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 1d0i_1_C DATA FIRST_RESID 1 DATA SEQUENCE PRSLANAPIM ILNGPNLNLL GQRQPEIYGS DTLADVEALC VKAAAAHGGT DATA SEQUENCE VDFRQSNHEG ELVDWIHEAR LNHCGIVINP AAYSHTSVAI LDALNTCDGL DATA SEQUENCE PVVEVHISNI HQREPFRHHS YVSQRADGVV AGCGVQGYVF GVERIAALAG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.310 177.300 0.016 0.000 1.155 1 P CA 0.000 63.110 63.100 0.017 0.000 0.800 1 P CB 0.000 31.708 31.700 0.013 0.000 0.726 2 R N 0.571 121.083 120.500 0.020 0.000 2.725 2 R HA 0.787 5.127 4.340 -0.000 0.000 0.277 2 R C 0.028 176.339 176.300 0.019 0.000 0.987 2 R CA -0.621 55.489 56.100 0.016 0.000 0.901 2 R CB 2.304 32.613 30.300 0.015 0.000 1.207 2 R HN 0.451 nan 8.270 nan 0.000 0.463 3 S N 1.231 116.940 115.700 0.015 0.000 2.758 3 S HA 0.265 4.735 4.470 -0.000 0.000 0.292 3 S C 0.871 175.484 174.600 0.021 0.000 1.131 3 S CA -0.640 57.571 58.200 0.018 0.000 0.997 3 S CB 0.908 64.119 63.200 0.017 0.000 1.111 3 S HN 0.470 nan 8.310 nan 0.000 0.552 4 L N 1.132 122.371 121.223 0.027 0.000 2.083 4 L HA 0.103 4.443 4.340 -0.000 0.000 0.209 4 L C 2.879 179.767 176.870 0.031 0.000 1.083 4 L CA 2.263 57.124 54.840 0.035 0.000 0.752 4 L CB -1.374 40.714 42.059 0.049 0.000 0.899 4 L HN 0.961 nan 8.230 nan 0.000 0.433 5 A N -0.815 122.021 122.820 0.027 0.000 1.930 5 A HA -0.156 4.164 4.320 -0.000 0.000 0.217 5 A C 1.977 179.565 177.584 0.007 0.000 1.175 5 A CA 1.706 53.754 52.037 0.019 0.000 0.627 5 A CB -0.450 18.560 19.000 0.018 0.000 0.815 5 A HN 0.507 nan 8.150 nan 0.000 0.443 6 N N -0.419 118.283 118.700 0.003 0.000 2.373 6 N HA 0.290 5.030 4.740 -0.000 0.000 0.181 6 N C 0.077 175.573 175.510 -0.024 0.000 1.082 6 N CA 1.007 54.052 53.050 -0.009 0.000 0.885 6 N CB 0.354 38.837 38.487 -0.005 0.000 0.977 6 N HN 0.485 nan 8.380 nan 0.000 0.462 7 A N 0.770 123.576 122.820 -0.023 0.000 2.566 7 A HA 0.520 4.839 4.320 -0.000 0.000 0.297 7 A C -2.798 174.763 177.584 -0.037 0.000 1.059 7 A CA -1.146 50.855 52.037 -0.060 0.000 0.691 7 A CB 1.633 20.594 19.000 -0.066 0.000 1.282 7 A HN -0.196 nan 8.150 nan 0.000 0.401 8 P HA 0.276 nan 4.420 nan 0.000 0.270 8 P C -0.460 176.918 177.300 0.130 0.000 1.223 8 P CA 0.174 63.284 63.100 0.016 0.000 0.785 8 P CB 0.438 32.141 31.700 0.005 0.000 0.923 9 I N 1.893 122.550 120.570 0.145 0.000 2.416 9 I HA 0.165 4.335 4.170 -0.000 0.000 0.288 9 I C 1.087 177.308 176.117 0.173 0.000 1.051 9 I CA -0.484 60.904 61.300 0.147 0.000 1.375 9 I CB 0.503 38.565 38.000 0.102 0.000 1.407 9 I HN 0.295 nan 8.210 nan 0.000 0.516 10 M N 8.146 127.796 119.600 0.084 0.000 2.146 10 M HA 0.390 4.870 4.480 -0.000 0.000 0.357 10 M C -0.855 175.415 176.300 -0.051 0.000 1.261 10 M CA 0.232 55.479 55.300 -0.088 0.000 1.106 10 M CB 0.400 32.774 32.600 -0.377 0.000 1.612 10 M HN 0.316 nan 8.290 nan 0.000 0.470 11 I N 7.611 128.145 120.570 -0.060 0.000 2.354 11 I HA 0.326 4.496 4.170 -0.000 0.000 0.286 11 I C -1.146 174.817 176.117 -0.257 0.000 1.007 11 I CA -0.409 60.827 61.300 -0.107 0.000 1.167 11 I CB 0.638 38.600 38.000 -0.062 0.000 1.320 11 I HN 0.707 nan 8.210 nan 0.000 0.458 12 L N 6.771 127.899 121.223 -0.159 0.000 2.333 12 L HA 0.509 4.849 4.340 -0.000 0.000 0.280 12 L C -0.156 176.663 176.870 -0.084 0.000 1.004 12 L CA -0.477 54.310 54.840 -0.088 0.000 0.820 12 L CB 1.706 43.780 42.059 0.026 0.000 1.247 12 L HN 0.521 nan 8.230 nan 0.000 0.416 13 N N 1.792 120.450 118.700 -0.070 0.000 2.314 13 N HA 0.436 5.176 4.740 -0.000 0.000 0.294 13 N C -0.130 175.410 175.510 0.051 0.000 1.029 13 N CA -0.315 52.724 53.050 -0.019 0.000 0.845 13 N CB 2.779 41.231 38.487 -0.059 0.000 1.321 13 N HN 0.743 nan 8.380 nan 0.000 0.481 14 G N 1.275 110.097 108.800 0.037 0.000 2.510 14 G HA2 0.352 4.312 3.960 -0.000 0.000 0.280 14 G HA3 0.352 4.312 3.960 -0.000 0.000 0.280 14 G C -2.489 172.393 174.900 -0.029 0.000 1.386 14 G CA -0.907 44.212 45.100 0.032 0.000 1.047 14 G HN 0.283 nan 8.290 nan 0.000 0.527 15 P HA 0.030 nan 4.420 nan 0.000 0.269 15 P C -0.180 177.036 177.300 -0.140 0.000 1.209 15 P CA 0.156 63.145 63.100 -0.184 0.000 0.776 15 P CB 0.800 32.246 31.700 -0.424 0.000 0.876 16 N N -0.084 118.556 118.700 -0.099 0.000 2.955 16 N HA -0.175 4.565 4.740 -0.000 0.000 0.230 16 N C 1.124 176.576 175.510 -0.097 0.000 0.891 16 N CA 1.023 54.014 53.050 -0.097 0.000 1.002 16 N CB -1.725 36.687 38.487 -0.125 0.000 1.063 16 N HN 0.420 nan 8.380 nan 0.000 0.601 17 L N 1.909 123.093 121.223 -0.064 0.000 2.275 17 L HA -0.090 4.250 4.340 -0.000 0.000 0.215 17 L C 2.229 179.099 176.870 0.000 0.000 1.119 17 L CA 1.315 56.133 54.840 -0.036 0.000 0.790 17 L CB -0.455 41.618 42.059 0.024 0.000 0.919 17 L HN 0.354 nan 8.230 nan 0.000 0.443 18 N N 1.306 120.016 118.700 0.017 0.000 2.192 18 N HA -0.244 4.496 4.740 -0.000 0.000 0.188 18 N C 1.515 177.028 175.510 0.005 0.000 1.013 18 N CA 1.577 54.646 53.050 0.033 0.000 0.863 18 N CB -0.560 37.952 38.487 0.042 0.000 0.990 18 N HN 0.427 nan 8.380 nan 0.000 0.430 19 L N 0.009 121.216 121.223 -0.026 0.000 2.591 19 L HA 0.202 4.542 4.340 -0.000 0.000 0.228 19 L C 0.585 177.426 176.870 -0.048 0.000 1.133 19 L CA -0.601 54.217 54.840 -0.037 0.000 0.880 19 L CB -0.351 41.676 42.059 -0.053 0.000 1.033 19 L