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 3n7n_1_B DATA FIRST_RESID 4 DATA SEQUENCE LTVYKNSVKQ QIDSADLLVA NLVNENFVLS EKLDTKATEI KQLQKQIDSL DATA SEQUENCE NAQVKELKTQ TSQQAENSEV IKDLYEYLCN VRVHKSYEDD SGLWFDISQX DATA SEQUENCE XXXXXXXXXX XIMDYKLGFV KGQAQVTEVI YAPVLKQRST EELYSLQSKL DATA SEQUENCE PEYLFETLSF PLSSLNQFYN KIAKSL 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 4 L HA 0.000 nan 4.340 nan 0.000 0.249 4 L C 0.000 176.854 176.870 -0.027 0.000 1.165 4 L CA 0.000 54.788 54.840 -0.087 0.000 0.813 4 L CB 0.000 41.965 42.059 -0.156 0.000 0.961 5 T N -2.328 112.231 114.554 0.009 0.000 2.668 5 T HA -0.173 4.177 4.350 0.000 0.000 0.262 5 T C 1.701 176.441 174.700 0.067 0.000 1.045 5 T CA 2.140 64.257 62.100 0.027 0.000 1.152 5 T CB -0.823 68.056 68.868 0.019 0.000 0.864 5 T HN 0.091 nan 8.240 nan 0.000 0.419 6 V N 0.640 120.599 119.914 0.075 0.000 2.343 6 V HA -0.052 4.068 4.120 0.000 0.000 0.247 6 V C 2.235 178.414 176.094 0.142 0.000 1.051 6 V CA 2.091 64.442 62.300 0.085 0.000 1.036 6 V CB -0.927 30.934 31.823 0.064 0.000 0.654 6 V HN 0.754 nan 8.190 nan 0.000 0.451 7 Y N 1.384 121.684 120.300 0.001 0.000 2.181 7 Y HA -0.214 4.336 4.550 0.000 0.000 0.288 7 Y C 2.503 178.403 175.900 0.001 0.000 1.146 7 Y CA 2.424 60.524 58.100 0.001 0.000 1.164 7 Y CB -0.427 38.034 38.460 0.001 0.000 0.982 7 Y HN 0.286 nan 8.280 nan 0.000 0.515 8 K N 0.855 121.588 120.400 0.555 0.000 2.057 8 K HA -0.239 4.081 4.320 0.000 0.000 0.207 8 K C 1.681 178.391 176.600 0.182 0.000 1.049 8 K CA 1.887 58.389 56.287 0.359 0.000 0.931 8 K CB -1.508 31.071 32.500 0.132 0.000 0.714 8 K HN 0.703 nan 8.250 nan 0.000 0.440 9 N N 0.067 118.840 118.700 0.122 0.000 2.120 9 N HA -0.172 4.568 4.740 0.000 0.000 0.188 9 N C 2.145 177.675 175.510 0.034 0.000 1.024 9 N CA 1.732 54.819 53.050 0.062 0.000 0.852 9 N CB -0.018 38.497 38.487 0.046 0.000 1.003 9 N HN 0.552 nan 8.380 nan 0.000 0.424 10 S N -0.283 115.427 115.700 0.017 0.000 2.368 10 S HA -0.090 4.380 4.470 0.000 0.000 0.225 10 S C 1.944 176.503 174.600 -0.068 0.000 1.030 10 S CA 1.126 59.300 58.200 -0.043 0.000 0.999 10 S CB -0.483 62.660 63.200 -0.094 0.000 0.844 10 S HN 0.115 nan 8.310 nan 0.000 0.459 11 V N 2.217 122.087 119.914 -0.074 0.000 2.407 11 V HA -0.113 4.007 4.120 0.000 0.000 0.248 11 V C 2.818 178.910 176.094 -0.002 0.000 1.055 11 V CA 2.003 64.268 62.300 -0.058 0.000 1.049 11 V CB -0.751 31.090 31.823 0.029 0.000 0.662 11 V HN 0.504 nan 8.190 nan 0.000 0.455 12 K N -0.116 120.297 120.400 0.023 0.000 2.057 12 K HA -0.225 4.095 4.320 0.000 0.000 0.207 12 K C 2.266 178.870 176.600 0.007 0.000 1.049 12 K CA 1.783 58.083 56.287 0.021 0.000 0.931 12 K CB -0.071 32.446 32.500 0.029 0.000 0.714 12 K HN 0.559 nan 8.250 nan 0.000 0.440 13 Q N 0.005 119.805 119.800 -0.001 0.000 2.079 13 Q HA -0.162 4.178 4.340 0.000 0.000 0.200 13 Q C 2.195 178.188 176.000 -0.011 0.000 0.974 13 Q CA 1.347 57.146 55.803 -0.006 0.000 0.840 13 Q CB -0.023 28.710 28.738 -0.009 0.000 0.898 13 Q HN 0.343 nan 8.270 nan 0.000 0.430 14 Q N 0.586 120.374 119.800 -0.020 0.000 2.084 14 Q HA -0.170 4.170 4.340 0.000 0.000 0.202 14 Q C 1.997 177.990 176.000 -0.012 0.000 0.978 14 Q CA 1.143 56.932 55.803 -0.023 0.000 0.844 14 Q CB 0.001 28.715 28.738 -0.041 0.000 0.898 14 Q HN 0.425 nan 8.270 nan 0.000 0.426 15 I N 0.899 121.465 120.570 -0.007 0.000 2.226 15 I HA -0.278 3.892 4.170 0.000 0.000 0.245 15 I C 1.600 177.719 176.117 0.002 0.000 1.100 15 I CA 1.111 62.411 61.300 0.001 0.000 1.374 15 I CB -0.288 37.718 38.000 0.009 0.000 1.057 15 I HN 0.168 nan 8.210 nan 0.000 0.413 16 D N 0.200 120.601 120.400 0.002 0.000 2.117 16 D HA -0.170 4.470 4.640 0.000 0.000 0.197 16 D C 2.333 178.633 176.300 0.001 0.000 0.987 