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 3gxh_1_B DATA FIRST_RESID 26 DATA SEQUENCE SIENLQGIRA LQQQAPQLLS SGLPNEQQFS LLKQAGVDVV INLXPDSSKD DATA SEQUENCE AHPDEGKLVT QAGXDYVYIP VDWQNPKVED VEAFFAAXDQ HKGKDVLVHC DATA SEQUENCE LANYRASAFA YLYQLKQGQN PNXAQTXTPW NXXLAIYPKW QALLTEVSAK DATA SEQUENCE YGH 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 26 S HA 0.000 nan 4.470 nan 0.000 0.327 26 S C 0.000 174.604 174.600 0.006 0.000 1.055 26 S CA 0.000 58.206 58.200 0.009 0.000 1.107 26 S CB 0.000 63.209 63.200 0.014 0.000 0.593 27 I N 3.417 123.991 120.570 0.006 0.000 2.226 27 I HA -0.182 3.981 4.170 -0.011 0.000 0.245 27 I C 2.607 178.724 176.117 -0.001 0.000 1.100 27 I CA 2.048 63.350 61.300 0.005 0.000 1.374 27 I CB -0.413 37.591 38.000 0.007 0.000 1.057 27 I HN 0.548 nan 8.210 nan 0.000 0.413 28 E N 1.712 121.911 120.200 -0.001 0.000 2.150 28 E HA -0.262 4.082 4.350 -0.011 0.000 0.193 28 E C 1.679 178.274 176.600 -0.008 0.000 0.985 28 E CA 1.528 57.925 56.400 -0.005 0.000 0.814 28 E CB -0.589 29.109 29.700 -0.003 0.000 0.752 28 E HN 0.560 nan 8.360 nan 0.000 0.466 29 N N 1.570 120.266 118.700 -0.007 0.000 2.463 29 N HA -0.084 4.649 4.740 -0.011 0.000 0.181 29 N C 1.540 177.038 175.510 -0.020 0.000 1.078 29 N CA 0.577 53.620 53.050 -0.012 0.000 0.902 29 N CB -0.149 38.334 38.487 -0.008 0.000 0.970 29 N HN 0.337 nan 8.380 nan 0.000 0.451 30 L N -0.322 120.891 121.223 -0.018 0.000 2.477 30 L HA 0.170 4.503 4.340 -0.011 0.000 0.220 30 L C 2.460 179.312 176.870 -0.030 0.000 1.106 30 L CA 0.086 54.911 54.840 -0.025 0.000 0.851 30 L CB -0.280 41.772 42.059 -0.012 0.000 0.994 30 L HN 0.138 nan 8.230 nan 0.000 0.462 31 Q N 1.104 120.890 119.800 -0.024 0.000 2.226 31 Q HA -0.149 4.184 4.340 -0.011 0.000 0.204 31 Q C 1.795 177.776 176.000 -0.031 0.000 0.975 31 Q CA 1.696 57.485 55.803 -0.023 0.000 0.866 31 Q CB 0.027 28.754 28.738 -0.017 0.000 0.915 31 Q HN 0.492 nan 8.270 nan 0.000 0.440 32 G N -0.035 108.741 108.800 -0.039 0.000 3.042 32 G HA2 0.145 4.098 3.960 -0.011 0.000 0.212 32 G HA3 0.145 4.098 3.960 -0.011 0.000 0.212 32 G C 0.631 175.494 174.900 -0.062 0.000 1.166 32 G CA -0.415 44.657 45.100 -0.046 0.000 0.767 32 G HN 0.215 nan 8.290 nan 0.000 0.546 33 I N 1.117 121.645 120.570 -0.069 0.000 2.496 33 I HA 0.121 4.285 4.170 -0.011 0.000 0.285 33 I C 0.989 177.061 176.117 -0.074 0.000 1.080 33 I CA -0.663 60.582 61.300 -0.091 0.000 1.404 33 I CB 0.918 38.855 38.000 -0.105 0.000 1.403 33 I HN 0.010 nan 8.210 nan 0.000 0.539 34 R N 6.127 126.578 120.500 -0.081 0.000 2.502 34 R HA 0.135 4.468 4.340 -0.011 0.000 0.292 34 R C 0.739 177.006 176.300 -0.056 0.000 0.998 34 R CA 0.763 56.823 56.100 -0.066 0.000 1.056 34 R CB 0.247 30.504 30.300 -0.071 0.000 0.939 34 R HN 0.934 nan 8.270 nan 0.000 0.411 35 A N 3.656 126.445 122.820 -0.052 0.000 2.822 35 A HA -0.209 4.105 4.320 -0.011 0.000 0.287 35 A C 0.029 177.592 177.584 -0.036 0.000 1.479 35 A CA 0.757 52.762 52.037 -0.053 0.000 0.779 35 A CB -1.790 17.167 19.000 -0.072 0.000 1.022 35 A HN 0.741 nan 8.150 nan 0.000 0.532 36 L N -0.575 120.631 121.223 -0.027 0.000 2.349 36 L HA 0.576 4.910 4.340 -0.011 0.000 0.275 36 L C 0.287 177.158 176.870 0.002 0.000 1.115 36 L CA 0.206 55.040 54.840 -0.010 0.000 0.820 36 L CB 1.051 43.100 42.059 -0.016 0.000 1.135 36 L HN 0.596 nan 8.230 nan 0.000 0.445 37 Q N 3.088 122.900 119.800 0.020 0.000 2.345 37 Q HA 0.273 4.607 4.340 -0.011 0.000 0.275 37 Q C -1.505 174.524 176.000 0.048 0.000 1.063 37 Q CA -0.758 55.063 55.803 0.031 0.000 0.819 37 Q CB 2.006 30.767 28.738 0.038 0.000 1.356 37 Q HN 0.646 nan 8.270 nan 0.000 0.418 38 Q N 1.903 121.731 119.800 0.047 0.000 2.294 38 Q HA 0.113 4.447 4.340 -0.011 0.000 0.257 38 Q C 0.095 176.138 176.000 0.073 0.000 0.955 38 Q CA 0.158 55.995 55.803 0.057 0.000 0.936 38 Q CB 0.908 29.674 28.738 0.046 0.000 1.188 38 Q HN 0.595 nan 8.270 nan 0.000 0.420 39 Q N 1.603 121.459 119.800 0.093 0.000 2.396 39 Q HA 0.338 4.672 4.340 -0.011 0.000 0.220 39 Q C -0.471 175.597 176.000 0.113 0.000 0.900 39 Q CA 0.670 56.542 55.803 0.116 0.000 0.925 39 Q CB 1.286 30.116 28.738 0.153 0.000 1.065 39 Q HN 0.629 nan 8.270 nan 0.000 0.535 40 A N -0.012 122.869 122.820 0.103 0.000 2.564 40 A HA 0.496 4.809 4.320 -0.011 0.000 0.291 40 A C -2.366 175.264 177.584 0.076 0.000 1.102 40 A CA -0.915 51.177 52.037 0.092 0.000 0.660 40 A CB 0.351 19.423 19.000 0.119 0.000 1.283 40 A HN -0.199 nan 8.150 nan 0.000 0.430 41 P HA -0.062 nan 4.420 nan 0.000 0.220 41 P C 0.614 177.946 177.300 0.054 0.000 1.148 41 P CA 1.401 64.532 63.100 0.052 0.000 0.803 41 P CB 0.278 32.004 31.700 0.043 0.000 0.782 42 Q N -1.361 