HN 0.060 nan 8.230 nan 0.000 0.450 20 L N 1.360 122.552 121.223 -0.051 0.000 2.593 20 L HA 0.068 4.408 4.340 -0.000 0.000 0.287 20 L C 1.259 178.127 176.870 -0.004 0.000 1.243 20 L CA 1.688 56.505 54.840 -0.037 0.000 0.890 20 L CB 0.280 42.340 42.059 0.002 0.000 1.134 20 L HN 0.367 nan 8.230 nan 0.000 0.502 21 G N 2.402 111.214 108.800 0.019 0.000 2.234 21 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.235 21 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.235 21 G C 0.854 175.766 174.900 0.020 0.000 0.997 21 G CA 0.503 45.619 45.100 0.026 0.000 0.623 21 G HN 0.631 nan 8.290 nan 0.000 0.514 22 Q N -0.064 119.740 119.800 0.008 0.000 2.354 22 Q HA 0.450 4.790 4.340 -0.000 0.000 0.203 22 Q C 1.482 177.492 176.000 0.016 0.000 0.933 22 Q CA 1.345 57.153 55.803 0.007 0.000 0.901 22 Q CB 0.156 28.892 28.738 -0.003 0.000 1.007 22 Q HN 0.924 nan 8.270 nan 0.000 0.495 23 R N 0.954 121.468 120.500 0.024 0.000 2.781 23 R HA 0.244 4.584 4.340 -0.000 0.000 0.269 23 R C -1.204 175.153 176.300 0.095 0.000 1.025 23 R CA -0.368 55.758 56.100 0.043 0.000 0.914 23 R CB -0.148 30.167 30.300 0.026 0.000 1.236 23 R HN 0.308 nan 8.270 nan 0.000 0.465 24 Q N -0.717 119.147 119.800 0.107 0.000 2.417 24 Q HA -0.119 4.221 4.340 -0.000 0.000 0.368 24 Q C -1.613 174.489 176.000 0.169 0.000 1.359 24 Q CA 0.961 56.852 55.803 0.147 0.000 1.122 24 Q CB -1.267 27.596 28.738 0.208 0.000 1.295 24 Q HN 0.589 nan 8.270 nan 0.000 0.337 25 P HA -0.066 nan 4.420 nan 0.000 0.231 25 P C 1.055 178.388 177.300 0.055 0.000 1.168 25 P CA 0.957 64.111 63.100 0.090 0.000 0.779 25 P CB 0.308 32.045 31.700 0.061 0.000 0.844 26 E N 0.511 120.733 120.200 0.036 0.000 2.085 26 E HA -0.138 4.212 4.350 -0.000 0.000 0.194 26 E C 1.931 178.513 176.600 -0.030 0.000 0.994 26 E CA 1.327 57.730 56.400 0.006 0.000 0.801 26 E CB -0.869 28.831 29.700 0.001 0.000 0.743 26 E HN 0.227 nan 8.360 nan 0.000 0.453 27 I N -1.516 119.020 120.570 -0.056 0.000 2.270 27 I HA -0.148 4.022 4.170 -0.000 0.000 0.239 27 I C 1.289 177.223 176.117 -0.304 0.000 1.080 27 I CA 0.792 61.956 61.300 -0.227 0.000 1.383 27 I CB -0.095 37.721 38.000 -0.306 0.000 1.097 27 I HN 0.077 nan 8.210 nan 0.000 0.420 28 Y N 1.081 121.401 120.300 0.033 0.000 2.457 28 Y HA 0.403 4.953 4.550 -0.000 0.000 0.263 28 Y C 1.325 177.247 175.900 0.036 0.000 1.164 28 Y CA 0.213 58.337 58.100 0.041 0.000 1.274 28 Y CB -0.086 38.401 38.460 0.044 0.000 1.097 28 Y HN 0.250 nan 8.280 nan 0.000 0.523 29 G N 0.504 109.384 108.800 0.133 0.000 2.741 29 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.222 29 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.222 29 G C 0.543 175.491 174.900 0.081 0.000 1.364 29 G CA 0.007 45.159 45.100 0.086 0.000 0.866 29 G HN 0.554 nan 8.290 nan 0.000 0.555 30 S N -0.839 114.891 115.700 0.051 0.000 2.730 30 S HA 0.364 4.834 4.470 -0.000 0.000 0.244 30 S C -0.020 174.593 174.600 0.023 0.000 1.022 30 S CA 0.548 58.770 58.200 0.036 0.000 1.014 30 S CB 0.505 63.721 63.200 0.026 0.000 0.963 30 S HN 0.649 nan 8.310 nan 0.000 0.540 31 D N 3.557 123.971 120.400 0.023 0.000 2.304 31 D HA 0.314 4.954 4.640 -0.000 0.000 0.247 31 D C 0.730 177.030 176.300 -0.000 0.000 1.089 31 D CA 0.306 54.308 54.000 0.002 0.000 0.910 31 D CB 1.716 42.513 40.800 -0.005 0.000 1.199 31 D HN 0.477 nan 8.370 nan 0.000 0.426 32 T N -1.245 113.296 114.554 -0.021 0.000 2.810 32 T HA 0.151 4.501 4.350 -0.000 0.000 0.277 32 T C 1.209 175.886 174.700 -0.039 0.000 0.973 32 T CA -0.729 61.357 62.100 -0.023 0.000 0.949 32 T CB 0.780 69.629 68.868 -0.031 0.000 1.075 32 T HN 0.109 nan 8.240 nan 0.000 0.537 33 L N 0.903 122.114 121.223 -0.020 0.000 2.141 33 L HA 0.210 4.550 4.340 -0.000 0.000 0.209 33 L C 2.778 179.573 176.870 -0.125 0.000 1.094 33 L CA 2.025 56.867 54.840 0.004 0.000 0.763 33 L CB -1.456 40.661 42.059 0.096 0.000 0.908 33 L HN 0.934 nan 8.230 nan 0.000 0.437 34 A N -0.979 121.761 122.820 -0.133 0.000 1.933 34 A HA -0.209 4.111 4.320 -0.000 0.000 0.218 34 A C 1.986 179.432 177.584 -0.231 0.000 1.175 34 A CA 1.793 53.704 52.037 -0.210 0.000 0.628 34 A CB -0.677 18.247 19.000 -0.127 0.000 0.814 34 A HN 0.455 nan 8.150 nan 0.000 0.444 35 D N -0.231 120.073 120.400 -0.160 0.000 2.149 35 D HA -0.109 4.531 4.640 -0.000 0.000 0.198 35 D C 2.048 178.239 176.300 -0.182 0.000 0.990 35 D CA 1.471 55.388 54.000 -0.138 0.000 0.839 35 D CB -0.303 40.446 40.800 -0.085 0.000 0.948 35 D HN 0.245 nan 8.370 nan 0.000 0.460 36 V N 0.786 120.564 119.914 -0.227 0.000 2.358 36 V HA -0.186 3.934 4.120 -0.000 0.000 0.246 36 V C 2.433 178.281 176.094 -0.410 0.000 1.047 36 V CA 1.584 63.710 62.300 -0.290 0.000 1.035 36 V CB -0.439 31.169 31.823 -0.358 0.000 0.658 36 V HN 0.200 nan 8.190 nan 0.000 0.452 37 E N 0.610 120.325 120.200 -0.809 0.000 2.058 37 E HA -0.253 4.097 4.350 -0.000 0.000 0.194 37 E C 2.242 178.577 176.600 -0.441 0.000 0.997 37 E CA 1.505 57.239 56.400 -1.110 0.000 0.801 37 E CB -0.273 28.595 29.700 -1.386 0.000 0.746 37 E HN 0.546 nan 8.360 nan 0.000 0.450 38 A N 1.042 123.674 122.820 -0.313 0.000 1.908 38 A HA -0.197 4.123 4.320 -0.000 0.000 0.218 38 A C 2.226 179.742 177.584 -0.112 0.000 1.181 38 A CA 1.483 53.417 52.037 -0.172 0.000 0.627 38 A CB -0.799 18.118 19.000 -0.138 0.000 0.818 38 A HN 0.343 nan 8.150 nan 0.000 0.445 39 L N -0.804 120.353 121.223 -0.110 0.000 2.042 39 L HA -0.280 4.060 4.340 -0.000 0.000 0.210 39 L C 2.740 179.606 176.870 -0.006 0.000 1.076 39 L CA 1.525 56.335 54.840 -0.050 0.000 0.749 39 L CB -0.681 41.351 42.059 -0.046 0.000 0.893 39 L HN 0.523 nan 8.230 nan 0.000 0.432 40 C N -1.470 117.830 119.300 -0.002 0.000 2.446 40 C HA -0.094 4.366 4.460 -0.000 0.000 0.277 40 C C 2.806 177.832 174.990 0.060 0.000 1.275 40 C CA 0.165 59.232 59.018 0.082 0.000 1.727 40 C CB -0.505 27.347 27.740 0.188 0.000 2.010 40 C HN 0.335 nan 8.230 nan 0.000 0.486 41 V N 1.467 121.383 119.914 0.004 0.000 2.295 41 V HA -0.257 3.863 4.120 -0.000 0.000 0.246 41 V C 2.586 178.691 176.094 0.019 0.000 1.049 41 V CA 2.306 64.609 62.300 0.006 0.000 1.024 41 V CB -0.655 31.146 31.823 -0.037 0.000 0.648 41 V HN 0.611 nan 8.190 nan 0.000 0.447 42 K N 0.239 120.644 120.400 0.008 0.000 2.057 42 K HA -0.155 4.165 4.320 -0.000 0.000 0.207 42 K C 2.156 178.783 176.600 0.045 0.000 1.049 42 K CA 1.570 57.866 56.287 0.015 0.000 0.931 42 K CB -0.337 32.164 32.500 0.001 0.000 0.714 42 K HN 0.404 nan 8.250 nan 0.000 0.440 43 A N 1.024 123.888 122.820 0.074 0.000 1.902 43 A HA -0.066 4.254 4.320 -0.000 0.000 0.217 43 A C 2.331 180.031 177.584 0.193 0.000 1.181 43 A CA 1.799 53.916 52.037 0.133 0.000 0.623 43 A CB -0.791 18.295 19.000 0.143 0.000 0.818 43 A HN 0.497 nan 8.150 nan 0.000 0.443 44 A N -0.322 122.588 122.820 0.149 0.000 1.969 44 A HA 0.257 4.577 4.320 -0.000 0.000 0.218 44 A C 2.442 180.100 177.584 0.124 0.000 1.169 44 A CA 1.741 53.870 52.037 0.154 0.000 0.635 44 A CB -0.842 18.223 19.000 0.108 0.000 0.810 44 A HN 0.980 nan 8.150 nan 0.000 0.445 45 A N 0.080 122.943 122.820 0.072 0.000 1.902 45 A HA 0.173 4.493 4.320 -0.000 0.000 0.217 45 A C 2.401 179.992 177.584 0.012 0.000 1.181 45 A CA 1.814 53.873 52.037 0.036 0.000 0.623 45 A CB -0.951 18.058 19.000 0.015 0.000 0.818 45 A HN 1.100 nan 8.150 nan 0.000 0.443 46 A N -1.666 121.145 122.820 -0.016 0.000 2.178 46 A HA -0.137 4.183 4.320 -0.000 0.000 0.218 46 A C 1.556 178.956 177.584 -0.307 0.000 1.157 46 A CA 1.329 53.281 52.037 -0.142 0.000 0.689 46 A CB -0.656 18.252 19.000 -0.154 0.000 0.787 46 A HN 0.690 nan 8.150 nan 0.000 0.465 47 H N -1.968 117.117 119.070 0.026 0.000 2.674 47 H HA 0.287 4.843 4.556 0.000 0.000 0.274 47 H C 1.450 176.790 175.328 0.021 0.000 1.121 47 H CA 0.404 56.468 56.048 0.026 0.000 1.132 47 H CB 0.285 30.067 29.762 0.033 0.000 1.606 47 H HN 0.586 nan 8.280 nan 0.000 0.558 48 G N 1.112 109.961 108.800 0.081 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 0.644 175.580 174.900 0.060 0.000 0.991 48 G CA 0.323 45.456 45.100 0.054 0.000 0.689 48 G HN 0.696 nan 8.290 nan 0.000 0.522 49 G N -1.349 107.502 108.800 0.084 0.000 2.820 49 G HA2 0.937 4.897 3.960 -0.000 0.000 0.291 49 G HA3 0.937 4.897 3.960 -0.000 0.000 0.291 49 G C 0.002 174.936 174.900 0.057 0.000 1.323 49 G CA 0.559 45.698 45.100 0.066 0.000 1.055 49 G HN 1.245 nan 8.290 nan 0.000 0.520 50 T N -2.964 111.619 114.554 0.049 0.000 2.907 50 T HA 0.719 5.069 4.350 -0.000 0.000 0.290 50 T C -0.367 174.375 174.700 0.069 0.000 1.066 50 T CA -0.462 61.666 62.100 0.046 0.000 1.012 50 T CB 1.416 70.298 68.868 0.024 0.000 1.184 50 T HN 1.467 nan 8.240 nan 0.000 0.522 51 V N -1.379 118.581 119.914 0.076 0.000 2.769 51 V HA 0.810 4.930 4.120 -0.000 0.000 0.312 51 V C -1.523 174.640 176.094 0.116 0.000 1.061 51 V CA -0.826 61.543 62.300 0.115 0.000 0.931 51 V CB 1.885 33.797 31.823 0.148 0.000 1.010 51 V HN 1.008 nan 8.190 nan 0.000 0.433 52 D N 3.260 123.746 120.400 0.144 0.000 2.408 52 D HA 0.333 4.973 4.640 -0.000 0.000 0.261 52 D C -1.367 174.987 176.300 0.090 0.000 1.190 52 D CA -0.279 53.790 54.000 0.115 0.000 0.910 52 D CB 0.949 41.872 40.800 0.206 0.000 1.097 52 D HN 0.551 nan 8.370 nan 0.000 0.522 53 F N 3.865 123.779 119.950 -0.060 0.000 2.410 53 F HA 0.518 5.045 4.527 0.000 0.000 0.349 53 F C -0.105 175.630 175.800 -0.109 0.000 1.117 53 F CA -0.346 57.617 58.000 -0.061 0.000 1.104 53 F CB 0.578 39.551 39.000 -0.045 0.000 1.122 53 F HN 0.156 nan 8.300 nan 0.000 0.483 54 R N 4.085 124.443 120.500 -0.237 0.000 2.808 54 R HA 0.486 4.826 4.340 -0.000 0.000 0.272 54 R C -1.537 174.726 176.300 -0.061 0.000 0.995 54 R CA -1.241 54.749 56.100 -0.184 0.000 0.917 54 R CB 2.301 32.251 30.300 -0.584 0.000 1.217 54 R HN 0.515 nan 8.270 nan 0.000 0.471 55 Q N 1.259 121.167 119.800 0.181 0.000 2.345 55 Q HA 0.488 4.828 4.340 -0.000 0.000 0.275 55 Q C -1.803 174.420 176.000 0.372 0.000 1.063 55 Q CA -0.308 55.635 55.803 0.233 0.000 0.819 55 Q CB 2.792 31.615 28.738 0.141 0.000 1.356 55 Q HN 0.636 nan 8.270 nan 0.000 0.418 56 S N 2.251 118.102 115.700 0.251 0.000 2.537 56 S HA 0.484 4.954 4.470 -0.000 0.000 0.270 56 S C -0.561 174.120 174.600 0.134 0.000 1.142 56 S CA -0.462 57.837 58.200 0.165 0.000 0.870 56 S CB 0.940 64.090 63.200 -0.084 0.000 1.112 56 S HN 0.661 nan 8.310 nan 0.000 0.466 57 N N 1.617 120.418 118.700 0.168 0.000 2.336 57 N HA 0.111 4.851 4.740 -0.000 0.000 0.189 57 N C -0.536 175.000 175.510 0.043 0.000 1.113 57 N CA 0.342 53.422 53.050 0.050 0.000 0.858 