16 D CA 1.315 55.316 54.000 0.002 0.000 0.829 16 D CB -0.211 40.590 40.800 0.002 0.000 0.961 16 D HN 0.096 nan 8.370 nan 0.000 0.460 17 S N -0.537 115.162 115.700 -0.002 0.000 2.368 17 S HA -0.107 4.363 4.470 0.000 0.000 0.225 17 S C 1.951 176.552 174.600 0.001 0.000 1.030 17 S CA 1.315 59.514 58.200 -0.002 0.000 0.999 17 S CB -0.142 63.055 63.200 -0.005 0.000 0.844 17 S HN 0.274 nan 8.310 nan 0.000 0.459 18 A N 1.076 123.896 122.820 0.001 0.000 1.897 18 A HA -0.048 4.272 4.320 0.000 0.000 0.215 18 A C 1.886 179.475 177.584 0.008 0.000 1.181 18 A CA 1.701 53.740 52.037 0.003 0.000 0.620 18 A CB -0.795 18.206 19.000 0.002 0.000 0.821 18 A HN 0.475 nan 8.150 nan 0.000 0.443 19 D N -0.414 119.990 120.400 0.008 0.000 2.117 19 D HA -0.129 4.511 4.640 0.000 0.000 0.197 19 D C 1.859 178.165 176.300 0.011 0.000 0.987 19 D CA 1.286 55.292 54.000 0.010 0.000 0.829 19 D CB -0.324 40.481 40.800 0.007 0.000 0.961 19 D HN 0.352 nan 8.370 nan 0.000 0.460 20 L N 0.315 121.543 121.223 0.008 0.000 2.046 20 L HA -0.095 4.245 4.340 0.000 0.000 0.208 20 L C 2.015 178.892 176.870 0.012 0.000 1.077 20 L CA 1.312 56.157 54.840 0.008 0.000 0.747 20 L CB -0.561 41.501 42.059 0.005 0.000 0.896 20 L HN 0.029 nan 8.230 nan 0.000 0.432 21 L N -1.268 119.962 121.223 0.011 0.000 2.056 21 L HA -0.090 4.250 4.340 0.000 0.000 0.207 21 L C 2.175 179.057 176.870 0.019 0.000 1.078 21 L CA 1.852 56.700 54.840 0.013 0.000 0.749 21 L CB -0.568 41.496 42.059 0.009 0.000 0.901 21 L HN 0.137 nan 8.230 nan 0.000 0.433 22 V N -0.593 119.334 119.914 0.023 0.000 2.725 22 V HA 0.039 4.159 4.120 0.000 0.000 0.247 22 V C 2.639 178.763 176.094 0.049 0.000 1.058 22 V CA 0.997 63.316 62.300 0.032 0.000 1.080 22 V CB -0.659 31.181 31.823 0.030 0.000 0.713 22 V HN 0.516 nan 8.190 nan 0.000 0.465 23 A N 1.021 123.865 122.820 0.041 0.000 1.873 23 A HA -0.251 4.069 4.320 0.000 0.000 0.215 23 A C 2.105 179.721 177.584 0.053 0.000 1.186 23 A CA 2.203 54.267 52.037 0.045 0.000 0.616 23 A CB -0.776 18.235 19.000 0.020 0.000 0.823 23 A HN 0.558 nan 8.150 nan 0.000 0.442 24 N N 0.397 119.119 118.700 0.038 0.000 2.120 24 N HA -0.100 4.640 4.740 0.000 0.000 0.188 24 N C 1.558 177.099 175.510 0.052 0.000 1.024 24 N CA 1.710 54.782 53.050 0.037 0.000 0.852 24 N CB -0.497 38.004 38.487 0.024 0.000 1.003 24 N HN 0.487 nan 8.380 nan 0.000 0.424 25 L N -0.326 120.927 121.223 0.050 0.000 2.046 25 L HA -0.112 4.228 4.340 0.000 0.000 0.208 25 L C 2.288 179.205 176.870 0.079 0.000 1.077 25 L CA 0.770 55.639 54.840 0.048 0.000 0.747 25 L CB -0.472 41.608 42.059 0.034 0.000 0.896 25 L HN 0.039 nan 8.230 nan 0.000 0.432 26 V N 0.194 120.181 119.914 0.122 0.000 2.343 26 V HA -0.270 3.850 4.120 0.000 0.000 0.247 26 V C 2.350 178.681 176.094 0.395 0.000 1.051 26 V CA 1.937 64.383 62.300 0.243 0.000 1.036 26 V CB -0.707 31.312 31.823 0.326 0.000 0.654 26 V HN 0.517 nan 8.190 nan 0.000 0.451 27 N N 0.262 119.102 118.700 0.232 0.000 2.120 27 N HA -0.181 4.559 4.740 0.000 0.000 0.188 27 N C 1.826 177.435 175.510 0.166 0.000 1.024 27 N CA 1.439 54.597 53.050 0.179 0.000 0.852 27 N CB -0.115 38.411 38.487 0.064 0.000 1.003 27 N HN 0.435 nan 8.380 nan 0.000 0.424 28 E N 0.518 120.785 120.200 0.111 0.000 2.077 28 E HA -0.157 4.193 4.350 0.000 0.000 0.193 28 E C 1.607 178.248 176.600 0.068 0.000 0.989 28 E CA 0.738 57.181 56.400 0.071 0.000 0.800 28 E CB -0.608 29.118 29.700 0.044 0.000 0.746 28 E HN 0.491 nan 8.360 nan 0.000 0.452 29 N N 0.514 119.255 118.700 0.068 0.000 2.171 29 N HA -0.126 4.614 4.740 0.000 0.000 0.184 29 N C 1.717 177.202 175.510 -0.042 0.000 1.021 29 N CA 0.939 53.977 53.050 -0.019 0.000 0.854 29 N CB -0.443 37.983 38.487 -0.101 0.000 0.994 29 N HN 0.024 nan 8.380 nan 0.000 0.426 