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_I 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 0.000 176.307 176.300 0.011 0.000 0.893 2 R CA 0.000 56.106 56.100 0.011 0.000 0.921 2 R CB 0.000 30.306 30.300 0.010 0.000 0.687 3 S N 0.539 116.244 115.700 0.008 0.000 2.713 3 S HA 0.384 4.854 4.470 -0.000 0.000 0.283 3 S C 0.769 175.375 174.600 0.010 0.000 1.161 3 S CA -0.783 57.423 58.200 0.010 0.000 0.999 3 S CB 1.034 64.241 63.200 0.012 0.000 1.039 3 S HN 0.487 nan 8.310 nan 0.000 0.548 4 L N 1.189 122.421 121.223 0.016 0.000 2.191 4 L HA 0.071 4.411 4.340 -0.000 0.000 0.212 4 L C 2.769 179.652 176.870 0.022 0.000 1.103 4 L CA 1.994 56.848 54.840 0.023 0.000 0.769 4 L CB -1.200 40.882 42.059 0.039 0.000 0.908 4 L HN 0.973 nan 8.230 nan 0.000 0.438 5 A N -1.022 121.811 122.820 0.021 0.000 2.066 5 A HA -0.106 4.214 4.320 -0.000 0.000 0.218 5 A C 1.989 179.574 177.584 0.002 0.000 1.157 5 A CA 1.388 53.434 52.037 0.015 0.000 0.670 5 A CB -0.315 18.695 19.000 0.016 0.000 0.804 5 A HN 0.454 nan 8.150 nan 0.000 0.453 6 N N -0.829 117.869 118.700 -0.004 0.000 2.322 6 N HA 0.327 5.067 4.740 -0.000 0.000 0.181 6 N C 0.048 175.537 175.510 -0.034 0.000 1.088 6 N CA 0.995 54.036 53.050 -0.015 0.000 0.885 6 N CB 0.633 39.114 38.487 -0.011 0.000 1.013 6 N HN 0.441 nan 8.380 nan 0.000 0.472 7 A N 0.793 123.590 122.820 -0.038 0.000 2.574 7 A HA 0.581 4.901 4.320 -0.000 0.000 0.297 7 A C -2.802 174.739 177.584 -0.072 0.000 1.062 7 A CA -1.117 50.870 52.037 -0.083 0.000 0.686 7 A CB 1.741 20.688 19.000 -0.087 0.000 1.285 7 A HN -0.187 nan 8.150 nan 0.000 0.403 8 P HA 0.401 nan 4.420 nan 0.000 0.274 8 P C -0.613 176.729 177.300 0.069 0.000 1.237 8 P CA -0.048 63.029 63.100 -0.038 0.000 0.793 8 P CB 0.568 32.230 31.700 -0.063 0.000 0.977 9 I N 1.485 122.122 120.570 0.113 0.000 2.371 9 I HA 0.199 4.369 4.170 -0.000 0.000 0.290 9 I C 0.979 177.206 176.117 0.183 0.000 1.028 9 I CA -0.639 60.744 61.300 0.138 0.000 1.345 9 I CB 0.600 38.657 38.000 0.094 0.000 1.407 9 I HN 0.252 nan 8.210 nan 0.000 0.501 10 M N 8.325 128.010 119.600 0.142 0.000 2.120 10 M HA 0.409 4.889 4.480 -0.000 0.000 0.354 10 M C -0.818 175.458 176.300 -0.039 0.000 1.287 10 M CA 0.379 55.663 55.300 -0.027 0.000 1.103 10 M CB 0.201 32.633 32.600 -0.279 0.000 1.623 10 M HN 0.345 nan 8.290 nan 0.000 0.471 11 I N 7.322 127.850 120.570 -0.071 0.000 2.382 11 I HA 0.335 4.505 4.170 -0.000 0.000 0.285 11 I C -1.181 174.760 176.117 -0.293 0.000 1.007 11 I CA -0.553 60.671 61.300 -0.127 0.000 1.142 11 I CB 0.782 38.753 38.000 -0.047 0.000 1.289 11 I HN 0.611 nan 8.210 nan 0.000 0.453 12 L N 6.747 127.865 121.223 -0.175 0.000 2.322 12 L HA 0.545 4.885 4.340 -0.000 0.000 0.281 12 L C -0.346 176.472 176.870 -0.086 0.000 1.014 12 L CA -0.591 54.184 54.840 -0.107 0.000 0.815 12 L CB 1.589 43.662 42.059 0.022 0.000 1.247 12 L HN 0.557 nan 8.230 nan 0.000 0.421 13 N N 1.477 120.140 118.700 -0.061 0.000 2.284 13 N HA 0.436 5.176 4.740 -0.000 0.000 0.300 13 N C -0.165 175.372 175.510 0.045 0.000 1.047 13 N CA -0.305 52.737 53.050 -0.013 0.000 0.821 13 N CB 2.797 41.256 38.487 -0.047 0.000 1.337 13 N HN 0.764 nan 8.380 nan 0.000 0.482 14 G N 1.249 110.066 108.800 0.029 0.000 2.509 14 G HA2 0.363 4.323 3.960 -0.000 0.000 0.269 14 G HA3 0.363 4.323 3.960 -0.000 0.000 0.269 14 G C -2.510 172.353 174.900 -0.062 0.000 1.416 14 G CA -0.833 44.278 45.100 0.017 0.000 1.052 14 G HN 0.284 nan 8.290 nan 0.000 0.542 15 P HA 0.052 nan 4.420 nan 0.000 0.269 15 P C -0.219 176.985 177.300 -0.160 0.000 1.209 15 P CA 0.161 63.130 63.100 -0.218 0.000 0.776 15 P CB 0.809 32.252 31.700 -0.428 0.000 0.876 16 N N -0.100 118.525 118.700 -0.125 0.000 2.955 16 N HA -0.170 4.570 4.740 -0.000 0.000 0.230 16 N C 1.075 176.519 175.510 -0.110 0.000 0.891 16 N CA 0.938 53.923 53.050 -0.109 0.000 1.002 16 N CB -1.711 36.705 38.487 -0.118 0.000 1.063 16 N HN 0.414 nan 8.380 nan 0.000 0.601 17 L N 1.891 123.059 121.223 -0.092 0.000 2.362 17 L HA -0.073 4.267 4.340 -0.000 0.000 0.219 17 L C 2.156 179.010 176.870 -0.028 0.000 1.134 17 L CA 1.175 55.972 54.840 -0.071 0.000 0.807 17 L CB -0.423 41.624 42.059 -0.019 0.000 0.927 17 L HN 0.353 nan 8.230 nan 0.000 0.447 18 N N 1.072 119.763 118.700 -0.015 0.000 2.289 18 N HA -0.205 4.535 4.740 -0.000 0.000 0.184 18 N C 1.394 176.897 175.510 -0.012 0.000 1.016 18 N CA 1.281 54.335 53.050 0.006 0.000 0.872 18 N CB -0.346 38.147 38.487 0.011 0.000 0.973 18 N HN 0.419 nan 8.380 nan 0.000 0.433 19 L N 0.603 121.803 121.223 -0.038 0.000 2.653 19 L HA 0.263 4.603 4.340 -0.000 0.000 0.232 19 L C 0.390 177.230 176.870 -0.051 0.000 1.169 19 L CA -0.668 54.149 54.840 -0.039 0.000 0.951 19 L CB -0.230 41.803 42.059 -0.043 0.000 1.181 19 L HN 0.059 nan 8.230 nan 0.000 0.460 20 L N 1.135 122.322 121.223 -0.059 0.000 2.540 20 L HA 0.223 4.563 4.340 -0.000 0.000 0.276 20 L C 1.255 178.119 176.870 -0.010 0.000 1.212 20 L CA 1.493 56.298 54.840 -0.057 0.000 0.893 20 L CB 0.476 42.514 42.059 -0.036 0.000 1.138 20 L HN 0.358 nan 8.230 nan 0.000 0.491 21 G N 2.625 111.437 108.800 0.020 0.000 2.241 21 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.244 21 