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 2gqq_1_A DATA FIRST_RESID 12 DATA SEQUENCE LDRIDRNILN ELQKDGRISN VELSKRVGLS PTPCLERVRR LERQGFIQGY DATA SEQUENCE TALLNPHYLD ASLLVFVEIT LNRGAPDVFE QFNTAVQKLE EIQECHLVSG DATA SEQUENCE DFDYLLKTRV PDMSAYRKLL GETLLRLPGV NDTRTYVVME EVKQSNRLVI DATA SEQUENCE KTR 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 12 L HA 0.000 nan 4.340 nan 0.000 0.249 12 L C 0.000 176.903 176.870 0.056 0.000 1.165 12 L CA 0.000 54.953 54.840 0.189 0.000 0.813 12 L CB 0.000 42.151 42.059 0.153 0.000 0.961 13 D N 0.716 121.106 120.400 -0.015 0.000 2.539 13 D HA 0.630 5.270 4.640 -0.000 0.000 0.276 13 D C 1.042 177.335 176.300 -0.012 0.000 1.206 13 D CA 0.223 54.203 54.000 -0.034 0.000 1.081 13 D CB 1.540 42.288 40.800 -0.087 0.000 1.142 13 D HN 0.459 nan 8.370 nan 0.000 0.595 14 R N -0.098 120.393 120.500 -0.016 0.000 2.040 14 R HA 0.073 4.412 4.340 -0.000 0.000 0.209 14 R C 1.977 178.271 176.300 -0.010 0.000 1.281 14 R CA 0.505 56.602 56.100 -0.005 0.000 1.064 14 R CB -1.618 28.680 30.300 -0.003 0.000 0.950 14 R HN 0.424 nan 8.270 nan 0.000 0.462 15 I N 2.363 122.924 120.570 -0.016 0.000 2.315 15 I HA -0.219 3.951 4.170 -0.000 0.000 0.251 15 I C 0.847 176.949 176.117 -0.024 0.000 1.125 15 I CA 1.890 63.180 61.300 -0.016 0.000 1.392 15 I CB -0.179 37.810 38.000 -0.018 0.000 1.065 15 I HN 0.466 nan 8.210 nan 0.000 0.424 16 D N 0.248 120.621 120.400 -0.045 0.000 2.218 16 D HA -0.159 4.481 4.640 -0.000 0.000 0.204 16 D C 2.304 178.583 176.300 -0.035 0.000 0.976 16 D CA 0.942 54.901 54.000 -0.068 0.000 0.853 16 D CB -0.215 40.495 40.800 -0.150 0.000 0.939 16 D HN 0.427 nan 8.370 nan 0.000 0.481 17 R N 0.292 120.786 120.500 -0.011 0.000 2.070 17 R HA -0.077 4.263 4.340 -0.000 0.000 0.233 17 R C 1.906 178.216 176.300 0.017 0.000 1.137 17 R CA 1.262 57.373 56.100 0.017 0.000 0.945 17 R CB -0.378 29.937 30.300 0.024 0.000 0.845 17 R HN 0.178 nan 8.270 nan 0.000 0.430 18 N N 0.562 119.267 118.700 0.010 0.000 2.149 18 N HA -0.128 4.612 4.740 -0.000 0.000 0.188 18 N C 1.689 177.208 175.510 0.015 0.000 1.019 18 N CA 1.022 54.080 53.050 0.012 0.000 0.857 18 N CB -0.139 38.352 38.487 0.008 0.000 0.997 18 N HN 0.104 nan 8.380 nan 0.000 0.426 19 I N 0.825 121.400 120.570 0.009 0.000 2.099 19 I HA -0.254 3.916 4.170 -0.000 0.000 0.239 19 I C 2.073 178.209 176.117 0.031 0.000 1.066 19 I CA 1.218 62.527 61.300 0.015 0.000 1.324 19 I CB -1.194 36.806 38.000 -0.000 0.000 1.037 19 I HN 0.168 nan 8.210 nan 0.000 0.401 20 L N 0.345 121.585 121.223 0.029 0.000 1.971 20 L HA -0.296 4.044 4.340 -0.000 0.000 0.215 20 L C 2.408 179.301 176.870 0.039 0.000 1.072 20 L CA 2.130 56.994 54.840 0.041 0.000 0.758 20 L CB -0.913 41.178 42.059 0.053 0.000 0.889 20 L HN 0.407 nan 8.230 nan 0.000 0.433 21 N N -0.604 118.116 118.700 0.033 0.000 2.137 21 N HA -0.233 4.507 4.740 -0.000 0.000 0.190 21 N C 1.821 177.350 175.510 0.032 0.000 1.017 21 N CA 1.109 54.177 53.050 0.030 0.000 0.859 21 N CB 0.173 38.675 38.487 0.025 0.000 1.002 21 N HN 0.323 nan 8.380 nan 0.000 0.428 22 E N 0.624 120.845 120.200 0.034 0.000 2.047 22 E HA -0.145 4.205 4.350 -0.000 0.000 0.191 22 E C 2.157 178.789 176.600 0.052 0.000 0.987 22 E CA 0.650 57.072 56.400 0.037 0.000 0.799 22 E CB -0.343 29.377 29.700 0.032 0.000 0.752 22 E HN 0.342 nan 8.360 nan 0.000 0.449 23 L N 1.513 122.778 121.223 0.070 0.000 2.079 23 L HA -0.242 4.098 4.340 -0.000 0.000 0.210 23 L C 2.616 179.545 176.870 0.098 0.000 1.081 23 L CA 1.860 56.768 54.840 0.114 0.000 0.752 23 L CB -0.792 41.366 42.059 0.166 0.000 0.896 23 L HN 0.253 nan 8.230 nan 0.000 0.433 24 Q N -0.873 118.962 119.800 0.059 0.000 2.187 24 Q HA -0.111 4.229 4.340 -0.000 0.000 0.199 24 Q C 2.129 178.155 176.000 0.043 0.000 0.957 24 Q CA 1.475 57.303 55.803 0.042 0.000 0.857 24 Q CB -0.488 28.263 28.738 0.021 0.000 0.929 24 Q HN 0.381 nan 8.270 nan 0.000 0.453 25 K N 1.139 121.562 120.400 0.040 0.000 2.362 25 K HA -0.063 4.257 4.320 -0.000 0.000 0.200 25 K C 0.337 176.960 176.600 0.038 0.000 1.046 25 K CA 1.434 57.741 56.287 0.034 0.000 0.952 25 K CB -0.092 32.425 32.500 0.029 0.000 0.753 25 K HN 0.501 nan 8.250 nan 0.000 0.466 26 D N -2.455 117.976 120.400 0.050 0.000 2.266 26 D HA 0.195 4.835 4.640 -0.000 0.000 0.218 26 D C 0.895 177.240 176.300 0.075 0.000 1.311 26 D CA 0.352 54.383 54.000 0.053 0.000 0.918 26 D CB 0.327 41.151 40.800 0.039 0.000 1.530 26 D HN -0.004 nan 8.370 nan 0.000 0.514 27 G N 1.954 110.813 108.800 0.099 0.000 2.402 27 G HA2 0.016 3.976 3.960 -0.000 0.000 0.216 27 G HA3 0.016 3.976 3.960 -0.000 0.000 0.216 27 G C 1.119 176.065 174.900 0.076 0.000 1.162 27 G CA 0.725 45.919 45.100 0.156 0.000 0.777 27 G HN 0.618 nan 8.290 nan 0.000 0.539 28 R N -0.080 120.446 120.500 0.044 0.000 3.206 28 R HA 0.613 4.953 4.340 -0.000 0.000 0.209 28 R C 0.005 176.306 176.300 0.001 0.000 1.632 28 R CA 0.586 56.691 56.100 0.007 0.000 1.234 28 R CB -1.719 28.588 30.300 0.012 0.000 1.270 28 R HN 1.004 nan 8.270 nan 0.000 0.665 29 I N -0.347 120.216 120.570 -0.012 0.000 2.608 29 I HA 0.779 4.949 4.170 -0.000 0.000 0.295 29 I C 0.570 176.671 176.117 -0.027 0.000 1.049 29 I CA -0.793 60.502 61.300 -0.009 0.000 1.063 29 I CB 1.813 39.818 38.000 0.009 0.000 1.248 29 I HN 0.616 nan 8.210 nan 0.000 0.424 30 S N 2.456 118.144 115.700 -0.020 0.000 2.600 30 S HA 0.155 