118.477 119.800 0.063 0.000 2.157 42 Q HA 0.282 4.615 4.340 -0.011 0.000 0.229 42 Q C -0.583 175.457 176.000 0.067 0.000 0.827 42 Q CA -0.322 55.517 55.803 0.060 0.000 1.055 42 Q CB 0.494 29.266 28.738 0.056 0.000 1.157 42 Q HN 0.102 nan 8.270 nan 0.000 0.482 43 L N 0.966 122.238 121.223 0.082 0.000 2.404 43 L HA 0.460 4.793 4.340 -0.011 0.000 0.272 43 L C -1.596 175.333 176.870 0.099 0.000 0.980 43 L CA -0.458 54.439 54.840 0.095 0.000 0.836 43 L CB 1.316 43.449 42.059 0.124 0.000 1.238 43 L HN -0.010 nan 8.230 nan 0.000 0.408 44 L N 3.516 124.796 121.223 0.095 0.000 2.334 44 L HA 0.786 5.119 4.340 -0.011 0.000 0.272 44 L C 0.083 177.017 176.870 0.107 0.000 1.020 44 L CA -0.549 54.344 54.840 0.090 0.000 0.812 44 L CB 2.031 44.134 42.059 0.073 0.000 1.264 44 L HN 0.762 nan 8.230 nan 0.000 0.439 45 S N 0.539 116.297 115.700 0.096 0.000 2.568 45 S HA 0.912 5.375 4.470 -0.011 0.000 0.293 45 S C -0.603 174.040 174.600 0.072 0.000 1.089 45 S CA -0.483 57.775 58.200 0.096 0.000 0.945 45 S CB 2.105 65.364 63.200 0.099 0.000 1.077 45 S HN 0.754 nan 8.310 nan 0.000 0.485 46 S N 1.134 116.883 115.700 0.083 0.000 2.643 46 S HA 0.838 5.301 4.470 -0.011 0.000 0.270 46 S C 0.292 174.930 174.600 0.064 0.000 1.166 46 S CA -0.532 57.697 58.200 0.049 0.000 0.815 46 S CB 0.584 63.796 63.200 0.021 0.000 1.139 46 S HN 1.386 nan 8.310 nan 0.000 0.472 47 G N -0.272 108.535 108.800 0.012 0.000 2.489 47 G HA2 0.481 4.435 3.960 -0.011 0.000 0.271 47 G HA3 0.481 4.435 3.960 -0.011 0.000 0.271 47 G C -0.649 174.246 174.900 -0.008 0.000 1.427 47 G CA -0.645 44.466 45.100 0.017 0.000 1.057 47 G HN 0.897 nan 8.290 nan 0.000 0.532 48 L N 1.593 122.796 121.223 -0.033 0.000 2.325 48 L HA 0.422 4.756 4.340 -0.011 0.000 0.284 48 L C -1.992 174.749 176.870 -0.215 0.000 1.089 48 L CA -1.959 52.822 54.840 -0.099 0.000 0.836 48 L CB 0.619 42.663 42.059 -0.026 0.000 1.184 48 L HN 0.115 nan 8.230 nan 0.000 0.444 49 P HA 0.194 nan 4.420 nan 0.000 0.271 49 P C -1.103 176.019 177.300 -0.297 0.000 1.216 49 P CA -0.255 62.529 63.100 -0.525 0.000 0.776 49 P CB 0.415 31.442 31.700 -1.121 0.000 0.881 50 N N 0.510 119.093 118.700 -0.194 0.000 2.327 50 N HA 0.013 4.747 4.740 -0.011 0.000 0.257 50 N C 1.060 176.528 175.510 -0.070 0.000 1.281 50 N CA -0.296 52.762 53.050 0.013 0.000 0.942 50 N CB 0.029 38.517 38.487 0.001 0.000 1.199 50 N HN 0.478 nan 8.380 nan 0.000 0.532 51 E N -0.810 119.430 120.200 0.068 0.000 2.058 51 E HA -0.312 4.032 4.350 -0.011 0.000 0.194 51 E C 1.568 178.203 176.600 0.057 0.000 0.997 51 E CA 1.445 57.893 56.400 0.081 0.000 0.801 51 E CB -0.084 29.638 29.700 0.036 0.000 0.746 51 E HN 0.716 nan 8.360 nan 0.000 0.450 52 Q N 0.358 120.157 119.800 -0.002 0.000 2.170 52 Q HA -0.231 4.103 4.340 -0.011 0.000 0.203 52 Q C 1.834 177.804 176.000 -0.050 0.000 0.976 52 Q CA 1.461 57.255 55.803 -0.014 0.000 0.858 52 Q CB -0.433 28.294 28.738 -0.018 0.000 0.907 52 Q HN 0.482 nan 8.270 nan 0.000 0.433 53 Q N -0.261 119.453 119.800 -0.143 0.000 2.291 53 Q HA -0.027 4.306 4.340 -0.011 0.000 0.205 53 Q C 1.583 177.431 176.000 -0.252 0.000 0.970 53 Q CA 0.940 56.612 55.803 -0.219 0.000 0.876 53 Q CB -0.145 28.413 28.738 -0.301 0.000 0.935 53 Q HN 0.335 nan 8.270 nan 0.000 0.455 54 F N 0.036 119.948 119.950 -0.065 0.000 2.234 54 F HA -0.146 4.378 4.527 -0.005 0.000 0.299 54 F C 2.392 178.167 175.800 -0.041 0.000 1.087 54 F CA 0.925 58.889 58.000 -0.060 0.000 1.340 54 F CB -0.268 38.677 39.000 -0.092 0.000 1.031 54 F HN -0.067 nan 8.300 nan 0.000 0.500 55 S N 0.347 116.114 115.700 0.113 0.000 2.383 55 S HA -0.103 4.360 4.470 -0.011 0.000 0.227 55 S C 2.183 176.802 174.600 0.032 0.000 1.026 55 S CA 0.864 59.100 58.200 0.059 0.000 0.981 55 S CB -0.499 62.721 63.200 0.033 0.000 0.818 55 S HN 0.282 nan 8.310 nan 0.000 0.472 56 L N 1.056 122.281 121.223 0.004 0.000 2.042 56 L HA -0.135 4.198 4.340 -0.011 0.000 0.210 56 L C 2.264 179.136 176.870 0.003 0.000 1.076 56 L CA 1.127 55.961 54.840 -0.009 0.000 0.749 56 L CB -0.708 41.329 42.059 -0.036 0.000 0.893 56 L HN 0.282 nan 8.230 nan 0.000 0.432 57 L N -0.129 121.100 121.223 0.010 0.000 2.042 57 L HA -0.233 4.101 4.340 -0.011 0.000 0.210 57 L C 2.721 179.623 176.870 0.053 0.000 1.076 57 L CA 1.157 56.018 54.840 0.035 0.000 0.749 57 L CB -0.407 41.694 42.059 0.070 0.000 0.893 57 L HN 0.195 nan 8.230 nan 0.000 0.432 58 K N 0.370 120.807 120.400 0.063 0.000 2.057 58 K HA -0.239 4.074 4.320 -0.011 0.000 0.207 58 K C 2.125 178.746 176.600 0.036 0.000 1.049 58 K CA 1.552 57.870 56.287 0.052 0.000 0.931 58 K CB -0.288 32.242 32.500 0.050 0.000 0.714 58 K HN 0.237 nan 8.250 nan 0.000 0.440 59 Q N -0.664 119.152 119.800 