57 N CB -0.006 38.453 38.487 -0.046 0.000 0.970 57 N HN 0.594 nan 8.380 nan 0.000 0.471 58 H N 0.514 119.619 119.070 0.059 0.000 2.556 58 H HA 0.085 4.641 4.556 -0.000 0.000 0.310 58 H C 0.855 176.112 175.328 -0.118 0.000 1.057 58 H CA -0.217 55.822 56.048 -0.015 0.000 1.264 58 H CB 2.084 31.772 29.762 -0.124 0.000 1.404 58 H HN 0.225 nan 8.280 nan 0.000 0.462 59 E N 3.425 123.494 120.200 -0.219 0.000 2.058 59 E HA -0.154 4.196 4.350 -0.000 0.000 0.194 59 E C 2.014 178.419 176.600 -0.325 0.000 0.997 59 E CA 1.341 57.419 56.400 -0.537 0.000 0.801 59 E CB -0.133 29.029 29.700 -0.896 0.000 0.746 59 E HN 0.895 nan 8.360 nan 0.000 0.450 60 G N 0.631 109.288 108.800 -0.239 0.000 2.432 60 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.219 60 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.219 60 G C 1.420 176.133 174.900 -0.311 0.000 1.135 60 G CA 0.853 45.816 45.100 -0.229 0.000 0.767 60 G HN 0.428 nan 8.290 nan 0.000 0.550 61 E N -0.001 119.985 120.200 -0.357 0.000 2.072 61 E HA -0.032 4.318 4.350 -0.000 0.000 0.191 61 E C 2.455 178.532 176.600 -0.871 0.000 0.985 61 E CA 0.439 56.431 56.400 -0.679 0.000 0.801 61 E CB -0.202 29.036 29.700 -0.770 0.000 0.750 61 E HN 0.445 nan 8.360 nan 0.000 0.452 62 L N 0.240 121.133 121.223 -0.549 0.000 2.131 62 L HA -0.169 4.171 4.340 -0.000 0.000 0.210 62 L C 2.437 179.161 176.870 -0.243 0.000 1.092 62 L CA 0.583 55.237 54.840 -0.310 0.000 0.759 62 L CB -0.274 41.710 42.059 -0.125 0.000 0.903 62 L HN 0.115 nan 8.230 nan 0.000 0.435 63 V N -0.433 119.294 119.914 -0.312 0.000 2.358 63 V HA -0.261 3.859 4.120 -0.000 0.000 0.246 63 V C 2.111 177.874 176.094 -0.552 0.000 1.047 63 V CA 1.776 63.850 62.300 -0.377 0.000 1.035 63 V CB -0.505 31.103 31.823 -0.359 0.000 0.658 63 V HN 0.412 nan 8.190 nan 0.000 0.452 64 D N -0.717 119.422 120.400 -0.435 0.000 2.123 64 D HA -0.196 4.444 4.640 -0.000 0.000 0.196 64 D C 1.962 178.250 176.300 -0.019 0.000 0.992 64 D CA 1.330 55.166 54.000 -0.273 0.000 0.833 64 D CB -0.251 40.420 40.800 -0.215 0.000 0.954 64 D HN 0.522 nan 8.370 nan 0.000 0.455 65 W N 1.051 122.270 121.300 -0.135 0.000 2.388 65 W HA 0.094 4.754 4.660 0.000 0.000 0.294 65 W C 2.363 178.824 176.519 -0.098 0.000 1.212 65 W CA -0.151 57.137 57.345 -0.095 0.000 1.271 65 W CB -1.085 28.321 29.460 -0.091 0.000 1.126 65 W HN 0.021 nan 8.180 nan 0.000 0.535 66 I N -0.625 119.998 120.570 0.089 0.000 2.208 66 I HA -0.337 3.833 4.170 -0.000 0.000 0.245 66 I C 2.220 178.429 176.117 0.153 0.000 1.097 66 I CA 1.600 62.939 61.300 0.064 0.000 1.363 66 I CB -0.813 37.200 38.000 0.021 0.000 1.051 66 I HN 0.080 nan 8.210 nan 0.000 0.413 67 H N -0.115 118.988 119.070 0.055 0.000 2.421 67 H HA -0.184 4.372 4.556 -0.000 0.000 0.298 67 H C 2.192 177.561 175.328 0.068 0.000 1.087 67 H CA 0.978 57.055 56.048 0.049 0.000 1.330 67 H CB 0.119 29.905 29.762 0.040 0.000 1.388 67 H HN 0.399 nan 8.280 nan 0.000 0.526 68 E N 0.834 121.164 120.200 0.217 0.000 2.072 68 E HA -0.144 4.206 4.350 -0.000 0.000 0.191 68 E C 2.421 179.129 176.600 0.181 0.000 0.985 68 E CA 0.684 57.190 56.400 0.177 0.000 0.801 68 E CB 0.011 29.814 29.700 0.172 0.000 0.750 68 E HN 0.454 nan 8.360 nan 0.000 0.452 69 A N 1.219 124.098 122.820 0.099 0.000 1.972 69 A HA -0.176 4.144 4.320 -0.000 0.000 0.219 69 A C 2.037 179.715 177.584 0.156 0.000 1.169 69 A CA 1.236 53.324 52.037 0.085 0.000 0.635 69 A CB -0.427 18.508 19.000 -0.109 0.000 0.810 69 A HN 0.175 nan 8.150 nan 0.000 0.446 70 R N -0.495 120.075 120.500 0.116 0.000 2.159 70 R HA -0.090 4.250 4.340 -0.000 0.000 0.237 70 R C 1.375 177.727 176.300 0.086 0.000 1.131 70 R CA 1.595 57.749 56.100 0.090 0.000 0.982 70 R CB -0.404 29.938 30.300 0.071 0.000 0.868 70 R HN 0.574 nan 8.270 nan 0.000 0.453 71 L N -0.998 120.287 121.223 0.103 0.000 2.609 71 L HA 0.184 4.524 4.340 -0.000 0.000 0.230 71 L C 0.962 177.876 176.870 0.073 0.000 1.087 71 L CA 0.156 55.041 54.840 0.075 0.000 0.874 71 L CB 0.173 42.272 42.059 0.065 0.000 1.114 71 L HN 0.074 nan 8.230 nan 0.000 0.488 72 N N -1.451 117.326 118.700 0.128 0.000 2.143 72 N HA 0.161 4.901 4.740 -0.000 0.000 0.222 72 N C -0.515 174.902 175.510 -0.155 0.000 1.264 72 N CA 0.024 53.080 53.050 0.010 0.000 0.897 72 N CB 1.070 39.560 38.487 0.005 0.000 1.092 72 N HN 0.309 nan 8.380 nan 0.000 0.516 73 H N -1.114 117.965 119.070 0.016 0.000 2.928 73 H HA 0.240 4.796 4.556 -0.000 0.000 0.371 73 H C 0.958 176.296 175.328 0.017 0.000 1.186 73 H CA -0.911 55.145 56.048 0.014 0.000 1.134 73 H CB 1.362 31.132 29.762 0.014 0.000 1.824 73 H HN 0.050 nan 8.280 nan 0.000 0.554 74 C N -0.465 118.915 119.300 0.133 0.000 2.634 74 C HA 0.705 5.164 4.460 -0.000 0.000 0.268 74 C C 1.019 176.053 174.990 0.074 0.000 1.322 74 C CA 0.438 59.503 59.018 0.078 0.000 1.737 74 C CB -0.931 26.840 27.740 0.050 0.000 1.976 74 C HN 0.882 nan 8.230 nan 0.000 0.547 75 G N -0.178 108.676 108.800 0.090 0.000 2.523 75 G HA2 0.586 4.546 3.960 -0.000 0.000 0.291 75 G HA3 0.586 4.546 3.960 -0.000 0.000 0.291 75 G C -1.872 173.053 174.900 0.041 0.000 1.450 75 G CA -0.673 44.459 45.100 0.054 0.000 0.790 75 G HN 0.247 nan 8.290 nan 0.000 0.496 76 I N 0.332 120.912 120.570 0.017 0.000 2.498 76 I HA 0.463 4.633 4.170 -0.000 0.000 0.290 76 I C -0.536 175.576 176.117 -0.008 0.000 1.032 76 I CA -1.150 60.147 61.300 -0.006 0.000 1.073 76 I CB 2.362 40.352 38.000 -0.016 0.000 1.251 76 I HN 0.191 nan 8.210 nan 0.000 0.426 77 V N 7.159 127.065 119.914 -0.012 0.000 2.357 77 V HA 0.476 4.596 4.120 -0.000 0.000 0.284 77 V C -0.291 175.766 176.094 -0.062 0.000 1.018 77 V CA -0.517 61.767 62.300 -0.026 0.000 0.841 77 V CB 1.929 33.761 31.823 0.016 0.000 0.991 77 V HN 0.536 nan 8.190 nan 0.000 0.437 78 I N 4.631 125.141 120.570 -0.101 0.000 2.466 78 I HA 0.537 4.707 4.170 -0.000 0.000 0.289 78 I C -0.764 175.232 176.117 -0.202 0.000 1.026 78 I CA -0.437 60.797 61.300 -0.110 0.000 1.078 78 I CB 1.811 39.772 38.000 -0.065 0.000 1.249 78 I HN 0.599 nan 8.210 nan 0.000 0.429 79 N N 9.327 127.909 118.700 -0.196 0.000 2.621 79 N HA 0.432 5.172 4.740 -0.000 0.000 0.237 79 N C -2.260 173.174 175.510 -0.128 0.000 0.997 79 N CA -2.465 50.428 53.050 -0.262 0.000 0.918 79 N CB 1.523 39.891 38.487 -0.198 0.000 1.122 79 N HN 0.319 nan 8.380 nan 0.000 0.510 80 P HA 0.107 nan 4.420 nan 0.000 0.236 80 P C 0.531 177.832 177.300 0.002 0.000 1.177 80 P CA 0.604 63.696 63.100 -0.012 0.000 0.773 80 P CB 0.225 31.932 31.700 0.012 0.000 0.878 81 A N 0.781 123.603 122.820 0.004 0.000 5.584 81 A HA -0.290 4.030 4.320 -0.000 0.000 0.303 81 A C 2.004 179.596 177.584 0.014 0.000 1.923 81 A CA 1.818 53.881 52.037 0.044 0.000 0.717 81 A CB -2.216 16.773 19.000 -0.018 0.000 1.281 81 A HN 0.316 nan 8.150 nan 0.000 0.379 82 A N -3.019 119.775 122.820 -0.042 0.000 2.024 82 A HA 0.066 4.386 4.320 -0.000 0.000 0.220 82 A C 1.722 179.317 177.584 0.018 0.000 1.164 82 A CA 2.606 54.662 52.037 0.031 0.000 0.643 82 A CB -0.697 18.245 19.000 -0.096 0.000 0.806 82 A HN 1.182 nan 8.150 nan 0.000 0.451 83 Y N 0.516 120.823 120.300 0.012 0.000 2.571 83 Y HA -0.025 4.525 4.550 0.000 0.000 0.294 83 Y C 2.693 178.575 175.900 -0.029 0.000 1.141 83 Y CA 0.273 58.373 58.100 0.000 0.000 1.308 83 Y CB -0.797 37.652 38.460 -0.018 0.000 1.002 83 Y HN 0.285 nan 8.280 nan 0.000 0.551 84 S N -0.840 114.841 115.700 -0.031 0.000 2.383 84 S HA -0.182 4.288 4.470 -0.000 0.000 0.229 84 S C 1.462 175.944 174.600 -0.198 0.000 1.030 84 S CA 1.465 59.565 58.200 -0.168 0.000 1.002 84 S CB -0.296 62.694 63.200 -0.349 0.000 0.829 84 S HN 0.587 nan 8.310 nan 0.000 0.467 85 H N 0.424 119.635 119.070 0.234 0.000 2.544 85 H HA 0.154 4.710 4.556 -0.000 0.000 0.269 85 H C 2.199 177.767 175.328 0.401 0.000 0.970 85 H CA 1.580 57.780 56.048 0.253 0.000 1.219 85 H CB -0.204 29.714 29.762 0.260 0.000 1.421 85 H HN 0.613 nan 8.280 nan 0.000 0.555 86 T N -3.620 111.201 114.554 0.445 0.000 2.954 86 T HA 0.111 4.461 4.350 -0.000 0.000 0.252 86 T C 1.038 175.846 174.700 0.180 0.000 0.983 86 T CA -0.181 62.140 62.100 0.368 0.000 0.941 86 T CB 0.024 69.052 68.868 0.267 0.000 1.141 86 T HN 0.019 nan 8.240 nan 0.000 0.500 87 S N 1.575 117.356 115.700 0.134 0.000 2.473 87 S HA 0.426 4.896 4.470 -0.000 0.000 0.312 87 S C 1.111 175.555 174.600 -0.260 0.000 1.087 87 S CA -0.591 57.554 58.200 -0.091 0.000 1.077 87 S CB 0.252 63.392 63.200 -0.101 0.000 1.065 87 S HN 0.265 nan 8.310 nan 0.000 0.510 88 V N 5.238 124.868 119.914 -0.474 0.000 2.667 88 V HA -0.088 4.032 4.120 -0.000 0.000 0.252 88 V C 2.581 178.540 176.094 -0.224 0.000 1.065 88 V CA 1.888 63.895 62.300 -0.489 0.000 1.083 88 V CB -1.026 30.511 31.823 -0.477 0.000 0.692 88 V HN 0.880 nan 8.190 nan 0.000 0.468 89 A N 0.207 122.913 122.820 -0.190 0.000 1.902 89 A HA -0.163 4.157 4.320 -0.000 0.000 0.217 89 A C 2.174 179.694 177.584 -0.106 0.000 1.181 89 A CA 1.791 53.746 52.037 -0.137 0.000 0.623 89 A CB -0.451 18.453 19.000 -0.160 0.000 0.818 89 A HN 0.492 nan 8.150 nan 0.000 0.443 90 I N -0.768 119.732 120.570 -0.116 0.000 2.252 90 I HA -0.200 3.970 4.170 -0.000 0.000 0.245 90 I C 2.417 178.519 176.117 -0.026 0.000 1.102 90 I CA 1.093 62.349 61.300 -0.074 0.000 1.385 90 I CB -0.231 37.731 38.000 -0.062 0.000 1.064 90 I HN 0.435 nan 8.210 nan 0.000 0.414 91 L N 0.895 122.106 121.223 -0.020 0.000 2.012 91 L HA -0.256 4.084 4.340 -0.000 0.000 0.210 91 L C 1.891 178.770 176.870 0.015 0.000 1.073 91 L CA 2.090 56.941 54.840 0.019 0.000 0.748 91 L CB -0.852 41.231 42.059 0.040 0.000 0.891 91 L HN 0.169 nan 8.230 nan 0.000 0.431 92 D N -0.006 120.390 120.400 -0.007 0.000 2.144 92 D HA -0.113 4.527 4.640 -0.000 0.000 0.200 92 D C 2.218 178.544 176.300 0.043 0.000 0.978 92 D CA 1.476 55.482 54.000 0.010 0.000 0.833 92 D CB -0.223 40.574 40.800 -0.006 0.000 0.961 92 D HN 0.538 nan 8.370 nan 0.000 0.470 93 A N 0.549 123.401 122.820 0.055 0.000 1.902 93 A HA -0.105 4.215 4.320 -0.000 0.000 0.217 93 A C 2.334 179.981 177.584 0.106 0.000 1.181 93 A CA 0.876 52.991 52.037 0.131 0.000 0.623 93 A CB -0.710 18.325 19.000 0.057 0.000 0.818 93 A HN 0.215 nan 8.150 nan 0.000 0.443 94 L N -0.417 120.841 121.223 0.058 0.000 2.156 94 L HA -0.120 4.220 4.340 -0.000 0.000 0.208 94 L C 1.846 178.742 176.870 0.044 0.000 1.095 94 L CA 0.817 55.686 54.840 0.049 0.000 0.770 94 L CB -0.523 41.557 42.059 0.034 0.000 0.914 94 L HN 0.294 nan 8.230 nan 0.000 0.439 95 N N -0.443 118.281 118.700 0.040 0.000 2.512 95 N HA -0.108 4.632 4.740 -0.000 