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_E 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 DATA SEQUENCE AG 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 0.000 177.309 177.300 0.014 0.000 1.155 1 P CA 0.000 63.109 63.100 0.016 0.000 0.800 1 P CB 0.000 31.707 31.700 0.012 0.000 0.726 2 R N 0.940 121.451 120.500 0.018 0.000 2.441 2 R HA 0.581 4.921 4.340 -0.000 0.000 0.284 2 R C 0.796 177.106 176.300 0.017 0.000 1.070 2 R CA -0.332 55.777 56.100 0.014 0.000 1.047 2 R CB 1.014 31.322 30.300 0.013 0.000 1.016 2 R HN 0.439 nan 8.270 nan 0.000 0.477 3 S N 1.761 117.469 115.700 0.014 0.000 2.645 3 S HA 0.121 4.591 4.470 -0.000 0.000 0.266 3 S C 1.165 175.777 174.600 0.021 0.000 1.258 3 S CA -0.792 57.418 58.200 0.018 0.000 0.990 3 S CB 0.786 63.996 63.200 0.017 0.000 0.967 3 S HN 0.478 nan 8.310 nan 0.000 0.556 4 L N 1.202 122.442 121.223 0.029 0.000 2.127 4 L HA -0.002 4.338 4.340 -0.000 0.000 0.211 4 L C 2.813 179.700 176.870 0.029 0.000 1.089 4 L CA 2.124 56.986 54.840 0.037 0.000 0.757 4 L CB -1.402 40.691 42.059 0.056 0.000 0.899 4 L HN 0.972 nan 8.230 nan 0.000 0.434 5 A N -0.774 122.061 122.820 0.024 0.000 1.969 5 A HA -0.187 4.133 4.320 -0.000 0.000 0.218 5 A C 2.102 179.689 177.584 0.004 0.000 1.169 5 A CA 1.934 53.980 52.037 0.016 0.000 0.635 5 A CB -0.662 18.347 19.000 0.015 0.000 0.810 5 A HN 0.574 nan 8.150 nan 0.000 0.445 6 N N -1.098 117.603 118.700 0.001 0.000 2.415 6 N HA 0.357 5.097 4.740 -0.000 0.000 0.176 6 N C 0.178 175.672 175.510 -0.028 0.000 1.042 6 N CA 0.484 53.528 53.050 -0.011 0.000 0.902 6 N CB 0.196 38.680 38.487 -0.006 0.000 0.986 6 N HN 0.500 nan 8.380 nan 0.000 0.447 7 A N 0.401 123.204 122.820 -0.028 0.000 2.606 7 A HA 0.499 4.819 4.320 -0.000 0.000 0.293 7 A C -2.765 174.792 177.584 -0.045 0.000 1.082 7 A CA -1.284 50.710 52.037 -0.072 0.000 0.685 7 A CB 1.139 20.088 19.000 -0.085 0.000 1.284 7 A HN -0.183 nan 8.150 nan 0.000 0.408 8 P HA 0.398 nan 4.420 nan 0.000 0.274 8 P C -0.607 176.771 177.300 0.130 0.000 1.237 8 P CA -0.027 63.089 63.100 0.026 0.000 0.793 8 P CB 0.528 32.248 31.700 0.034 0.000 0.977 9 I N 1.744 122.394 120.570 0.133 0.000 2.416 9 I HA 0.149 4.319 4.170 -0.000 0.000 0.288 9 I C 1.107 177.322 176.117 0.164 0.000 1.051 9 I CA -0.456 60.929 61.300 0.141 0.000 1.375 9 I CB 0.474 38.535 38.000 0.102 0.000 1.407 9 I HN 0.284 nan 8.210 nan 0.000 0.516 10 M N 8.248 127.908 119.600 0.100 0.000 2.185 10 M HA 0.372 4.852 4.480 -0.000 0.000 0.357 10 M C -0.872 175.400 176.300 -0.047 0.000 1.260 10 M CA 0.321 55.579 55.300 -0.070 0.000 1.124 10 M CB 0.353 32.730 32.600 -0.371 0.000 1.600 10 M HN 0.299 nan 8.290 nan 0.000 0.467 11 I N 7.654 128.185 120.570 -0.066 0.000 2.390 11 I HA 0.294 4.464 4.170 -0.000 0.000 0.283 11 I C -1.063 174.897 176.117 -0.260 0.000 1.016 11 I CA -0.338 60.908 61.300 -0.091 0.000 1.151 11 I CB 0.445 38.432 38.000 -0.022 0.000 1.293 11 I HN 0.692 nan 8.210 nan 0.000 0.458 12 L N 6.639 127.772 121.223 -0.150 0.000 2.282 12 L HA 0.466 4.806 4.340 -0.000 0.000 0.288 12 L C -0.005 176.815 176.870 -0.083 0.000 1.033 12 L CA -0.404 54.377 54.840 -0.098 0.000 0.807 12 L CB 1.283 43.352 42.059 0.015 0.000 1.209 12 L HN 0.524 nan 8.230 nan 0.000 0.423 13 N N 2.402 121.056 118.700 -0.078 0.000 2.372 13 N HA 0.344 5.084 4.740 -0.000 0.000 0.285 13 N C 0.020 175.567 175.510 0.062 0.000 1.008 13 N CA -0.292 52.747 53.050 -0.019 0.000 0.880 13 N CB 2.629 41.079 38.487 -0.062 0.000 1.239 13 N HN 0.721 nan 8.380 nan 0.000 0.484 14 G N 1.745 110.578 108.800 0.054 0.000 2.553 14 G HA2 0.254 4.214 3.960 -0.000 0.000 0.278 14 G HA3 0.254 4.214 3.960 -0.000 0.000 0.278 14 G C -2.405 172.486 174.900 -0.014 0.000 1.349 14 G CA -0.770 44.360 45.100 0.051 0.000 1.037 14 G HN 0.280 nan 8.290 nan 0.000 0.508 15 P HA 0.005 nan 4.420 nan 0.000 0.267 15 P C -0.066 177.158 177.300 -0.127 0.000 1.200 15 P CA 0.167 63.166 63.100 -0.169 0.000 0.772 15 P CB 0.569 32.021 31.700 -0.413 0.000 0.855 16 N N -0.247 118.397 118.700 -0.094 0.000 2.929 16 N HA -0.189 4.550 4.740 -0.000 0.000 0.234 16 N C 1.109 176.561 175.510 -0.096 0.000 0.908 16 N CA 1.056 54.049 53.050 -0.094 0.000 0.993 16 N CB -1.763 36.651 38.487 -0.122 0.000 1.075 16 N HN 0.420 nan 8.380 nan 0.000 0.603 17 L N 1.829 123.016 121.223 -0.060 0.000 2.275 17 L HA -0.088 4.252 4.340 -0.000 0.000 0.215 17 L C 2.252 179.125 176.870 0.005 0.000 1.119 17 L CA 1.344 56.167 54.840 -0.029 0.000 0.790 17 L CB -0.444 41.636 42.059 0.035 0.000 0.919 17 L HN 0.370 nan 8.230 nan 0.000 0.443 18 N N 1.210 119.921 118.700 0.018 0.000 2.272 18 N HA -0.223 4.517 4.740 -0.000 0.000 0.185 18 N C 1.458 176.971 175.510 0.006 0.000 1.014 18 N CA 1.405 54.475 53.050 0.034 0.000 0.870 18 N CB -0.440 38.073 38.487 0.043 0.000 0.975 18 N HN 0.419 nan 8.380 nan 0.000 0.433 19 L N 0.312 121.519 121.223 -0.026 0.000 2.612 19 L HA 0.234 4.574 4.340 -0.000 0.000 0.230 19 L C 0.529 177.369 176.870 -0.050 0.000 1.140 19 L CA -0.602 54.215 54.840 -0.038 0.000 0.896 19 L CB -0.311 41.716 42.059 -0.053 0.000 1.065 19 L HN 0.061 nan 8.230 nan 0.000 0.447 20 L N 1.082 122.277 121.223 -0.047 0.000 2.540 20 L HA 0.181 4.521 4.340 -0.000 0.000 0.276 20 L C 1.200 178.069 176.870 -0.001 0.000 1.212 20 L CA 1.636 56.456 54.840 -0.034 0.000 0.893 20 