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.244 21 G C 0.837 175.751 174.900 0.024 0.000 0.998 21 G CA 0.522 45.640 45.100 0.030 0.000 0.621 21 G HN 0.650 nan 8.290 nan 0.000 0.519 22 Q N -0.034 119.775 119.800 0.015 0.000 2.425 22 Q HA 0.200 4.540 4.340 -0.000 0.000 0.204 22 Q C 1.201 177.216 176.000 0.024 0.000 0.933 22 Q CA 1.095 56.907 55.803 0.014 0.000 0.939 22 Q CB 0.231 28.971 28.738 0.003 0.000 1.044 22 Q HN 0.864 nan 8.270 nan 0.000 0.513 23 R N -2.297 118.228 120.500 0.042 0.000 2.774 23 R HA 0.145 4.485 4.340 -0.000 0.000 0.279 23 R C -1.220 175.139 176.300 0.099 0.000 1.022 23 R CA -0.946 55.188 56.100 0.056 0.000 0.855 23 R CB 0.341 30.669 30.300 0.046 0.000 1.279 23 R HN -0.246 nan 8.270 nan 0.000 0.485 24 Q N -0.439 119.419 119.800 0.096 0.000 2.452 24 Q HA -0.099 4.241 4.340 -0.000 0.000 0.318 24 Q C -1.571 174.502 176.000 0.123 0.000 1.386 24 Q CA 1.060 56.935 55.803 0.120 0.000 0.872 24 Q CB -0.912 27.955 28.738 0.215 0.000 1.151 24 Q HN 0.659 nan 8.270 nan 0.000 0.417 25 P HA -0.175 nan 4.420 nan 0.000 0.220 25 P C 0.747 178.069 177.300 0.038 0.000 1.148 25 P CA 1.401 64.543 63.100 0.069 0.000 0.803 25 P CB 0.256 31.984 31.700 0.047 0.000 0.782 26 E N 0.078 120.287 120.200 0.015 0.000 2.150 26 E HA -0.096 4.254 4.350 -0.000 0.000 0.193 26 E C 2.159 178.724 176.600 -0.059 0.000 0.985 26 E CA 1.014 57.405 56.400 -0.014 0.000 0.814 26 E CB -1.088 28.603 29.700 -0.015 0.000 0.752 26 E HN 0.336 nan 8.360 nan 0.000 0.466 27 I N -1.249 119.260 120.570 -0.101 0.000 2.512 27 I HA -0.083 4.087 4.170 -0.000 0.000 0.247 27 I C 1.355 177.238 176.117 -0.390 0.000 1.094 27 I CA 0.818 61.941 61.300 -0.296 0.000 1.427 27 I CB 0.065 37.789 38.000 -0.459 0.000 1.149 27 I HN 0.022 nan 8.210 nan 0.000 0.438 28 Y N 0.882 121.203 120.300 0.034 0.000 2.458 28 Y HA 0.407 4.957 4.550 0.000 0.000 0.256 28 Y C 1.229 177.153 175.900 0.041 0.000 1.159 28 Y CA 0.178 58.305 58.100 0.045 0.000 1.261 28 Y CB 0.531 39.020 38.460 0.047 0.000 1.119 28 Y HN 0.226 nan 8.280 nan 0.000 0.524 29 G N 0.045 108.928 108.800 0.139 0.000 2.757 29 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.638 29 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.638 29 G C 0.378 175.330 174.900 0.086 0.000 1.344 29 G CA -0.126 45.030 45.100 0.094 0.000 0.855 29 G HN 0.094 nan 8.290 nan 0.000 0.537 30 S N 0.220 115.952 115.700 0.053 0.000 2.539 30 S HA 0.228 4.698 4.470 -0.000 0.000 0.221 30 S C 0.385 174.999 174.600 0.022 0.000 0.987 30 S CA 0.204 58.426 58.200 0.036 0.000 0.929 30 S CB 0.207 63.422 63.200 0.024 0.000 0.832 30 S HN 0.610 nan 8.310 nan 0.000 0.492 31 D N 3.260 123.673 120.400 0.022 0.000 2.341 31 D HA 0.235 4.875 4.640 -0.000 0.000 0.245 31 D C 0.722 177.019 176.300 -0.006 0.000 1.106 31 D CA 0.335 54.333 54.000 -0.002 0.000 0.905 31 D CB 1.257 42.050 40.800 -0.011 0.000 1.202 31 D HN 0.282 nan 8.370 nan 0.000 0.426 32 T N -1.161 113.376 114.554 -0.028 0.000 2.849 32 T HA 0.163 4.513 4.350 -0.000 0.000 0.276 32 T C 1.270 175.937 174.700 -0.054 0.000 0.971 32 T CA -0.766 61.315 62.100 -0.031 0.000 0.949 32 T CB 0.784 69.631 68.868 -0.035 0.000 1.093 32 T HN 0.078 nan 8.240 nan 0.000 0.545 33 L N 0.978 122.179 121.223 -0.036 0.000 2.093 33 L HA 0.153 4.493 4.340 -0.000 0.000 0.208 33 L C 2.831 179.604 176.870 -0.163 0.000 1.085 33 L CA 2.109 56.934 54.840 -0.025 0.000 0.755 33 L CB -1.549 40.558 42.059 0.081 0.000 0.904 33 L HN 0.947 nan 8.230 nan 0.000 0.435 34 A N -0.986 121.744 122.820 -0.149 0.000 1.933 34 A HA -0.217 4.103 4.320 -0.000 0.000 0.218 34 A C 1.987 179.426 177.584 -0.243 0.000 1.175 34 A CA 1.837 53.745 52.037 -0.215 0.000 0.628 34 A CB -0.646 18.279 19.000 -0.126 0.000 0.814 34 A HN 0.472 nan 8.150 nan 0.000 0.444 35 D N -0.158 120.138 120.400 -0.172 0.000 2.117 35 D HA -0.110 4.530 4.640 -0.000 0.000 0.197 35 D C 2.096 178.276 176.300 -0.201 0.000 0.987 35 D CA 1.521 55.431 54.000 -0.150 0.000 0.829 35 D CB -0.420 40.324 40.800 -0.094 0.000 0.961 35 D HN 0.246 nan 8.370 nan 0.000 0.460 36 V N 1.171 120.934 119.914 -0.251 0.000 2.295 36 V HA -0.223 3.897 4.120 -0.000 0.000 0.246 36 V C 2.506 178.332 176.094 -0.447 0.000 1.049 36 V CA 1.818 63.925 62.300 -0.320 0.000 1.024 36 V CB -0.497 31.097 31.823 -0.382 0.000 0.648 36 V HN 0.221 nan 8.190 nan 0.000 0.447 37 E N 0.478 120.178 120.200 -0.833 0.000 2.085 37 E HA -0.256 4.094 4.350 -0.000 0.000 0.194 37 E C 2.213 178.544 176.600 -0.447 0.000 0.994 37 E CA 1.525 57.269 56.400 -1.092 0.000 0.801 37 E CB -0.269 28.565 29.700 -1.444 0.000 0.743 37 E HN 0.551 nan 8.360 nan 0.000 0.453 38 A N 1.034 123.662 122.820 -0.320 0.000 1.940 38 A HA -0.159 4.161 4.320 -0.000 0.000 0.219 38 A C 2.220 179.731 177.584 -0.122 0.000 1.176 38 A CA 1.237 53.166 52.037 -0.179 0.000 0.631 38 A CB -0.659 18.255 19.000 -0.143 0.000 0.814 38 A HN 0.337 nan 8.150 nan 0.000 0.446 39 L N -0.929 120.222 121.223 -0.121 0.000 2.046 39 L HA -0.256 4.084 4.340 -0.000 0.000 0.208 39 L C 2.708 179.566 176.870 -0.021 0.000 1.077 39 L CA 1.369 56.171 54.840 -0.063 0.000 0.747 39 L CB -0.672 41.351 42.059 -0.059 0.000 0.896 39 L HN 0.500 nan 8.230 nan 0.000 0.432 40 C N -1.296 117.989 119.300 -0.024 0.000 2.446 40 C