4.625 4.470 -0.000 0.000 0.265 30 S C 1.760 176.346 174.600 -0.023 0.000 1.325 30 S CA 0.210 58.395 58.200 -0.025 0.000 1.002 30 S CB 0.538 63.728 63.200 -0.017 0.000 0.921 30 S HN 1.172 nan 8.310 nan 0.000 0.554 31 N N 2.846 121.530 118.700 -0.026 0.000 2.036 31 N HA -0.161 4.579 4.740 -0.000 0.000 0.195 31 N C 1.880 177.383 175.510 -0.012 0.000 1.037 31 N CA 2.010 55.047 53.050 -0.021 0.000 0.855 31 N CB -1.229 37.245 38.487 -0.021 0.000 1.033 31 N HN 0.426 nan 8.380 nan 0.000 0.423 32 V N 1.192 121.100 119.914 -0.010 0.000 2.358 32 V HA -0.174 3.946 4.120 -0.000 0.000 0.246 32 V C 2.530 178.622 176.094 -0.004 0.000 1.047 32 V CA 2.233 64.529 62.300 -0.007 0.000 1.035 32 V CB -0.642 31.178 31.823 -0.006 0.000 0.658 32 V HN 0.248 nan 8.190 nan 0.000 0.452 33 E N 0.202 120.400 120.200 -0.004 0.000 2.150 33 E HA -0.110 4.240 4.350 -0.000 0.000 0.193 33 E C 2.059 178.660 176.600 0.003 0.000 0.985 33 E CA 1.802 58.202 56.400 -0.000 0.000 0.814 33 E CB -0.496 29.204 29.700 -0.000 0.000 0.752 33 E HN 0.623 nan 8.360 nan 0.000 0.466 34 L N -0.086 121.138 121.223 0.002 0.000 2.275 34 L HA 0.075 4.415 4.340 -0.000 0.000 0.215 34 L C 1.879 178.754 176.870 0.008 0.000 1.119 34 L CA 1.898 56.743 54.840 0.009 0.000 0.790 34 L CB -1.108 40.955 42.059 0.006 0.000 0.919 34 L HN 0.329 nan 8.230 nan 0.000 0.443 35 S N -2.961 112.741 115.700 0.003 0.000 2.558 35 S HA 0.557 5.027 4.470 -0.000 0.000 0.238 35 S C 0.872 175.473 174.600 0.001 0.000 1.183 35 S CA 0.390 58.590 58.200 0.001 0.000 1.185 35 S CB 0.411 63.610 63.200 -0.002 0.000 1.003 35 S HN 0.823 nan 8.310 nan 0.000 0.478 36 K N 1.545 121.946 120.400 0.003 0.000 2.214 36 K HA 0.486 4.806 4.320 -0.000 0.000 0.210 36 K C 2.035 178.637 176.600 0.003 0.000 1.036 36 K CA 0.682 56.970 56.287 0.002 0.000 0.958 36 K CB -1.212 31.290 32.500 0.002 0.000 0.973 36 K HN 0.514 nan 8.250 nan 0.000 0.466 37 R N 1.594 122.097 120.500 0.005 0.000 2.356 37 R HA 0.416 4.756 4.340 -0.000 0.000 0.234 37 R C 2.056 178.359 176.300 0.006 0.000 0.929 37 R CA 0.938 57.041 56.100 0.005 0.000 1.084 37 R CB -1.163 29.142 30.300 0.007 0.000 1.105 37 R HN 0.720 nan 8.270 nan 0.000 0.515 38 V N -4.170 115.747 119.914 0.005 0.000 2.878 38 V HA 0.441 4.560 4.120 -0.000 0.000 0.250 38 V C 1.443 177.538 176.094 0.002 0.000 1.075 38 V CA 0.779 63.081 62.300 0.004 0.000 1.096 38 V CB 0.037 31.863 31.823 0.004 0.000 0.724 38 V HN 1.037 nan 8.190 nan 0.000 0.467 39 G N -0.568 108.232 108.800 0.001 0.000 2.427 39 G HA2 0.353 4.313 3.960 -0.000 0.000 0.193 39 G HA3 0.353 4.313 3.960 -0.000 0.000 0.193 39 G C -0.620 174.279 174.900 -0.002 0.000 1.086 39 G CA 0.172 45.272 45.100 -0.000 0.000 0.818 39 G HN 1.623 nan 8.290 nan 0.000 0.490 40 L N -2.166 119.056 121.223 -0.002 0.000 2.502 40 L HA 1.106 5.446 4.340 -0.000 0.000 0.253 40 L C 0.514 177.382 176.870 -0.003 0.000 1.070 40 L CA -0.156 54.681 54.840 -0.004 0.000 0.871 40 L CB 0.975 43.031 42.059 -0.005 0.000 1.487 40 L HN 1.925 nan 8.230 nan 0.000 0.408 41 S N -0.330 115.368 115.700 -0.004 0.000 2.565 41 S HA 0.790 5.260 4.470 -0.000 0.000 0.290 41 S C -1.270 173.327 174.600 -0.005 0.000 1.150 41 S CA -1.193 57.005 58.200 -0.004 0.000 1.058 41 S CB 0.797 63.995 63.200 -0.004 0.000 1.032 41 S HN 0.681 nan 8.310 nan 0.000 0.510 42 P HA -0.205 nan 4.420 nan 0.000 0.207 42 P C 1.985 179.281 177.300 -0.006 0.000 0.954 42 P CA 3.222 66.319 63.100 -0.005 0.000 0.990 42 P CB -0.226 31.471 31.700 -0.005 0.000 0.721 43 T N -1.377 113.173 114.554 -0.006 0.000 2.699 43 T HA -0.149 4.200 4.350 -0.000 0.000 0.268 43 T C -0.173 174.523 174.700 -0.007 0.000 1.036 43 T CA 2.927 65.023 62.100 -0.006 0.000 1.147 43 T CB -2.421 66.444 68.868 -0.006 0.000 0.862 43 T HN 0.179 nan 8.240 nan 0.000 0.446 44 P HA -0.012 nan 4.420 nan 0.000 0.217 44 P C 0.546 177.840 177.300 -0.009 0.000 1.158 44 P CA 0.859 63.955 63.100 -0.007 0.000 0.887 44 P CB 0.048 31.744 31.700 -0.007 0.000 0.792 45 C N -0.082 119.213 119.300 -0.009 0.000 2.789 45 C HA 0.456 4.916 4.460 -0.000 0.000 0.324 45 C C 0.259 175.244 174.990 -0.009 0.000 1.042 45 C CA -0.524 58.487 59.018 -0.011 0.000 1.396 45 C CB -0.866 26.866 27.740 -0.013 0.000 1.870 45 C HN 0.239 nan 8.230 nan 0.000 0.470 46 L N 2.369 123.588 121.223 -0.008 0.000 4.117 46 L HA 0.489 4.829 4.340 -0.000 0.000 0.403 46 L C 0.974 177.840 176.870 -0.005 0.000 1.051 46 L CA 1.365 56.201 54.840 -0.006 0.000 1.521 46 L CB -1.176 40.878 42.059 -0.008 0.000 1.894 46 L HN 0.476 nan 8.230 nan 0.000 0.632 47 E N 1.264 121.460 120.200 -0.007 0.000 2.472 47 E HA 0.275 4.625 4.350 -0.000 0.000 0.196 47 E C 2.228 178.826 176.600 -0.004 0.000 1.033 47 E CA 1.180 57.577 56.400 -0.004 0.000 0.886 47 E CB -0.685 29.012 29.700 -0.005 0.000 0.944 47 E HN 0.585 nan 8.360 nan 0.000 0.492 48 R N 0.697 121.190 120.500 -0.011 0.000 2.105 48 R HA -0.052 4.288 4.340 -0.000 0.000 0.239 48 R C 2.804 179.091 176.300 -0.023 0.000 1.135 48 R CA 1.981 58.066 56.100 -0.024 0.000 0.967 48 R CB -1.984 28.294 30.300 -0.037 0.000 0.861 48 R HN 0.992 nan 8.270 nan 0.000 0.442 49 V N -1.831 118.082 119.914 -0.002 0.000 2.527 49 V HA -0.205 3.915 4.120 -0.000 0.000 0.255 49 V C 2.658 178.780 176.094 0.046 0.000 1.081 49 V CA 2.681 64.999 62.300 0.029 0.000 1.092 49 V CB -1.713 30.155 31.823 0.076 0.000 0.673 49 V HN 0.713 nan 8.190 nan 0.000 