L CB 0.502 42.567 42.059 0.010 0.000 1.138 20 L HN 0.330 nan 8.230 nan 0.000 0.491 21 G N 2.305 111.117 108.800 0.020 0.000 2.345 21 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.218 21 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.218 21 G C 0.881 175.792 174.900 0.019 0.000 1.058 21 G CA 0.414 45.529 45.100 0.025 0.000 0.632 21 G HN 0.606 nan 8.290 nan 0.000 0.508 22 Q N 0.207 120.009 119.800 0.004 0.000 2.245 22 Q HA 0.114 4.454 4.340 -0.000 0.000 0.201 22 Q C 1.519 177.525 176.000 0.011 0.000 0.955 22 Q CA 1.190 56.995 55.803 0.004 0.000 0.870 22 Q CB 0.106 28.840 28.738 -0.005 0.000 0.945 22 Q HN 0.674 nan 8.270 nan 0.000 0.461 23 R N -1.004 119.503 120.500 0.011 0.000 2.888 23 R HA 0.370 4.710 4.340 -0.000 0.000 0.266 23 R C -0.697 175.656 176.300 0.087 0.000 1.020 23 R CA -0.025 56.093 56.100 0.030 0.000 0.963 23 R CB -0.488 29.813 30.300 0.002 0.000 1.197 23 R HN -0.043 nan 8.270 nan 0.000 0.481 24 Q N 0.513 120.375 119.800 0.103 0.000 2.377 24 Q HA -0.105 4.235 4.340 -0.000 0.000 0.368 24 Q C -1.708 174.390 176.000 0.163 0.000 1.284 24 Q CA 1.408 57.296 55.803 0.142 0.000 1.172 24 Q CB -1.998 26.863 28.738 0.206 0.000 1.331 24 Q HN 0.673 nan 8.270 nan 0.000 0.311 25 P HA -0.165 nan 4.420 nan 0.000 0.223 25 P C 0.683 178.019 177.300 0.060 0.000 1.151 25 P CA 1.304 64.457 63.100 0.089 0.000 0.787 25 P CB 0.262 31.996 31.700 0.057 0.000 0.788 26 E N 0.521 120.747 120.200 0.043 0.000 2.051 26 E HA -0.148 4.202 4.350 -0.000 0.000 0.192 26 E C 2.094 178.684 176.600 -0.017 0.000 0.991 26 E CA 1.273 57.682 56.400 0.014 0.000 0.799 26 E CB -1.211 28.495 29.700 0.011 0.000 0.748 26 E HN 0.328 nan 8.360 nan 0.000 0.449 27 I N -1.266 119.283 120.570 -0.035 0.000 2.385 27 I HA -0.092 4.078 4.170 -0.000 0.000 0.244 27 I C 1.544 177.486 176.117 -0.290 0.000 1.089 27 I CA 0.800 61.992 61.300 -0.180 0.000 1.410 27 I CB -0.108 37.741 38.000 -0.251 0.000 1.117 27 I HN -0.009 nan 8.210 nan 0.000 0.429 28 Y N 1.387 121.708 120.300 0.034 0.000 2.482 28 Y HA 0.390 4.940 4.550 -0.000 0.000 0.270 28 Y C 1.416 177.339 175.900 0.037 0.000 1.152 28 Y CA 0.311 58.437 58.100 0.044 0.000 1.292 28 Y CB -0.128 38.359 38.460 0.046 0.000 1.070 28 Y HN 0.254 nan 8.280 nan 0.000 0.528 29 G N 0.193 109.069 108.800 0.128 0.000 2.760 29 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.246 29 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.246 29 G C 0.509 175.458 174.900 0.082 0.000 1.359 29 G CA -0.076 45.074 45.100 0.084 0.000 0.861 29 G HN 0.511 nan 8.290 nan 0.000 0.541 30 S N -0.850 114.880 115.700 0.051 0.000 2.629 30 S HA 0.334 4.804 4.470 -0.000 0.000 0.236 30 S C 0.079 174.693 174.600 0.023 0.000 1.010 30 S CA 0.633 58.855 58.200 0.037 0.000 0.981 30 S CB 0.408 63.623 63.200 0.025 0.000 0.919 30 S HN 0.646 nan 8.310 nan 0.000 0.514 31 D N 3.748 124.163 120.400 0.024 0.000 2.345 31 D HA 0.252 4.892 4.640 -0.000 0.000 0.247 31 D C 0.724 177.026 176.300 0.003 0.000 1.108 31 D CA 0.422 54.423 54.000 0.002 0.000 0.894 31 D CB 1.615 42.411 40.800 -0.008 0.000 1.203 31 D HN 0.502 nan 8.370 nan 0.000 0.430 32 T N -1.017 113.526 114.554 -0.018 0.000 2.816 32 T HA 0.120 4.470 4.350 -0.000 0.000 0.282 32 T C 1.247 175.924 174.700 -0.038 0.000 0.993 32 T CA -0.771 61.317 62.100 -0.020 0.000 0.994 32 T CB 0.870 69.722 68.868 -0.028 0.000 1.025 32 T HN 0.136 nan 8.240 nan 0.000 0.529 33 L N 1.240 122.453 121.223 -0.016 0.000 2.141 33 L HA 0.168 4.508 4.340 -0.000 0.000 0.209 33 L C 2.725 179.522 176.870 -0.121 0.000 1.094 33 L CA 2.047 56.888 54.840 0.001 0.000 0.763 33 L CB -1.381 40.739 42.059 0.102 0.000 0.908 33 L HN 0.944 nan 8.230 nan 0.000 0.437 34 A N -0.910 121.838 122.820 -0.120 0.000 1.930 34 A HA -0.197 4.123 4.320 -0.000 0.000 0.217 34 A C 1.957 179.404 177.584 -0.229 0.000 1.175 34 A CA 1.737 53.659 52.037 -0.193 0.000 0.627 34 A CB -0.653 18.279 19.000 -0.113 0.000 0.815 34 A HN 0.485 nan 8.150 nan 0.000 0.443 35 D N -0.037 120.264 120.400 -0.164 0.000 2.123 35 D HA -0.122 4.518 4.640 -0.000 0.000 0.196 35 D C 2.078 178.252 176.300 -0.211 0.000 0.992 35 D CA 1.555 55.464 54.000 -0.152 0.000 0.833 35 D CB -0.523 40.220 40.800 -0.095 0.000 0.954 35 D HN 0.240 nan 8.370 nan 0.000 0.455 36 V N 1.098 120.858 119.914 -0.256 0.000 2.343 36 V HA -0.230 3.890 4.120 -0.000 0.000 0.247 36 V C 2.497 178.296 176.094 -0.493 0.000 1.051 36 V CA 1.809 63.903 62.300 -0.344 0.000 1.036 36 V CB -0.502 31.078 31.823 -0.406 0.000 0.654 36 V HN 0.215 nan 8.190 nan 0.000 0.451 37 E N 0.353 120.033 120.200 -0.867 0.000 2.058 37 E HA -0.261 4.089 4.350 -0.000 0.000 0.194 37 E C 2.223 178.527 176.600 -0.494 0.000 0.997 37 E CA 1.556 57.230 56.400 -1.210 0.000 0.801 37 E CB -0.265 28.622 29.700 -1.355 0.000 0.746 37 E HN 0.565 nan 8.360 nan 0.000 0.450 38 A N 1.020 123.632 122.820 -0.348 0.000 1.933 38 A HA -0.144 4.176 4.320 -0.000 0.000 0.218 38 A C 2.227 179.728 177.584 -0.139 0.000 1.175 38 A CA 0.982 52.902 52.037 -0.194 0.000 0.628 38 A CB -0.630 18.279 19.000 -0.152 0.000 0.814 38 A HN 0.361 nan 8.150 nan 0.000 0.444 39 L N -0.797 120.340 121.223 -0.144 0.000 2.083 39 L HA -0.259 4.081 4.340 -0.000 0.000 0.209 39 L C 2.642 179.488 176.870 -0.040 0.000 1.083 39 L CA 1.454 56.244 54.840 -0.083 0.000 0.752 39 L CB -0.458 41.549 42.059 -0.087 0.000 0.899 39 L HN 0.529 nan 8.230 nan 0.000 0.433 40 C N -1.528 117.738 119.300 -0.055 0.000 2.440 40 C HA -0.099 4.361 4.460 -0.000 0.000 0.278 40 C C 2.752 177.763 174.990 0.035 0.000 1.295 40 C CA 0.175 59.218 59.018 0.042 0.000 1.738 40 C CB -0.386 27.430 27.740 0.125 0.000 1.987 40 C HN 0.338 nan 8.230 nan 0.000 0.492 41 V N 1.294 121.194 119.914 -0.022 0.000 2.255 41 V HA -0.265 3.855 4.120 -0.000 0.000 0.247 41 V C 2.509 178.609 176.094 0.010 0.000 1.051 41 V CA 1.921 64.216 62.300 -0.008 0.000 1.018 41 V CB -0.602 31.194 31.823 -0.044 0.000 0.641 41 V HN 0.558 nan 8.190 nan 0.000 0.445 42 K N -0.037 120.361 120.400 -0.004 0.000 2.057 42 K HA -0.148 4.172 4.320 -0.000 0.000 0.207 42 K C 2.296 178.915 176.600 0.032 0.000 1.049 42 K CA 1.482 57.772 56.287 0.004 0.000 0.931 42 K CB -0.430 32.065 32.500 -0.009 0.000 0.714 42 K HN 0.487 nan 8.250 nan 0.000 0.440 43 A N 1.615 124.470 122.820 0.058 0.000 1.877 43 A HA -0.119 4.201 4.320 -0.000 0.000 0.216 43 A C 2.397 180.085 177.584 0.175 0.000 1.186 43 A CA 1.880 53.985 52.037 0.113 0.000 0.620 43 A CB -0.646 18.428 19.000 0.124 0.000 0.822 43 A HN 0.336 nan 8.150 nan 0.000 0.443 44 A N -0.177 122.728 122.820 0.141 0.000 1.902 44 A HA 0.182 4.502 4.320 -0.000 0.000 0.217 44 A C 2.479 180.142 177.584 0.130 0.000 1.181 44 A CA 1.987 54.117 52.037 0.156 0.000 0.623 44 A CB -0.992 18.074 19.000 0.110 0.000 0.818 44 A HN 1.094 nan 8.150 nan 0.000 0.443 45 A N -0.142 122.719 122.820 0.069 0.000 2.019 45 A HA 0.165 4.485 4.320 -0.000 0.000 0.219 45 A C 2.386 179.965 177.584 -0.009 0.000 1.164 45 A CA 1.842 53.897 52.037 0.029 0.000 0.644 45 A CB -0.854 18.153 19.000 0.011 0.000 0.805 45 A HN 1.086 nan 8.150 nan 0.000 0.449 46 A N -1.450 121.344 122.820 -0.043 0.000 2.070 46 A HA -0.155 4.165 4.320 -0.000 0.000 0.220 46 A C 1.713 179.038 177.584 -0.431 0.000 1.159 46 A CA 1.365 53.280 52.037 -0.203 0.000 0.656 46 A CB -0.664 18.202 19.000 -0.224 0.000 0.800 46 A HN 0.688 nan 8.150 nan 0.000 0.453 47 H N -1.814 117.272 119.070 0.027 0.000 2.594 47 H HA 0.283 4.839 4.556 -0.000 0.000 0.279 47 H C 1.551 176.892 175.328 0.021 0.000 1.042 47 H CA 0.520 56.583 56.048 0.026 0.000 1.177 47 H CB 0.269 30.051 29.762 0.032 0.000 1.524 47 H HN 0.608 nan 8.280 nan 0.000 0.537 48 G N 0.840 109.675 108.800 0.058 0.000 2.159 48 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.256 48 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.256 48 G C 0.733 175.666 174.900 0.054 0.000 0.977 48 G CA 0.217 45.343 45.100 0.043 0.000 0.652 48 G HN 0.697 nan 8.290 nan 0.000 0.531 49 G N -1.010 107.839 108.800 0.081 0.000 2.552 49 G HA2 0.884 4.844 3.960 -0.000 0.000 0.318 49 G HA3 0.884 4.844 3.960 -0.000 0.000 0.318 49 G C 0.117 175.052 174.900 0.059 0.000 1.240 49 G CA 0.691 45.834 45.100 0.072 0.000 1.002 49 G HN 1.336 nan 8.290 nan 0.000 0.493 50 T N -3.238 111.348 114.554 0.053 0.000 2.864 50 T HA 0.730 5.080 4.350 -0.000 0.000 0.289 50 T C -0.367 174.375 174.700 0.070 0.000 1.082 50 T CA -0.315 61.814 62.100 0.048 0.000 1.009 50 T CB 1.392 70.276 68.868 0.028 0.000 1.234 50 T HN 1.475 nan 8.240 nan 0.000 0.526 51 V N -1.643 118.316 119.914 0.076 0.000 3.001 51 V HA 0.832 4.952 4.120 -0.000 0.000 0.314 51 V C -1.628 174.533 176.094 0.113 0.000 1.099 51 V CA -0.887 61.481 62.300 0.112 0.000 0.989 51 V CB 1.990 33.901 31.823 0.147 0.000 1.040 51 V HN 1.024 nan 8.190 nan 0.000 0.434 52 D N 2.175 122.658 120.400 0.138 0.000 2.454 52 D HA 0.379 5.019 4.640 -0.000 0.000 0.247 52 D C -1.561 174.782 176.300 0.071 0.000 1.129 52 D CA -0.245 53.819 54.000 0.106 0.000 0.877 52 D CB 1.242 42.147 40.800 0.175 0.000 1.082 52 D HN 0.562 nan 8.370 nan 0.000 0.537 53 F N 4.218 124.126 119.950 -0.071 0.000 2.404 53 F HA 0.515 5.042 4.527 -0.000 0.000 0.354 53 F C -0.198 175.526 175.800 -0.126 0.000 1.122 53 F CA -0.410 57.545 58.000 -0.074 0.000 1.080 53 F CB 0.625 39.594 39.000 -0.052 0.000 1.131 53 F HN 0.181 nan 8.300 nan 0.000 0.471 54 R N 4.103 124.393 120.500 -0.350 0.000 2.808 54 R HA 0.484 4.824 4.340 -0.000 0.000 0.272 54 R C -1.532 174.683 176.300 -0.141 0.000 0.995 54 R CA -1.208 54.714 56.100 -0.298 0.000 0.917 54 R CB 2.438 32.294 30.300 -0.739 0.000 1.217 54 R HN 0.527 nan 8.270 nan 0.000 0.471 55 Q N 1.345 121.228 119.800 0.139 0.000 2.340 55 Q HA 0.444 4.784 4.340 -0.000 0.000 0.276 55 Q C -1.823 174.407 176.000 0.382 0.000 1.048 55 Q CA -0.260 55.673 55.803 0.218 0.000 0.832 55 Q CB 2.773 31.594 28.738 0.138 0.000 1.373 55 Q HN 0.628 nan 8.270 nan 0.000 0.409 56 S N 2.339 118.208 115.700 0.281 0.000 2.556 56 S HA 0.489 4.958 4.470 -0.000 0.000 0.271 56 S C -0.463 174.221 174.600 0.139 0.000 1.135 56 S CA -0.457 57.853 58.200 0.184 0.000 0.858 56 S CB 1.033 64.187 63.200 -0.077 0.000 1.114 56 S HN 0.676 nan 8.310 nan 0.000 0.468 57 N N 1.538 120.319 118.700 0.135 0.000 2.336 57 N HA 0.114 4.854 4.740 -0.000 0.000 0.189 57 N C -0.576 174.960 175.510 0.044 0.000 1.113 57 N CA 0.322 53.389 53.050 0.027 0.000 0.858 57 N CB 0.012 38.447 38.487 -0.086 0.000 0.970 57 N HN 0.590 nan 8.380 nan 0.000 0.471 58 H N 0.532 119.641 119.070 0.064 0.000 2.556 58 H HA 0.081 4.637 4.556 -0.000 0.000 0.310 58 H C 0.894 176.136 175.328 -0.143 0.000 1.057 58 H CA -0.193 55.840 56.048 -0.025 0.000 1.264 58 