HA -0.093 4.367 4.460 -0.000 0.000 0.277 40 C C 2.815 177.833 174.990 0.047 0.000 1.275 40 C CA 0.187 59.241 59.018 0.059 0.000 1.727 40 C CB -0.423 27.406 27.740 0.148 0.000 2.010 40 C HN 0.327 nan 8.230 nan 0.000 0.486 41 V N 1.524 121.435 119.914 -0.005 0.000 2.287 41 V HA -0.291 3.829 4.120 -0.000 0.000 0.248 41 V C 2.547 178.648 176.094 0.011 0.000 1.053 41 V CA 2.387 64.686 62.300 -0.002 0.000 1.027 41 V CB -0.700 31.098 31.823 -0.043 0.000 0.646 41 V HN 0.611 nan 8.190 nan 0.000 0.447 42 K N 0.166 120.566 120.400 -0.000 0.000 2.057 42 K HA -0.163 4.157 4.320 -0.000 0.000 0.207 42 K C 2.167 178.789 176.600 0.036 0.000 1.049 42 K CA 1.567 57.859 56.287 0.008 0.000 0.931 42 K CB -0.343 32.154 32.500 -0.005 0.000 0.714 42 K HN 0.415 nan 8.250 nan 0.000 0.440 43 A N 0.992 123.849 122.820 0.063 0.000 1.902 43 A HA -0.069 4.251 4.320 -0.000 0.000 0.217 43 A C 2.331 180.023 177.584 0.180 0.000 1.181 43 A CA 1.799 53.907 52.037 0.118 0.000 0.623 43 A CB -0.800 18.277 19.000 0.129 0.000 0.818 43 A HN 0.493 nan 8.150 nan 0.000 0.443 44 A N -0.231 122.674 122.820 0.141 0.000 1.930 44 A HA 0.231 4.551 4.320 -0.000 0.000 0.217 44 A C 2.453 180.115 177.584 0.131 0.000 1.175 44 A CA 1.802 53.932 52.037 0.154 0.000 0.627 44 A CB -0.913 18.149 19.000 0.103 0.000 0.815 44 A HN 1.045 nan 8.150 nan 0.000 0.443 45 A N -0.120 122.744 122.820 0.074 0.000 2.019 45 A HA 0.178 4.498 4.320 -0.000 0.000 0.219 45 A C 2.354 179.944 177.584 0.010 0.000 1.164 45 A CA 1.799 53.858 52.037 0.037 0.000 0.644 45 A CB -0.784 18.225 19.000 0.015 0.000 0.805 45 A HN 1.041 nan 8.150 nan 0.000 0.449 46 A N -1.639 121.171 122.820 -0.017 0.000 2.121 46 A HA -0.103 4.217 4.320 -0.000 0.000 0.218 46 A C 1.692 179.107 177.584 -0.283 0.000 1.154 46 A CA 1.171 53.123 52.037 -0.143 0.000 0.679 46 A CB -0.623 18.274 19.000 -0.172 0.000 0.795 46 A HN 0.676 nan 8.150 nan 0.000 0.458 47 H N -1.524 117.559 119.070 0.022 0.000 2.549 47 H HA 0.258 4.814 4.556 -0.000 0.000 0.279 47 H C 1.535 176.873 175.328 0.017 0.000 1.018 47 H CA 0.488 56.549 56.048 0.022 0.000 1.175 47 H CB 0.261 30.040 29.762 0.028 0.000 1.485 47 H HN 0.593 nan 8.280 nan 0.000 0.543 48 G N 1.039 109.887 108.800 0.079 0.000 2.143 48 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.248 48 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.248 48 G C 0.685 175.619 174.900 0.056 0.000 0.991 48 G CA 0.328 45.460 45.100 0.053 0.000 0.689 48 G HN 0.698 nan 8.290 nan 0.000 0.522 49 G N -1.300 107.547 108.800 0.079 0.000 2.705 49 G HA2 0.938 4.898 3.960 -0.000 0.000 0.299 49 G HA3 0.938 4.898 3.960 -0.000 0.000 0.299 49 G C -0.024 174.906 174.900 0.050 0.000 1.315 49 G CA 0.519 45.656 45.100 0.061 0.000 1.045 49 G HN 1.356 nan 8.290 nan 0.000 0.517 50 T N -2.928 111.650 114.554 0.041 0.000 2.896 50 T HA 0.682 5.032 4.350 -0.000 0.000 0.297 50 T C -0.408 174.326 174.700 0.056 0.000 1.108 50 T CA -0.439 61.683 62.100 0.037 0.000 1.004 50 T CB 1.380 70.257 68.868 0.015 0.000 1.159 50 T HN 1.431 nan 8.240 nan 0.000 0.499 51 V N -1.257 118.697 119.914 0.066 0.000 2.919 51 V HA 0.849 4.969 4.120 -0.000 0.000 0.316 51 V C -1.349 174.810 176.094 0.108 0.000 1.077 51 V CA -0.805 61.558 62.300 0.106 0.000 0.977 51 V CB 1.923 33.831 31.823 0.143 0.000 1.039 51 V HN 1.021 nan 8.190 nan 0.000 0.441 52 D N 2.444 122.925 120.400 0.134 0.000 2.408 52 D HA 0.336 4.976 4.640 -0.000 0.000 0.261 52 D C -1.475 174.868 176.300 0.072 0.000 1.190 52 D CA -0.256 53.806 54.000 0.104 0.000 0.910 52 D CB 0.997 41.900 40.800 0.172 0.000 1.097 52 D HN 0.588 nan 8.370 nan 0.000 0.522 53 F N 3.849 123.757 119.950 -0.070 0.000 2.404 53 F HA 0.509 5.036 4.527 -0.000 0.000 0.354 53 F C -0.003 175.727 175.800 -0.116 0.000 1.122 53 F CA -0.434 57.523 58.000 -0.072 0.000 1.080 53 F CB 0.574 39.541 39.000 -0.055 0.000 1.131 53 F HN 0.123 nan 8.300 nan 0.000 0.471 54 R N 3.954 124.283 120.500 -0.284 0.000 2.836 54 R HA 0.472 4.812 4.340 -0.000 0.000 0.269 54 R C -1.512 174.743 176.300 -0.074 0.000 1.010 54 R CA -1.212 54.762 56.100 -0.210 0.000 0.930 54 R CB 2.253 32.186 30.300 -0.612 0.000 1.218 54 R HN 0.502 nan 8.270 nan 0.000 0.473 55 Q N 1.210 121.108 119.800 0.163 0.000 2.345 55 Q HA 0.477 4.817 4.340 -0.000 0.000 0.275 55 Q C -1.807 174.399 176.000 0.343 0.000 1.063 55 Q CA -0.310 55.614 55.803 0.201 0.000 0.819 55 Q CB 2.760 31.573 28.738 0.124 0.000 1.356 55 Q HN 0.607 nan 8.270 nan 0.000 0.418 56 S N 2.281 118.114 115.700 0.222 0.000 2.537 56 S HA 0.468 4.938 4.470 -0.000 0.000 0.270 56 S C -0.531 174.074 174.600 0.009 0.000 1.142 56 S CA -0.469 57.794 58.200 0.104 0.000 0.870 56 S CB 0.950 64.089 63.200 -0.102 0.000 1.112 56 S HN 0.677 nan 8.310 nan 0.000 0.466 57 N N 1.852 120.487 118.700 -0.109 0.000 2.336 57 N HA 0.108 4.848 4.740 -0.000 0.000 0.189 57 N C -0.600 174.775 175.510 -0.224 0.000 1.113 57 N CA 0.357 53.272 53.050 -0.224 0.000 0.858 57 N CB 0.018 38.298 38.487 -0.345 0.000 0.970 57 N HN 0.586 nan 8.380 nan 0.000 0.471 58 H N 0.323 119.429 119.070 0.060 0.000 2.476 58 H HA 0.111 4.667 4.556 -0.000 0.000 0.328 58 H C 0.881 176.133 175.328 -0.126 0.000 1.073 58 H CA -0.275 55.767 56.048 -0.010 0.000 1.229 58 H