0.027 0.000 2.181 59 Q HA -0.108 4.226 4.340 -0.011 0.000 0.205 59 Q C 1.499 177.510 176.000 0.018 0.000 0.980 59 Q CA 1.578 57.392 55.803 0.019 0.000 0.862 59 Q CB -0.215 28.530 28.738 0.012 0.000 0.905 59 Q HN 0.411 nan 8.270 nan 0.000 0.429 60 A N -0.483 122.349 122.820 0.020 0.000 2.206 60 A HA 0.219 4.533 4.320 -0.011 0.000 0.211 60 A C 1.455 179.054 177.584 0.026 0.000 1.158 60 A CA 0.946 52.994 52.037 0.019 0.000 0.761 60 A CB -0.333 18.677 19.000 0.017 0.000 0.801 60 A HN 0.641 nan 8.150 nan 0.000 0.473 61 G N -1.619 107.199 108.800 0.031 0.000 2.131 61 G HA2 -0.171 3.782 3.960 -0.011 0.000 0.223 61 G HA3 -0.171 3.782 3.960 -0.011 0.000 0.223 61 G C 0.105 175.030 174.900 0.042 0.000 0.990 61 G CA -0.002 45.118 45.100 0.034 0.000 0.671 61 G HN 0.731 nan 8.290 nan 0.000 0.521 62 V N 1.179 121.123 119.914 0.049 0.000 2.572 62 V HA 0.241 4.354 4.120 -0.011 0.000 0.291 62 V C 1.128 177.259 176.094 0.062 0.000 1.039 62 V CA 0.639 62.975 62.300 0.060 0.000 1.055 62 V CB 1.361 33.228 31.823 0.074 0.000 0.969 62 V HN 0.310 nan 8.190 nan 0.000 0.482 63 D N 2.675 123.110 120.400 0.059 0.000 2.324 63 D HA 0.118 4.752 4.640 -0.011 0.000 0.212 63 D C 0.094 176.426 176.300 0.053 0.000 0.984 63 D CA 0.908 54.943 54.000 0.058 0.000 0.885 63 D CB 1.041 41.878 40.800 0.062 0.000 0.996 63 D HN 0.374 nan 8.370 nan 0.000 0.505 64 V N 1.486 121.421 119.914 0.035 0.000 2.686 64 V HA 0.311 4.424 4.120 -0.011 0.000 0.306 64 V C -0.347 175.769 176.094 0.036 0.000 1.065 64 V CA -0.842 61.444 62.300 -0.024 0.000 0.894 64 V CB 2.877 34.589 31.823 -0.186 0.000 1.004 64 V HN -0.269 nan 8.190 nan 0.000 0.424 65 V N 5.876 125.843 119.914 0.088 0.000 2.384 65 V HA 0.527 4.640 4.120 -0.011 0.000 0.287 65 V C -0.258 175.900 176.094 0.107 0.000 1.020 65 V CA -0.365 62.052 62.300 0.195 0.000 0.850 65 V CB 1.754 33.789 31.823 0.354 0.000 0.987 65 V HN 0.700 nan 8.190 nan 0.000 0.436 66 I N 4.614 125.238 120.570 0.091 0.000 2.330 66 I HA 0.379 4.542 4.170 -0.011 0.000 0.289 66 I C -0.208 175.872 176.117 -0.062 0.000 1.001 66 I CA -0.361 60.939 61.300 0.000 0.000 1.193 66 I CB 1.439 39.504 38.000 0.108 0.000 1.345 66 I HN 0.539 nan 8.210 nan 0.000 0.461 67 N N 8.077 126.692 118.700 -0.142 0.000 2.437 67 N HA 0.496 5.229 4.740 -0.011 0.000 0.259 67 N C -0.933 174.479 175.510 -0.164 0.000 0.983 67 N CA -0.266 52.623 53.050 -0.268 0.000 0.937 67 N CB 0.939 39.490 38.487 0.108 0.000 1.122 67 N HN 0.478 nan 8.380 nan 0.000 0.499 71 D N -0.126 120.451 120.400 0.294 0.000 2.265 71 D HA -0.127 4.506 4.640 -0.011 0.000 0.208 71 D C 1.490 177.845 176.300 0.091 0.000 0.977 71 D CA 1.806 55.881 54.000 0.124 0.000 0.871 71 D CB -0.044 40.764 40.800 0.013 0.000 0.925 71 D HN 0.460 nan 8.370 nan 0.000 0.485 72 S N -0.424 115.341 115.700 0.108 0.000 2.515 72 S HA -0.018 4.445 4.470 -0.011 0.000 0.231 72 S C 1.070 175.702 174.600 0.053 0.000 0.987 72 S CA -0.183 58.060 58.200 0.071 0.000 0.936 72 S CB -0.118 63.127 63.200 0.074 0.000 0.766 72 S HN -0.087 nan 8.310 nan 0.000 0.528 73 S N 2.992 118.727 115.700 0.057 0.000 2.558 73 S HA 0.087 4.550 4.470 -0.011 0.000 0.288 73 S C 1.416 176.020 174.600 0.007 0.000 1.318 73 S CA -0.243 57.975 58.200 0.030 0.000 1.056 73 S CB 0.822 64.040 63.200 0.031 0.000 0.853 73 S HN 0.708 nan 8.310 nan 0.000 0.505 74 K N 1.869 122.264 120.400 -0.008 0.000 2.280 74 K HA -0.139 4.174 4.320 -0.011 0.000 0.202 74 K C 0.075 176.653 176.600 -0.037 0.000 1.047 74 K CA 1.466 57.741 56.287 -0.019 0.000 0.942 74 K CB -0.062 32.423 32.500 -0.024 0.000 0.739 74 K HN 0.487 nan 8.250 nan 0.000 0.457 75 D N 1.131 121.502 120.400 -0.049 0.000 2.339 75 D HA 0.105 4.739 4.640 -0.011 0.000 0.217 75 D C 0.265 176.497 176.300 -0.114 0.000 1.050 75 D CA 0.179 54.131 54.000 -0.080 0.000 0.856 75 D CB 0.477 41.227 40.800 -0.083 0.000 0.922 75 D HN 0.352 nan 8.370 nan 0.000 0.518 76 A N 1.277 124.057 122.820 -0.067 0.000 2.407 76 A HA 0.118 4.432 4.320 -0.011 0.000 0.248 76 A C 0.332 177.859 177.584 -0.096 0.000 1.082 76 A CA -0.257 51.746 52.037 -0.056 0.000 0.785 76 A CB 0.235 19.256 19.000 0.034 0.000 1.020 76 A HN 0.134 nan 8.150 nan 0.000 0.489 77 H N 1.962 121.067 119.070 0.058 0.000 2.871 77 H HA 0.061 4.609 4.556 -0.012 0.000 0.355 77 H C -1.325 173.996 175.328 -0.012 0.000 1.092 77 H CA -0.890 55.174 56.048 0.026 0.000 1.420 77 H CB 0.290 30.073 29.762 0.035 0.000 1.400 77 H HN 0.451 nan 8.280 nan 0.000 0.604 78 P HA -0.083 nan 4.420 nan 0.000 0.218 78 P C 0.344 177.634 177.300 -0.017 0.000 1.149 78 P CA 1.366 64.483 63.100 0.028 0.000 0.817 78 P CB 0.530 32.241 31.700 0.018 0.000 0.785 79 D N -1.101 119.277 120.400 -0.038 0.000 2.823 79 