30 F N 0.488 120.439 119.950 0.000 0.000 2.134 30 F HA -0.099 4.428 4.527 0.000 0.000 0.299 30 F C 2.445 178.245 175.800 0.000 0.000 1.097 30 F CA 0.960 58.960 58.000 0.000 0.000 1.264 30 F CB -0.573 38.428 39.000 0.000 0.000 1.001 30 F HN -0.110 nan 8.300 nan 0.000 0.479 31 V N 0.520 120.548 119.914 0.190 0.000 2.380 31 V HA -0.328 3.793 4.120 0.000 0.000 0.251 31 V C 2.272 178.403 176.094 0.061 0.000 1.063 31 V CA 1.771 64.132 62.300 0.103 0.000 1.055 31 V CB -0.806 31.061 31.823 0.073 0.000 0.657 31 V HN 0.351 nan 8.190 nan 0.000 0.455 32 L N -0.442 120.804 121.223 0.039 0.000 2.109 32 L HA -0.100 4.240 4.340 0.000 0.000 0.207 32 L C 2.683 179.555 176.870 0.002 0.000 1.086 32 L CA 1.580 56.427 54.840 0.011 0.000 0.760 32 L CB -0.682 41.373 42.059 -0.007 0.000 0.910 32 L HN 0.364 nan 8.230 nan 0.000 0.437 33 S N 0.288 115.984 115.700 -0.006 0.000 2.356 33 S HA -0.242 4.228 4.470 0.000 0.000 0.223 33 S C 1.967 176.580 174.600 0.021 0.000 1.032 33 S CA 1.762 59.953 58.200 -0.015 0.000 1.005 33 S CB -0.167 63.000 63.200 -0.055 0.000 0.867 33 S HN 0.629 nan 8.310 nan 0.000 0.449 34 E N 0.478 120.710 120.200 0.054 0.000 2.077 34 E HA -0.220 4.130 4.350 0.000 0.000 0.193 34 E C 2.124 178.743 176.600 0.032 0.000 0.989 34 E CA 1.271 57.702 56.400 0.052 0.000 0.800 34 E CB -0.360 29.381 29.700 0.068 0.000 0.746 34 E HN 0.441 nan 8.360 nan 0.000 0.452 35 K N 0.323 120.740 120.400 0.028 0.000 2.057 35 K HA -0.092 4.228 4.320 0.000 0.000 0.207 35 K C 2.336 178.943 176.600 0.011 0.000 1.049 35 K CA 1.213 57.511 56.287 0.019 0.000 0.931 35 K CB -0.193 32.318 32.500 0.018 0.000 0.714 35 K HN 0.189 nan 8.250 nan 0.000 0.440 36 L N 1.060 122.288 121.223 0.007 0.000 2.046 36 L HA -0.216 4.124 4.340 0.000 0.000 0.208 36 L C 1.987 178.859 176.870 0.003 0.000 1.077 36 L CA 1.762 56.603 54.840 0.002 0.000 0.747 36 L CB -0.264 41.792 42.059 -0.005 0.000 0.896 36 L HN 0.147 nan 8.230 nan 0.000 0.432 37 D N -1.154 119.250 120.400 0.007 0.000 2.117 37 D HA -0.212 4.428 4.640 0.000 0.000 0.197 37 D C 2.107 178.412 176.300 0.008 0.000 0.987 37 D CA 1.657 55.661 54.000 0.008 0.000 0.829 37 D CB 0.058 40.865 40.800 0.012 0.000 0.961 37 D HN 0.353 nan 8.370 nan 0.000 0.460 38 T N -0.375 114.185 114.554 0.010 0.000 2.746 38 T HA -0.132 4.218 4.350 0.000 0.000 0.267 38 T C 1.756 176.460 174.700 0.007 0.000 1.039 38 T CA 1.139 63.244 62.100 0.009 0.000 1.142 38 T CB 0.049 68.924 68.868 0.011 0.000 0.866 38 T HN -0.085 nan 8.240 nan 0.000 0.444 39 K N 1.262 121.666 120.400 0.006 0.000 2.057 39 K HA 0.176 4.496 4.320 0.000 0.000 0.207 39 K C 2.383 178.985 176.600 0.003 0.000 1.049 39 K CA 1.315 57.604 56.287 0.004 0.000 0.931 39 K CB -1.079 31.423 32.500 0.003 0.000 0.714 39 K HN 0.407 nan 8.250 nan 0.000 0.440 40 A N 0.688 123.510 122.820 0.003 0.000 1.902 40 A HA -0.173 4.147 4.320 0.000 0.000 0.217 40 A C 2.321 179.906 177.584 0.003 0.000 1.181 40 A CA 2.582 54.620 52.037 0.002 0.000 0.623 40 A CB -1.111 17.890 19.000 0.001 0.000 0.818 40 A HN 0.527 nan 8.150 nan 0.000 0.443 41 T N -2.207 112.349 114.554 0.004 0.000 2.746 41 T HA -0.158 4.192 4.350 0.000 0.000 0.267 41 T C 1.699 176.402 174.700 0.004 0.000 1.039 41 T CA 1.703 63.805 62.100 0.004 0.000 1.142 41 T CB -0.338 68.533 68.868 0.006 0.000 0.866 41 T HN 0.578 nan 8.240 nan 0.000 0.444 42 E N 0.112 120.315 120.200 0.004 0.000 2.107 42 E HA 0.065 4.415 4.350 0.000 0.000 0.191 42 E C 2.172 178.774 176.600 0.003 0.000 0.982 42 E CA 0.691 57.093 56.400 0.003 0.000 0.809 42 E CB -0.175 29.527 29.700 0.004 0.000 0.756 42 E HN 0.529 nan 8.360 nan 0.000 0.459 43 I N 1.115 121.687 120.570 0.002 0.000 2.226 43 I HA -0.282 3.888 4.170 0.000 0.000 0.245 43 I C 2.288 178.406 176.117 0.002 0.000 