H CB 2.102 31.782 29.762 -0.135 0.000 1.404 58 H HN 0.232 nan 8.280 nan 0.000 0.462 59 E N 3.400 123.450 120.200 -0.251 0.000 2.058 59 E HA -0.146 4.204 4.350 -0.000 0.000 0.194 59 E C 2.013 178.407 176.600 -0.344 0.000 0.997 59 E CA 1.286 57.330 56.400 -0.593 0.000 0.801 59 E CB -0.153 28.997 29.700 -0.917 0.000 0.746 59 E HN 0.895 nan 8.360 nan 0.000 0.450 60 G N 0.662 109.309 108.800 -0.254 0.000 2.432 60 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.219 60 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.219 60 G C 1.420 176.127 174.900 -0.322 0.000 1.135 60 G CA 0.866 45.820 45.100 -0.244 0.000 0.767 60 G HN 0.427 nan 8.290 nan 0.000 0.550 61 E N -0.080 119.888 120.200 -0.387 0.000 2.107 61 E HA -0.011 4.339 4.350 -0.000 0.000 0.191 61 E C 2.463 178.540 176.600 -0.871 0.000 0.982 61 E CA 0.309 56.286 56.400 -0.705 0.000 0.809 61 E CB -0.165 29.062 29.700 -0.788 0.000 0.756 61 E HN 0.453 nan 8.360 nan 0.000 0.459 62 L N 0.227 121.130 121.223 -0.534 0.000 2.083 62 L HA -0.172 4.167 4.340 -0.000 0.000 0.209 62 L C 2.466 179.214 176.870 -0.205 0.000 1.083 62 L CA 0.641 55.322 54.840 -0.264 0.000 0.752 62 L CB -0.332 41.669 42.059 -0.096 0.000 0.899 62 L HN 0.100 nan 8.230 nan 0.000 0.433 63 V N -0.291 119.449 119.914 -0.289 0.000 2.295 63 V HA -0.282 3.838 4.120 -0.000 0.000 0.246 63 V C 2.148 177.941 176.094 -0.502 0.000 1.049 63 V CA 1.901 63.991 62.300 -0.350 0.000 1.024 63 V CB -0.524 31.089 31.823 -0.350 0.000 0.648 63 V HN 0.412 nan 8.190 nan 0.000 0.447 64 D N -0.770 119.376 120.400 -0.423 0.000 2.116 64 D HA -0.206 4.434 4.640 -0.000 0.000 0.193 64 D C 1.942 178.228 176.300 -0.023 0.000 0.998 64 D CA 1.392 55.223 54.000 -0.283 0.000 0.836 64 D CB -0.281 40.374 40.800 -0.243 0.000 0.951 64 D HN 0.523 nan 8.370 nan 0.000 0.449 65 W N 0.860 122.083 121.300 -0.129 0.000 2.388 65 W HA 0.083 4.743 4.660 0.000 0.000 0.294 65 W C 2.367 178.830 176.519 -0.093 0.000 1.212 65 W CA -0.100 57.189 57.345 -0.093 0.000 1.271 65 W CB -1.068 28.335 29.460 -0.094 0.000 1.126 65 W HN 0.039 nan 8.180 nan 0.000 0.535 66 I N -0.777 119.853 120.570 0.100 0.000 2.286 66 I HA -0.318 3.852 4.170 -0.000 0.000 0.248 66 I C 2.284 178.502 176.117 0.168 0.000 1.115 66 I CA 1.446 62.794 61.300 0.080 0.000 1.392 66 I CB -0.689 37.337 38.000 0.044 0.000 1.065 66 I HN 0.057 nan 8.210 nan 0.000 0.418 67 H N -0.048 119.053 119.070 0.053 0.000 2.353 67 H HA -0.225 4.331 4.556 -0.000 0.000 0.300 67 H C 2.200 177.568 175.328 0.067 0.000 1.090 67 H CA 1.314 57.390 56.048 0.047 0.000 1.327 67 H CB 0.042 29.826 29.762 0.036 0.000 1.383 67 H HN 0.408 nan 8.280 nan 0.000 0.508 68 E N 1.146 121.480 120.200 0.222 0.000 2.153 68 E HA -0.165 4.185 4.350 -0.000 0.000 0.194 68 E C 2.342 179.056 176.600 0.191 0.000 0.988 68 E CA 0.777 57.286 56.400 0.182 0.000 0.811 68 E CB -0.014 29.797 29.700 0.185 0.000 0.746 68 E HN 0.457 nan 8.360 nan 0.000 0.466 69 A N 1.343 124.232 122.820 0.115 0.000 1.930 69 A HA -0.149 4.171 4.320 -0.000 0.000 0.217 69 A C 2.101 179.784 177.584 0.165 0.000 1.175 69 A CA 1.235 53.340 52.037 0.114 0.000 0.627 69 A CB -0.408 18.543 19.000 -0.083 0.000 0.815 69 A HN 0.225 nan 8.150 nan 0.000 0.443 70 R N -0.107 120.465 120.500 0.119 0.000 2.117 70 R HA -0.131 4.209 4.340 -0.000 0.000 0.243 70 R C 1.714 178.064 176.300 0.083 0.000 1.143 70 R CA 1.757 57.909 56.100 0.087 0.000 0.968 70 R CB -0.562 29.775 30.300 0.061 0.000 0.863 70 R HN 0.560 nan 8.270 nan 0.000 0.444 71 L N -0.571 120.710 121.223 0.098 0.000 2.298 71 L HA 0.094 4.434 4.340 -0.000 0.000 0.209 71 L C 1.428 178.338 176.870 0.067 0.000 1.084 71 L CA 0.594 55.478 54.840 0.072 0.000 0.816 71 L CB -0.174 41.926 42.059 0.069 0.000 0.967 71 L HN 0.161 nan 8.230 nan 0.000 0.460 72 N N -1.666 117.106 118.700 0.119 0.000 2.197 72 N HA 0.109 4.849 4.740 -0.000 0.000 0.201 72 N C -0.203 175.190 175.510 -0.195 0.000 1.148 72 N CA 0.136 53.184 53.050 -0.002 0.000 0.883 72 N CB 0.889 39.383 38.487 0.013 0.000 1.012 72 N HN 0.346 nan 8.380 nan 0.000 0.507 73 H N -1.186 117.894 119.070 0.016 0.000 2.855 73 H HA 0.237 4.793 4.556 -0.000 0.000 0.363 73 H C 0.848 176.186 175.328 0.016 0.000 1.185 73 H CA -0.878 55.178 56.048 0.014 0.000 1.174 73 H CB 1.376 31.146 29.762 0.013 0.000 1.857 73 H HN 0.048 nan 8.280 nan 0.000 0.565 74 C N -0.753 118.623 119.300 0.126 0.000 2.799 74 C HA 0.753 5.213 4.460 -0.000 0.000 0.267 74 C C 0.934 175.968 174.990 0.073 0.000 1.257 74 C CA 0.418 59.481 59.018 0.075 0.000 1.702 74 C CB -1.141 26.628 27.740 0.049 0.000 1.934 74 C HN 0.902 nan 8.230 nan 0.000 0.594 75 G N -0.122 108.735 108.800 0.095 0.000 2.356 75 G HA2 0.515 4.475 3.960 -0.000 0.000 0.294 75 G HA3 0.515 4.475 3.960 -0.000 0.000 0.294 75 G C -1.962 172.967 174.900 0.047 0.000 1.423 75 G CA -0.658 44.477 45.100 0.058 0.000 0.806 75 G HN 0.246 nan 8.290 nan 0.000 0.527 76 I N 0.528 121.111 120.570 0.021 0.000 2.478 76 I HA 0.393 4.563 4.170 -0.000 0.000 0.287 76 I C -0.448 175.667 176.117 -0.004 0.000 1.042 76 I CA -1.056 60.243 61.300 -0.003 0.000 1.067 76 I CB 2.266 40.259 38.000 -0.011 0.000 1.233 76 I HN 0.223 nan 8.210 nan 0.000 0.431 77 V N 7.355 127.266 119.914 -0.004 0.000 2.364 77 V HA 0.430 4.550 4.120 -0.000 0.000 0.272 77 V C -0.127 175.936 176.094 -0.052 0.000 1.036 77 V CA -0.408 61.880 62.300 -0.019 0.000 0.880 77 V CB 1.708 33.546 31.823 0.025 0.000 0.991 77 V HN 0.516 nan 8.190 nan 0.000 0.460 78 I N 4.759 125.275 120.570 -0.091 0.000 2.498 78 I HA 0.541 4.711 4.170 -0.000 0.000 0.290 78 I C -0.726 175.281 176.117 -0.183 0.000 1.032 78 I CA -0.524 60.717 61.300 -0.098 0.000 1.073 78 I CB 1.905 39.872 38.000 -0.055 0.000 1.251 78 I HN 0.612 nan 8.210 nan 0.000 0.426 79 N N 9.095 127.697 118.700 -0.164 0.000 2.621 79 N HA 0.455 5.195 4.740 -0.000 0.000 0.237 79 N C -2.307 173.144 175.510 -0.098 0.000 0.997 79 N CA -2.543 50.374 53.050 -0.222 0.000 0.918 79 N CB 1.487 39.877 38.487 -0.160 0.000 1.122 79 N HN 0.300 nan 8.380 nan 0.000 0.510 80 P HA 0.105 nan 4.420 nan 0.000 0.233 80 P C 0.450 177.762 177.300 0.021 0.000 1.167 80 P CA 0.645 63.752 63.100 0.012 0.000 0.770 80 P CB 0.144 31.863 31.700 0.032 0.000 0.837 81 A N 0.606 123.444 122.820 0.029 0.000 5.584 81 A HA -0.289 4.031 4.320 -0.000 0.000 0.303 81 A C 2.004 179.592 177.584 0.006 0.000 1.923 81 A CA 1.663 53.733 52.037 0.055 0.000 0.717 81 A CB -2.152 16.840 19.000 -0.014 0.000 1.281 81 A HN 0.292 nan 8.150 nan 0.000 0.379 82 A N -2.951 119.836 122.820 -0.056 0.000 2.024 82 A HA 0.044 4.364 4.320 -0.000 0.000 0.220 82 A C 1.725 179.298 177.584 -0.018 0.000 1.164 82 A CA 2.632 54.675 52.037 0.011 0.000 0.643 82 A CB -0.742 18.188 19.000 -0.117 0.000 0.806 82 A HN 1.227 nan 8.150 nan 0.000 0.451 83 Y N 0.796 121.103 120.300 0.012 0.000 2.571 83 Y HA -0.052 4.498 4.550 -0.000 0.000 0.294 83 Y C 2.695 178.575 175.900 -0.033 0.000 1.141 83 Y CA 0.288 58.389 58.100 0.001 0.000 1.308 83 Y CB -0.881 37.571 38.460 -0.014 0.000 1.002 83 Y HN 0.287 nan 8.280 nan 0.000 0.551 84 S N -0.755 114.914 115.700 -0.052 0.000 2.370 84 S HA -0.203 4.267 4.470 -0.000 0.000 0.226 84 S C 1.525 176.036 174.600 -0.147 0.000 1.033 84 S CA 1.626 59.728 58.200 -0.163 0.000 1.011 84 S CB -0.353 62.608 63.200 -0.398 0.000 0.852 84 S HN 0.602 nan 8.310 nan 0.000 0.457 85 H N 0.527 119.738 119.070 0.235 0.000 2.535 85 H HA 0.118 4.674 4.556 -0.000 0.000 0.273 85 H C 2.245 177.814 175.328 0.402 0.000 0.983 85 H CA 1.635 57.837 56.048 0.256 0.000 1.238 85 H CB -0.304 29.612 29.762 0.257 0.000 1.412 85 H HN 0.629 nan 8.280 nan 0.000 0.562 86 T N -3.545 111.274 114.554 0.441 0.000 2.975 86 T HA 0.122 4.472 4.350 -0.000 0.000 0.261 86 T C 0.890 175.698 174.700 0.179 0.000 0.984 86 T CA -0.205 62.118 62.100 0.371 0.000 0.911 86 T CB 0.084 69.115 68.868 0.272 0.000 1.127 86 T HN 0.032 nan 8.240 nan 0.000 0.514 87 S N 1.456 117.239 115.700 0.138 0.000 2.466 87 S HA 0.456 4.926 4.470 -0.000 0.000 0.313 87 S C 1.144 175.596 174.600 -0.245 0.000 1.078 87 S CA -0.615 57.535 58.200 -0.083 0.000 1.115 87 S CB 0.389 63.534 63.200 -0.092 0.000 1.006 87 S HN 0.244 nan 8.310 nan 0.000 0.487 88 V N 5.233 124.866 119.914 -0.469 0.000 2.515 88 V HA -0.117 4.003 4.120 -0.000 0.000 0.250 88 V C 2.684 178.646 176.094 -0.221 0.000 1.058 88 V CA 2.069 64.082 62.300 -0.479 0.000 1.064 88 V CB -1.129 30.416 31.823 -0.464 0.000 0.675 88 V HN 0.882 nan 8.190 nan 0.000 0.461 89 A N 0.194 122.903 122.820 -0.186 0.000 1.877 89 A HA -0.190 4.130 4.320 -0.000 0.000 0.216 89 A C 2.181 179.704 177.584 -0.103 0.000 1.186 89 A CA 1.971 53.929 52.037 -0.132 0.000 0.620 89 A CB -0.519 18.389 19.000 -0.154 0.000 0.822 89 A HN 0.500 nan 8.150 nan 0.000 0.443 90 I N -0.701 119.802 120.570 -0.112 0.000 2.315 90 I HA -0.202 3.968 4.170 -0.000 0.000 0.248 90 I C 2.401 178.506 176.117 -0.020 0.000 1.117 90 I CA 1.031 62.291 61.300 -0.067 0.000 1.404 90 I CB -0.239 37.727 38.000 -0.056 0.000 1.071 90 I HN 0.444 nan 8.210 nan 0.000 0.419 91 L N 0.908 122.123 121.223 -0.013 0.000 2.012 91 L HA -0.269 4.071 4.340 -0.000 0.000 0.210 91 L C 1.882 178.763 176.870 0.019 0.000 1.073 91 L CA 2.116 56.971 54.840 0.025 0.000 0.748 91 L CB -0.821 41.268 42.059 0.050 0.000 0.891 91 L HN 0.157 nan 8.230 nan 0.000 0.431 92 D N -0.126 120.272 120.400 -0.003 0.000 2.144 92 D HA -0.106 4.534 4.640 -0.000 0.000 0.200 92 D C 2.220 178.546 176.300 0.043 0.000 0.978 92 D CA 1.462 55.469 54.000 0.013 0.000 0.833 92 D CB -0.221 40.576 40.800 -0.006 0.000 0.961 92 D HN 0.539 nan 8.370 nan 0.000 0.470 93 A N 0.600 123.454 122.820 0.057 0.000 1.877 93 A HA -0.131 4.189 4.320 -0.000 0.000 0.216 93 A C 2.341 179.987 177.584 0.103 0.000 1.186 93 A CA 0.986 53.100 52.037 0.129 0.000 0.620 93 A CB -0.814 18.228 19.000 0.071 0.000 0.822 93 A HN 0.233 nan 8.150 nan 0.000 0.443 94 L N -0.259 121.000 121.223 0.059 0.000 2.131 94 L HA -0.158 4.182 4.340 -0.000 0.000 0.210 94 L C 1.819 178.715 176.870 0.044 0.000 1.092 94 L CA 0.939 55.809 54.840 0.050 0.000 0.759 94 L CB -0.609 41.472 42.059 0.037 0.000 0.903 94 L HN 0.333 nan 8.230 nan 0.000 0.435 95 N N -0.424 118.300 118.700 0.041 0.000 2.512 95 N HA -0.104 4.636 4.740 -0.000 0.000 0.183 95 N C 1.873 177.398 175.510 0.024 0.000 1.073 95 N CA 1.498 54.567 53.050 0.032 0.000 0.911 95 N CB -0.215 38.290 38.487 0.031 0.000 0.964 95 N HN 0.439 nan 8.380 nan 0.000 0.447 96 T N -3.540 111.030 114.554 0.027 0.000 3.072 96 T HA 0.016 4.366 4.350 -0.000 0.000 0.266 96 T C 1.046 175.747 174.700 0.001 0.000 1.127 96 T CA 0.018 62.120 62.100 0.002 0.000 1.107 96 T CB -0.367 68.481 68.868 -0.034 0.000 