D HA 0.019 4.652 4.640 -0.011 0.000 0.255 79 D C 0.722 176.874 176.300 -0.248 0.000 1.257 79 D CA -0.225 53.692 54.000 -0.138 0.000 0.803 79 D CB 0.041 40.766 40.800 -0.126 0.000 1.384 79 D HN -0.065 nan 8.370 nan 0.000 0.541 80 E N 0.939 120.984 120.200 -0.257 0.000 2.110 80 E HA -0.123 4.220 4.350 -0.011 0.000 0.193 80 E C 1.799 177.867 176.600 -0.887 0.000 0.988 80 E CA 1.470 57.601 56.400 -0.449 0.000 0.804 80 E CB 0.056 29.665 29.700 -0.152 0.000 0.745 80 E HN 0.499 nan 8.360 nan 0.000 0.458 81 G N 1.398 109.538 108.800 -1.099 0.000 2.442 81 G HA2 -0.335 3.619 3.960 -0.011 0.000 0.219 81 G HA3 -0.335 3.619 3.960 -0.011 0.000 0.219 81 G C 1.544 176.077 174.900 -0.612 0.000 1.141 81 G CA 0.996 45.314 45.100 -1.302 0.000 0.763 81 G HN 0.250 nan 8.290 nan 0.000 0.554 82 K N 0.104 120.253 120.400 -0.419 0.000 2.057 82 K HA 0.029 4.342 4.320 -0.011 0.000 0.207 82 K C 2.488 178.901 176.600 -0.311 0.000 1.049 82 K CA 0.857 56.975 56.287 -0.281 0.000 0.931 82 K CB -0.270 32.110 32.500 -0.200 0.000 0.714 82 K HN 0.356 nan 8.250 nan 0.000 0.440 83 L N 0.527 121.494 121.223 -0.426 0.000 2.046 83 L HA -0.172 4.162 4.340 -0.011 0.000 0.208 83 L C 2.426 179.004 176.870 -0.485 0.000 1.077 83 L CA 0.876 55.448 54.840 -0.447 0.000 0.747 83 L CB -0.485 41.197 42.059 -0.628 0.000 0.896 83 L HN 0.035 nan 8.230 nan 0.000 0.432 84 V N -0.508 119.017 119.914 -0.647 0.000 2.307 84 V HA -0.245 3.868 4.120 -0.011 0.000 0.245 84 V C 2.569 178.551 176.094 -0.187 0.000 1.045 84 V CA 2.335 64.380 62.300 -0.425 0.000 1.024 84 V CB -0.694 30.913 31.823 -0.360 0.000 0.651 84 V HN 0.467 nan 8.190 nan 0.000 0.449 85 T N -0.616 113.828 114.554 -0.184 0.000 2.777 85 T HA -0.218 4.125 4.350 -0.011 0.000 0.266 85 T C 1.874 176.530 174.700 -0.073 0.000 1.040 85 T CA 1.377 63.426 62.100 -0.086 0.000 1.141 85 T CB -0.246 68.575 68.868 -0.078 0.000 0.868 85 T HN 0.507 nan 8.240 nan 0.000 0.444 86 Q N 0.410 120.149 119.800 -0.102 0.000 2.369 86 Q HA 0.146 4.479 4.340 -0.011 0.000 0.206 86 Q C 2.338 178.310 176.000 -0.047 0.000 0.963 86 Q CA 0.814 56.576 55.803 -0.069 0.000 0.894 86 Q CB -0.137 28.554 28.738 -0.079 0.000 0.965 86 Q HN 0.511 nan 8.270 nan 0.000 0.475 87 A N 0.570 123.360 122.820 -0.050 0.000 2.238 87 A HA 0.343 4.656 4.320 -0.011 0.000 0.208 87 A C 0.978 178.566 177.584 0.007 0.000 1.177 87 A CA 0.828 52.860 52.037 -0.007 0.000 0.804 87 A CB -0.293 18.723 19.000 0.027 0.000 0.823 87 A HN 0.384 nan 8.150 nan 0.000 0.482 91 Y N 1.039 121.334 120.300 -0.009 0.000 2.364 91 Y HA 0.600 5.142 4.550 -0.012 0.000 0.340 91 Y C -1.248 174.668 175.900 0.028 0.000 0.975 91 Y CA -0.448 57.648 58.100 -0.006 0.000 1.089 91 Y CB 1.382 39.825 38.460 -0.027 0.000 1.192 91 Y HN 0.169 nan 8.280 nan 0.000 0.454 92 V N 7.155 126.783 119.914 -0.478 0.000 2.531 92 V HA 0.257 4.371 4.120 -0.011 0.000 0.301 92 V C -1.555 174.199 176.094 -0.566 0.000 1.034 92 V CA -1.005 61.066 62.300 -0.381 0.000 0.865 92 V CB 1.474 33.193 31.823 -0.174 0.000 0.995 92 V HN 0.643 nan 8.190 nan 0.000 0.424 93 Y N 5.983 125.963 120.300 -0.535 0.000 2.334 93 Y HA 0.707 5.249 4.550 -0.012 0.000 0.336 93 Y C -0.401 175.425 175.900 -0.124 0.000 0.960 93 Y CA -1.508 56.380 58.100 -0.353 0.000 1.164 93 Y CB 1.388 39.730 38.460 -0.197 0.000 1.155 93 Y HN 0.572 nan 8.280 nan 0.000 0.478 94 I N 9.774 130.131 120.570 -0.355 0.000 2.698 94 I HA 0.273 4.436 4.170 -0.011 0.000 0.276 94 I C -2.545 173.334 176.117 -0.397 0.000 1.166 94 I CA -1.952 59.160 61.300 -0.312 0.000 1.101 94 I CB 1.248 39.219 38.000 -0.049 0.000 1.305 94 I HN 0.429 nan 8.210 nan 0.000 0.526 95 P HA 0.092 nan 4.420 nan 0.000 0.271 95 P C -0.435 176.771 177.300 -0.157 0.000 1.226 95 P CA 0.104 62.970 63.100 -0.390 0.000 0.765 95 P CB 1.495 32.942 31.700 -0.421 0.000 0.835 96 V N 3.876 123.747 119.914 -0.072 0.000 2.409 96 V HA 0.177 4.291 4.120 -0.011 0.000 0.291 96 V C 0.320 176.475 176.094 0.101 0.000 1.020 96 V CA -0.558 61.751 62.300 0.015 0.000 0.848 96 V CB 1.505 33.322 31.823 -0.010 0.000 0.990 96 V HN 0.474 nan 8.190 nan 0.000 0.430 97 D N 3.795 124.249 120.400 0.090 0.000 2.339 97 D HA -0.013 4.621 4.640 -0.011 0.000 0.256 97 D C 0.821 177.256 176.300 0.226 0.000 1.214 97 D CA -0.235 53.847 54.000 0.136 0.000 0.877 97 D CB 0.811 41.649 40.800 0.064 0.000 1.111 97 D HN 0.714 nan 8.370 nan 0.000 0.478 98 W N 4.010 125.410 121.300 0.166 0.000 2.342 98 W HA -0.194 4.461 4.660 -0.008 0.000 0.297 98 W C 0.806 177.524 176.519 0.333 0.000 1.213 98 W CA 0.843 58.373 57.345 0.309 0.000 1.251 98 W CB 0.274 29.805 29.460 0.119 0.000 1.136 98 W HN 0.563 nan 8.180 nan 0.000 0.526 99 Q N -0.517 119.381 119.800 0.163 0.000 