1.100 43 I CA 1.212 62.513 61.300 0.002 0.000 1.374 43 I CB 0.022 38.023 38.000 0.001 0.000 1.057 43 I HN -0.011 nan 8.210 nan 0.000 0.413 44 K N 1.109 121.511 120.400 0.002 0.000 2.057 44 K HA -0.218 4.102 4.320 0.000 0.000 0.207 44 K C 2.056 178.658 176.600 0.002 0.000 1.049 44 K CA 1.699 57.987 56.287 0.002 0.000 0.931 44 K CB -0.269 32.232 32.500 0.002 0.000 0.714 44 K HN 0.438 nan 8.250 nan 0.000 0.440 45 Q N -0.222 119.580 119.800 0.002 0.000 2.084 45 Q HA -0.082 4.258 4.340 0.000 0.000 0.202 45 Q C 2.069 178.070 176.000 0.002 0.000 0.978 45 Q CA 1.382 57.187 55.803 0.002 0.000 0.844 45 Q CB -0.126 28.613 28.738 0.003 0.000 0.898 45 Q HN 0.257 nan 8.270 nan 0.000 0.426 46 L N 0.416 121.641 121.223 0.002 0.000 2.046 46 L HA -0.248 4.092 4.340 0.000 0.000 0.208 46 L C 2.343 179.214 176.870 0.002 0.000 1.077 46 L CA 1.466 56.307 54.840 0.002 0.000 0.747 46 L CB -0.365 41.695 42.059 0.002 0.000 0.896 46 L HN 0.368 nan 8.230 nan 0.000 0.432 47 Q N -0.245 119.556 119.800 0.002 0.000 2.124 47 Q HA -0.219 4.121 4.340 0.000 0.000 0.202 47 Q C 2.207 178.208 176.000 0.002 0.000 0.977 47 Q CA 1.520 57.324 55.803 0.002 0.000 0.850 47 Q CB 0.067 28.806 28.738 0.001 0.000 0.901 47 Q HN 0.391 nan 8.270 nan 0.000 0.429 48 K N 0.251 120.652 120.400 0.002 0.000 2.057 48 K HA -0.196 4.124 4.320 0.000 0.000 0.207 48 K C 2.127 178.728 176.600 0.002 0.000 1.049 48 K CA 1.377 57.665 56.287 0.002 0.000 0.931 48 K CB -0.023 32.478 32.500 0.002 0.000 0.714 48 K HN 0.268 nan 8.250 nan 0.000 0.440 49 Q N 0.516 120.317 119.800 0.002 0.000 2.084 49 Q HA -0.111 4.229 4.340 0.000 0.000 0.202 49 Q C 2.182 178.183 176.000 0.002 0.000 0.978 49 Q CA 1.157 56.961 55.803 0.002 0.000 0.844 49 Q CB -0.064 28.675 28.738 0.002 0.000 0.898 49 Q HN 0.334 nan 8.270 nan 0.000 0.426 50 I N 1.134 121.706 120.570 0.002 0.000 2.179 50 I HA -0.281 3.889 4.170 0.000 0.000 0.242 50 I C 1.606 177.724 176.117 0.002 0.000 1.088 50 I CA 1.176 62.477 61.300 0.002 0.000 1.357 50 I CB -0.396 37.605 38.000 0.002 0.000 1.051 50 I HN 0.232 nan 8.210 nan 0.000 0.409 51 D N 0.232 120.633 120.400 0.002 0.000 2.123 51 D HA -0.186 4.454 4.640 0.000 0.000 0.196 51 D C 2.250 178.551 176.300 0.002 0.000 0.992 51 D CA 1.406 55.407 54.000 0.002 0.000 0.833 51 D CB -0.219 40.583 40.800 0.002 0.000 0.954 51 D HN 0.157 nan 8.370 nan 0.000 0.455 52 S N -0.183 115.518 115.700 0.002 0.000 2.359 52 S HA -0.139 4.331 4.470 0.000 0.000 0.224 52 S C 2.038 176.639 174.600 0.002 0.000 1.035 52 S CA 0.705 58.906 58.200 0.002 0.000 1.018 52 S CB -0.237 62.964 63.200 0.002 0.000 0.876 52 S HN 0.083 nan 8.310 nan 0.000 0.448 53 L N 2.010 123.235 121.223 0.002 0.000 2.141 53 L HA -0.037 4.303 4.340 0.000 0.000 0.209 53 L C 2.285 179.157 176.870 0.002 0.000 1.094 53 L CA 1.154 55.995 54.840 0.002 0.000 0.763 53 L CB -0.602 41.459 42.059 0.002 0.000 0.908 53 L HN 0.266 nan 8.230 nan 0.000 0.437 54 N N -0.312 118.389 118.700 0.002 0.000 2.084 54 N HA -0.151 4.589 4.740 0.000 0.000 0.190 54 N C 1.888 177.399 175.510 0.003 0.000 1.030 54 N CA 1.490 54.541 53.050 0.002 0.000 0.849 54 N CB -0.409 38.079 38.487 0.002 0.000 1.012 54 N HN 0.359 nan 8.380 nan 0.000 0.423 55 A N 1.487 124.308 122.820 0.003 0.000 1.859 55 A HA -0.245 4.075 4.320 0.000 0.000 0.217 55 A C 2.102 179.688 177.584 0.003 0.000 1.198 55 A CA 1.699 53.737 52.037 0.003 0.000 0.629 55 A CB -0.881 18.121 19.000 0.003 0.000 0.830 55 A HN 0.386 nan 8.150 nan 0.000 0.446 56 Q N -0.642 119.160 119.800 0.003 0.000 2.047 56 Q HA -0.226 4.114 4.340 0.000 0.000 0.211 56 Q C 2.229 178.231 176.000 0.003 0.000 1.005 56 Q CA 2.209 58.014 55.803 0.003 0.000 0.866 56 Q CB -0.680 28.060 28.738 0.003 0.000 0.938 56 Q HN 0.513 nan 8.270 nan 0.000 0.414 57 