CB 2.273 31.957 29.762 -0.130 0.000 1.432 58 H HN 0.179 nan 8.280 nan 0.000 0.477 59 E N 3.133 123.201 120.200 -0.219 0.000 2.058 59 E HA -0.138 4.212 4.350 -0.000 0.000 0.194 59 E C 1.906 178.298 176.600 -0.347 0.000 0.997 59 E CA 1.322 57.364 56.400 -0.597 0.000 0.801 59 E CB -0.116 29.029 29.700 -0.925 0.000 0.746 59 E HN 0.892 nan 8.360 nan 0.000 0.450 60 G N 0.470 109.117 108.800 -0.256 0.000 2.422 60 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.218 60 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.218 60 G C 1.402 176.113 174.900 -0.314 0.000 1.140 60 G CA 0.735 45.688 45.100 -0.246 0.000 0.775 60 G HN 0.383 nan 8.290 nan 0.000 0.545 61 E N -0.013 119.968 120.200 -0.365 0.000 2.072 61 E HA -0.024 4.326 4.350 -0.000 0.000 0.191 61 E C 2.457 178.560 176.600 -0.828 0.000 0.985 61 E CA 0.393 56.401 56.400 -0.653 0.000 0.801 61 E CB -0.180 29.082 29.700 -0.730 0.000 0.750 61 E HN 0.429 nan 8.360 nan 0.000 0.452 62 L N 0.208 121.114 121.223 -0.528 0.000 2.042 62 L HA -0.196 4.144 4.340 -0.000 0.000 0.210 62 L C 2.505 179.239 176.870 -0.228 0.000 1.076 62 L CA 0.743 55.414 54.840 -0.282 0.000 0.749 62 L CB -0.409 41.582 42.059 -0.113 0.000 0.893 62 L HN 0.108 nan 8.230 nan 0.000 0.432 63 V N -0.211 119.524 119.914 -0.299 0.000 2.295 63 V HA -0.311 3.809 4.120 -0.000 0.000 0.246 63 V C 2.179 177.956 176.094 -0.529 0.000 1.049 63 V CA 1.988 64.066 62.300 -0.370 0.000 1.024 63 V CB -0.505 31.110 31.823 -0.347 0.000 0.648 63 V HN 0.445 nan 8.190 nan 0.000 0.447 64 D N -1.027 119.126 120.400 -0.412 0.000 2.123 64 D HA -0.194 4.446 4.640 -0.000 0.000 0.196 64 D C 1.938 178.238 176.300 0.001 0.000 0.992 64 D CA 1.289 55.138 54.000 -0.252 0.000 0.833 64 D CB -0.238 40.450 40.800 -0.186 0.000 0.954 64 D HN 0.536 nan 8.370 nan 0.000 0.455 65 W N 0.932 122.147 121.300 -0.141 0.000 2.436 65 W HA 0.105 4.765 4.660 -0.000 0.000 0.284 65 W C 2.310 178.754 176.519 -0.126 0.000 1.225 65 W CA -0.184 57.094 57.345 -0.112 0.000 1.271 65 W CB -0.995 28.403 29.460 -0.104 0.000 1.114 65 W HN 0.028 nan 8.180 nan 0.000 0.559 66 I N -0.771 119.840 120.570 0.068 0.000 2.226 66 I HA -0.316 3.854 4.170 -0.000 0.000 0.245 66 I C 2.246 178.430 176.117 0.112 0.000 1.100 66 I CA 1.518 62.838 61.300 0.033 0.000 1.374 66 I CB -0.669 37.327 38.000 -0.006 0.000 1.057 66 I HN 0.037 nan 8.210 nan 0.000 0.413 67 H N -0.189 118.908 119.070 0.045 0.000 2.387 67 H HA -0.197 4.359 4.556 -0.000 0.000 0.299 67 H C 2.212 177.573 175.328 0.053 0.000 1.090 67 H CA 1.201 57.272 56.048 0.039 0.000 1.332 67 H CB 0.083 29.864 29.762 0.032 0.000 1.386 67 H HN 0.387 nan 8.280 nan 0.000 0.516 68 E N 1.089 121.403 120.200 0.190 0.000 2.051 68 E HA -0.190 4.160 4.350 -0.000 0.000 0.192 68 E C 2.447 179.117 176.600 0.117 0.000 0.991 68 E CA 0.875 57.360 56.400 0.141 0.000 0.799 68 E CB -0.061 29.716 29.700 0.128 0.000 0.748 68 E HN 0.451 nan 8.360 nan 0.000 0.449 69 A N 1.600 124.417 122.820 -0.005 0.000 1.933 69 A HA -0.212 4.108 4.320 -0.000 0.000 0.218 69 A C 2.195 179.847 177.584 0.114 0.000 1.175 69 A CA 1.593 53.601 52.037 -0.048 0.000 0.628 69 A CB -0.649 18.245 19.000 -0.177 0.000 0.814 69 A HN 0.290 nan 8.150 nan 0.000 0.444 70 R N -0.401 120.157 120.500 0.097 0.000 2.117 70 R HA -0.122 4.218 4.340 -0.000 0.000 0.243 70 R C 1.570 177.923 176.300 0.088 0.000 1.143 70 R CA 1.917 58.070 56.100 0.089 0.000 0.968 70 R CB -0.297 30.056 30.300 0.087 0.000 0.863 70 R HN 0.539 nan 8.270 nan 0.000 0.444 71 L N -0.593 120.694 121.223 0.106 0.000 2.408 71 L HA 0.109 4.449 4.340 -0.000 0.000 0.215 71 L C 1.180 178.108 176.870 0.096 0.000 1.081 71 L CA 0.317 55.209 54.840 0.085 0.000 0.840 71 L CB 0.063 42.168 42.059 0.076 0.000 1.002 71 L HN 0.181 nan 8.230 nan 0.000 0.468 72 N N -1.923 116.880 118.700 0.171 0.000 2.171 72 N HA 0.113 4.853 4.740 -0.000 0.000 0.212 72 N C -0.253 175.235 175.510 -0.036 0.000 1.184 72 N CA 0.090 53.199 53.050 0.098 0.000 0.888 72 N CB 0.907 39.467 38.487 0.120 0.000 1.038 72 N HN 0.278 nan 8.380 nan 0.000 0.517 73 H N -0.832 118.246 119.070 0.014 0.000 2.771 73 H HA 0.248 4.804 4.556 -0.000 0.000 0.367 73 H C 1.044 176.380 175.328 0.012 0.000 1.172 73 H CA -0.975 55.079 56.048 0.010 0.000 1.186 73 H CB 1.422 31.188 29.762 0.008 0.000 1.790 73 H HN 0.056 nan 8.280 nan 0.000 0.556 74 C N -0.565 118.800 119.300 0.107 0.000 2.696 74 C HA 0.713 5.173 4.460 -0.000 0.000 0.264 74 C C 0.958 175.987 174.990 0.063 0.000 1.288 74 C CA 0.414 59.469 59.018 0.062 0.000 1.717 74 C CB -1.150 26.610 27.740 0.033 0.000 1.893 74 C HN 0.917 nan 8.230 nan 0.000 0.577 75 G N -0.170 108.682 108.800 0.087 0.000 2.338 75 G HA2 0.506 4.466 3.960 -0.000 0.000 0.295 75 G HA3 0.506 4.466 3.960 -0.000 0.000 0.295 75 G C -1.919 173.013 174.900 0.052 0.000 1.461 75 G CA -0.696 44.438 45.100 0.056 0.000 0.817 75 G HN 0.253 nan 8.290 nan 0.000 0.556 76 I N 0.339 120.924 120.570 0.025 0.000 2.466 76 I HA 0.465 4.635 4.170 -0.000 0.000 0.289 76 I C -0.442 175.673 176.117 -0.002 0.000 1.026 76 I CA -1.127 60.174 61.300 0.003 0.000 1.078 76 I CB 2.336 40.332 38.000 -0.007 0.000 1.249 76 I HN 0.246 nan 8.210 nan 0.000 0.429 77 V N 7.291 127.203 119.914 -0.004 0.000 