0.470 50 R N 2.081 122.601 120.500 0.033 0.000 2.096 50 R HA -0.087 4.253 4.340 -0.000 0.000 0.235 50 R C 2.485 178.807 176.300 0.037 0.000 1.127 50 R CA 1.912 58.037 56.100 0.041 0.000 0.968 50 R CB -1.276 29.040 30.300 0.026 0.000 0.861 50 R HN 0.899 nan 8.270 nan 0.000 0.440 51 R N 0.004 120.511 120.500 0.011 0.000 2.148 51 R HA 0.044 4.384 4.340 -0.000 0.000 0.227 51 R C 1.921 178.237 176.300 0.028 0.000 1.103 51 R CA 1.514 57.620 56.100 0.009 0.000 0.983 51 R CB -0.478 29.807 30.300 -0.025 0.000 0.874 51 R HN 0.348 nan 8.270 nan 0.000 0.451 52 L N 1.521 122.746 121.223 0.002 0.000 2.156 52 L HA -0.018 4.322 4.340 -0.000 0.000 0.208 52 L C 2.120 179.082 176.870 0.154 0.000 1.095 52 L CA 1.684 56.557 54.840 0.057 0.000 0.770 52 L CB -0.342 41.706 42.059 -0.018 0.000 0.914 52 L HN 0.222 nan 8.230 nan 0.000 0.439 53 E N -0.742 119.523 120.200 0.108 0.000 2.216 53 E HA -0.119 4.231 4.350 -0.000 0.000 0.192 53 E C 2.538 179.192 176.600 0.090 0.000 0.988 53 E CA 0.857 57.321 56.400 0.107 0.000 0.834 53 E CB -0.052 29.723 29.700 0.125 0.000 0.772 53 E HN 0.525 nan 8.360 nan 0.000 0.479 54 R N 0.931 121.481 120.500 0.083 0.000 2.066 54 R HA -0.007 4.333 4.340 -0.000 0.000 0.224 54 R C 2.207 178.555 176.300 0.080 0.000 1.122 54 R CA 1.649 57.790 56.100 0.068 0.000 0.974 54 R CB -1.645 28.687 30.300 0.053 0.000 0.871 54 R HN 0.271 nan 8.270 nan 0.000 0.435 55 Q N -1.115 118.756 119.800 0.119 0.000 1.890 55 Q HA 0.329 4.669 4.340 -0.000 0.000 0.208 55 Q C 2.169 178.239 176.000 0.117 0.000 0.982 55 Q CA 2.155 58.047 55.803 0.148 0.000 0.856 55 Q CB -0.658 28.244 28.738 0.274 0.000 0.915 55 Q HN 1.295 nan 8.270 nan 0.000 0.427 56 G N -3.240 105.660 108.800 0.166 0.000 4.589 56 G HA2 0.187 4.147 3.960 -0.000 0.000 0.218 56 G HA3 0.187 4.147 3.960 -0.000 0.000 0.218 56 G C 0.770 175.679 174.900 0.015 0.000 0.678 56 G CA 0.454 45.580 45.100 0.043 0.000 0.859 56 G HN 0.267 nan 8.290 nan 0.000 0.650 57 F N 1.763 121.706 119.950 -0.012 0.000 2.051 57 F HA 0.234 4.761 4.527 -0.000 0.000 0.296 57 F C 2.310 178.084 175.800 -0.042 0.000 1.122 57 F CA 1.876 59.864 58.000 -0.020 0.000 1.201 57 F CB -0.318 38.675 39.000 -0.011 0.000 0.978 57 F HN 0.154 nan 8.300 nan 0.000 0.472 58 I N 0.381 121.049 120.570 0.163 0.000 2.322 58 I HA 0.582 4.752 4.170 -0.000 0.000 0.292 58 I C 1.053 177.146 176.117 -0.041 0.000 1.060 58 I CA 0.249 61.545 61.300 -0.006 0.000 1.309 58 I CB -0.367 37.611 38.000 -0.038 0.000 1.415 58 I HN 0.298 nan 8.210 nan 0.000 0.492 59 Q N 4.047 123.797 119.800 -0.082 0.000 2.245 59 Q HA 0.479 4.819 4.340 -0.000 0.000 0.201 59 Q C 1.414 177.369 176.000 -0.076 0.000 0.955 59 Q CA 1.567 57.334 55.803 -0.061 0.000 0.870 59 Q CB -0.150 28.556 28.738 -0.055 0.000 0.945 59 Q HN 2.740 nan 8.270 nan 0.000 0.461 60 G N -2.418 106.267 108.800 -0.192 0.000 2.359 60 G HA2 0.389 4.349 3.960 -0.000 0.000 0.293 60 G HA3 0.389 4.349 3.960 -0.000 0.000 0.293 60 G C -1.575 173.102 174.900 -0.371 0.000 1.300 60 G CA -0.406 44.598 45.100 -0.159 0.000 0.888 60 G HN 0.425 nan 8.290 nan 0.000 0.541 61 Y N -0.773 119.541 120.300 0.024 0.000 2.524 61 Y HA 0.858 5.408 4.550 -0.000 0.000 0.344 61 Y C 0.687 176.599 175.900 0.020 0.000 1.012 61 Y CA -0.228 57.885 58.100 0.022 0.000 1.068 61 Y CB 2.745 41.217 38.460 0.020 0.000 1.249 61 Y HN 0.836 nan 8.280 nan 0.000 0.468 62 T N 0.472 115.123 114.554 0.162 0.000 2.840 62 T HA 0.802 5.152 4.350 -0.000 0.000 0.317 62 T C -1.709 173.041 174.700 0.083 0.000 1.401 62 T CA -0.529 61.630 62.100 0.100 0.000 1.028 62 T CB 0.920 69.824 68.868 0.060 0.000 1.317 62 T HN 0.900 nan 8.240 nan 0.000 0.495 63 A N 1.521 124.378 122.820 0.062 0.000 2.312 63 A HA 0.861 5.180 4.320 -0.000 0.000 0.326 63 A C 0.083 177.692 177.584 0.041 0.000 1.172 63 A CA -0.356 51.712 52.037 0.051 0.000 0.821 63 A CB 0.544 19.570 19.000 0.044 0.000 1.166 63 A HN 1.679 nan 8.150 nan 0.000 0.493 64 L N 1.305 122.550 121.223 0.037 0.000 2.280 64 L HA 0.805 5.145 4.340 -0.000 0.000 0.287 64 L C 0.089 176.975 176.870 0.026 0.000 1.023 64 L CA -0.408 54.448 54.840 0.027 0.000 0.819 64 L CB -0.016 42.058 42.059 0.024 0.000 1.212 64 L HN 1.626 nan 8.230 nan 0.000 0.420 65 L N 1.744 122.981 121.223 0.022 0.000 2.344 65 L HA 0.878 5.218 4.340 -0.000 0.000 0.272 65 L C 0.693 177.565 176.870 0.003 0.000 1.035 65 L CA -0.463 54.393 54.840 0.026 0.000 0.807 65 L CB 0.560 42.639 42.059 0.034 0.000 1.237 65 L HN 1.354 nan 8.230 nan 0.000 0.442 66 N N 1.466 120.163 118.700 -0.005 0.000 2.405 66 N HA 0.460 5.200 4.740 -0.000 0.000 0.260 66 N C -1.564 173.893 175.510 -0.088 0.000 1.152 66 N CA -0.919 52.077 53.050 -0.091 0.000 0.948 66 N CB 0.083 38.436 38.487 -0.223 0.000 1.111 66 N HN 0.780 nan 8.380 nan 0.000 0.485 67 P HA -0.054 nan 4.420 nan 0.000 0.231 67 P C 1.532 178.790 177.300 -0.070 0.000 1.158 67 P CA 1.753 64.821 63.100 -0.052 0.000 0.763 67 P CB 0.010 31.680 31.700 -0.049 0.000 0.805 68 H N -2.344 116.626 119.070 -0.167 0.000 2.436 68 H HA 0.033 4.589 4.556 -0.000 0.000 0.294 68 H C 1.365 176.659 175.328 -0.057 0.000 1.048 68 H CA 0.956 56.886 56.048 -0.196 0.000 1.353 68 H CB -1.603 27.920 29.762 -0.399 0.000 1.414 68 H HN 0.292 nan 8.280 nan 0.000 0.536 69 Y N -0.366 119.937 120.300 0.004 0.000 2.468 69 Y HA 0.419 4.968 4.550 -0.000 0.000 0.268 69 Y C 0.345 176.248 175.900 0.004 0.000 1.177 