V N 1.186 121.102 119.914 0.003 0.000 2.255 57 V HA -0.304 3.816 4.120 0.000 0.000 0.247 57 V C 2.214 178.311 176.094 0.004 0.000 1.051 57 V CA 2.113 64.415 62.300 0.003 0.000 1.018 57 V CB -0.573 31.252 31.823 0.003 0.000 0.641 57 V HN 0.343 nan 8.190 nan 0.000 0.445 58 K N -0.072 120.330 120.400 0.004 0.000 2.059 58 K HA -0.300 4.020 4.320 0.000 0.000 0.212 58 K C 2.231 178.833 176.600 0.004 0.000 1.050 58 K CA 2.242 58.531 56.287 0.004 0.000 0.927 58 K CB -0.300 32.202 32.500 0.004 0.000 0.714 58 K HN 0.740 nan 8.250 nan 0.000 0.447 59 E N 1.239 121.441 120.200 0.004 0.000 2.072 59 E HA -0.189 4.161 4.350 0.000 0.000 0.191 59 E C 1.980 178.583 176.600 0.005 0.000 0.985 59 E CA 0.887 57.290 56.400 0.004 0.000 0.801 59 E CB -0.135 29.567 29.700 0.004 0.000 0.750 59 E HN 0.255 nan 8.360 nan 0.000 0.452 60 L N 0.437 121.662 121.223 0.005 0.000 2.191 60 L HA -0.131 4.209 4.340 0.000 0.000 0.212 60 L C 2.525 179.398 176.870 0.006 0.000 1.103 60 L CA 1.298 56.141 54.840 0.005 0.000 0.769 60 L CB -0.273 41.789 42.059 0.005 0.000 0.908 60 L HN 0.151 nan 8.230 nan 0.000 0.438 61 K N -0.508 119.896 120.400 0.006 0.000 2.116 61 K HA -0.089 4.231 4.320 0.000 0.000 0.203 61 K C 2.155 178.760 176.600 0.007 0.000 1.052 61 K CA 1.699 57.990 56.287 0.006 0.000 0.952 61 K CB -0.136 32.368 32.500 0.006 0.000 0.729 61 K HN 0.428 nan 8.250 nan 0.000 0.446 62 T N -0.135 114.423 114.554 0.007 0.000 2.770 62 T HA -0.231 4.119 4.350 0.000 0.000 0.263 62 T C 2.118 176.823 174.700 0.008 0.000 1.039 62 T CA 1.188 63.293 62.100 0.007 0.000 1.142 62 T CB -0.345 68.527 68.868 0.006 0.000 0.868 62 T HN 0.308 nan 8.240 nan 0.000 0.435 63 Q N 0.690 120.494 119.800 0.007 0.000 2.124 63 Q HA -0.155 4.185 4.340 0.000 0.000 0.202 63 Q C 2.384 178.390 176.000 0.009 0.000 0.977 63 Q CA 1.930 57.738 55.803 0.008 0.000 0.850 63 Q CB -0.809 27.933 28.738 0.007 0.000 0.901 63 Q HN 0.499 nan 8.270 nan 0.000 0.429 64 T N 0.280 114.840 114.554 0.009 0.000 2.821 64 T HA -0.104 4.246 4.350 0.000 0.000 0.267 64 T C 1.982 176.689 174.700 0.012 0.000 1.046 64 T CA 1.676 63.782 62.100 0.010 0.000 1.139 64 T CB -0.300 68.574 68.868 0.009 0.000 0.871 64 T HN 0.638 nan 8.240 nan 0.000 0.454 65 S N 0.141 115.848 115.700 0.011 0.000 2.428 65 S HA -0.008 4.462 4.470 0.000 0.000 0.230 65 S C 2.017 176.625 174.600 0.013 0.000 1.014 65 S CA 0.605 58.813 58.200 0.013 0.000 0.957 65 S CB -0.346 62.861 63.200 0.011 0.000 0.784 65 S HN 0.592 nan 8.310 nan 0.000 0.499 66 Q N 1.107 120.915 119.800 0.012 0.000 2.137 66 Q HA -0.101 4.239 4.340 0.000 0.000 0.198 66 Q C 2.510 178.518 176.000 0.014 0.000 0.960 66 Q CA 1.430 57.241 55.803 0.012 0.000 0.847 66 Q CB -0.179 28.565 28.738 0.010 0.000 0.915 66 Q HN 0.953 nan 8.270 nan 0.000 0.448 67 Q N -0.118 119.691 119.800 0.014 0.000 2.172 67 Q HA -0.022 4.318 4.340 0.000 0.000 0.200 67 Q C 1.947 177.958 176.000 0.019 0.000 0.964 67 Q CA 1.236 57.048 55.803 0.015 0.000 0.855 67 Q CB -0.282 28.464 28.738 0.014 0.000 0.918 67 Q HN 0.217 nan 8.270 nan 0.000 0.444 68 A N 1.322 124.153 122.820 0.019 0.000 1.908 68 A HA -0.270 4.050 4.320 0.000 0.000 0.218 68 A C 2.070 179.670 177.584 0.026 0.000 1.181 68 A CA 1.695 53.746 52.037 0.022 0.000 0.627 68 A CB -0.746 18.267 19.000 0.021 0.000 0.818 68 A HN 0.496 nan 8.150 nan 0.000 0.445 69 E N 1.073 121.287 120.200 0.024 0.000 2.147 69 E HA -0.226 4.124 4.350 0.000 0.000 0.199 69 E C 1.618 178.235 176.600 0.029 0.000 1.005 69 E CA 2.030 58.445 56.400 0.025 0.000 0.810 69 E CB -0.317 29.395 29.700 0.021 0.000 0.736 69 E HN 0.666 nan 8.360 nan 0.000 0.460 70 N N -0.348 118.368 118.700 0.027 0.000 2.188 70 N HA -0.081 4.659 4.740 0.000 0.000 0.184 70 N C 1.819 177.353 175.510 0.040 0.000 1.018 