2.370 77 V HA 0.483 4.603 4.120 -0.000 0.000 0.283 77 V C -0.271 175.793 176.094 -0.051 0.000 1.023 77 V CA -0.528 61.762 62.300 -0.017 0.000 0.857 77 V CB 1.893 33.735 31.823 0.032 0.000 0.985 77 V HN 0.530 nan 8.190 nan 0.000 0.443 78 I N 4.569 125.084 120.570 -0.093 0.000 2.499 78 I HA 0.520 4.690 4.170 -0.000 0.000 0.288 78 I C -0.808 175.199 176.117 -0.182 0.000 1.048 78 I CA -0.477 60.764 61.300 -0.099 0.000 1.062 78 I CB 1.869 39.833 38.000 -0.059 0.000 1.238 78 I HN 0.595 nan 8.210 nan 0.000 0.426 79 N N 9.233 127.837 118.700 -0.162 0.000 2.609 79 N HA 0.426 5.166 4.740 -0.000 0.000 0.234 79 N C -2.259 173.202 175.510 -0.081 0.000 1.001 79 N CA -2.417 50.512 53.050 -0.202 0.000 0.926 79 N CB 1.466 39.878 38.487 -0.125 0.000 1.130 79 N HN 0.330 nan 8.380 nan 0.000 0.510 80 P HA 0.117 nan 4.420 nan 0.000 0.241 80 P C 0.460 177.769 177.300 0.014 0.000 1.191 80 P CA 0.479 63.586 63.100 0.012 0.000 0.771 80 P CB 0.174 31.892 31.700 0.029 0.000 0.929 81 A N 0.693 123.524 122.820 0.020 0.000 5.584 81 A HA -0.284 4.036 4.320 -0.000 0.000 0.303 81 A C 1.990 179.566 177.584 -0.013 0.000 1.923 81 A CA 1.603 53.654 52.037 0.022 0.000 0.717 81 A CB -2.119 16.852 19.000 -0.048 0.000 1.281 81 A HN 0.283 nan 8.150 nan 0.000 0.379 82 A N -2.409 120.367 122.820 -0.073 0.000 1.978 82 A HA 0.026 4.346 4.320 -0.000 0.000 0.220 82 A C 1.822 179.416 177.584 0.017 0.000 1.170 82 A CA 2.322 54.370 52.037 0.018 0.000 0.636 82 A CB -0.838 18.105 19.000 -0.094 0.000 0.810 82 A HN 1.018 nan 8.150 nan 0.000 0.448 83 Y N 0.509 120.822 120.300 0.021 0.000 2.497 83 Y HA -0.167 4.383 4.550 -0.000 0.000 0.292 83 Y C 2.794 178.681 175.900 -0.022 0.000 1.137 83 Y CA 0.439 58.544 58.100 0.008 0.000 1.285 83 Y CB -0.194 38.258 38.460 -0.015 0.000 0.991 83 Y HN 0.310 nan 8.280 nan 0.000 0.556 84 S N -0.660 115.023 115.700 -0.028 0.000 2.387 84 S HA -0.223 4.247 4.470 -0.000 0.000 0.230 84 S C 1.286 175.786 174.600 -0.168 0.000 1.035 84 S CA 1.545 59.637 58.200 -0.180 0.000 1.014 84 S CB -0.357 62.593 63.200 -0.417 0.000 0.836 84 S HN 0.593 nan 8.310 nan 0.000 0.466 85 H N 0.181 119.389 119.070 0.230 0.000 2.563 85 H HA 0.186 4.741 4.556 -0.000 0.000 0.264 85 H C 2.150 177.715 175.328 0.394 0.000 0.957 85 H CA 1.532 57.728 56.048 0.247 0.000 1.173 85 H CB -0.116 29.785 29.762 0.232 0.000 1.420 85 H HN 0.635 nan 8.280 nan 0.000 0.551 86 T N -3.497 111.326 114.554 0.447 0.000 2.954 86 T HA 0.108 4.458 4.350 -0.000 0.000 0.252 86 T C 0.973 175.779 174.700 0.177 0.000 0.983 86 T CA -0.187 62.133 62.100 0.367 0.000 0.941 86 T CB 0.032 69.065 68.868 0.275 0.000 1.141 86 T HN 0.022 nan 8.240 nan 0.000 0.500 87 S N 1.692 117.480 115.700 0.145 0.000 2.592 87 S HA 0.432 4.902 4.470 -0.000 0.000 0.305 87 S C 1.233 175.694 174.600 -0.232 0.000 1.118 87 S CA -0.590 57.565 58.200 -0.076 0.000 1.075 87 S CB 0.179 63.331 63.200 -0.081 0.000 1.107 87 S HN 0.265 nan 8.310 nan 0.000 0.503 88 V N 5.218 124.852 119.914 -0.467 0.000 2.490 88 V HA -0.178 3.942 4.120 -0.000 0.000 0.250 88 V C 2.715 178.687 176.094 -0.203 0.000 1.061 88 V CA 2.190 64.228 62.300 -0.437 0.000 1.064 88 V CB -1.207 30.347 31.823 -0.449 0.000 0.670 88 V HN 0.885 nan 8.190 nan 0.000 0.461 89 A N 0.084 122.797 122.820 -0.178 0.000 1.908 89 A HA -0.187 4.133 4.320 -0.000 0.000 0.218 89 A C 2.183 179.702 177.584 -0.108 0.000 1.181 89 A CA 2.005 53.962 52.037 -0.134 0.000 0.627 89 A CB -0.508 18.395 19.000 -0.162 0.000 0.818 89 A HN 0.515 nan 8.150 nan 0.000 0.445 90 I N -0.821 119.680 120.570 -0.115 0.000 2.353 90 I HA -0.185 3.985 4.170 -0.000 0.000 0.248 90 I C 2.399 178.501 176.117 -0.024 0.000 1.119 90 I CA 0.954 62.209 61.300 -0.074 0.000 1.417 90 I CB -0.238 37.727 38.000 -0.059 0.000 1.078 90 I HN 0.426 nan 8.210 nan 0.000 0.421 91 L N 0.972 122.188 121.223 -0.011 0.000 1.989 91 L HA -0.261 4.079 4.340 -0.000 0.000 0.211 91 L C 1.950 178.832 176.870 0.019 0.000 1.071 91 L CA 2.096 56.953 54.840 0.027 0.000 0.749 91 L CB -0.848 41.249 42.059 0.062 0.000 0.890 91 L HN 0.164 nan 8.230 nan 0.000 0.431 92 D N -0.020 120.378 120.400 -0.002 0.000 2.149 92 D HA -0.163 4.477 4.640 -0.000 0.000 0.198 92 D C 2.197 178.523 176.300 0.043 0.000 0.990 92 D CA 1.574 55.582 54.000 0.013 0.000 0.839 92 D CB -0.235 40.563 40.800 -0.003 0.000 0.948 92 D HN 0.548 nan 8.370 nan 0.000 0.460 93 A N 0.594 123.441 122.820 0.045 0.000 1.902 93 A HA -0.117 4.203 4.320 -0.000 0.000 0.217 93 A C 2.390 180.028 177.584 0.089 0.000 1.181 93 A CA 0.885 52.984 52.037 0.103 0.000 0.623 93 A CB -0.745 18.250 19.000 -0.008 0.000 0.818 93 A HN 0.221 nan 8.150 nan 0.000 0.443 94 L N -0.250 121.001 121.223 0.047 0.000 2.141 94 L HA -0.168 4.172 4.340 -0.000 0.000 0.209 94 L C 2.003 178.900 176.870 0.044 0.000 1.094 94 L CA 0.921 55.787 54.840 0.043 0.000 0.763 94 L CB -0.624 41.453 42.059 0.030 0.000 0.908 94 L HN 0.340 nan 8.230 nan 0.000 0.437 95 N N -0.297 118.429 118.700 0.043 0.000 2.364 95 N HA -0.141 4.599 4.740 -0.000 0.000 0.183 95 N C 1.907 177.437 175.510 0.034 0.000 1.022 95 N CA 1.768 54.840 53.050 0.036 0.000 0.883 95 N CB -0.352 38.156 38.487 0.033 0.000 0.965 95 N HN 0.447 nan 8.380 nan 0.000 0.438 96 T N -3.000 