207 148 L C 3.018 179.884 176.870 -0.006 0.000 1.086 148 L CA 0.895 55.728 54.840 -0.012 0.000 0.760 148 L CB -0.468 41.587 42.059 -0.007 0.000 0.910 148 L HN 0.417 nan 8.230 nan 0.000 0.437 149 A N 0.277 123.092 122.820 -0.009 0.000 1.969 149 A HA 0.068 4.388 4.320 -0.001 0.000 0.218 149 A C 1.613 179.199 177.584 0.004 0.000 1.169 149 A CA 1.021 53.059 52.037 0.001 0.000 0.635 149 A CB -1.025 17.977 19.000 0.003 0.000 0.810 149 A HN 0.365 nan 8.150 nan 0.000 0.445 150 G N 0.000 108.800 108.800 0.000 0.000 5.446 150 G HA2 0.000 3.960 3.960 -0.001 0.000 0.244 150 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 150 G CA 0.000 45.105 45.100 0.009 0.000 0.502 150 G HN 0.000 nan 8.290 nan 0.000 0.925