70 N CA 1.131 54.199 53.050 0.030 0.000 0.858 70 N CB -0.695 37.807 38.487 0.025 0.000 0.989 70 N HN 0.028 nan 8.380 nan 0.000 0.426 71 S N 0.991 116.714 115.700 0.039 0.000 2.359 71 S HA -0.119 4.351 4.470 0.000 0.000 0.224 71 S C 1.747 176.379 174.600 0.053 0.000 1.035 71 S CA 1.159 59.385 58.200 0.044 0.000 1.018 71 S CB -0.080 63.142 63.200 0.036 0.000 0.876 71 S HN 0.403 nan 8.310 nan 0.000 0.448 72 E N -0.091 120.137 120.200 0.048 0.000 2.046 72 E HA -0.074 4.276 4.350 0.000 0.000 0.190 72 E C 2.148 178.784 176.600 0.061 0.000 0.982 72 E CA 0.957 57.388 56.400 0.052 0.000 0.800 72 E CB -0.228 29.500 29.700 0.046 0.000 0.756 72 E HN 0.218 nan 8.360 nan 0.000 0.449 73 V N 1.897 121.844 119.914 0.055 0.000 2.233 73 V HA -0.305 3.815 4.120 0.000 0.000 0.247 73 V C 2.273 178.408 176.094 0.067 0.000 1.050 73 V CA 1.764 64.099 62.300 0.058 0.000 1.010 73 V CB -0.376 31.471 31.823 0.041 0.000 0.637 73 V HN 0.300 nan 8.190 nan 0.000 0.444 74 I N -0.570 120.041 120.570 0.068 0.000 2.145 74 I HA -0.376 3.794 4.170 0.000 0.000 0.244 74 I C 2.567 178.794 176.117 0.184 0.000 1.075 74 I CA 2.198 63.557 61.300 0.098 0.000 1.332 74 I CB -0.668 37.407 38.000 0.123 0.000 1.033 74 I HN 0.342 nan 8.210 nan 0.000 0.410 75 K N 0.829 121.318 120.400 0.149 0.000 2.044 75 K HA -0.234 4.086 4.320 0.000 0.000 0.210 75 K C 1.760 178.429 176.600 0.115 0.000 1.049 75 K CA 1.925 58.291 56.287 0.132 0.000 0.927 75 K CB -0.042 32.500 32.500 0.069 0.000 0.713 75 K HN 0.288 nan 8.250 nan 0.000 0.443 76 D N 0.608 121.063 120.400 0.091 0.000 2.144 76 D HA -0.161 4.479 4.640 0.000 0.000 0.199 76 D C 1.875 178.261 176.300 0.144 0.000 0.984 76 D CA 0.798 54.848 54.000 0.083 0.000 0.834 76 D CB -0.125 40.746 40.800 0.118 0.000 0.955 76 D HN 0.153 nan 8.370 nan 0.000 0.465 77 L N 0.198 121.496 121.223 0.124 0.000 1.961 77 L HA -0.224 4.116 4.340 0.000 0.000 0.210 77 L C 2.197 179.100 176.870 0.055 0.000 1.072 77 L CA 1.706 56.589 54.840 0.071 0.000 0.749 77 L CB -1.236 40.769 42.059 -0.090 0.000 0.889 77 L HN -0.064 nan 8.230 nan 0.000 0.432 78 Y N 0.715 121.036 120.300 0.035 0.000 2.181 78 Y HA -0.304 4.246 4.550 -0.000 0.000 0.284 78 Y C 2.835 178.736 175.900 0.001 0.000 1.179 78 Y CA 2.155 60.259 58.100 0.008 0.000 1.179 78 Y CB -0.609 37.836 38.460 -0.025 0.000 0.973 78 Y HN 0.494 nan 8.280 nan 0.000 0.519 79 E N -0.894 119.384 120.200 0.131 0.000 2.085 79 E HA -0.256 4.094 4.350 0.000 0.000 0.194 79 E C 1.768 178.346 176.600 -0.037 0.000 0.994 79 E CA 1.517 57.907 56.400 -0.016 0.000 0.801 79 E CB -0.373 29.233 29.700 -0.157 0.000 0.743 79 E HN 0.641 nan 8.360 nan 0.000 0.453 80 Y N -0.538 119.798 120.300 0.060 0.000 2.395 80 Y HA -0.109 4.441 4.550 -0.000 0.000 0.293 80 Y C 2.108 178.030 175.900 0.036 0.000 1.123 80 Y CA 0.444 58.567 58.100 0.039 0.000 1.227 80 Y CB 0.272 38.743 38.460 0.019 0.000 1.012 80 Y HN 0.167 nan 8.280 nan 0.000 0.552 81 L N -2.016 119.313 121.223 0.176 0.000 2.463 81 L HA 0.112 4.452 4.340 0.000 0.000 0.219 81 L C 1.012 177.962 176.870 0.132 0.000 1.088 81 L CA 1.236 56.142 54.840 0.110 0.000 0.849 81 L CB 0.105 42.177 42.059 0.021 0.000 1.012 81 L HN 0.121 nan 8.230 nan 0.000 0.468 82 C N -0.117 119.286 119.300 0.172 0.000 3.642 82 C HA 0.331 4.791 4.460 0.000 0.000 0.305 82 C C 1.123 176.251 174.990 0.230 0.000 1.492 82 C CA -0.395 58.752 59.018 0.216 0.000 1.809 82 C CB -1.502 26.360 27.740 0.202 0.000 2.639 82 C HN 0.662 nan 8.230 nan 0.000 0.672 83 N N 0.441 119.233 118.700 0.154 0.000 2.708 83 N HA -0.191 4.549 4.740 0.000 0.000 0.249 83 N C -0.547 175.038 175.510 0.125 0.000 1.097 83 N CA 0.706 53.825 53.050 0.115 0.000 0.710 83 N CB -0.405 38.145 38.487 0.105 0.000 1.032 83 N HN 0.428 nan 8.380 nan 0.000 0.551 