69 Y CA -0.485 57.617 58.100 0.004 0.000 1.265 69 Y CB 0.602 39.065 38.460 0.005 0.000 1.103 69 Y HN 0.224 nan 8.280 nan 0.000 0.522 70 L N -0.461 120.835 121.223 0.122 0.000 2.267 70 L HA 0.315 4.655 4.340 -0.000 0.000 0.264 70 L C -0.032 176.867 176.870 0.049 0.000 1.021 70 L CA -1.014 53.871 54.840 0.074 0.000 0.861 70 L CB 1.090 43.178 42.059 0.049 0.000 1.443 70 L HN -0.078 nan 8.230 nan 0.000 0.475 71 D N 1.791 122.212 120.400 0.034 0.000 2.934 71 D HA 0.285 4.925 4.640 -0.000 0.000 0.237 71 D C -0.015 176.294 176.300 0.015 0.000 1.158 71 D CA 0.325 54.340 54.000 0.025 0.000 0.971 71 D CB 0.532 41.344 40.800 0.021 0.000 1.123 71 D HN 0.512 nan 8.370 nan 0.000 0.467 72 A N 0.036 122.862 122.820 0.010 0.000 3.241 72 A HA 0.408 4.728 4.320 -0.000 0.000 0.198 72 A C 1.526 179.101 177.584 -0.014 0.000 1.003 72 A CA -0.030 52.005 52.037 -0.003 0.000 1.134 72 A CB -0.188 18.807 19.000 -0.009 0.000 1.289 72 A HN 0.193 nan 8.150 nan 0.000 0.623 73 S N -0.156 115.541 115.700 -0.006 0.000 2.442 73 S HA 0.246 4.716 4.470 -0.000 0.000 0.236 73 S C 0.905 175.491 174.600 -0.023 0.000 1.007 73 S CA 1.050 59.241 58.200 -0.015 0.000 0.965 73 S CB 0.013 63.214 63.200 0.002 0.000 0.773 73 S HN 0.636 nan 8.310 nan 0.000 0.504 74 L N 1.627 122.837 121.223 -0.022 0.000 2.317 74 L HA 0.729 5.069 4.340 -0.000 0.000 0.281 74 L C -1.175 175.658 176.870 -0.062 0.000 1.024 74 L CA -0.715 54.105 54.840 -0.034 0.000 0.810 74 L CB 1.641 43.687 42.059 -0.023 0.000 1.240 74 L HN 0.351 nan 8.230 nan 0.000 0.427 75 L N 5.461 126.635 121.223 -0.081 0.000 2.354 75 L HA 0.794 5.134 4.340 -0.000 0.000 0.269 75 L C -1.313 175.454 176.870 -0.172 0.000 1.005 75 L CA -0.394 54.367 54.840 -0.132 0.000 0.819 75 L CB 1.977 43.969 42.059 -0.112 0.000 1.311 75 L HN 0.407 nan 8.230 nan 0.000 0.423 76 V N 4.439 124.184 119.914 -0.282 0.000 2.924 76 V HA 0.524 4.644 4.120 -0.000 0.000 0.300 76 V C -1.334 174.562 176.094 -0.330 0.000 1.227 76 V CA -0.416 61.709 62.300 -0.292 0.000 0.954 76 V CB 1.890 33.379 31.823 -0.556 0.000 1.055 76 V HN 0.653 nan 8.190 nan 0.000 0.429 77 F N 5.069 124.974 119.950 -0.074 0.000 2.403 77 F HA 0.837 5.364 4.527 -0.000 0.000 0.326 77 F C 0.281 176.111 175.800 0.050 0.000 1.081 77 F CA -0.082 57.925 58.000 0.011 0.000 1.041 77 F CB 2.123 41.142 39.000 0.032 0.000 1.234 77 F HN 0.534 nan 8.300 nan 0.000 0.503 78 V N -1.038 119.053 119.914 0.294 0.000 2.777 78 V HA 0.506 4.626 4.120 -0.000 0.000 0.306 78 V C -1.162 175.032 176.094 0.167 0.000 1.112 78 V CA -0.917 61.513 62.300 0.218 0.000 0.917 78 V CB 1.623 33.573 31.823 0.212 0.000 1.018 78 V HN 0.767 nan 8.190 nan 0.000 0.426 79 E N 4.916 125.134 120.200 0.029 0.000 2.081 79 E HA 0.611 4.961 4.350 -0.000 0.000 0.281 79 E C -0.887 175.717 176.600 0.007 0.000 0.986 79 E CA -0.349 55.899 56.400 -0.252 0.000 0.796 79 E CB 1.880 31.075 29.700 -0.843 0.000 1.085 79 E HN 0.713 nan 8.360 nan 0.000 0.398 80 I N 2.217 122.907 120.570 0.200 0.000 2.493 80 I HA 0.268 4.438 4.170 -0.000 0.000 0.298 80 I C -0.102 176.125 176.117 0.183 0.000 0.998 80 I CA -0.611 60.785 61.300 0.160 0.000 1.137 80 I CB 2.062 40.142 38.000 0.134 0.000 1.310 80 I HN 0.309 nan 8.210 nan 0.000 0.445 81 T N 5.995 120.599 114.554 0.083 0.000 2.791 81 T HA 0.560 4.910 4.350 -0.000 0.000 0.288 81 T C -0.063 174.601 174.700 -0.060 0.000 0.999 81 T CA -0.488 61.643 62.100 0.053 0.000 0.952 81 T CB 1.244 70.158 68.868 0.078 0.000 0.938 81 T HN 0.408 nan 8.240 nan 0.000 0.444 82 L N 2.857 123.993 121.223 -0.145 0.000 2.312 82 L HA 0.707 5.047 4.340 -0.000 0.000 0.281 82 L C 0.374 177.164 176.870 -0.133 0.000 1.070 82 L CA -1.154 53.550 54.840 -0.227 0.000 0.805 82 L CB -0.153 41.644 42.059 -0.436 0.000 1.174 82 L HN 0.857 nan 8.230 nan 0.000 0.434 83 N N 2.182 120.835 118.700 -0.079 0.000 2.420 83 N HA 0.458 5.198 4.740 -0.000 0.000 0.262 83 N C 0.611 176.119 175.510 -0.004 0.000 1.144 83 N CA 0.424 53.459 53.050 -0.026 0.000 0.952 83 N CB 0.770 39.253 38.487 -0.008 0.000 1.081 83 N HN 0.988 nan 8.380 nan 0.000 0.480 84 R N 2.635 123.154 120.500 0.032 0.000 2.853 84 R HA 0.231 4.571 4.340 -0.000 0.000 0.238 84 R C 1.129 177.474 176.300 0.075 0.000 1.538 84 R CA 0.239 56.396 56.100 0.094 0.000 1.166 84 R CB -1.015 29.366 30.300 0.135 0.000 1.201 84 R HN 0.789 nan 8.270 nan 0.000 0.606 85 G N 0.179 109.018 108.800 0.066 0.000 2.615 85 G HA2 0.403 4.363 3.960 -0.000 0.000 0.213 85 G HA3 0.403 4.363 3.960 -0.000 0.000 0.213 85 G C 0.716 175.654 174.900 0.062 0.000 1.215 85 G CA 0.757 45.889 45.100 0.053 0.000 0.843 85 G HN 1.035 nan 8.290 nan 0.000 0.571 86 A N 0.019 122.883 122.820 0.074 0.000 2.325 86 A HA 0.702 5.022 4.320 -0.000 0.000 0.333 86 A C -1.540 176.108 177.584 0.106 0.000 1.155 86 A CA -1.231 50.850 52.037 0.074 0.000 0.814 86 A CB 1.460 20.498 19.000 0.063 0.000 1.206 86 A HN 0.083 nan 8.150 nan 0.000 0.482 87 P HA -0.089 nan 4.420 nan 0.000 0.220 87 P C 0.936 178.311 177.300 0.126 0.000 1.144 87 P CA 2.056 65.208 63.100 0.087 0.000 0.800 87 P CB 0.084 31.808 31.700 0.039 0.000 0.772 88 D N -1.389 119.083 120.400 0.119 0.000 2.323 88 D HA 0.236 4.876 4.640 -0.000 0.000 0.239 88 D C 1.868 178.280 176.300 0.187 0.000 1.129 88 D CA 0.669 54.750 54.000 0.134 0.000 0.865 88 D CB -1.231 39.623 40.800 0.090 0.000 0.913 88 D HN 0.156 nan 8.370 nan 0.000 0.517 89 V N -0.631 119.427 119.914 0.240 0.000 2.287 89 V HA -0.047 4.073 4.120 -0.000 0.000 0.248 89 V C 2.372 178.607 176.094 0.234 0.000 1.053 89 V CA 1.942 64.367 62.300 0.209 0.000 1.027 89 V CB -0.702 31.239 31.823 0.197 0.000 0.646 89 V HN 0.441 nan 8.190 nan 0.000 0.447 90 F N 1.049 121.083 119.950 0.139 0.000 2.118 90 F HA 0.147 4.674 4.527 -0.000 0.000 0.293 90 F C 2.925 178.855 175.800 0.217 0.000 1.102 90 F CA 1.518 59.654 58.000 0.227 0.000 1.247 90 F CB -1.203 37.906 39.000 0.181 0.000 1.017 90 F HN 0.351 nan 8.300 nan 0.000 0.475 91 E N 0.631 121.044 120.200 0.356 0.000 2.114 91 E HA -0.301 4.049 4.350 -0.000 0.000 0.199 91 E C 2.086 178.788 176.600 0.170 0.000 1.008 91 E CA 2.407 58.936 56.400 0.215 0.000 0.810 91 E CB -1.527 28.258 29.700 0.142 0.000 0.739 91 E HN 0.525 nan 8.360 nan 0.000 0.456 92 Q N -0.978 118.921 119.800 0.165 0.000 2.046 92 Q HA 0.105 4.445 4.340 -0.000 0.000 0.200 92 Q C 2.222 178.283 176.000 0.101 0.000 0.975 92 Q CA 1.601 57.470 55.803 0.109 0.000 0.836 92 Q CB -0.818 27.978 28.738 0.097 0.000 0.896 92 Q HN 0.757 nan 8.270 nan 0.000 0.428 93 F N 2.181 122.112 119.950 -0.032 0.000 2.069 93 F HA -0.234 4.293 4.527 -0.000 0.000 0.298 93 F C 1.904 177.652 175.800 -0.087 0.000 1.113 93 F CA 2.247 60.164 58.000 -0.139 0.000 1.214 93 F CB -0.310 38.486 39.000 -0.340 0.000 0.978 93 F HN 0.384 nan 8.300 nan 0.000 0.474 94 N N -0.309 118.491 118.700 0.167 0.000 2.018 94 N HA -0.195 4.545 4.740 -0.000 0.000 0.196 94 N C 1.360 176.862 175.510 -0.013 0.000 1.043 94 N CA 2.229 55.342 53.050 0.104 0.000 0.856 94 N CB -1.206 37.406 38.487 0.208 0.000 1.042 94 N HN 0.390 nan 8.380 nan 0.000 0.423 95 T N -2.812 111.750 114.554 0.013 0.000 3.667 95 T HA 0.599 4.949 4.350 -0.000 0.000 0.240 95 T C 0.557 175.223 174.700 -0.055 0.000 0.919 95 T CA 0.245 62.338 62.100 -0.012 0.000 0.928 95 T CB -0.199 68.677 68.868 0.014 0.000 1.151 95 T HN 0.262 nan 8.240 nan 0.000 0.644 96 A N -0.428 122.316 122.820 -0.126 0.000 2.442 96 A HA 0.408 4.728 4.320 -0.000 0.000 0.158 96 A C 1.438 178.879 177.584 -0.238 0.000 1.759 96 A CA 0.396 52.337 52.037 -0.160 0.000 1.304 96 A CB -0.007 18.895 19.000 -0.163 0.000 1.570 96 A HN 0.468 nan 8.150 nan 0.000 0.440 97 V N 0.130 119.847 119.914 -0.329 0.000 3.174 97 V HA 0.102 4.222 4.120 -0.000 0.000 0.254 97 V C 2.528 178.517 176.094 -0.175 0.000 1.120 97 V CA 2.742 64.832 62.300 -0.351 0.000 1.114 97 V CB 0.296 31.775 31.823 -0.573 0.000 0.756 97 V HN 0.664 nan 8.190 nan 0.000 0.467 98 Q N 0.389 120.117 119.800 -0.120 0.000 2.079 98 Q HA -0.224 4.116 4.340 -0.000 0.000 0.200 98 Q C 2.281 178.249 176.000 -0.054 0.000 0.974 98 Q CA 2.704 58.471 55.803 -0.061 0.000 0.840 98 Q CB -1.194 27.523 28.738 -0.036 0.000 0.898 98 Q HN 0.784 nan 8.270 nan 0.000 0.430 99 K N 0.445 120.807 120.400 -0.063 0.000 2.281 99 K HA 0.190 4.510 4.320 -0.000 0.000 0.203 99 K C 1.302 177.872 176.600 -0.050 0.000 1.046 99 K CA 1.184 57.441 56.287 -0.050 0.000 0.938 99 K CB -0.735 31.734 32.500 -0.052 0.000 0.737 99 K HN 0.647 nan 8.250 nan 0.000 0.458 100 L N 1.752 122.935 121.223 -0.067 0.000 2.334 100 L HA 0.262 4.602 4.340 -0.000 0.000 0.286 100 L C 1.877 178.723 176.870 -0.040 0.000 1.108 100 L CA -0.096 54.709 54.840 -0.058 0.000 0.875 100 L CB 0.649 42.660 42.059 -0.080 0.000 1.246 100 L HN 0.540 nan 8.230 nan 0.000 0.439 101 E N 2.078 122.262 120.200 -0.027 0.000 2.516 101 E HA -0.142 4.208 4.350 -0.000 0.000 0.199 101 E C 1.535 178.127 176.600 -0.013 0.000 1.069 101 E CA 0.740 57.130 56.400 -0.017 0.000 0.876 101 E CB -0.252 29.441 29.700 -0.011 0.000 0.843 101 E HN 0.751 nan 8.360 nan 0.000 0.530 102 E N -0.619 119.572 120.200 -0.016 0.000 2.208 102 E HA 0.074 4.424 4.350 -0.000 0.000 0.193 102 E C 0.776 177.373 176.600 -0.006 0.000 0.988 102 E CA 0.794 57.190 56.400 -0.007 0.000 0.828 102 E CB -0.241 29.456 29.700 -0.004 0.000 0.763 102 E HN 0.862 nan 8.360 nan 0.000 0.478 103 I N -2.108 118.456 120.570 -0.010 0.000 2.377 103 I HA 0.244 4.414 4.170 -0.000 0.000 0.293 103 I C 0.660 176.775 176.117 -0.003 0.000 0.987 103 I CA -0.549 60.748 61.300 -0.006 0.000 1.185 103 I CB 1.809 39.813 38.000 0.007 0.000 1.341 103 I HN -0.219 nan 8.210 nan 0.000 0.455 104 Q N 3.262 123.054 119.800 -0.013 0.000 1.911 104 Q HA 0.135 4.475 4.340 -0.000 0.000 0.202 104 Q C -0.086 175.941 176.000 0.045 0.000 0.976 104 Q CA 1.150 56.954 55.803 0.002 0.000 0.845 104 Q CB 0.041 28.765 28.738 -0.024 0.000 0.903 104 Q HN 0.750 nan 8.270 nan 0.000 0.437 105 E N -0.244 119.994 120.200 0.064 0.000 2.216 105 E HA 0.332 4.682 4.350 -0.000 0.000 0.279 105 E C -1.484 175.264 176.600 0.247 0.000 0.997 105 E CA -0.454 56.050 56.400 0.172 0.000 0.817 105 E CB 1.903 31.708 29.700 0.176 0.000 1.096 105 E HN 0.162 nan 8.360 nan 0.000 0.393 106 C N 4.249 123.765 119.300 0.361 0.000 2.505 106 C HA 0.493 4.953 4.460 -0.000 0.000 0.342 106 C C -1.395 173.891 174.990 0.493 0.000 1.121 106 C CA -0.527 58.737 59.018 0.409 0.000 1.306 106 C CB -0.437 27.471 27.740 0.281 0.000 1.897 106 C HN 0.793 nan 8.230 nan 0.000 0.446 107 H N 3.201 122.441 119.070 0.283 0.000 2.679 107 H HA 0.686 5.242 4.556 -0.000 0.000 0.367 107 H C -0.791 174.595 175.328 0.097 0.000 1.162 107 H CA -0.644 55.517 56.048 0.188 0.000 1.181 107 H CB 1.724 31.562 29.762 0.127 0.000 1.693 107 H HN 0.628 nan 8.280 nan 0.000 