2.451 99 Q HA -0.095 4.239 4.340 -0.011 0.000 0.206 99 Q C 0.183 176.144 176.000 -0.065 0.000 0.947 99 Q CA 0.561 56.384 55.803 0.033 0.000 0.937 99 Q CB -0.066 28.745 28.738 0.122 0.000 1.025 99 Q HN 0.025 nan 8.270 nan 0.000 0.511 100 N N 0.320 118.962 118.700 -0.098 0.000 2.666 100 N HA 0.121 4.854 4.740 -0.011 0.000 0.253 100 N C -2.935 172.453 175.510 -0.204 0.000 1.621 100 N CA -1.445 51.520 53.050 -0.142 0.000 0.785 100 N CB 0.936 39.385 38.487 -0.065 0.000 1.332 100 N HN -0.102 nan 8.380 nan 0.000 0.514 101 P HA 0.244 nan 4.420 nan 0.000 0.275 101 P C -0.923 176.177 177.300 -0.333 0.000 1.228 101 P CA -0.063 62.776 63.100 -0.435 0.000 0.786 101 P CB 1.519 32.562 31.700 -1.095 0.000 0.927 102 K N 1.022 121.301 120.400 -0.200 0.000 2.385 102 K HA 0.308 4.621 4.320 -0.011 0.000 0.248 102 K C 1.099 177.605 176.600 -0.157 0.000 0.955 102 K CA -0.998 55.194 56.287 -0.158 0.000 0.816 102 K CB 1.907 34.347 32.500 -0.100 0.000 1.250 102 K HN -0.064 nan 8.250 nan 0.000 0.434 103 V N 1.652 121.478 119.914 -0.147 0.000 2.469 103 V HA -0.243 3.870 4.120 -0.011 0.000 0.251 103 V C 1.499 177.504 176.094 -0.148 0.000 1.064 103 V CA 1.896 64.106 62.300 -0.149 0.000 1.066 103 V CB -0.572 31.199 31.823 -0.087 0.000 0.667 103 V HN 0.729 nan 8.190 nan 0.000 0.461 104 E N 0.107 120.249 120.200 -0.098 0.000 2.153 104 E HA -0.175 4.169 4.350 -0.011 0.000 0.194 104 E C 1.900 178.457 176.600 -0.072 0.000 0.988 104 E CA 1.237 57.594 56.400 -0.072 0.000 0.811 104 E CB -0.314 29.360 29.700 -0.044 0.000 0.746 104 E HN 0.620 nan 8.360 nan 0.000 0.466 105 D N -0.247 120.119 120.400 -0.056 0.000 2.117 105 D HA -0.109 4.525 4.640 -0.011 0.000 0.198 105 D C 1.984 178.273 176.300 -0.018 0.000 0.982 105 D CA 0.865 54.890 54.000 0.042 0.000 0.828 105 D CB -0.297 40.612 40.800 0.182 0.000 0.967 105 D HN 0.062 nan 8.370 nan 0.000 0.464 106 V N 1.294 120.987 119.914 -0.368 0.000 2.343 106 V HA -0.220 3.894 4.120 -0.011 0.000 0.247 106 V C 2.258 177.881 176.094 -0.784 0.000 1.051 106 V CA 1.665 63.457 62.300 -0.846 0.000 1.036 106 V CB -0.499 30.749 31.823 -0.960 0.000 0.654 106 V HN 0.178 nan 8.190 nan 0.000 0.451 107 E N 0.151 120.045 120.200 -0.511 0.000 2.150 107 E HA -0.120 4.223 4.350 -0.011 0.000 0.193 107 E C 2.305 178.844 176.600 -0.102 0.000 0.985 107 E CA 1.093 57.292 56.400 -0.334 0.000 0.814 107 E CB -0.300 29.332 29.700 -0.114 0.000 0.752 107 E HN 0.608 nan 8.360 nan 0.000 0.466 108 A N 0.954 123.749 122.820 -0.042 0.000 1.902 108 A HA -0.187 4.127 4.320 -0.011 0.000 0.217 108 A C 1.947 179.600 177.584 0.115 0.000 1.181 108 A CA 1.005 53.069 52.037 0.044 0.000 0.623 108 A CB -0.631 18.398 19.000 0.049 0.000 0.818 108 A HN 0.351 nan 8.150 nan 0.000 0.443 109 F N -0.016 119.939 119.950 0.008 0.000 2.102 109 F HA -0.127 4.394 4.527 -0.011 0.000 0.298 109 F C 1.865 177.782 175.800 0.195 0.000 1.105 109 F CA 1.272 59.337 58.000 0.108 0.000 1.239 109 F CB -0.439 38.697 39.000 0.226 0.000 0.991 109 F HN 0.209 nan 8.300 nan 0.000 0.474 110 F N 0.940 120.781 119.950 -0.182 0.000 2.126 110 F HA -0.123 4.397 4.527 -0.012 0.000 0.299 110 F C 2.697 178.402 175.800 -0.157 0.000 1.096 110 F CA 0.821 58.691 58.000 -0.216 0.000 1.255 110 F CB -1.888 37.035 39.000 -0.130 0.000 0.997 110 F HN 0.124 nan 8.300 nan 0.000 0.479 111 A N -0.043 122.842 122.820 0.107 0.000 1.902 111 A HA 0.159 4.473 4.320 -0.011 0.000 0.217 111 A C 1.854 179.454 177.584 0.026 0.000 1.181 111 A CA 1.031 53.103 52.037 0.058 0.000 0.623 111 A CB -1.194 17.840 19.000 0.056 0.000 0.818 111 A HN 0.240 nan 8.150 nan 0.000 0.443 115 Q N -0.586 119.187 119.800 -0.045 0.000 2.488 115 Q HA 0.075 4.408 4.340 -0.011 0.000 0.211 115 Q C 0.081 175.811 176.000 -0.450 0.000 0.967 115 Q CA 0.928 56.615 55.803 -0.194 0.000 0.926 115 Q CB 0.133 28.746 28.738 -0.209 0.000 0.992 115 Q HN 0.430 nan 8.270 nan 0.000 0.506 116 H N -1.410 117.642 119.070 -0.030 0.000 2.562 116 H HA 0.155 4.705 4.556 -0.010 0.000 0.249 116 H C -0.904 174.412 175.328 -0.019 0.000 1.195 116 H CA -0.365 55.670 56.048 -0.021 0.000 0.938 116 H CB 0.473 30.221 29.762 -0.024 0.000 1.891 116 H HN -0.205 nan 8.280 nan 0.000 0.595 117 K N 0.096 120.515 120.400 0.032 0.000 2.436 117 K HA 0.310 4.623 4.320 -0.011 0.000 0.275 117 K C 1.410 178.033 176.600 0.038 0.000 0.999 117 K CA 0.598 56.906 56.287 0.034 0.000 0.980 117 K CB 0.469 32.977 32.500 0.013 0.000 0.919 117 K HN 0.878 nan 8.250 nan 0.000 0.484 118 G N 0.642 109.468 108.800 0.042 0.000 2.179 118 G HA2 -0.232 3.721 3.960 -0.011 0.000 0.260 118 G HA3 -0.232 3.721 3.960 -0.011 0.000 0.260 118 G C 0.071 174.999 174.900 0.047 0.000 0.977 118 G CA 0.296 45.420 45.100 0.039 