111.580 114.554 0.043 0.000 3.085 96 T HA 0.001 4.351 4.350 -0.000 0.000 0.263 96 T C 1.296 176.014 174.700 0.030 0.000 1.127 96 T CA 0.221 62.338 62.100 0.027 0.000 1.103 96 T CB -0.649 68.228 68.868 0.014 0.000 0.921 96 T HN 0.084 nan 8.240 nan 0.000 0.510 97 C N 3.659 122.985 119.300 0.043 0.000 3.089 97 C HA 0.253 4.713 4.460 -0.000 0.000 0.548 97 C C 0.367 175.375 174.990 0.030 0.000 1.205 97 C CA -1.603 57.440 59.018 0.041 0.000 1.398 97 C CB -2.214 25.554 27.740 0.047 0.000 1.764 97 C HN 0.500 nan 8.230 nan 0.000 0.638 98 D N 1.054 121.468 120.400 0.023 0.000 2.487 98 D HA 0.220 4.860 4.640 -0.000 0.000 0.243 98 D C 1.318 177.629 176.300 0.019 0.000 1.154 98 D CA 1.722 55.733 54.000 0.018 0.000 0.876 98 D CB 0.678 41.486 40.800 0.013 0.000 1.161 98 D HN 0.718 nan 8.370 nan 0.000 0.478 99 G N 1.845 110.656 108.800 0.018 0.000 2.234 99 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.260 99 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.260 99 G C 0.257 175.169 174.900 0.020 0.000 0.987 99 G CA 0.131 45.241 45.100 0.017 0.000 0.625 99 G HN 0.483 nan 8.290 nan 0.000 0.532 100 L N 2.926 124.164 121.223 0.024 0.000 2.290 100 L HA 0.641 4.981 4.340 -0.000 0.000 0.284 100 L C -1.787 175.097 176.870 0.023 0.000 1.078 100 L CA -2.204 52.653 54.840 0.028 0.000 0.815 100 L CB 0.667 42.748 42.059 0.037 0.000 1.162 100 L HN -0.057 nan 8.230 nan 0.000 0.435 101 P HA 0.163 nan 4.420 nan 0.000 0.271 101 P C -1.311 175.998 177.300 0.015 0.000 1.220 101 P CA -0.053 63.056 63.100 0.015 0.000 0.768 101 P CB 0.940 32.646 31.700 0.010 0.000 0.848 102 V N 4.396 124.316 119.914 0.010 0.000 2.577 102 V HA 0.324 4.444 4.120 -0.000 0.000 0.303 102 V C -0.133 175.959 176.094 -0.003 0.000 1.042 102 V CA -0.654 61.649 62.300 0.005 0.000 0.872 102 V CB 2.400 34.227 31.823 0.007 0.000 0.998 102 V HN 0.226 nan 8.190 nan 0.000 0.423 103 V N 3.772 123.678 119.914 -0.013 0.000 2.487 103 V HA 0.477 4.597 4.120 -0.000 0.000 0.298 103 V C -0.117 175.939 176.094 -0.064 0.000 1.028 103 V CA -0.659 61.627 62.300 -0.024 0.000 0.860 103 V CB 1.913 33.730 31.823 -0.010 0.000 0.991 103 V HN 0.951 nan 8.190 nan 0.000 0.427 104 E N 3.525 123.678 120.200 -0.078 0.000 2.197 104 E HA 0.620 4.970 4.350 -0.000 0.000 0.281 104 E C -1.608 174.851 176.600 -0.235 0.000 0.995 104 E CA -0.381 55.926 56.400 -0.155 0.000 0.808 104 E CB 1.827 31.464 29.700 -0.104 0.000 1.093 104 E HN 0.489 nan 8.360 nan 0.000 0.394 105 V N 5.319 124.987 119.914 -0.410 0.000 2.588 105 V HA 0.303 4.423 4.120 -0.000 0.000 0.304 105 V C -0.789 174.923 176.094 -0.637 0.000 1.042 105 V CA -0.821 61.205 62.300 -0.456 0.000 0.877 105 V CB 1.796 33.254 31.823 -0.608 0.000 0.996 105 V HN 0.702 nan 8.190 nan 0.000 0.425 106 H N 4.816 123.830 119.070 -0.093 0.000 2.589 106 H HA 0.479 5.035 4.556 -0.000 0.000 0.335 106 H C 0.764 176.100 175.328 0.013 0.000 1.019 106 H CA -0.495 55.540 56.048 -0.022 0.000 1.213 106 H CB 2.364 32.127 29.762 0.002 0.000 1.472 106 H HN 0.507 nan 8.280 nan 0.000 0.508 107 I N 1.387 122.068 120.570 0.187 0.000 2.179 107 I HA -0.213 3.957 4.170 -0.000 0.000 0.242 107 I C 1.400 177.586 176.117 0.114 0.000 1.088 107 I CA 1.063 62.478 61.300 0.191 0.000 1.357 107 I CB 0.031 38.237 38.000 0.343 0.000 1.051 107 I HN 0.417 nan 8.210 nan 0.000 0.409 108 S N 0.932 116.681 115.700 0.082 0.000 2.632 108 S HA 0.130 4.600 4.470 -0.000 0.000 0.267 108 S C 0.182 174.776 174.600 -0.011 0.000 1.276 108 S CA -0.731 57.433 58.200 -0.060 0.000 0.998 108 S CB 1.092 64.162 63.200 -0.216 0.000 0.953 108 S HN 0.226 nan 8.310 nan 0.000 0.547 109 N N 1.435 120.108 118.700 -0.046 0.000 2.555 109 N HA 0.128 4.868 4.740 -0.000 0.000 0.244 109 N C 1.180 176.614 175.510 -0.126 0.000 1.114 109 N CA -0.765 52.267 53.050 -0.031 0.000 0.963 109 N CB -0.448 38.043 38.487 0.007 0.000 1.276 109 N HN 0.777 nan 8.380 nan 0.000 0.510 110 I N 0.282 120.701 120.570 -0.253 0.000 2.315 110 I HA -0.259 3.911 4.170 -0.000 0.000 0.251 110 I C 1.147 177.033 176.117 -0.385 0.000 1.125 110 I CA 1.247 62.331 61.300 -0.360 0.000 1.392 110 I CB -0.371 37.342 38.000 -0.478 0.000 1.065 110 I HN 0.353 nan 8.210 nan 0.000 0.424 111 H N 1.423 120.408 119.070 -0.143 0.000 2.491 111 H HA -0.034 4.522 4.556 0.000 0.000 0.290 111 H C 1.647 176.812 175.328 -0.272 0.000 1.050 111 H CA 1.279 57.141 56.048 -0.311 0.000 1.309 111 H CB -0.222 29.394 29.762 -0.243 0.000 1.392 111 H HN 0.661 nan 8.280 nan 0.000 0.554 112 Q N 0.358 120.124 119.800 -0.056 0.000 2.392 112 Q HA 0.100 4.440 4.340 -0.000 0.000 0.203 112 Q C 0.824 176.817 176.000 -0.012 0.000 0.917 112 Q CA 0.047 55.832 55.803 -0.030 0.000 0.939 112 Q CB 0.800 29.519 28.738 -0.032 0.000 1.063 112 Q HN 0.370 nan 8.270 nan 0.000 0.516 113 R N 0.466 120.956 120.500 -0.016 0.000 2.748 113 R HA 0.258 4.598 4.340 -0.000 0.000 0.220 113 R C -0.246 175.980 176.300 -0.125 0.000 1.404 113 R CA -0.827 55.219 56.100 -0.090 0.000 1.039 113 R CB 0.379 30.575 30.300 -0.174 0.000 1.904 113 R HN -0.030 nan 8.270 nan 0.000 0.529 114 E N 1.481 121.456 120.200 -0.375 0.000 2.415 114 E HA -0.020 4.330 4.350 -0.000 0.000 0.262 114 E C -1.867 174.233 176.600 -0.833 0.000 1.038 114 E CA -0.837 