0.538 108 L N 3.539 124.766 121.223 0.007 0.000 2.313 108 L HA 0.429 4.769 4.340 -0.000 0.000 0.273 108 L C -0.683 176.080 176.870 -0.178 0.000 1.028 108 L CA -0.586 54.053 54.840 -0.336 0.000 0.871 108 L CB -0.208 41.678 42.059 -0.288 0.000 1.242 108 L HN 0.514 nan 8.230 nan 0.000 0.434 109 V N 1.642 121.428 119.914 -0.215 0.000 3.302 109 V HA 0.870 4.990 4.120 -0.000 0.000 0.316 109 V C 0.265 176.203 176.094 -0.260 0.000 1.111 109 V CA -0.215 61.963 62.300 -0.204 0.000 1.029 109 V CB 1.441 33.120 31.823 -0.240 0.000 1.170 109 V HN 0.799 nan 8.190 nan 0.000 0.452 110 S N -0.089 115.478 115.700 -0.222 0.000 2.608 110 S HA 0.987 5.456 4.470 -0.000 0.000 0.291 110 S C 0.210 174.662 174.600 -0.246 0.000 1.146 110 S CA 0.216 58.303 58.200 -0.189 0.000 1.043 110 S CB 0.904 64.033 63.200 -0.118 0.000 1.037 110 S HN 2.660 nan 8.310 nan 0.000 0.520 111 G N 1.845 110.527 108.800 -0.196 0.000 2.236 111 G HA2 -0.017 3.943 3.960 -0.000 0.000 0.231 111 G HA3 -0.017 3.943 3.960 -0.000 0.000 0.231 111 G C -0.447 174.375 174.900 -0.130 0.000 1.334 111 G CA 0.064 45.061 45.100 -0.171 0.000 1.137 111 G HN 0.617 nan 8.290 nan 0.000 0.482 112 D N 0.531 120.899 120.400 -0.054 0.000 2.098 112 D HA 0.083 4.723 4.640 -0.000 0.000 0.207 112 D C 1.757 178.108 176.300 0.084 0.000 0.979 112 D CA 1.745 55.790 54.000 0.075 0.000 0.878 112 D CB -0.851 40.080 40.800 0.218 0.000 1.028 112 D HN 0.558 nan 8.370 nan 0.000 0.452 113 F N 0.965 120.925 119.950 0.015 0.000 2.480 113 F HA 0.185 4.712 4.527 -0.000 0.000 0.319 113 F C 1.055 176.847 175.800 -0.013 0.000 1.230 113 F CA -0.503 57.507 58.000 0.016 0.000 1.285 113 F CB 0.464 39.494 39.000 0.051 0.000 1.208 113 F HN -0.205 nan 8.300 nan 0.000 0.579 114 D N -1.165 119.259 120.400 0.040 0.000 2.463 114 D HA 0.066 4.706 4.640 -0.000 0.000 0.237 114 D C -0.441 175.685 176.300 -0.289 0.000 1.013 114 D CA 0.886 54.766 54.000 -0.199 0.000 0.910 114 D CB 0.134 40.806 40.800 -0.213 0.000 1.080 114 D HN 0.414 nan 8.370 nan 0.000 0.498 115 Y N 0.038 120.393 120.300 0.091 0.000 2.524 115 Y HA 0.508 5.058 4.550 -0.000 0.000 0.344 115 Y C -0.477 175.685 175.900 0.437 0.000 1.012 115 Y CA -1.220 56.991 58.100 0.185 0.000 1.068 115 Y CB 1.989 40.481 38.460 0.052 0.000 1.249 115 Y HN -0.271 nan 8.280 nan 0.000 0.468 116 L N 3.606 125.162 121.223 0.554 0.000 2.406 116 L HA 0.631 4.971 4.340 -0.000 0.000 0.270 116 L C -2.155 174.967 176.870 0.420 0.000 0.982 116 L CA -0.745 54.393 54.840 0.497 0.000 0.843 116 L CB 0.886 43.220 42.059 0.459 0.000 1.225 116 L HN 0.457 nan 8.230 nan 0.000 0.412 117 L N 5.154 126.590 121.223 0.355 0.000 2.313 117 L HA 0.766 5.106 4.340 -0.000 0.000 0.283 117 L C 0.411 177.338 176.870 0.095 0.000 1.013 117 L CA -0.172 54.817 54.840 0.248 0.000 0.816 117 L CB 1.422 43.612 42.059 0.219 0.000 1.236 117 L HN 0.628 nan 8.230 nan 0.000 0.419 118 K N 0.968 121.334 120.400 -0.057 0.000 2.292 118 K HA 0.707 5.027 4.320 -0.000 0.000 0.270 118 K C -0.196 176.228 176.600 -0.294 0.000 1.062 118 K CA -0.503 55.482 56.287 -0.502 0.000 0.916 118 K CB 1.257 33.461 32.500 -0.494 0.000 1.166 118 K HN 0.604 nan 8.250 nan 0.000 0.458 119 T N 1.147 115.525 114.554 -0.294 0.000 2.908 119 T HA 0.623 4.972 4.350 -0.000 0.000 0.290 119 T C -0.900 173.705 174.700 -0.159 0.000 1.034 119 T CA -0.677 61.337 62.100 -0.144 0.000 1.010 119 T CB 0.752 69.606 68.868 -0.024 0.000 1.068 119 T HN 0.579 nan 8.240 nan 0.000 0.481 120 R N 2.518 122.964 120.500 -0.089 0.000 2.320 120 R HA 0.667 5.007 4.340 -0.000 0.000 0.319 120 R C -0.645 175.643 176.300 -0.020 0.000 0.969 120 R CA -0.450 55.608 56.100 -0.071 0.000 0.857 120 R CB 1.209 31.471 30.300 -0.063 0.000 1.160 120 R HN 0.600 nan 8.270 nan 0.000 0.491 121 V N 4.341 124.254 119.914 -0.001 0.000 2.435 121 V HA 0.354 4.474 4.120 -0.000 0.000 0.290 121 V C -1.537 174.571 176.094 0.022 0.000 1.030 121 V CA -2.212 60.112 62.300 0.040 0.000 0.881 121 V CB 1.391 33.285 31.823 0.118 0.000 0.983 121 V HN 0.492 nan 8.190 nan 0.000 0.445 122 P HA -0.144 nan 4.420 nan 0.000 0.216 122 P C 0.094 177.406 177.300 0.020 0.000 1.157 122 P CA 1.678 64.788 63.100 0.016 0.000 0.880 122 P CB 0.537 32.247 31.700 0.018 0.000 0.791 123 D N -2.326 118.092 120.400 0.031 0.000 2.527 123 D HA 0.179 4.819 4.640 -0.000 0.000 0.233 123 D C 0.918 177.250 176.300 0.054 0.000 1.063 123 D CA -0.713 53.307 54.000 0.033 0.000 0.880 123 D CB 1.852 42.669 40.800 0.028 0.000 1.457 123 D HN -0.304 nan 8.370 nan 0.000 0.475 124 M N 2.511 122.141 119.600 0.049 0.000 2.260 124 M HA -0.201 4.279 4.480 -0.000 0.000 0.261 124 M C 1.751 178.114 176.300 0.105 0.000 1.066 124 M CA 1.958 57.303 55.300 0.075 0.000 1.082 124 M CB -0.419 32.210 32.600 0.048 0.000 1.388 124 M HN 0.404 nan 8.290 nan 0.000 0.419 125 S N -0.315 115.424 115.700 0.064 0.000 2.362 125 S HA 0.062 4.532 4.470 -0.000 0.000 0.221 125 S C 2.216 176.841 174.600 0.041 0.000 1.032 125 S CA 0.829 59.056 58.200 0.044 0.000 0.973 125 S CB -1.294 61.919 63.200 0.022 0.000 0.849 125 S HN 0.566 nan 8.310 nan 0.000 0.465 126 A N 1.192 124.041 122.820 0.048 0.000 1.940 126 A HA -0.185 4.135 4.320 -0.000 0.000 0.221 126 A C 2.092 179.710 177.584 0.056 0.000 1.190 126 A CA 2.086 54.148 52.037 0.041 0.000 0.647 126 A CB -1.471 17.557 19.000 0.047 0.000 0.821 126 A HN 0.749 nan 8.150 nan 0.000 0.457 127 Y N 0.523 120.813 