0.910 96 T HN 0.127 nan 8.240 nan 0.000 0.513 97 C N 2.030 121.341 119.300 0.018 0.000 2.534 97 C HA 0.425 4.885 4.460 -0.000 0.000 0.309 97 C C 1.205 176.207 174.990 0.020 0.000 1.072 97 C CA -0.993 58.035 59.018 0.017 0.000 1.441 97 C CB 0.025 27.781 27.740 0.026 0.000 1.906 97 C HN 0.356 nan 8.230 nan 0.000 0.429 98 D N 2.652 123.061 120.400 0.015 0.000 2.104 98 D HA -0.073 4.567 4.640 -0.000 0.000 0.194 98 D C 2.051 178.361 176.300 0.017 0.000 0.994 98 D CA 1.976 55.985 54.000 0.016 0.000 0.830 98 D CB 0.076 40.883 40.800 0.012 0.000 0.959 98 D HN 0.852 nan 8.370 nan 0.000 0.452 99 G N 0.067 108.877 108.800 0.016 0.000 2.650 99 G HA2 -0.044 3.916 3.960 -0.000 0.000 0.214 99 G HA3 -0.044 3.916 3.960 -0.000 0.000 0.214 99 G C 0.664 175.576 174.900 0.020 0.000 1.136 99 G CA -0.276 44.834 45.100 0.017 0.000 0.789 99 G HN 0.146 nan 8.290 nan 0.000 0.536 100 L N 2.266 123.504 121.223 0.025 0.000 2.418 100 L HA 0.361 4.701 4.340 -0.000 0.000 0.274 100 L C -2.067 174.819 176.870 0.025 0.000 1.135 100 L CA -2.122 52.736 54.840 0.030 0.000 0.870 100 L CB 0.761 42.842 42.059 0.037 0.000 1.154 100 L HN -0.145 nan 8.230 nan 0.000 0.462 101 P HA 0.181 nan 4.420 nan 0.000 0.271 101 P C -1.290 176.020 177.300 0.017 0.000 1.220 101 P CA -0.062 63.048 63.100 0.017 0.000 0.768 101 P CB 0.942 32.650 31.700 0.014 0.000 0.848 102 V N 4.440 124.362 119.914 0.012 0.000 2.638 102 V HA 0.384 4.504 4.120 -0.000 0.000 0.306 102 V C -0.246 175.848 176.094 0.000 0.000 1.052 102 V CA -0.653 61.651 62.300 0.007 0.000 0.885 102 V CB 2.523 34.352 31.823 0.010 0.000 0.999 102 V HN 0.202 nan 8.190 nan 0.000 0.424 103 V N 3.660 123.568 119.914 -0.010 0.000 2.531 103 V HA 0.459 4.579 4.120 -0.000 0.000 0.301 103 V C -0.178 175.882 176.094 -0.056 0.000 1.034 103 V CA -0.625 61.663 62.300 -0.019 0.000 0.865 103 V CB 1.859 33.677 31.823 -0.008 0.000 0.995 103 V HN 0.971 nan 8.190 nan 0.000 0.424 104 E N 3.723 123.885 120.200 -0.063 0.000 2.249 104 E HA 0.645 4.995 4.350 -0.000 0.000 0.280 104 E C -1.579 174.905 176.600 -0.194 0.000 1.016 104 E CA -0.403 55.918 56.400 -0.132 0.000 0.830 104 E CB 1.867 31.523 29.700 -0.074 0.000 1.081 104 E HN 0.473 nan 8.360 nan 0.000 0.395 105 V N 5.066 124.767 119.914 -0.355 0.000 2.588 105 V HA 0.285 4.405 4.120 -0.000 0.000 0.304 105 V C -0.829 174.908 176.094 -0.595 0.000 1.042 105 V CA -0.822 61.235 62.300 -0.406 0.000 0.877 105 V CB 1.787 33.262 31.823 -0.580 0.000 0.996 105 V HN 0.710 nan 8.190 nan 0.000 0.425 106 H N 4.851 123.861 119.070 -0.099 0.000 2.539 106 H HA 0.479 5.035 4.556 -0.000 0.000 0.332 106 H C 0.739 176.052 175.328 -0.026 0.000 1.031 106 H CA -0.441 55.583 56.048 -0.039 0.000 1.206 106 H CB 2.427 32.174 29.762 -0.025 0.000 1.446 106 H HN 0.521 nan 8.280 nan 0.000 0.496 107 I N 1.451 122.101 120.570 0.133 0.000 2.202 107 I HA -0.195 3.975 4.170 -0.000 0.000 0.242 107 I C 1.417 177.507 176.117 -0.045 0.000 1.091 107 I CA 0.955 62.311 61.300 0.092 0.000 1.368 107 I CB 0.078 38.217 38.000 0.232 0.000 1.058 107 I HN 0.413 nan 8.210 nan 0.000 0.410 108 S N 1.007 116.624 115.700 -0.137 0.000 2.632 108 S HA 0.113 4.583 4.470 -0.000 0.000 0.267 108 S C 0.169 174.716 174.600 -0.088 0.000 1.276 108 S CA -0.712 57.355 58.200 -0.221 0.000 0.998 108 S CB 1.042 64.024 63.200 -0.364 0.000 0.953 108 S HN 0.225 nan 8.310 nan 0.000 0.547 109 N N 1.510 120.153 118.700 -0.095 0.000 2.482 109 N HA 0.125 4.865 4.740 -0.000 0.000 0.242 109 N C 1.101 176.522 175.510 -0.149 0.000 1.100 109 N CA -0.726 52.285 53.050 -0.064 0.000 0.946 109 N CB -0.344 38.130 38.487 -0.023 0.000 1.227 109 N HN 0.773 nan 8.380 nan 0.000 0.508 110 I N 0.431 120.835 120.570 -0.277 0.000 2.454 110 I HA -0.162 4.008 4.170 -0.000 0.000 0.254 110 I C 1.001 176.856 176.117 -0.436 0.000 1.156 110 I CA 1.087 62.158 61.300 -0.381 0.000 1.433 110 I CB -0.302 37.399 38.000 -0.499 0.000 1.082 110 I HN 0.358 nan 8.210 nan 0.000 0.432 111 H N 1.453 120.375 119.070 -0.247 0.000 2.559 111 H HA 0.031 4.587 4.556 -0.000 0.000 0.273 111 H C 1.352 176.450 175.328 -0.384 0.000 1.000 111 H CA 0.897 56.651 56.048 -0.488 0.000 1.195 111 H CB -0.102 29.451 29.762 -0.348 0.000 1.368 111 H HN 0.663 nan 8.280 nan 0.000 0.592 112 Q N 0.288 120.019 119.800 -0.115 0.000 2.356 112 Q HA 0.117 4.457 4.340 -0.000 0.000 0.205 112 Q C 0.876 176.864 176.000 -0.021 0.000 0.901 112 Q CA -0.021 55.748 55.803 -0.056 0.000 0.938 112 Q CB 0.911 29.620 28.738 -0.048 0.000 1.081 112 Q HN 0.375 nan 8.270 nan 0.000 0.517 113 R N 0.590 121.076 120.500 -0.024 0.000 2.583 113 R HA 0.251 4.591 4.340 -0.000 0.000 0.212 113 R C -0.183 176.071 176.300 -0.076 0.000 1.350 113 R CA -0.757 55.301 56.100 -0.071 0.000 0.985 113 R CB 0.279 30.494 30.300 -0.143 0.000 2.068 113 R HN -0.018 nan 8.270 nan 0.000 0.516 114 E N 1.503 121.505 120.200 -0.330 0.000 2.415 114 E HA -0.021 4.329 4.350 -0.000 0.000 0.262 114 E C -1.889 174.248 176.600 -0.772 0.000 1.038 114 E CA -0.843 55.247 56.400 -0.516 0.000 0.921 114 E CB 0.169 29.392 29.700 -0.794 0.000 0.950 114 E HN 0.251 nan 8.360 nan 0.000 0.438 115 P HA -0.190 nan 4.420 nan 0.000 0.216 115 P C 0.738 177.620 177.300 -0.698 0.000 1.150 115 P CA 1.128 63.586 63.100 -1.070 0.000 0.837 115 P CB -0.028 31.395 31.700 -0.461 0.000 0.786 116 F N -0.942 118.801 119.950 -0.345 0.000 2.451 116 F HA 0.057 4.584 4.527 -0.000 0.000 0.299 116 F C 1.672 177.261 175.800 -0.352 0.000 1.101 116 F CA 0.561 58.419 58.000 -0.238 0.000 1.436 116 F CB -1.235 37.671 39.000 -0.157 0.000 1.074 116 F HN -0.233 nan 8.300 nan 0.000 0.553 117 R N -0.183 119.808 120.500 -0.848 0.000 2.299 117 R HA 0.056 4.396 4.340 -0.000 0.000 0.197 117 R C 1.513 177.606 176.300 -0.346 0.000 0.971 117 R CA 0.645 56.222 56.100 -0.871 0.000 1.030 117 R CB -0.678 29.186 30.300 -0.726 0.000 0.932 117 R HN 0.555 nan 8.270 nan 0.000 0.477 118 H N -1.056 117.841 119.070 -0.289 0.000 2.462 118 H HA -0.037 4.519 4.556 -0.000 0.000 0.292 118 H C 0.666 175.997 175.328 0.004 0.000 1.049 118 H CA 0.333 56.299 56.048 -0.137 0.000 1.334 118 H CB 0.201 29.955 29.762 -0.014 0.000 1.404 118 H HN 0.129 nan 8.280 nan 0.000 0.544 119 H N 0.723 119.850 119.070 0.096 0.000 2.458 119 H HA 0.274 4.830 4.556 -0.000 0.000 0.330 119 H C -0.943 174.475 175.328 0.150 0.000 1.111 119 H CA -0.252 55.840 56.048 0.072 0.000 1.245 119 H CB 1.803 31.549 29.762 -0.027 0.000 1.456 119 H HN 0.027 nan 8.280 nan 0.000 0.488 120 S N 4.429 119.736 115.700 -0.655 0.000 2.552 120 S HA 0.190 4.660 4.470 -0.000 0.000 0.314 120 S C 0.154 174.327 174.600 -0.712 0.000 1.099 120 S CA -0.639 57.270 58.200 -0.486 0.000 1.070 120 S CB 0.454 63.572 63.200 -0.137 0.000 0.998 120 S HN 0.588 nan 8.310 nan 0.000 0.474 121 Y N 3.380 123.481 120.300 -0.331 0.000 2.224 121 Y HA -0.095 4.455 4.550 -0.000 0.000 0.289 121 Y C 2.391 178.266 175.900 -0.042 0.000 1.146 121 Y CA 1.361 59.416 58.100 -0.075 0.000 1.182 121 Y CB -0.393 38.101 38.460 0.058 0.000 0.983 121 Y HN 0.592 nan 8.280 nan 0.000 0.524 122 V N -1.170 118.807 119.914 0.105 0.000 2.594 122 V HA -0.260 3.860 4.120 -0.000 0.000 0.253 122 V C 2.068 178.190 176.094 0.047 0.000 1.069 122 V CA 1.999 64.341 62.300 0.071 0.000 1.082 122 V CB -0.741 31.111 31.823 0.047 0.000 0.680 122 V HN 0.343 nan 8.190 nan 0.000 0.469 123 S N 0.428 116.141 115.700 0.022 0.000 2.474 123 S HA -0.179 4.290 4.470 -0.000 0.000 0.235 123 S C 1.906 176.529 174.600 0.039 0.000 0.997 123 S CA 1.121 59.338 58.200 0.029 0.000 0.949 123 S CB -0.255 62.957 63.200 0.020 0.000 0.766 123 S HN 0.818 nan 8.310 nan 0.000 0.517 124 Q N 0.789 120.621 119.800 0.054 0.000 2.378 124 Q HA 0.084 4.424 4.340 -0.000 0.000 0.205 124 Q C 1.861 177.897 176.000 0.061 0.000 0.954 124 Q CA 0.815 56.659 55.803 0.069 0.000 0.901 124 Q CB -0.156 28.644 28.738 0.102 0.000 0.981 124 Q HN 0.373 nan 8.270 nan 0.000 0.483 125 R N 1.491 122.025 120.500 0.056 0.000 2.191 125 R HA 0.281 4.621 4.340 -0.000 0.000 0.196 125 R C 0.322 176.642 176.300 0.033 0.000 0.991 125 R CA 0.841 56.968 56.100 0.045 0.000 1.075 125 R CB -0.360 29.968 30.300 0.047 0.000 1.040 125 R HN 0.143 nan 8.270 nan 0.000 0.526 126 A N 1.691 124.529 122.820 0.030 0.000 2.565 126 A HA 0.006 4.326 4.320 -0.000 0.000 0.237 126 A C 0.253 177.849 177.584 0.019 0.000 1.053 126 A CA 0.423 52.472 52.037 0.020 0.000 0.755 126 A CB 0.055 19.063 19.000 0.014 0.000 0.980 126 A HN 0.508 nan 8.150 nan 0.000 0.506 127 D N 1.779 122.188 120.400 0.014 0.000 2.117 127 D HA -0.004 4.635 4.640 -0.000 0.000 0.197 127 D C 1.016 177.323 176.300 0.011 0.000 0.987 127 D CA 2.027 56.034 54.000 0.012 0.000 0.829 127 D CB 0.066 40.872 40.800 0.009 0.000 0.961 127 D HN 0.700 nan 8.370 nan 0.000 0.460 128 G N -0.585 108.221 108.800 0.010 0.000 2.612 128 G HA2 0.517 4.477 3.960 -0.000 0.000 0.298 128 G HA3 0.517 4.477 3.960 -0.000 0.000 0.298 128 G C -1.396 173.514 174.900 0.018 0.000 1.336 128 G CA -0.378 44.729 45.100 0.012 0.000 0.953 128 G HN -0.040 nan 8.290 nan 0.000 0.482 129 V N 0.778 120.711 119.914 0.032 0.000 2.569 129 V HA 0.516 4.636 4.120 -0.000 0.000 0.301 129 V C -0.591 175.546 176.094 0.072 0.000 1.044 129 V CA -0.705 61.627 62.300 0.053 0.000 0.874 129 V CB 1.712 33.586 31.823 0.084 0.000 1.002 129 V HN 0.608 nan 8.190 nan 0.000 0.424 130 V N 3.857 123.815 119.914 0.074 0.000 2.378 130 V HA 0.891 5.011 4.120 -0.000 0.000 0.288 130 V C 0.195 176.359 176.094 0.117 0.000 1.016 130 V CA -0.299 62.062 62.300 0.102 0.000 0.840 130 V CB 1.617 33.512 31.823 0.119 0.000 0.994 130 V HN 1.034 nan 8.190 nan 0.000 0.431 131 A N 3.206 126.113 122.820 0.145 0.000 2.414 131 A HA 0.795 5.115 4.320 -0.000 0.000 0.306 131 A C 0.810 178.457 177.584 0.105 0.000 1.054 131 A CA -0.022 52.106 52.037 0.153 0.000 0.724 131 A CB 1.571 20.672 19.000 0.168 0.000 1.267 131 A HN 2.006 nan 8.150 nan 0.000 0.418 132 G N -0.094 108.747 108.800 0.067 0.000 2.153 132 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.252 132 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.252 132 G C 0.601 175.526 174.900 0.041 0.000 0.994 132 G CA 0.500 45.617 45.100 0.028 0.000 0.698 132 G HN 1.262 nan 8.290 nan 0.000 0.521 133 C N 1.022 120.359 119.300 0.062 0.000 2.525 133 C HA 0.621 5.080 4.460 -0.000 0.000 0.313 133 C C 2.032 177.021 174.990 -0.001 0.000 1.311 133 C CA 0.161 59.219 59.018 0.066 0.000 1.725 133 C CB -1.427 26.411 27.740 0.163 0.000 1.926 133 C HN 1.908 nan 8.230 nan 0.000 0.595 134 G N 1.496 110.301 108.800 0.008 0.000 2.601 134 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.261 134 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.261 134 G C 