0.000 0.641 118 G HN 0.472 nan 8.290 nan 0.000 0.533 119 K N 0.890 121.328 120.400 0.063 0.000 2.095 119 K HA 0.478 4.792 4.320 -0.011 0.000 0.252 119 K C -0.568 176.066 176.600 0.056 0.000 0.977 119 K CA -0.706 55.622 56.287 0.068 0.000 0.900 119 K CB 0.843 33.404 32.500 0.103 0.000 1.060 119 K HN 0.184 nan 8.250 nan 0.000 0.449 120 D N 0.690 121.121 120.400 0.052 0.000 2.317 120 D HA 0.197 4.830 4.640 -0.011 0.000 0.252 120 D C -0.665 175.664 176.300 0.048 0.000 1.174 120 D CA 0.001 54.030 54.000 0.049 0.000 0.866 120 D CB 0.837 41.666 40.800 0.048 0.000 1.127 120 D HN -0.037 nan 8.370 nan 0.000 0.467 121 V N 3.233 123.176 119.914 0.047 0.000 2.628 121 V HA 0.416 4.530 4.120 -0.011 0.000 0.306 121 V C -0.574 175.568 176.094 0.080 0.000 1.045 121 V CA -0.986 61.340 62.300 0.045 0.000 0.905 121 V CB 1.816 33.647 31.823 0.014 0.000 0.997 121 V HN 0.339 nan 8.190 nan 0.000 0.436 122 L N 5.334 126.620 121.223 0.105 0.000 2.313 122 L HA 0.739 5.072 4.340 -0.011 0.000 0.283 122 L C -0.583 176.391 176.870 0.174 0.000 1.013 122 L CA -0.100 54.825 54.840 0.142 0.000 0.816 122 L CB 1.698 43.854 42.059 0.161 0.000 1.236 122 L HN 0.505 nan 8.230 nan 0.000 0.419 123 V N 6.245 126.259 119.914 0.167 0.000 2.398 123 V HA 0.677 4.790 4.120 -0.011 0.000 0.286 123 V C -0.797 175.372 176.094 0.125 0.000 1.026 123 V CA -0.028 62.347 62.300 0.126 0.000 0.868 123 V CB 1.188 33.070 31.823 0.099 0.000 0.982 123 V HN 1.117 nan 8.190 nan 0.000 0.443 124 H N 4.771 123.866 119.070 0.042 0.000 2.977 124 H HA 0.876 5.426 4.556 -0.010 0.000 0.350 124 H C -0.116 175.219 175.328 0.012 0.000 1.238 124 H CA -0.111 55.957 56.048 0.033 0.000 1.124 124 H CB 1.516 31.323 29.762 0.075 0.000 1.866 124 H HN 0.844 nan 8.280 nan 0.000 0.550 125 C N 0.034 119.399 119.300 0.108 0.000 4.181 125 C HA 0.482 4.936 4.460 -0.011 0.000 0.301 125 C C 1.287 176.388 174.990 0.185 0.000 4.923 125 C CA -0.140 58.909 59.018 0.052 0.000 1.620 125 C CB -0.100 27.608 27.740 -0.054 0.000 5.750 125 C HN 0.800 nan 8.230 nan 0.000 0.517 126 L N 1.272 122.516 121.223 0.035 0.000 2.200 126 L HA 0.560 4.894 4.340 -0.011 0.000 0.200 126 L C 1.688 178.540 176.870 -0.030 0.000 1.072 126 L CA 2.544 57.380 54.840 -0.006 0.000 0.787 126 L CB -0.397 41.610 42.059 -0.087 0.000 0.957 126 L HN 0.910 nan 8.230 nan 0.000 0.459 127 A N -1.381 121.413 122.820 -0.044 0.000 2.592 127 A HA 0.312 4.625 4.320 -0.011 0.000 0.290 127 A C 0.647 178.206 177.584 -0.043 0.000 0.998 127 A CA 0.406 52.422 52.037 -0.033 0.000 0.983 127 A CB -0.440 18.544 19.000 -0.027 0.000 1.240 127 A HN 0.429 nan 8.150 nan 0.000 0.535 128 N N -2.210 116.468 118.700 -0.038 0.000 2.878 128 N HA -0.253 4.480 4.740 -0.011 0.000 0.247 128 N C 0.175 175.614 175.510 -0.117 0.000 1.021 128 N CA 1.856 54.869 53.050 -0.063 0.000 0.873 128 N CB -2.071 36.367 38.487 -0.081 0.000 1.128 128 N HN 0.564 nan 8.380 nan 0.000 0.571 129 Y N 0.291 120.412 120.300 -0.299 0.000 2.138 129 Y HA 0.144 4.688 4.550 -0.011 0.000 0.286 129 Y C 2.435 178.340 175.900 0.008 0.000 1.115 129 Y CA 1.719 59.548 58.100 -0.452 0.000 1.105 129 Y CB -0.386 37.437 38.460 -1.063 0.000 1.004 129 Y HN 0.059 nan 8.280 nan 0.000 0.494 130 R N -0.039 120.503 120.500 0.069 0.000 2.083 130 R HA -0.204 4.129 4.340 -0.011 0.000 0.237 130 R C 2.443 178.717 176.300 -0.044 0.000 1.137 130 R CA 1.448 57.542 56.100 -0.010 0.000 0.951 130 R CB -0.735 29.518 30.300 -0.077 0.000 0.851 130 R HN 0.359 nan 8.270 nan 0.000 0.434 131 A N 0.840 123.624 122.820 -0.060 0.000 1.898 131 A HA -0.183 4.131 4.320 -0.011 0.000 0.216 131 A C 2.228 179.861 177.584 0.082 0.000 1.181 131 A CA 1.896 53.890 52.037 -0.072 0.000 0.620 131 A CB -0.582 18.398 19.000 -0.033 0.000 0.819 131 A HN 0.465 nan 8.150 nan 0.000 0.442 132 S N 0.105 115.902 115.700 0.162 0.000 2.383 132 S HA 0.089 4.552 4.470 -0.011 0.000 0.227 132 S C 2.085 176.860 174.600 0.291 0.000 1.026 132 S CA 1.220 59.552 58.200 0.221 0.000 0.981 132 S CB -0.613 62.711 63.200 0.207 0.000 0.818 132 S HN 0.847 nan 8.310 nan 0.000 0.472 133 A N 1.152 124.184 122.820 0.353 0.000 1.902 133 A HA 0.132 4.446 4.320 -0.011 0.000 0.217 133 A C 1.903 179.783 177.584 0.494 0.000 1.181 133 A CA 1.284 53.516 52.037 0.325 0.000 0.623 133 A CB -0.996 18.213 19.000 0.349 0.000 0.818 133 A HN 0.498 nan 8.150 nan 0.000 0.443 134 F N 0.172 120.209 119.950 0.146 0.000 2.146 134 F HA -0.017 4.503 4.527 -0.011 0.000 0.298 134 F C 2.810 178.740 175.800 0.218 0.000 1.096 134 F CA 0.347 58.366 58.000 0.033 0.000 1.275 134 F CB -0.963 37.747 39.000 -0.483 0.000 1.008 134 F HN 0.264 nan 8.300 nan 0.000 0.480 135 A N -0.761 122.280 122.820 0.368 0.000 1.908 