120.300 -0.016 0.000 2.145 127 Y HA -0.152 4.398 4.550 -0.000 0.000 0.286 127 Y C 2.837 178.726 175.900 -0.018 0.000 1.145 127 Y CA 2.795 60.884 58.100 -0.019 0.000 1.148 127 Y CB -0.844 37.605 38.460 -0.019 0.000 0.981 127 Y HN 0.382 nan 8.280 nan 0.000 0.507 128 R N 0.613 121.017 120.500 -0.160 0.000 2.159 128 R HA -0.116 4.224 4.340 -0.000 0.000 0.237 128 R C 2.227 178.405 176.300 -0.203 0.000 1.131 128 R CA 2.332 58.295 56.100 -0.227 0.000 0.982 128 R CB -1.841 28.417 30.300 -0.070 0.000 0.868 128 R HN 0.600 nan 8.270 nan 0.000 0.453 129 K N 0.543 120.864 120.400 -0.132 0.000 2.044 129 K HA 0.274 4.594 4.320 -0.000 0.000 0.204 129 K C 2.289 178.816 176.600 -0.121 0.000 1.049 129 K CA 1.082 57.311 56.287 -0.097 0.000 0.945 129 K CB -0.811 31.659 32.500 -0.049 0.000 0.724 129 K HN 0.438 nan 8.250 nan 0.000 0.440 130 L N 0.054 121.201 121.223 -0.127 0.000 2.043 130 L HA -0.003 4.337 4.340 -0.000 0.000 0.212 130 L C 1.146 177.913 176.870 -0.172 0.000 1.075 130 L CA 0.808 55.582 54.840 -0.110 0.000 0.752 130 L CB -0.141 41.893 42.059 -0.042 0.000 0.891 130 L HN 0.447 nan 8.230 nan 0.000 0.432 131 L N 0.726 121.749 121.223 -0.333 0.000 2.397 131 L HA 0.374 4.714 4.340 -0.000 0.000 0.271 131 L C 1.036 177.788 176.870 -0.197 0.000 1.148 131 L CA 0.832 55.477 54.840 -0.325 0.000 0.825 131 L CB 0.598 42.303 42.059 -0.591 0.000 1.117 131 L HN 0.336 nan 8.230 nan 0.000 0.456 132 G N 3.065 111.788 108.800 -0.128 0.000 2.283 132 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.280 132 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.280 132 G C 0.512 175.367 174.900 -0.074 0.000 1.029 132 G CA 0.829 45.877 45.100 -0.088 0.000 0.840 132 G HN 0.917 nan 8.290 nan 0.000 0.505 133 E N -3.243 116.913 120.200 -0.072 0.000 2.581 133 E HA 0.325 4.675 4.350 -0.000 0.000 0.195 133 E C 1.417 177.986 176.600 -0.053 0.000 0.936 133 E CA 1.174 57.539 56.400 -0.058 0.000 1.387 133 E CB 0.045 29.709 29.700 -0.061 0.000 1.424 133 E HN 0.933 nan 8.360 nan 0.000 0.742 134 T N -0.322 114.197 114.554 -0.059 0.000 3.852 134 T HA 0.128 4.478 4.350 -0.000 0.000 0.302 134 T C 0.640 175.303 174.700 -0.060 0.000 0.887 134 T CA 0.190 62.256 62.100 -0.056 0.000 0.826 134 T CB -0.093 68.743 68.868 -0.053 0.000 1.185 134 T HN 0.008 nan 8.240 nan 0.000 0.787 135 L N 0.368 121.556 121.223 -0.058 0.000 2.546 135 L HA 0.543 4.883 4.340 -0.000 0.000 0.182 135 L C 2.038 178.899 176.870 -0.014 0.000 1.167 135 L CA 0.696 55.511 54.840 -0.041 0.000 0.845 135 L CB -0.408 41.619 42.059 -0.054 0.000 1.134 135 L HN 0.305 nan 8.230 nan 0.000 0.500 136 L N 0.518 121.725 121.223 -0.026 0.000 2.349 136 L HA -0.154 4.186 4.340 -0.000 0.000 0.220 136 L C 2.092 178.961 176.870 -0.002 0.000 1.130 136 L CA 1.106 55.941 54.840 -0.008 0.000 0.791 136 L CB -0.726 41.316 42.059 -0.028 0.000 0.918 136 L HN 0.359 nan 8.230 nan 0.000 0.444 137 R N 0.432 120.923 120.500 -0.015 0.000 2.555 137 R HA 0.395 4.735 4.340 -0.000 0.000 0.272 137 R C 0.208 176.502 176.300 -0.011 0.000 1.089 137 R CA 0.070 56.162 56.100 -0.014 0.000 1.126 137 R CB -1.228 29.057 30.300 -0.025 0.000 1.250 137 R HN 0.221 nan 8.270 nan 0.000 0.551 138 L N 0.612 121.841 121.223 0.011 0.000 2.375 138 L HA 0.366 4.706 4.340 -0.000 0.000 0.271 138 L C -1.956 174.960 176.870 0.076 0.000 1.107 138 L CA -2.281 52.569 54.840 0.016 0.000 0.806 138 L CB 1.959 44.042 42.059 0.041 0.000 1.146 138 L HN 0.117 nan 8.230 nan 0.000 0.447 139 P HA 0.007 nan 4.420 nan 0.000 0.247 139 P C -0.085 177.282 177.300 0.112 0.000 1.147 139 P CA 0.643 63.794 63.100 0.084 0.000 0.964 139 P CB -0.138 31.607 31.700 0.075 0.000 0.944 140 G N 1.591 110.423 108.800 0.054 0.000 3.285 140 G HA2 0.100 4.060 3.960 -0.000 0.000 0.685 140 G HA3 0.100 4.060 3.960 -0.000 0.000 0.685 140 G C -1.005 173.882 174.900 -0.022 0.000 0.938 140 G CA -0.356 44.749 45.100 0.008 0.000 0.778 140 G HN 0.767 nan 8.290 nan 0.000 0.515 141 V N 3.387 123.286 119.914 -0.025 0.000 2.881 141 V HA 0.557 4.676 4.120 -0.000 0.000 0.275 141 V C 0.032 176.118 176.094 -0.014 0.000 1.518 141 V CA -0.004 62.277 62.300 -0.032 0.000 0.936 141 V CB 1.482 33.311 31.823 0.010 0.000 1.165 141 V HN 0.874 nan 8.190 nan 0.000 0.447 142 N N 3.346 122.038 118.700 -0.014 0.000 2.591 142 N HA 0.226 4.966 4.740 -0.000 0.000 0.200 142 N C -0.202 175.312 175.510 0.006 0.000 1.040 142 N CA 0.579 53.629 53.050 -0.000 0.000 0.911 142 N CB 0.472 38.961 38.487 0.004 0.000 1.259 142 N HN 0.816 nan 8.380 nan 0.000 0.438 143 D N -0.446 119.963 120.400 0.014 0.000 2.523 143 D HA 0.384 5.024 4.640 -0.000 0.000 0.236 143 D C -1.183 175.131 176.300 0.023 0.000 1.094 143 D CA -0.323 53.687 54.000 0.016 0.000 0.942 143 D CB 1.912 42.726 40.800 0.022 0.000 1.447 143 D HN 0.069 nan 8.370 nan 0.000 0.479 144 T N -1.683 112.879 114.554 0.014 0.000 3.160 144 T HA 0.645 4.995 4.350 -0.000 0.000 0.344 144 T C -0.197 174.499 174.700 -0.006 0.000 0.981 144 T CA -0.824 61.291 62.100 0.024 0.000 1.170 144 T CB 0.210 69.100 68.868 0.037 0.000 1.016 144 T HN 0.488 nan 8.240 nan 0.000 0.492 145 R N 1.294 121.771 120.500 -0.038 0.000 2.267 145 R HA 0.776 5.116 4.340 -0.000 0.000 0.319 145 R C 0.315 176.503 176.300 -0.187 0.000 1.067 145 R CA -0.233 55.782 56.100 -0.141 0.000 0.936 145 R CB 0.176 30.397 30.300 -0.131 0.000 1.006 145 R HN 0.831 nan 8.270 nan 0.000 