0.000 0.183 95 N C 1.829 177.354 175.510 0.026 0.000 1.073 95 N CA 1.467 54.536 53.050 0.032 0.000 0.911 95 N CB -0.195 38.310 38.487 0.030 0.000 0.964 95 N HN 0.412 nan 8.380 nan 0.000 0.447 96 T N -3.881 110.690 114.554 0.029 0.000 3.118 96 T HA 0.050 4.400 4.350 -0.000 0.000 0.260 96 T C 0.957 175.660 174.700 0.006 0.000 1.139 96 T CA -0.076 62.028 62.100 0.007 0.000 1.085 96 T CB -0.414 68.442 68.868 -0.020 0.000 0.934 96 T HN 0.106 nan 8.240 nan 0.000 0.518 97 C N 2.035 121.348 119.300 0.022 0.000 2.801 97 C HA 0.397 4.857 4.460 -0.000 0.000 0.296 97 C C 1.157 176.161 174.990 0.023 0.000 1.054 97 C CA -0.983 58.048 59.018 0.021 0.000 1.442 97 C CB -0.146 27.612 27.740 0.031 0.000 1.860 97 C HN 0.380 nan 8.230 nan 0.000 0.459 98 D N 2.143 122.554 120.400 0.018 0.000 2.178 98 D HA -0.072 4.568 4.640 -0.000 0.000 0.201 98 D C 1.966 178.277 176.300 0.018 0.000 0.980 98 D CA 1.793 55.804 54.000 0.018 0.000 0.842 98 D CB 0.262 41.071 40.800 0.014 0.000 0.948 98 D HN 0.859 nan 8.370 nan 0.000 0.472 99 G N 0.306 109.117 108.800 0.018 0.000 2.494 99 G HA2 -0.074 3.886 3.960 -0.000 0.000 0.216 99 G HA3 -0.074 3.886 3.960 -0.000 0.000 0.216 99 G C 0.752 175.664 174.900 0.021 0.000 1.140 99 G CA -0.283 44.828 45.100 0.018 0.000 0.801 99 G HN 0.145 nan 8.290 nan 0.000 0.536 100 L N 2.373 123.611 121.223 0.026 0.000 2.584 100 L HA 0.271 4.611 4.340 -0.000 0.000 0.272 100 L C -2.018 174.867 176.870 0.024 0.000 1.195 100 L CA -1.621 53.236 54.840 0.030 0.000 0.920 100 L CB 0.628 42.709 42.059 0.037 0.000 1.173 100 L HN -0.082 nan 8.230 nan 0.000 0.489 101 P HA 0.129 nan 4.420 nan 0.000 0.271 101 P C -1.194 176.116 177.300 0.016 0.000 1.226 101 P CA -0.027 63.083 63.100 0.017 0.000 0.765 101 P CB 0.801 32.509 31.700 0.014 0.000 0.835 102 V N 5.234 125.156 119.914 0.012 0.000 2.487 102 V HA 0.362 4.482 4.120 -0.000 0.000 0.298 102 V C -0.160 175.935 176.094 0.001 0.000 1.028 102 V CA -0.593 61.711 62.300 0.007 0.000 0.860 102 V CB 2.359 34.188 31.823 0.010 0.000 0.991 102 V HN 0.192 nan 8.190 nan 0.000 0.427 103 V N 4.160 124.069 119.914 -0.010 0.000 2.483 103 V HA 0.424 4.544 4.120 -0.000 0.000 0.297 103 V C -0.118 175.945 176.094 -0.052 0.000 1.027 103 V CA -0.690 61.600 62.300 -0.016 0.000 0.855 103 V CB 1.800 33.620 31.823 -0.005 0.000 0.995 103 V HN 0.946 nan 8.190 nan 0.000 0.424 104 E N 3.679 123.848 120.200 -0.052 0.000 2.259 104 E HA 0.586 4.935 4.350 -0.000 0.000 0.281 104 E C -1.450 175.053 176.600 -0.162 0.000 1.027 104 E CA -0.342 55.992 56.400 -0.109 0.000 0.838 104 E CB 1.668 31.342 29.700 -0.043 0.000 1.066 104 E HN 0.491 nan 8.360 nan 0.000 0.401 105 V N 5.554 125.268 119.914 -0.333 0.000 2.531 105 V HA 0.273 4.393 4.120 -0.000 0.000 0.301 105 V C -0.769 174.951 176.094 -0.623 0.000 1.034 105 V CA -0.793 61.266 62.300 -0.403 0.000 0.865 105 V CB 1.716 33.183 31.823 -0.593 0.000 0.995 105 V HN 0.708 nan 8.190 nan 0.000 0.424 106 H N 4.991 123.992 119.070 -0.115 0.000 2.589 106 H HA 0.467 5.023 4.556 -0.000 0.000 0.335 106 H C 0.725 176.036 175.328 -0.029 0.000 1.019 106 H CA -0.430 55.587 56.048 -0.052 0.000 1.213 106 H CB 2.455 32.199 29.762 -0.030 0.000 1.472 106 H HN 0.518 nan 8.280 nan 0.000 0.508 107 I N 1.515 122.159 120.570 0.124 0.000 2.202 107 I HA -0.204 3.966 4.170 -0.000 0.000 0.242 107 I C 1.402 177.521 176.117 0.004 0.000 1.091 107 I CA 1.008 62.376 61.300 0.115 0.000 1.368 107 I CB 0.065 38.224 38.000 0.264 0.000 1.058 107 I HN 0.422 nan 8.210 nan 0.000 0.410 108 S N 0.841 116.492 115.700 -0.081 0.000 2.652 108 S HA 0.138 4.608 4.470 -0.000 0.000 0.270 108 S C 0.154 174.706 174.600 -0.079 0.000 1.243 108 S CA -0.734 57.348 58.200 -0.197 0.000 0.999 108 S CB 1.060 64.031 63.200 -0.382 0.000 0.973 108 S HN 0.226 nan 8.310 nan 0.000 0.544 109 N N 1.294 119.939 118.700 -0.092 0.000 2.555 109 N HA 0.125 4.865 4.740 -0.000 0.000 0.244 109 N C 1.069 176.490 175.510 -0.149 0.000 1.114 109 N CA -0.836 52.177 53.050 -0.061 0.000 0.963 109 N CB -0.493 37.985 38.487 -0.015 0.000 1.276 109 N HN 0.761 nan 8.380 nan 0.000 0.510 110 I N -0.011 120.395 120.570 -0.274 0.000 2.657 110 I HA -0.173 3.997 4.170 -0.000 0.000 0.261 110 I C 0.784 176.627 176.117 -0.457 0.000 1.212 110 I CA 1.147 62.216 61.300 -0.384 0.000 1.453 110 I CB -0.276 37.422 38.000 -0.503 0.000 1.092 110 I HN 0.354 nan 8.210 nan 0.000 0.452 111 H N 1.341 120.280 119.070 -0.219 0.000 2.551 111 H HA 0.116 4.671 4.556 -0.000 0.000 0.266 111 H C 1.161 176.267 175.328 -0.369 0.000 0.977 111 H CA 0.646 56.419 56.048 -0.459 0.000 1.163 111 H CB 0.074 29.632 29.762 -0.339 0.000 1.381 111 H HN 0.655 nan 8.280 nan 0.000 0.581 112 Q N 0.310 120.053 119.800 -0.094 0.000 2.282 112 Q HA 0.165 4.505 4.340 -0.000 0.000 0.206 112 Q C 0.687 176.681 176.000 -0.010 0.000 0.878 112 Q CA -0.079 55.699 55.803 -0.042 0.000 0.944 112 Q CB 1.117 29.830 28.738 -0.041 0.000 1.100 112 Q HN 0.314 nan 8.270 nan 0.000 0.509 113 R N 0.491 120.992 120.500 0.001 0.000 2.751 113 R HA 0.260 4.600 4.340 -0.000 0.000 0.217 113 R C -0.274 175.970 176.300 -0.095 0.000 1.436 113 R CA -0.826 55.233 56.100 -0.068 0.000 1.006 113 R CB 0.444 30.653 30.300 -0.152 0.000 2.065 113 R HN -0.005 nan 8.270 nan 0.000 0.525 114 