55.233 56.400 -0.550 0.000 0.921 114 E CB 0.140 29.334 29.700 -0.842 0.000 0.950 114 E HN 0.252 nan 8.360 nan 0.000 0.438 115 P HA -0.190 nan 4.420 nan 0.000 0.217 115 P C 0.794 177.686 177.300 -0.680 0.000 1.148 115 P CA 1.095 63.570 63.100 -1.041 0.000 0.828 115 P CB -0.047 31.405 31.700 -0.414 0.000 0.783 116 F N -0.707 119.022 119.950 -0.368 0.000 2.408 116 F HA -0.026 4.501 4.527 0.000 0.000 0.300 116 F C 1.624 177.172 175.800 -0.420 0.000 1.090 116 F CA 0.818 58.655 58.000 -0.272 0.000 1.427 116 F CB -1.201 37.692 39.000 -0.177 0.000 1.070 116 F HN -0.210 nan 8.300 nan 0.000 0.549 117 R N -0.461 119.518 120.500 -0.869 0.000 2.300 117 R HA 0.102 4.442 4.340 -0.000 0.000 0.199 117 R C 1.511 177.608 176.300 -0.339 0.000 0.920 117 R CA 0.444 55.964 56.100 -0.967 0.000 1.046 117 R CB -0.575 29.267 30.300 -0.764 0.000 0.984 117 R HN 0.538 nan 8.270 nan 0.000 0.493 118 H N -0.951 117.964 119.070 -0.259 0.000 2.423 118 H HA -0.046 4.510 4.556 0.000 0.000 0.297 118 H C 0.715 176.060 175.328 0.028 0.000 1.075 118 H CA 0.435 56.419 56.048 -0.105 0.000 1.342 118 H CB 0.205 29.957 29.762 -0.017 0.000 1.395 118 H HN 0.131 nan 8.280 nan 0.000 0.530 119 H N 0.665 119.798 119.070 0.105 0.000 2.473 119 H HA 0.266 4.822 4.556 -0.000 0.000 0.327 119 H C -0.866 174.541 175.328 0.132 0.000 1.105 119 H CA -0.273 55.815 56.048 0.066 0.000 1.280 119 H CB 1.688 31.427 29.762 -0.039 0.000 1.450 119 H HN 0.055 nan 8.280 nan 0.000 0.492 120 S N 4.285 119.629 115.700 -0.593 0.000 2.519 120 S HA 0.182 4.652 4.470 -0.000 0.000 0.309 120 S C 0.204 174.374 174.600 -0.717 0.000 1.100 120 S CA -0.661 57.257 58.200 -0.470 0.000 1.059 120 S CB 0.518 63.636 63.200 -0.137 0.000 1.008 120 S HN 0.628 nan 8.310 nan 0.000 0.478 121 Y N 3.256 123.366 120.300 -0.316 0.000 2.224 121 Y HA -0.112 4.438 4.550 0.000 0.000 0.289 121 Y C 2.390 178.255 175.900 -0.059 0.000 1.146 121 Y CA 1.333 59.374 58.100 -0.097 0.000 1.182 121 Y CB -0.228 38.261 38.460 0.048 0.000 0.983 121 Y HN 0.585 nan 8.280 nan 0.000 0.524 122 V N -0.965 118.998 119.914 0.082 0.000 2.392 122 V HA -0.303 3.817 4.120 -0.000 0.000 0.249 122 V C 2.103 178.217 176.094 0.033 0.000 1.059 122 V CA 2.110 64.443 62.300 0.055 0.000 1.051 122 V CB -0.763 31.079 31.823 0.032 0.000 0.658 122 V HN 0.366 nan 8.190 nan 0.000 0.455 123 S N -0.632 115.073 115.700 0.007 0.000 2.442 123 S HA -0.270 4.200 4.470 -0.000 0.000 0.236 123 S C 1.922 176.538 174.600 0.027 0.000 1.007 123 S CA 1.195 59.405 58.200 0.017 0.000 0.965 123 S CB -0.311 62.896 63.200 0.012 0.000 0.773 123 S HN 0.607 nan 8.310 nan 0.000 0.504 124 Q N 0.423 120.247 119.800 0.040 0.000 2.291 124 Q HA 0.014 4.354 4.340 -0.000 0.000 0.205 124 Q C 2.203 178.236 176.000 0.055 0.000 0.970 124 Q CA 1.046 56.887 55.803 0.063 0.000 0.876 124 Q CB 0.005 28.808 28.738 0.108 0.000 0.935 124 Q HN 0.339 nan 8.270 nan 0.000 0.455 125 R N -0.355 120.175 120.500 0.049 0.000 2.257 125 R HA 0.344 4.684 4.340 -0.000 0.000 0.195 125 R C -0.201 176.116 176.300 0.028 0.000 0.921 125 R CA 0.656 56.780 56.100 0.040 0.000 1.069 125 R CB -0.166 30.159 30.300 0.041 0.000 1.115 125 R HN 0.056 nan 8.270 nan 0.000 0.571 126 A N 1.625 124.459 122.820 0.024 0.000 2.565 126 A HA 0.013 4.333 4.320 -0.000 0.000 0.237 126 A C 0.243 177.835 177.584 0.014 0.000 1.053 126 A CA 0.448 52.493 52.037 0.013 0.000 0.755 126 A CB 0.067 19.070 19.000 0.005 0.000 0.980 126 A HN 0.502 nan 8.150 nan 0.000 0.506 127 D N 1.904 122.310 120.400 0.010 0.000 2.097 127 D HA -0.013 4.627 4.640 -0.000 0.000 0.197 127 D C 1.057 177.362 176.300 0.008 0.000 0.984 127 D CA 2.002 56.008 54.000 0.009 0.000 0.826 127 D CB 0.029 40.834 40.800 0.007 0.000 0.973 127 D HN 0.682 nan 8.370 nan 0.000 0.460 128 G N -0.428 108.376 108.800 0.006 0.000 2.519 128 G HA2 0.519 4.479 3.960 -0.000 0.000 0.307 128 G HA3 0.519 4.479 3.960 -0.000 0.000 0.307 128 G C -1.270 173.637 174.900 0.011 0.000 1.266 128 G CA -0.356 44.749 45.100 0.008 0.000 0.970 128 G HN -0.024 nan 8.290 nan 0.000 0.481 129 V N 0.805 120.734 119.914 0.026 0.000 2.569 129 V HA 0.468 4.588 4.120 -0.000 0.000 0.301 129 V C -0.577 175.557 176.094 0.067 0.000 1.044 129 V CA -0.685 61.642 62.300 0.044 0.000 0.874 129 V CB 1.682 33.554 31.823 0.081 0.000 1.002 129 V HN 0.598 nan 8.190 nan 0.000 0.424 130 V N 3.785 123.735 119.914 0.060 0.000 2.409 130 V HA 0.910 5.030 4.120 -0.000 0.000 0.291 130 V C 0.219 176.385 176.094 0.119 0.000 1.020 130 V CA -0.283 62.077 62.300 0.099 0.000 0.848 130 V CB 1.637 33.533 31.823 0.121 0.000 0.990 130 V HN 1.042 nan 8.190 nan 0.000 0.430 131 A N 3.148 126.064 122.820 0.160 0.000 2.414 131 A HA 0.787 5.107 4.320 -0.000 0.000 0.306 131 A C 0.768 178.434 177.584 0.136 0.000 1.054 131 A CA -0.040 52.105 52.037 0.180 0.000 0.724 131 A CB 1.589 20.715 19.000 0.211 0.000 1.267 131 A HN 2.016 nan 8.150 nan 0.000 0.418 132 G N -0.152 108.713 108.800 0.108 0.000 2.179 132 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.257 132 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.257 132 G C 0.625 175.575 174.900 0.083 0.000 1.010 132 G CA 0.544 45.689 45.100 0.074 0.000 0.736 132 G HN 1.265 nan 8.290 nan 0.000 0.513 133 C N 