0.452 146 T N 1.579 115.974 114.554 -0.265 0.000 2.859 146 T HA 0.641 4.991 4.350 -0.000 0.000 0.281 146 T C -1.149 173.273 174.700 -0.463 0.000 1.005 146 T CA -0.325 61.668 62.100 -0.178 0.000 1.025 146 T CB 0.407 69.309 68.868 0.058 0.000 0.977 146 T HN 0.495 nan 8.240 nan 0.000 0.458 147 Y N 4.246 124.539 120.300 -0.012 0.000 2.426 147 Y HA 0.416 4.966 4.550 -0.000 0.000 0.325 147 Y C 0.355 176.256 175.900 0.001 0.000 0.989 147 Y CA -1.162 56.931 58.100 -0.011 0.000 1.284 147 Y CB 1.270 39.717 38.460 -0.021 0.000 1.104 147 Y HN 0.634 nan 8.280 nan 0.000 0.481 148 V N 1.230 121.170 119.914 0.043 0.000 2.775 148 V HA 0.442 4.562 4.120 -0.000 0.000 0.299 148 V C 0.012 176.147 176.094 0.068 0.000 1.062 148 V CA -0.790 61.506 62.300 -0.007 0.000 1.063 148 V CB 1.510 33.293 31.823 -0.067 0.000 0.994 148 V HN 0.494 nan 8.190 nan 0.000 0.483 149 V N 6.791 126.748 119.914 0.071 0.000 2.385 149 V HA 0.333 4.453 4.120 -0.000 0.000 0.269 149 V C 0.850 176.966 176.094 0.037 0.000 1.043 149 V CA -0.225 62.127 62.300 0.085 0.000 0.906 149 V CB 1.043 32.949 31.823 0.139 0.000 0.995 149 V HN 1.016 nan 8.190 nan 0.000 0.467 150 M N 4.267 123.885 119.600 0.030 0.000 2.447 150 M HA 0.284 4.764 4.480 -0.000 0.000 0.264 150 M C 0.678 176.986 176.300 0.012 0.000 1.095 150 M CA 0.860 56.170 55.300 0.016 0.000 1.125 150 M CB 0.235 32.843 32.600 0.014 0.000 1.389 150 M HN 0.752 nan 8.290 nan 0.000 0.459 151 E N 1.875 122.084 120.200 0.016 0.000 2.499 151 E HA 0.093 4.443 4.350 -0.000 0.000 0.327 151 E C -1.308 175.301 176.600 0.015 0.000 0.929 151 E CA -0.184 56.222 56.400 0.010 0.000 0.788 151 E CB 1.102 30.804 29.700 0.004 0.000 1.452 151 E HN 0.346 nan 8.360 nan 0.000 0.387 152 E N 3.378 123.589 120.200 0.018 0.000 2.217 152 E HA 0.116 4.466 4.350 -0.000 0.000 0.279 152 E C 0.252 176.858 176.600 0.011 0.000 1.068 152 E CA -0.344 56.072 56.400 0.027 0.000 0.882 152 E CB 1.922 31.641 29.700 0.032 0.000 1.039 152 E HN 0.244 nan 8.360 nan 0.000 0.418 153 V N 2.059 121.978 119.914 0.009 0.000 3.263 153 V HA 0.166 4.286 4.120 -0.000 0.000 0.248 153 V C 0.152 176.247 176.094 0.002 0.000 1.145 153 V CA 1.753 64.054 62.300 0.001 0.000 1.107 153 V CB -0.125 31.696 31.823 -0.003 0.000 0.797 153 V HN 0.723 nan 8.190 nan 0.000 0.467 154 K N -0.576 119.828 120.400 0.007 0.000 2.513 154 K HA 0.846 5.166 4.320 -0.000 0.000 0.251 154 K C -0.647 175.964 176.600 0.018 0.000 0.939 154 K CA 0.083 56.375 56.287 0.008 0.000 0.793 154 K CB 1.389 33.890 32.500 0.002 0.000 1.241 154 K HN 0.838 nan 8.250 nan 0.000 0.431 155 Q N -0.047 119.763 119.800 0.017 0.000 2.795 155 Q HA 0.680 5.020 4.340 -0.000 0.000 0.220 155 Q C -0.476 175.535 176.000 0.018 0.000 0.795 155 Q CA -0.088 55.730 55.803 0.024 0.000 0.875 155 Q CB 0.423 29.177 28.738 0.026 0.000 1.467 155 Q HN 2.305 nan 8.270 nan 0.000 0.449 156 S N -0.276 115.436 115.700 0.020 0.000 2.720 156 S HA 0.699 5.169 4.470 -0.000 0.000 0.278 156 S C 0.634 175.246 174.600 0.020 0.000 1.172 156 S CA 0.086 58.296 58.200 0.018 0.000 1.019 156 S CB 0.213 63.422 63.200 0.014 0.000 1.049 156 S HN 1.627 nan 8.310 nan 0.000 0.483 157 N N 0.437 119.150 118.700 0.022 0.000 2.571 157 N HA 0.363 5.103 4.740 -0.000 0.000 0.189 157 N C 1.016 176.536 175.510 0.017 0.000 1.154 157 N CA 0.824 53.888 53.050 0.023 0.000 0.907 157 N CB -0.511 37.990 38.487 0.023 0.000 0.977 157 N HN 1.227 nan 8.380 nan 0.000 0.449 158 R N -0.191 120.318 120.500 0.015 0.000 2.522 158 R HA 0.701 5.041 4.340 -0.000 0.000 0.284 158 R C 0.887 177.195 176.300 0.013 0.000 1.032 158 R CA 0.407 56.515 56.100 0.013 0.000 1.049 158 R CB -1.368 28.941 30.300 0.015 0.000 0.956 158 R HN 1.051 nan 8.270 nan 0.000 0.422 159 L N 1.011 122.240 121.223 0.011 0.000 2.642 159 L HA 0.922 5.261 4.340 -0.000 0.000 0.229 159 L C 1.236 178.114 176.870 0.013 0.000 1.179 159 L CA -0.086 54.761 54.840 0.011 0.000 0.834 159 L CB 0.201 42.266 42.059 0.010 0.000 1.515 159 L HN 1.510 nan 8.230 nan 0.000 0.512 160 V N -0.148 119.774 119.914 0.013 0.000 2.266 160 V HA 0.698 4.818 4.120 -0.000 0.000 0.271 160 V C 0.106 176.211 176.094 0.018 0.000 1.032 160 V CA -0.120 62.188 62.300 0.014 0.000 0.806 160 V CB 0.377 32.206 31.823 0.010 0.000 1.052 160 V HN 1.907 nan 8.190 nan 0.000 0.449 161 I N 2.799 123.382 120.570 0.022 0.000 2.325 161 I HA 0.886 5.056 4.170 -0.000 0.000 0.291 161 I C 0.284 176.415 176.117 0.023 0.000 1.019 161 I CA -0.388 60.929 61.300 0.028 0.000 1.302 161 I CB 0.539 38.559 38.000 0.034 0.000 1.401 161 I HN 0.950 nan 8.210 nan 0.000 0.485 162 K N 4.106 124.520 120.400 0.023 0.000 2.521 162 K HA 0.777 5.097 4.320 -0.000 0.000 0.248 162 K C 0.998 177.609 176.600 0.019 0.000 0.978 162 K CA 0.238 56.536 56.287 0.018 0.000 0.947 162 K CB 0.099 32.607 32.500 0.014 0.000 1.165 162 K HN 2.143 nan 8.250 nan 0.000 0.445 163 T N 0.703 115.267 114.554 0.017 0.000 2.360 163 T HA 0.053 4.403 4.350 -0.000 0.000 0.226 163 T C 1.817 176.525 174.700 0.014 0.000 1.465 163 T CA 5.012 67.121 62.100 0.015 0.000 1.117 163 T CB -1.407 67.468 68.868 0.011 0.000 0.844 163 T HN 2.550 nan 8.240 nan 0.000 0.424 164 R N 0.000 120.507 120.500 0.012 0.000 2.786 164 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 164 R CA 0.000 56.107 56.100 0.011 0.000 0.921 164 R CB 0.000 30.308 30.300 0.013 0.000 0.687 164 R HN 0.000 nan 8.270 nan 0.000 0.535