E N 1.387 121.388 120.200 -0.331 0.000 2.418 114 E HA -0.012 4.338 4.350 -0.000 0.000 0.261 114 E C -1.951 174.190 176.600 -0.765 0.000 1.070 114 E CA -0.904 55.209 56.400 -0.479 0.000 0.931 114 E CB 0.038 29.374 29.700 -0.607 0.000 0.954 114 E HN 0.249 nan 8.360 nan 0.000 0.439 115 P HA -0.152 nan 4.420 nan 0.000 0.219 115 P C 0.689 177.604 177.300 -0.641 0.000 1.146 115 P CA 0.972 63.510 63.100 -0.937 0.000 0.808 115 P CB -0.024 31.451 31.700 -0.376 0.000 0.779 116 F N -0.932 118.801 119.950 -0.361 0.000 2.407 116 F HA 0.072 4.598 4.527 -0.000 0.000 0.299 116 F C 1.665 177.234 175.800 -0.386 0.000 1.097 116 F CA 0.579 58.421 58.000 -0.263 0.000 1.422 116 F CB -1.165 37.734 39.000 -0.169 0.000 1.067 116 F HN -0.256 nan 8.300 nan 0.000 0.539 117 R N -0.042 119.895 120.500 -0.937 0.000 2.299 117 R HA 0.028 4.368 4.340 -0.000 0.000 0.197 117 R C 1.502 177.605 176.300 -0.329 0.000 0.971 117 R CA 0.751 56.285 56.100 -0.944 0.000 1.030 117 R CB -0.768 29.088 30.300 -0.740 0.000 0.932 117 R HN 0.569 nan 8.270 nan 0.000 0.477 118 H N -1.122 117.787 119.070 -0.269 0.000 2.457 118 H HA -0.040 4.516 4.556 -0.000 0.000 0.294 118 H C 0.767 176.101 175.328 0.010 0.000 1.064 118 H CA 0.302 56.276 56.048 -0.123 0.000 1.330 118 H CB 0.156 29.909 29.762 -0.015 0.000 1.395 118 H HN 0.155 nan 8.280 nan 0.000 0.541 119 H N 0.748 119.871 119.070 0.089 0.000 2.473 119 H HA 0.266 4.822 4.556 0.000 0.000 0.327 119 H C -0.838 174.564 175.328 0.124 0.000 1.105 119 H CA -0.261 55.821 56.048 0.057 0.000 1.280 119 H CB 1.640 31.380 29.762 -0.037 0.000 1.450 119 H HN 0.053 nan 8.280 nan 0.000 0.492 120 S N 4.286 119.617 115.700 -0.614 0.000 2.605 120 S HA 0.176 4.646 4.470 -0.000 0.000 0.308 120 S C 0.060 174.242 174.600 -0.698 0.000 1.113 120 S CA -0.657 57.255 58.200 -0.480 0.000 1.049 120 S CB 0.510 63.615 63.200 -0.159 0.000 1.001 120 S HN 0.597 nan 8.310 nan 0.000 0.480 121 Y N 3.325 123.413 120.300 -0.353 0.000 2.293 121 Y HA -0.064 4.486 4.550 -0.000 0.000 0.291 121 Y C 2.306 178.173 175.900 -0.055 0.000 1.137 121 Y CA 1.139 59.176 58.100 -0.105 0.000 1.202 121 Y CB -0.254 38.228 38.460 0.036 0.000 0.990 121 Y HN 0.591 nan 8.280 nan 0.000 0.537 122 V N -1.351 118.616 119.914 0.089 0.000 2.515 122 V HA -0.239 3.881 4.120 -0.000 0.000 0.250 122 V C 2.065 178.183 176.094 0.040 0.000 1.058 122 V CA 1.952 64.290 62.300 0.062 0.000 1.064 122 V CB -0.720 31.129 31.823 0.043 0.000 0.675 122 V HN 0.318 nan 8.190 nan 0.000 0.461 123 S N 0.500 116.208 115.700 0.014 0.000 2.469 123 S HA -0.223 4.247 4.470 -0.000 0.000 0.238 123 S C 1.825 176.445 174.600 0.032 0.000 0.998 123 S CA 1.280 59.494 58.200 0.023 0.000 0.957 123 S CB -0.303 62.904 63.200 0.012 0.000 0.764 123 S HN 0.842 nan 8.310 nan 0.000 0.514 124 Q N 0.476 120.303 119.800 0.045 0.000 2.432 124 Q HA 0.134 4.474 4.340 -0.000 0.000 0.205 124 Q C 1.913 177.947 176.000 0.056 0.000 0.945 124 Q CA 0.641 56.481 55.803 0.062 0.000 0.924 124 Q CB -0.096 28.698 28.738 0.095 0.000 1.016 124 Q HN 0.271 nan 8.270 nan 0.000 0.503 125 R N 1.342 121.873 120.500 0.052 0.000 2.287 125 R HA 0.282 4.622 4.340 -0.000 0.000 0.197 125 R C 0.119 176.439 176.300 0.032 0.000 0.900 125 R CA 0.664 56.790 56.100 0.043 0.000 1.052 125 R CB -0.077 30.250 30.300 0.045 0.000 1.117 125 R HN 0.140 nan 8.270 nan 0.000 0.568 126 A N 1.378 124.215 122.820 0.030 0.000 2.498 126 A HA 0.083 4.403 4.320 -0.000 0.000 0.239 126 A C 0.224 177.820 177.584 0.020 0.000 1.068 126 A CA 0.213 52.263 52.037 0.021 0.000 0.766 126 A CB 0.145 19.155 19.000 0.017 0.000 1.003 126 A HN 0.461 nan 8.150 nan 0.000 0.497 127 D N 1.705 122.114 120.400 0.015 0.000 2.084 127 D HA -0.013 4.627 4.640 -0.000 0.000 0.194 127 D C 1.052 177.360 176.300 0.014 0.000 0.990 127 D CA 2.057 56.065 54.000 0.013 0.000 0.826 127 D CB 0.014 40.820 40.800 0.010 0.000 0.971 127 D HN 0.680 nan 8.370 nan 0.000 0.453 128 G N -0.653 108.156 108.800 0.014 0.000 2.569 128 G HA2 0.519 4.479 3.960 -0.000 0.000 0.300 128 G HA3 0.519 4.479 3.960 -0.000 0.000 0.300 128 G C -1.358 173.556 174.900 0.024 0.000 1.269 128 G CA -0.394 44.716 45.100 0.018 0.000 0.959 128 G HN -0.024 nan 8.290 nan 0.000 0.478 129 V N 0.567 120.504 119.914 0.038 0.000 2.524 129 V HA 0.465 4.585 4.120 -0.000 0.000 0.297 129 V C -0.570 175.573 176.094 0.083 0.000 1.035 129 V CA -0.681 61.657 62.300 0.063 0.000 0.867 129 V CB 1.484 33.361 31.823 0.089 0.000 1.004 129 V HN 0.569 nan 8.190 nan 0.000 0.426 130 V N 3.961 123.926 119.914 0.085 0.000 2.409 130 V HA 0.898 5.018 4.120 -0.000 0.000 0.291 130 V C 0.272 176.441 176.094 0.125 0.000 1.020 130 V CA -0.263 62.105 62.300 0.114 0.000 0.848 130 V CB 1.654 33.555 31.823 0.130 0.000 0.990 130 V HN 1.021 nan 8.190 nan 0.000 0.430 131 A N 3.198 126.106 122.820 0.147 0.000 2.435 131 A HA 0.802 5.122 4.320 -0.000 0.000 0.304 131 A C 0.815 178.464 177.584 0.108 0.000 1.064 131 A CA -0.059 52.069 52.037 0.152 0.000 0.727 131 A CB 1.571 20.668 19.000 0.162 0.000 1.284 131 A HN 2.012 nan 8.150 nan 0.000 0.415 132 G N -0.346 108.497 108.800 0.072 0.000 2.179 132 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.257 132 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.257 132 G C 0.571 175.500 