0.816 175.757 174.900 0.068 0.000 1.289 134 G CA 0.573 45.686 45.100 0.022 0.000 0.920 134 G HN 1.005 nan 8.290 nan 0.000 0.571 135 V N -1.991 117.982 119.914 0.098 0.000 2.759 135 V HA -0.075 4.045 4.120 -0.000 0.000 0.256 135 V C 2.509 178.656 176.094 0.089 0.000 1.080 135 V CA 2.944 65.349 62.300 0.176 0.000 1.101 135 V CB -0.693 31.177 31.823 0.079 0.000 0.698 135 V HN 0.863 nan 8.190 nan 0.000 0.477 136 Q N 1.280 121.031 119.800 -0.082 0.000 2.234 136 Q HA -0.126 4.214 4.340 -0.000 0.000 0.206 136 Q C 2.188 177.850 176.000 -0.565 0.000 0.980 136 Q CA 1.924 57.538 55.803 -0.315 0.000 0.869 136 Q CB -0.656 27.838 28.738 -0.406 0.000 0.912 136 Q HN 0.748 nan 8.270 nan 0.000 0.436 137 G N -0.504 108.099 108.800 -0.329 0.000 2.450 137 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.220 137 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.220 137 G C 0.803 175.624 174.900 -0.132 0.000 1.130 137 G CA 0.895 45.853 45.100 -0.236 0.000 0.760 137 G HN 0.427 nan 8.290 nan 0.000 0.557 138 Y N 0.330 120.575 120.300 -0.092 0.000 2.224 138 Y HA -0.102 4.448 4.550 -0.000 0.000 0.289 138 Y C 3.015 178.911 175.900 -0.006 0.000 1.146 138 Y CA 0.980 59.074 58.100 -0.010 0.000 1.182 138 Y CB -0.255 38.226 38.460 0.034 0.000 0.983 138 Y HN 0.070 nan 8.280 nan 0.000 0.524 139 V N -0.889 119.066 119.914 0.069 0.000 2.358 139 V HA -0.282 3.838 4.120 -0.000 0.000 0.246 139 V C 1.989 178.188 176.094 0.175 0.000 1.047 139 V CA 1.510 63.849 62.300 0.066 0.000 1.035 139 V CB -0.760 31.049 31.823 -0.023 0.000 0.658 139 V HN 0.252 nan 8.190 nan 0.000 0.452 140 F N 1.618 121.611 119.950 0.071 0.000 2.171 140 F HA -0.025 4.502 4.527 -0.000 0.000 0.300 140 F C 2.433 178.242 175.800 0.015 0.000 1.090 140 F CA 0.999 59.020 58.000 0.035 0.000 1.293 140 F CB -1.774 37.239 39.000 0.021 0.000 1.013 140 F HN 0.202 nan 8.300 nan 0.000 0.486 141 G N 0.195 109.099 108.800 0.175 0.000 2.459 141 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.217 141 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.217 141 G C 1.953 176.901 174.900 0.080 0.000 1.183 141 G CA 1.309 46.459 45.100 0.084 0.000 0.776 141 G HN 0.249 nan 8.290 nan 0.000 0.552 142 V N 0.897 120.875 119.914 0.106 0.000 2.287 142 V HA -0.182 3.938 4.120 -0.000 0.000 0.248 142 V C 2.852 178.954 176.094 0.014 0.000 1.053 142 V CA 2.161 64.510 62.300 0.081 0.000 1.027 142 V CB -0.417 31.479 31.823 0.123 0.000 0.646 142 V HN 0.356 nan 8.190 nan 0.000 0.447 143 E N 0.072 120.297 120.200 0.041 0.000 2.097 143 E HA -0.289 4.061 4.350 -0.000 0.000 0.196 143 E C 2.335 178.886 176.600 -0.082 0.000 1.000 143 E CA 1.726 58.094 56.400 -0.053 0.000 0.804 143 E CB -0.338 29.417 29.700 0.091 0.000 0.740 143 E HN 0.491 nan 8.360 nan 0.000 0.454 144 R N 1.118 121.614 120.500 -0.007 0.000 2.081 144 R HA -0.090 4.250 4.340 -0.000 0.000 0.235 144 R C 2.256 178.536 176.300 -0.033 0.000 1.131 144 R CA 1.040 57.130 56.100 -0.018 0.000 0.960 144 R CB -0.477 29.828 30.300 0.008 0.000 0.856 144 R HN 0.088 nan 8.270 nan 0.000 0.436 145 I N 0.934 121.490 120.570 -0.024 0.000 2.286 145 I HA -0.157 4.013 4.170 -0.000 0.000 0.248 145 I C 2.255 178.342 176.117 -0.049 0.000 1.115 145 I CA 1.529 62.818 61.300 -0.019 0.000 1.392 145 I CB -1.478 36.524 38.000 0.004 0.000 1.065 145 I HN 0.344 nan 8.210 nan 0.000 0.418 146 A N 0.950 123.701 122.820 -0.115 0.000 1.933 146 A HA -0.115 4.205 4.320 -0.000 0.000 0.218 146 A C 2.584 180.094 177.584 -0.124 0.000 1.175 146 A CA 1.959 53.889 52.037 -0.179 0.000 0.628 146 A CB -0.660 18.040 19.000 -0.500 0.000 0.814 146 A HN 0.419 nan 8.150 nan 0.000 0.444 147 A N -0.422 122.331 122.820 -0.112 0.000 1.873 147 A HA 0.027 4.347 4.320 -0.000 0.000 0.215 147 A C 2.168 179.734 177.584 -0.030 0.000 1.186 147 A CA 1.405 53.408 52.037 -0.057 0.000 0.616 147 A CB -0.547 18.424 19.000 -0.049 0.000 0.823 147 A HN 0.451 nan 8.150 nan 0.000 0.442 148 L N -0.896 120.312 121.223 -0.025 0.000 2.093 148 L HA -0.129 4.211 4.340 -0.000 0.000 0.208 148 L C 2.989 179.856 176.870 -0.005 0.000 1.085 148 L CA 0.930 55.763 54.840 -0.011 0.000 0.755 148 L CB -0.381 41.674 42.059 -0.007 0.000 0.904 148 L HN 0.440 nan 8.230 nan 0.000 0.435 149 A N -0.135 122.680 122.820 -0.008 0.000 2.014 149 A HA -0.022 4.298 4.320 -0.000 0.000 0.218 149 A C 2.317 179.904 177.584 0.005 0.000 1.163 149 A CA 1.348 53.387 52.037 0.002 0.000 0.652 149 A CB -0.815 18.189 19.000 0.006 0.000 0.808 149 A HN 0.426 nan 8.150 nan 0.000 0.449 150 G N -0.705 108.096 108.800 0.001 0.000 2.408 150 G HA2 0.147 4.107 3.960 -0.000 0.000 0.215 150 G HA3 0.147 4.107 3.960 -0.000 0.000 0.215 150 G C 1.591 176.496 174.900 0.009 0.000 1.156 150 G CA 0.988 46.093 45.100 0.008 0.000 0.793 150 G HN 0.689 nan 8.290 nan 0.000 0.535 151 A N -0.446 122.377 122.820 0.004 0.000 2.067 151 A HA 0.530 4.850 4.320 -0.000 0.000 0.217 151 A C 1.395 178.983 177.584 0.006 0.000 1.156 151 A CA 1.648 53.688 52.037 0.005 0.000 0.683 151 A CB -0.364 18.637 19.000 0.002 0.000 0.808 151 A HN 1.705 nan 8.150 nan 0.000 0.455 152 G N 0.000 108.804 108.800 0.006 0.000 5.446 152 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 152 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 152 G CA 0.000 45.105 45.100 0.008 0.000 0.502 152 G HN 0.000 nan 8.290 nan 0.000 0.925