0.898 120.260 119.300 0.104 0.000 2.688 133 C HA 0.620 5.080 4.460 -0.000 0.000 0.297 133 C C 2.007 177.023 174.990 0.043 0.000 1.308 133 C CA 0.250 59.335 59.018 0.112 0.000 1.726 133 C CB -1.409 26.468 27.740 0.229 0.000 1.982 133 C HN 1.918 nan 8.230 nan 0.000 0.604 134 G N 1.393 110.226 108.800 0.056 0.000 2.601 134 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.252 134 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.252 134 G C 0.734 175.694 174.900 0.099 0.000 1.294 134 G CA 0.449 45.589 45.100 0.066 0.000 0.912 134 G HN 0.985 nan 8.290 nan 0.000 0.574 135 V N -1.974 118.014 119.914 0.122 0.000 2.970 135 V HA 0.036 4.156 4.120 -0.000 0.000 0.260 135 V C 2.427 178.588 176.094 0.112 0.000 1.100 135 V CA 2.756 65.181 62.300 0.208 0.000 1.122 135 V CB -0.418 31.467 31.823 0.104 0.000 0.721 135 V HN 0.834 nan 8.190 nan 0.000 0.483 136 Q N 1.342 121.104 119.800 -0.065 0.000 2.234 136 Q HA -0.111 4.229 4.340 -0.000 0.000 0.206 136 Q C 2.177 177.825 176.000 -0.587 0.000 0.980 136 Q CA 1.872 57.483 55.803 -0.319 0.000 0.869 136 Q CB -0.589 27.906 28.738 -0.404 0.000 0.912 136 Q HN 0.741 nan 8.270 nan 0.000 0.436 137 G N -0.556 108.057 108.800 -0.311 0.000 2.450 137 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.220 137 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.220 137 G C 0.777 175.619 174.900 -0.098 0.000 1.130 137 G CA 0.809 45.800 45.100 -0.182 0.000 0.760 137 G HN 0.411 nan 8.290 nan 0.000 0.557 138 Y N 0.308 120.562 120.300 -0.076 0.000 2.224 138 Y HA -0.083 4.467 4.550 -0.000 0.000 0.289 138 Y C 2.997 178.898 175.900 0.002 0.000 1.146 138 Y CA 0.901 58.999 58.100 -0.003 0.000 1.182 138 Y CB -0.329 38.156 38.460 0.042 0.000 0.983 138 Y HN 0.063 nan 8.280 nan 0.000 0.524 139 V N -0.416 119.550 119.914 0.085 0.000 2.343 139 V HA -0.310 3.810 4.120 -0.000 0.000 0.247 139 V C 2.062 178.252 176.094 0.160 0.000 1.051 139 V CA 1.756 64.093 62.300 0.062 0.000 1.036 139 V CB -0.883 30.918 31.823 -0.037 0.000 0.654 139 V HN 0.396 nan 8.190 nan 0.000 0.451 140 F N 0.950 120.946 119.950 0.076 0.000 2.095 140 F HA -0.172 4.355 4.527 0.000 0.000 0.298 140 F C 2.564 178.379 175.800 0.024 0.000 1.104 140 F CA 0.996 59.021 58.000 0.042 0.000 1.232 140 F CB -0.984 38.033 39.000 0.028 0.000 0.987 140 F HN 0.300 nan 8.300 nan 0.000 0.475 141 G N 0.496 109.413 108.800 0.195 0.000 2.491 141 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.218 141 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.218 141 G C 1.672 176.623 174.900 0.085 0.000 1.180 141 G CA 1.359 46.515 45.100 0.094 0.000 0.774 141 G HN 0.219 nan 8.290 nan 0.000 0.562 142 V N 0.922 120.901 119.914 0.109 0.000 2.287 142 V HA -0.174 3.946 4.120 -0.000 0.000 0.248 142 V C 2.870 178.976 176.094 0.021 0.000 1.053 142 V CA 2.213 64.561 62.300 0.079 0.000 1.027 142 V CB -0.401 31.491 31.823 0.116 0.000 0.646 142 V HN 0.353 nan 8.190 nan 0.000 0.447 143 E N -0.019 120.220 120.200 0.064 0.000 2.110 143 E HA -0.238 4.111 4.350 -0.000 0.000 0.193 143 E C 2.321 178.892 176.600 -0.047 0.000 0.988 143 E CA 1.194 57.593 56.400 -0.002 0.000 0.804 143 E CB -0.344 29.432 29.700 0.126 0.000 0.745 143 E HN 0.417 nan 8.360 nan 0.000 0.458 144 R N 1.040 121.545 120.500 0.008 0.000 2.073 144 R HA -0.041 4.299 4.340 -0.000 0.000 0.229 144 R C 2.210 178.493 176.300 -0.028 0.000 1.120 144 R CA 0.720 56.814 56.100 -0.010 0.000 0.967 144 R CB -0.522 29.784 30.300 0.011 0.000 0.862 144 R HN 0.071 nan 8.270 nan 0.000 0.436 145 I N 0.915 121.471 120.570 -0.022 0.000 2.163 145 I HA -0.224 3.946 4.170 -0.000 0.000 0.243 145 I C 2.221 178.301 176.117 -0.061 0.000 1.085 145 I CA 1.683 62.969 61.300 -0.024 0.000 1.347 145 I CB -1.594 36.404 38.000 -0.003 0.000 1.044 145 I HN 0.273 nan 8.210 nan 0.000 0.408 146 A N 0.943 123.683 122.820 -0.134 0.000 1.908 146 A HA -0.170 4.149 4.320 -0.000 0.000 0.218 146 A C 2.575 180.073 177.584 -0.143 0.000 1.181 146 A CA 2.313 54.214 52.037 -0.226 0.000 0.627 146 A CB -0.844 17.768 19.000 -0.646 0.000 0.818 146 A HN 0.439 nan 8.150 nan 0.000 0.445 147 A N -0.618 122.135 122.820 -0.111 0.000 1.930 147 A HA 0.030 4.350 4.320 -0.000 0.000 0.217 147 A C 2.163 179.731 177.584 -0.028 0.000 1.175 147 A CA 1.464 53.471 52.037 -0.050 0.000 0.627 147 A CB -0.487 18.493 19.000 -0.033 0.000 0.815 147 A HN 0.476 nan 8.150 nan 0.000 0.443 148 L N -1.206 120.002 121.223 -0.026 0.000 2.131 148 L HA -0.049 4.291 4.340 -0.000 0.000 0.206 148 L C 2.993 179.858 176.870 -0.007 0.000 1.087 148 L CA 0.865 55.697 54.840 -0.012 0.000 0.767 148 L CB -0.421 41.634 42.059 -0.007 0.000 0.917 148 L HN 0.403 nan 8.230 nan 0.000 0.441 149 A N 0.081 122.894 122.820 -0.012 0.000 1.968 149 A HA 0.122 4.442 4.320 -0.000 0.000 0.217 149 A C 1.472 179.056 177.584 -0.000 0.000 1.169 149 A CA 1.075 53.110 52.037 -0.003 0.000 0.638 149 A CB -0.813 18.185 19.000 -0.003 0.000 0.812 149 A HN 0.361 nan 8.150 nan 0.000 0.446 150 G N 0.000 108.797 108.800 -0.005 0.000 5.446 150 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 150 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 150 G CA 0.000 45.104 45.100 0.007 0.000 0.502 150 G HN 0.000 nan 8.290 nan 0.000 0.925