174.900 0.048 0.000 1.010 132 G CA 0.517 45.639 45.100 0.037 0.000 0.736 132 G HN 1.227 nan 8.290 nan 0.000 0.513 133 C N 0.815 120.150 119.300 0.059 0.000 2.668 133 C HA 0.632 5.092 4.460 -0.000 0.000 0.301 133 C C 1.952 176.939 174.990 -0.005 0.000 1.351 133 C CA 0.297 59.349 59.018 0.056 0.000 1.757 133 C CB -1.290 26.521 27.740 0.119 0.000 2.179 133 C HN 1.914 nan 8.230 nan 0.000 0.586 134 G N 1.377 110.186 108.800 0.015 0.000 2.641 134 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.254 134 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.254 134 G C 0.827 175.768 174.900 0.070 0.000 1.315 134 G CA 0.469 45.589 45.100 0.034 0.000 0.907 134 G HN 0.997 nan 8.290 nan 0.000 0.572 135 V N -2.097 117.875 119.914 0.097 0.000 2.720 135 V HA -0.106 4.014 4.120 -0.000 0.000 0.256 135 V C 2.528 178.682 176.094 0.101 0.000 1.082 135 V CA 2.958 65.360 62.300 0.169 0.000 1.101 135 V CB -0.749 31.115 31.823 0.068 0.000 0.693 135 V HN 0.876 nan 8.190 nan 0.000 0.479 136 Q N 1.390 121.150 119.800 -0.066 0.000 2.234 136 Q HA -0.111 4.229 4.340 -0.000 0.000 0.206 136 Q C 2.181 177.855 176.000 -0.543 0.000 0.980 136 Q CA 1.830 57.465 55.803 -0.280 0.000 0.869 136 Q CB -0.641 27.899 28.738 -0.330 0.000 0.912 136 Q HN 0.732 nan 8.270 nan 0.000 0.436 137 G N -0.479 108.119 108.800 -0.337 0.000 2.462 137 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.220 137 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.220 137 G C 0.743 175.553 174.900 -0.150 0.000 1.121 137 G CA 0.821 45.749 45.100 -0.288 0.000 0.758 137 G HN 0.426 nan 8.290 nan 0.000 0.559 138 Y N 0.122 120.349 120.300 -0.121 0.000 2.293 138 Y HA -0.020 4.530 4.550 0.000 0.000 0.291 138 Y C 2.915 178.805 175.900 -0.017 0.000 1.137 138 Y CA 0.673 58.757 58.100 -0.028 0.000 1.202 138 Y CB -0.116 38.360 38.460 0.027 0.000 0.990 138 Y HN 0.072 nan 8.280 nan 0.000 0.537 139 V N -0.944 119.002 119.914 0.054 0.000 2.379 139 V HA -0.249 3.870 4.120 -0.000 0.000 0.245 139 V C 1.922 178.122 176.094 0.178 0.000 1.044 139 V CA 1.384 63.727 62.300 0.071 0.000 1.036 139 V CB -0.717 31.113 31.823 0.011 0.000 0.664 139 V HN 0.238 nan 8.190 nan 0.000 0.453 140 F N 1.709 121.704 119.950 0.074 0.000 2.171 140 F HA -0.023 4.504 4.527 -0.000 0.000 0.300 140 F C 2.445 178.257 175.800 0.021 0.000 1.090 140 F CA 0.931 58.955 58.000 0.041 0.000 1.293 140 F CB -1.837 37.180 39.000 0.029 0.000 1.013 140 F HN 0.200 nan 8.300 nan 0.000 0.486 141 G N 0.356 109.264 108.800 0.179 0.000 2.459 141 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.217 141 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.217 141 G C 1.910 176.858 174.900 0.079 0.000 1.183 141 G CA 1.402 46.554 45.100 0.086 0.000 0.776 141 G HN 0.272 nan 8.290 nan 0.000 0.552 142 V N 0.682 120.659 119.914 0.104 0.000 2.343 142 V HA -0.180 3.940 4.120 -0.000 0.000 0.247 142 V C 2.666 178.769 176.094 0.015 0.000 1.051 142 V CA 2.286 64.633 62.300 0.078 0.000 1.036 142 V CB -0.566 31.326 31.823 0.116 0.000 0.654 142 V HN 0.465 nan 8.190 nan 0.000 0.451 143 E N -0.159 120.071 120.200 0.051 0.000 2.110 143 E HA -0.271 4.079 4.350 -0.000 0.000 0.193 143 E C 2.388 178.943 176.600 -0.074 0.000 0.988 143 E CA 1.489 57.867 56.400 -0.037 0.000 0.804 143 E CB -0.169 29.595 29.700 0.107 0.000 0.745 143 E HN 0.534 nan 8.360 nan 0.000 0.458 144 R N 0.735 121.235 120.500 0.001 0.000 2.090 144 R HA -0.100 4.240 4.340 -0.000 0.000 0.228 144 R C 2.101 178.384 176.300 -0.028 0.000 1.110 144 R CA 1.010 57.102 56.100 -0.012 0.000 0.973 144 R CB -0.086 30.223 30.300 0.015 0.000 0.869 144 R HN 0.066 nan 8.270 nan 0.000 0.440 145 I N 1.520 122.077 120.570 -0.021 0.000 2.286 145 I HA -0.185 3.985 4.170 -0.000 0.000 0.248 145 I C 2.454 178.540 176.117 -0.051 0.000 1.115 145 I CA 1.516 62.805 61.300 -0.019 0.000 1.392 145 I CB -1.492 36.510 38.000 0.003 0.000 1.065 145 I HN 0.374 nan 8.210 nan 0.000 0.418 146 A N 1.022 123.768 122.820 -0.123 0.000 1.877 146 A HA -0.143 4.177 4.320 -0.000 0.000 0.216 146 A C 2.611 180.122 177.584 -0.121 0.000 1.186 146 A CA 2.114 54.036 52.037 -0.192 0.000 0.620 146 A CB -0.808 17.851 19.000 -0.568 0.000 0.822 146 A HN 0.412 nan 8.150 nan 0.000 0.443 147 A N -0.348 122.405 122.820 -0.111 0.000 1.877 147 A HA -0.060 4.260 4.320 -0.000 0.000 0.216 147 A C 2.178 179.746 177.584 -0.026 0.000 1.186 147 A CA 1.590 53.596 52.037 -0.052 0.000 0.620 147 A CB -0.608 18.367 19.000 -0.042 0.000 0.822 147 A HN 0.476 nan 8.150 nan 0.000 0.443 148 L N -1.124 120.085 121.223 -0.023 0.000 2.156 148 L HA -0.102 4.238 4.340 -0.000 0.000 0.208 148 L C 3.007 179.876 176.870 -0.003 0.000 1.095 148 L CA 0.835 55.670 54.840 -0.009 0.000 0.770 148 L CB -0.447 41.610 42.059 -0.005 0.000 0.914 148 L HN 0.446 nan 8.230 nan 0.000 0.439 149 A N 0.268 123.085 122.820 -0.005 0.000 1.929 149 A HA 0.090 4.410 4.320 -0.000 0.000 0.216 149 A C 1.645 179.233 177.584 0.007 0.000 1.176 149 A CA 0.898 52.938 52.037 0.005 0.000 0.628 149 A CB -1.008 17.997 19.000 0.008 0.000 0.816 149 A HN 0.357 nan 8.150 nan 0.000 0.444 150 G N 0.000 108.802 108.800 0.004 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 45.107 45.100 0.011 0.000 0.502 150 G HN 0.000 nan 8.290 nan 0.000 0.925