135 A HA -0.282 4.031 4.320 -0.011 0.000 0.218 135 A C 2.147 179.978 177.584 0.411 0.000 1.181 135 A CA 1.708 54.003 52.037 0.430 0.000 0.627 135 A CB -1.594 17.589 19.000 0.304 0.000 0.818 135 A HN 0.467 nan 8.150 nan 0.000 0.445 136 Y N 0.604 121.055 120.300 0.252 0.000 2.081 136 Y HA -0.228 4.315 4.550 -0.012 0.000 0.280 136 Y C 1.966 177.985 175.900 0.198 0.000 1.163 136 Y CA 2.118 60.324 58.100 0.177 0.000 1.135 136 Y CB -0.413 38.107 38.460 0.100 0.000 0.970 136 Y HN 0.218 nan 8.280 nan 0.000 0.498 137 L N -1.130 120.217 121.223 0.206 0.000 2.083 137 L HA -0.224 4.110 4.340 -0.011 0.000 0.209 137 L C 2.363 179.349 176.870 0.194 0.000 1.083 137 L CA 1.692 56.632 54.840 0.165 0.000 0.752 137 L CB -0.838 41.393 42.059 0.286 0.000 0.899 137 L HN 0.371 nan 8.230 nan 0.000 0.433 138 Y N 0.803 121.247 120.300 0.240 0.000 2.200 138 Y HA -0.241 4.302 4.550 -0.012 0.000 0.290 138 Y C 2.628 178.390 175.900 -0.230 0.000 1.137 138 Y CA 1.506 59.547 58.100 -0.098 0.000 1.163 138 Y CB -0.150 38.418 38.460 0.179 0.000 0.988 138 Y HN 0.159 nan 8.280 nan 0.000 0.518 139 Q N -0.324 119.397 119.800 -0.133 0.000 2.119 139 Q HA -0.156 4.178 4.340 -0.011 0.000 0.201 139 Q C 2.196 177.991 176.000 -0.342 0.000 0.972 139 Q CA 1.426 57.069 55.803 -0.267 0.000 0.847 139 Q CB -0.265 28.433 28.738 -0.066 0.000 0.903 139 Q HN 0.516 nan 8.270 nan 0.000 0.433 140 L N 1.646 122.639 121.223 -0.384 0.000 1.989 140 L HA -0.224 4.110 4.340 -0.011 0.000 0.211 140 L C 2.322 179.046 176.870 -0.244 0.000 1.071 140 L CA 1.842 56.485 54.840 -0.329 0.000 0.749 140 L CB -0.422 41.403 42.059 -0.390 0.000 0.890 140 L HN 0.015 nan 8.230 nan 0.000 0.431 141 K N -0.767 119.433 120.400 -0.334 0.000 2.152 141 K HA -0.186 4.127 4.320 -0.011 0.000 0.206 141 K C 1.771 178.141 176.600 -0.385 0.000 1.048 141 K CA 1.373 57.442 56.287 -0.363 0.000 0.933 141 K CB -0.133 31.868 32.500 -0.831 0.000 0.721 141 K HN 0.482 nan 8.250 nan 0.000 0.447 142 Q N -0.477 119.002 119.800 -0.534 0.000 2.482 142 Q HA 0.028 4.361 4.340 -0.011 0.000 0.209 142 Q C 0.745 176.590 176.000 -0.257 0.000 0.961 142 Q CA 0.826 56.356 55.803 -0.455 0.000 0.945 142 Q CB 0.140 28.504 28.738 -0.624 0.000 1.012 142 Q HN 0.606 nan 8.270 nan 0.000 0.515 143 G N 1.363 110.047 108.800 -0.193 0.000 2.160 143 G HA2 -0.339 3.614 3.960 -0.011 0.000 0.251 143 G HA3 -0.339 3.614 3.960 -0.011 0.000 0.251 143 G C 0.586 175.426 174.900 -0.099 0.000 1.008 143 G CA 0.593 45.628 45.100 -0.109 0.000 0.724 143 G HN 0.451 nan 8.290 nan 0.000 0.514 144 Q N -0.603 119.120 119.800 -0.129 0.000 2.403 144 Q HA 0.152 4.485 4.340 -0.011 0.000 0.203 144 Q C 1.263 177.231 176.000 -0.054 0.000 0.932 144 Q CA 0.257 56.008 55.803 -0.087 0.000 0.945 144 Q CB 0.246 28.928 28.738 -0.093 0.000 1.045 144 Q HN 0.550 nan 8.270 nan 0.000 0.511 145 N N 1.174 119.839 118.700 -0.059 0.000 2.714 145 N HA -0.100 4.634 4.740 -0.011 0.000 0.253 145 N C -2.645 172.870 175.510 0.007 0.000 1.024 145 N CA 0.182 53.219 53.050 -0.022 0.000 0.726 145 N CB -0.252 38.234 38.487 -0.002 0.000 0.908 145 N HN 0.204 nan 8.380 nan 0.000 0.542 146 P HA 0.118 nan 4.420 nan 0.000 0.271 146 P C 0.124 177.540 177.300 0.194 0.000 1.218 146 P CA -0.157 62.989 63.100 0.076 0.000 0.780 146 P CB 0.642 32.360 31.700 0.031 0.000 0.901 150 Q N 0.733 120.556 119.800 0.040 0.000 2.123 150 Q HA 0.003 4.337 4.340 -0.011 0.000 0.199 150 Q C 0.739 176.782 176.000 0.071 0.000 0.966 150 Q CA 1.767 57.602 55.803 0.053 0.000 0.845 150 Q CB -0.031 28.744 28.738 0.061 0.000 0.907 150 Q HN 0.595 nan 8.270 nan 0.000 0.439 154 P HA 0.004 nan 4.420 nan 0.000 0.220 154 P C 0.434 177.402 177.300 -0.553 0.000 1.148 154 P CA 1.025 63.774 63.100 -0.584 0.000 0.803 154 P CB -0.199 30.788 31.700 -1.189 0.000 0.782 155 W N -1.120 119.978 121.300 -0.337 0.000 2.905 155 W HA 0.061 4.715 4.660 -0.011 0.000 0.251 155 W C 0.900 177.430 176.519 0.018 0.000 1.305 155 W CA -0.231 57.079 57.345 -0.058 0.000 1.465 155 W CB -1.225 28.225 29.460 -0.017 0.000 1.122 155 W HN -0.154 nan 8.180 nan 0.000 0.659 160 A N 0.102 122.894 122.820 -0.048 0.000 2.272 160 A HA 0.838 5.151 4.320 -0.011 0.000 0.275 160 A C 0.090 177.467 177.584 -0.345 0.000 1.096 160 A CA -0.273 51.610 52.037 -0.256 0.000 0.822 160 A CB 0.239 18.961 19.000 -0.463 0.000 1.088 160 A HN 0.831 nan 8.150 nan 0.000 0.495 161 I N -0.183 120.180 120.570 -0.344 0.000 2.359 161 I HA 0.305 4.469 4.170 -0.011 0.000 0.294 161 I C -1.447 174.473 176.117 -0.328 0.000 0.987 161 I CA -0.213 60.957 61.300 -0.217 0.000 1.225 161 I CB 1.119 39.083 38.000 -0.060 0.000 1.366 161 I HN 0.527 nan 8.210 nan 0.000 0.466 162 Y N 6.457 126.892 120.300 0.226 0.000 2.712 162 Y HA 0.322 4.865 4.550 -0.012 0.000 0.328 162 Y C -1.940 174.074 175.900 0.190 0.000 0.995 162 Y CA -2.228 56.025 58.100 0.254 0.000 1.283 162 Y CB 0.561 39.267 38.460 0.409 0.000 1.092 162 Y HN 0.427 nan 8.280 nan 0.000 0.519 163 P HA -0.184 nan 4.420 nan 0.000 0.215 163 P C 1.220 178.563 177.300 0.072 0.000 1.153 163 P CA 1.757 64.923 63.100 0.110 0.000 0.853 163 P CB 0.443 32.179 31.700 0.060 0.000 0.788 164 K N -1.997 118.420 120.400 0.030 0.000 2.148 164 K HA -0.121 4.193 4.320 -0.011 0.000 0.204 164 K C 2.103 178.573 176.600 -0.216 0.000 1.050 164 K CA 1.327 57.536 56.287 -0.130 0.000 0.942 164 K CB -0.516 31.843 32.500 -0.236 0.000 0.724 164 K HN 0.231 nan 8.250 nan 0.000 0.446 165 W N 1.909 123.178 121.300 -0.051 0.000 2.418 165 W HA -0.080 4.576 4.660 -0.007 0.000 0.292 165 W C 2.519 179.009 176.519 -0.050 0.000 1.213 165 W CA 0.811 58.122 57.345 -0.055 0.000 1.283 165 W CB -0.209 29.244 29.460 -0.013 0.000 1.119 165 W HN 0.198 nan 8.180 nan 0.000 0.542 166 Q N 0.514 120.433 119.800 0.199 0.000 2.061 166 Q HA -0.232 4.102 4.340 -0.011 0.000 0.204 166 Q C 2.275 178.295 176.000 0.034 0.000 0.984 166 Q CA 2.222 58.084 55.803 0.098 0.000 0.846 166 Q CB -0.407 28.393 28.738 0.102 0.000 0.902 166 Q HN 0.223 nan 8.270 nan 0.000 0.421 167 A N 0.631 123.454 122.820 0.006 0.000 1.898 167 A HA -0.160 4.153 4.320 -0.011 0.000 0.216 167 A C 1.984 179.536 177.584 -0.053 0.000 1.181 167 A CA 1.255 53.275 52.037 -0.029 0.000 0.620 167 A CB -0.709 18.262 19.000 -0.047 0.000 0.819 167 A HN 0.484 nan 8.150 nan 0.000 0.442 168 L N -0.311 120.853 121.223 -0.100 0.000 2.017 168 L HA -0.099 4.234 4.340 -0.011 0.000 0.208 168 L C 2.289 179.134 176.870 -0.043 0.000 1.073 168 L CA 1.702 56.466 54.840 -0.126 0.000 0.745 168 L CB -0.450 41.446 42.059 -0.272 0.000 0.894 168 L HN 0.385 nan 8.230 nan 0.000 0.432 169 L N -1.257 119.970 121.223 0.008 0.000 2.083 169 L HA -0.202 4.131 4.340 -0.011 0.000 0.209 169 L C 2.325 179.228 176.870 0.055 0.000 1.083 169 L CA 1.697 56.570 54.840 0.054 0.000 0.752 169 L CB -0.916 41.159 42.059 0.027 0.000 0.899 169 L HN 0.281 nan 8.230 nan 0.000 0.433 170 T N -1.154 113.415 114.554 0.025 0.000 2.737 170 T HA -0.235 4.109 4.350 -0.011 0.000 0.265 170 T C 1.773 176.484 174.700 0.018 0.000 1.038 170 T CA 1.531 63.644 62.100 0.022 0.000 1.144 170 T CB -0.100 68.772 68.868 0.006 0.000 0.866 170 T HN 0.375 nan 8.240 nan 0.000 0.434 171 E N 0.438 120.639 120.200 0.002 0.000 2.051 171 E HA -0.124 4.220 4.350 -0.011 0.000 0.192 171 E C 2.214 178.829 176.600 0.024 0.000 0.991 171 E CA 1.069 57.464 56.400 -0.007 0.000 0.799 171 E CB -0.064 29.618 29.700 -0.030 0.000 0.748 171 E HN 0.241 nan 8.360 nan 0.000 0.449 172 V N 0.607 120.555 119.914 0.057 0.000 2.358 172 V HA -0.210 3.903 4.120 -0.011 0.000 0.246 172 V C 2.369 178.592 176.094 0.214 0.000 1.047 172 V CA 1.820 64.219 62.300 0.165 0.000 1.035 172 V CB -0.385 31.511 31.823 0.120 0.000 0.658 172 V HN 0.237 nan 8.190 nan 0.000 0.452 173 S N 0.323 116.111 115.700 0.147 0.000 2.399 173 S HA -0.154 4.310 4.470 -0.011 0.000 0.231 173 S C 2.216 176.845 174.600 0.048 0.000 1.022 173 S CA 1.349 59.625 58.200 0.126 0.000 0.983 173 S CB -0.432 62.847 63.200 0.131 0.000 0.803 173 S HN 0.655 nan 8.310 nan 0.000 0.480 174 A N 1.619 124.448 122.820 0.014 0.000 1.902 174 A HA -0.121 4.193 4.320 -0.011 0.000 0.217 174 A C 2.037 179.558 177.584 -0.105 0.000 1.181 174 A CA 1.796 53.806 52.037 -0.046 0.000 0.623 174 A CB -0.444 18.531 19.000 -0.042 0.000 0.818 174 A HN 0.476 nan 8.150 nan 0.000 0.443 175 K N -2.078 118.256 120.400 -0.111 0.000 2.062 175 K HA -0.096 4.217 4.320 -0.011 0.000 0.205 175 K C 1.353 177.730 176.600 -0.373 0.000 1.051 175 K CA 1.530 57.645 56.287 -0.288 0.000 0.941 175 K CB -0.204 32.049 32.500 -0.412 0.000 0.719 175 K HN 0.530 nan 8.250 nan 0.000 0.440 176 Y N -0.239 120.065 120.300 0.007 0.000 2.458 176 Y HA 0.293 4.837 4.550 -0.010 0.000 0.254 176 Y C 0.951 176.846 175.900 -0.009 0.000 1.120 176 Y CA -0.152 57.977 58.100 0.048 0.000 1.282 176 Y CB 0.610 39.130 38.460 0.100 0.000 1.109 176 Y HN 0.017 nan 8.280 nan 0.000 0.526 177 G N 0.538 109.333 108.800 -0.008 0.000 2.364 177 G HA2 0.357 4.310 3.960 -0.011 0.000 0.267 177 G HA3 0.357 4.310 3.960 -0.011 0.000 0.267 177 G C -0.487 174.236 174.900 -0.295 0.000 1.233 177 G CA 0.091 45.149 45.100 -0.069 0.000 0.885 177 G HN 0.261 nan 8.290 nan 0.000 0.490 178 H N 0.000 119.067 119.070 -0.005 0.000 2.539 178 H HA 0.000 4.549 4.556 -0.011 0.000 0.296 178 H CA 0.000 56.040 56.048 -0.013 0.000 1.023 178 H CB 0.000 29.751 29.762 -0.019 0.000 1.292 178 H HN 0.000 nan 8.280 nan 0.000 0.496