84 V N 0.487 120.469 119.914 0.114 0.000 2.668 84 V HA 0.486 4.606 4.120 0.000 0.000 0.304 84 V C -0.817 175.255 176.094 -0.036 0.000 1.071 84 V CA -0.678 61.665 62.300 0.071 0.000 0.894 84 V CB 1.973 33.892 31.823 0.160 0.000 1.008 84 V HN 0.138 nan 8.190 nan 0.000 0.425 85 R N 3.926 124.351 120.500 -0.126 0.000 2.599 85 R HA 0.722 5.062 4.340 0.000 0.000 0.295 85 R C -1.455 174.578 176.300 -0.445 0.000 0.963 85 R CA -0.594 55.358 56.100 -0.246 0.000 0.883 85 R CB 2.321 32.487 30.300 -0.222 0.000 1.171 85 R HN 0.552 nan 8.270 nan 0.000 0.450 86 V N 5.853 125.564 119.914 -0.338 0.000 2.339 86 V HA 0.086 4.206 4.120 0.000 0.000 0.261 86 V C 0.887 176.857 176.094 -0.206 0.000 1.058 86 V CA -0.245 61.896 62.300 -0.266 0.000 0.897 86 V CB 0.814 32.533 31.823 -0.173 0.000 1.052 86 V HN 0.829 nan 8.190 nan 0.000 0.480 87 H N 3.375 122.472 119.070 0.043 0.000 2.299 87 H HA 0.081 4.637 4.556 0.000 0.000 0.302 87 H C 0.813 176.190 175.328 0.082 0.000 1.078 87 H CA 1.110 57.195 56.048 0.061 0.000 1.323 87 H CB 0.399 30.201 29.762 0.066 0.000 1.381 87 H HN 0.443 nan 8.280 nan 0.000 0.498 88 K N -0.880 119.645 120.400 0.208 0.000 2.175 88 K HA 0.398 4.718 4.320 0.000 0.000 0.257 88 K C -0.991 175.551 176.600 -0.098 0.000 1.026 88 K CA -0.666 55.698 56.287 0.127 0.000 0.866 88 K CB 2.451 35.129 32.500 0.297 0.000 1.474 88 K HN 0.130 nan 8.250 nan 0.000 0.442 89 S N 0.320 115.805 115.700 -0.359 0.000 2.605 89 S HA 0.579 5.049 4.470 0.000 0.000 0.279 89 S C -1.835 172.326 174.600 -0.731 0.000 1.166 89 S CA -0.855 56.857 58.200 -0.814 0.000 0.975 89 S CB 0.090 62.981 63.200 -0.515 0.000 1.111 89 S HN 0.423 nan 8.310 nan 0.000 0.465 90 Y N 1.453 121.668 120.300 -0.142 0.000 2.549 90 Y HA 0.738 5.288 4.550 0.000 0.000 0.339 90 Y C 0.327 176.206 175.900 -0.036 0.000 1.053 90 Y CA -1.409 56.649 58.100 -0.071 0.000 1.105 90 Y CB 1.147 39.571 38.460 -0.060 0.000 1.258 90 Y HN 0.664 nan 8.280 nan 0.000 0.478 91 E N 0.952 121.216 120.200 0.107 0.000 3.386 91 E HA 0.181 4.531 4.350 0.000 0.000 0.236 91 E C -1.599 175.053 176.600 0.086 0.000 1.227 91 E CA -0.516 55.934 56.400 0.083 0.000 0.970 91 E CB 0.349 30.056 29.700 0.011 0.000 1.343 91 E HN 0.565 nan 8.360 nan 0.000 0.397 92 D N 2.793 123.251 120.400 0.097 0.000 2.383 92 D HA 0.030 4.670 4.640 0.000 0.000 0.245 92 D C 0.522 176.855 176.300 0.054 0.000 1.263 92 D CA 0.491 54.509 54.000 0.030 0.000 0.936 92 D CB 0.355 41.120 40.800 -0.058 0.000 1.053 92 D HN 0.306 nan 8.370 nan 0.000 0.507 93 D N 0.627 121.052 120.400 0.041 0.000 3.996 93 D HA -0.246 4.394 4.640 0.000 0.000 0.140 93 D C -0.172 176.171 176.300 0.071 0.000 0.829 93 D CA 0.996 55.022 54.000 0.043 0.000 1.111 93 D CB -0.659 40.162 40.800 0.034 0.000 0.516 93 D HN 0.299 nan 8.370 nan 0.000 0.517 94 S N 0.775 116.527 115.700 0.086 0.000 2.430 94 S HA 0.494 4.964 4.470 0.000 0.000 0.282 94 S C 0.263 174.980 174.600 0.195 0.000 1.186 94 S CA 0.933 59.200 58.200 0.110 0.000 1.060 94 S CB -0.164 63.090 63.200 0.090 0.000 0.966 94 S HN 0.933 nan 8.310 nan 0.000 0.501 95 G N 3.180 112.090 108.800 0.183 0.000 2.907 95 G HA2 -0.033 3.927 3.960 0.000 0.000 0.686 95 G HA3 -0.033 3.927 3.960 0.000 0.000 0.686 95 G C -1.303 173.779 174.900 0.302 0.000 1.115 95 G CA -0.705 44.533 45.100 0.229 0.000 0.760 95 G HN 0.843 nan 8.290 nan 0.000 0.620 96 L N -0.781 120.520 121.223 0.130 0.000 2.352 96 L HA 1.010 5.350 4.340 0.000 0.000 0.269 96 L C -0.288 176.510 176.870 -0.120 0.000 1.034 96 L CA -1.917 52.947 54.840 0.040 0.000 0.806 96 L CB 0.735 42.628 42.059 -0.277 0.000 1.244 96 L HN 0.614 nan 8.230 nan 0.000 0.447 97 W N 0.701 121.730 121.300 -0.452 0.000 2.936 97 W HA 0.777 5.437 4.660 0.000 0.000 0.338 97 W C -1.331 174.740 176.519 -0.745 0.000 1.121 97 W CA -0.246 56.950 57.345 -0.249 0.000 1.209 97 W CB 1.763 31.284 29.460 0.101 0.000 1.420 97 W HN 0.239 nan 8.180 nan 0.000 0.516 98 F N 1.429 121.412 119.950 0.055 0.000 2.556 98 F HA 0.261 4.788 4.527 0.000 0.000 0.314 98 F C 0.097 175.947 175.800 0.084 0.000 1.106 98 F CA -1.220 56.748 58.000 -0.053 0.000 0.911 98 F CB 1.596 40.571 39.000 -0.042 0.000 1.190 98 F HN 0.119 nan 8.300 nan 0.000 0.448 99 D N 2.422 123.001 120.400 0.297 0.000 2.313 99 D HA 0.498 5.139 4.640 0.000 0.000 0.247 99 D C -0.793 175.562 176.300 0.092 0.000 1.094 99 D CA 0.067 54.221 54.000 0.256 0.000 0.925 99 D CB 0.873 41.875 40.800 0.337 0.000 1.188 99 D HN 0.308 nan 8.370 nan 0.000 0.430 100 I N 1.084 121.606 120.570 -0.080 0.000 2.894 100 I HA 0.276 4.446 4.170 0.000 0.000 0.302 100 I C -0.763 175.232 176.117 -0.204 0.000 1.188 100 I CA -0.797 60.324 61.300 -0.297 0.000 1.014 100 I CB 1.765 39.358 38.000 -0.678 0.000 1.242 100 I HN 0.307 nan 8.210 nan 0.000 0.430 101 S N 4.132 119.739 115.700 -0.155 0.000 2.756 101 S HA 0.483 4.953 4.470 0.000 0.000 0.303 101 S C -0.555 174.057 174.600 0.020 0.000 1.135 101 S CA -0.509 57.711 58.200 0.034 0.000 1.066 101 S CB 2.144 65.511 63.200 0.279 0.000 1.008 101 S HN 0.640 nan 8.310 nan 0.000 0.482 116 M N 5.804 125.495 119.600 0.150 0.000 2.085 116 M HA 0.508 4.988 4.480 0.000 0.000 0.309 116 M C -1.569 174.911 176.300 0.300 0.000 0.947 116 M CA 0.091 55.523 55.300 0.220 0.000 0.918 116 M CB 0.896 33.631 32.600 0.225 0.000 1.504 116 M HN 0.295 nan 8.290 nan 0.000 0.420 117 D N 5.350 125.894 120.400 0.239 0.000 2.304 117 D HA 0.493 5.133 4.640 0.000 0.000 0.250 117 D C -1.001 175.468 176.300 0.281 0.000 1.107 117 D CA 0.620 54.731 54.000 0.184 0.000 0.885 117 D CB 0.532 41.411 40.800 0.132 0.000 1.192 117 D HN 0.646 nan 8.370 nan 0.000 0.436 118 Y N -1.753 118.617 120.300 0.117 0.000 2.764 118 Y HA 0.579 5.129 4.550 0.000 0.000 0.331 118 Y C -1.042 174.903 175.900 0.075 0.000 1.280 118 Y CA -1.259 56.850 58.100 0.015 0.000 1.065 118 Y CB 1.378 39.744 38.460 -0.157 0.000 1.319 118 Y HN -0.026 nan 8.280 nan 0.000 0.453 119 K N 1.210 121.750 120.400 0.233 0.000 2.385 119 K HA 0.741 5.062 4.320 0.000 0.000 0.248 119 K C -1.809 174.957 176.600 0.276 0.000 0.955 119 K CA -0.885 55.571 56.287 0.280 0.000 0.816 119 K CB 2.933 35.681 32.500 0.413 0.000 1.250 119 K HN 0.651 nan 8.250 nan 0.000 0.434 120 L N 0.821 122.195 121.223 0.251 0.000 2.385 120 L HA 0.571 4.911 4.340 0.000 0.000 0.273 120 L C 0.033 176.765 176.870 -0.230 0.000 0.990 120 L CA -0.869 53.998 54.840 0.045 0.000 0.821 120 L CB 2.218 44.365 42.059 0.145 0.000 1.279 120 L HN 0.751 nan 8.230 nan 0.000 0.412 121 G N 1.460 109.799 108.800 -0.768 0.000 2.453 121 G HA2 0.733 4.693 3.960 0.000 0.000 0.323 121 G HA3 0.733 4.693 3.960 0.000 0.000 0.323 121 G C -1.481 173.007 174.900 -0.687 0.000 1.198 121 G CA -0.359 43.998 45.100 -1.237 0.000 0.959 121 G HN 0.287 nan 8.290 nan 0.000 0.482 122 F N 0.609 120.287 119.950 -0.453 0.000 2.458 122 F HA 0.473 5.000 4.527 0.000 0.000 0.336 122 F C 0.249 175.962 175.800 -0.146 0.000 1.114 122 F CA -0.875 57.002 58.000 -0.206 0.000 0.987 122 F CB 2.613 41.571 39.000 -0.070 0.000 1.130 122 F HN 0.151 nan 8.300 nan 0.000 0.458 123 V N 3.701 123.620 119.914 0.008 0.000 2.427 123 V HA 0.473 4.593 4.120 0.000 0.000 0.286 123 V C -0.176 175.948 176.094 0.050 0.000 1.034 123 V CA -0.598 61.708 62.300 0.010 0.000 0.893 123 V CB 1.498 33.293 31.823 -0.047 0.000 0.982 123 V HN 0.507 nan 8.190 nan 0.000 0.452 124 K N 2.251 122.681 120.400 0.050 0.000 2.395 124 K HA 0.867 5.187 4.320 0.000 0.000 0.247 124 K C 0.214 176.832 176.600 0.030 0.000 0.973 124 K CA 0.501 56.815 56.287 0.046 0.000 0.828 124 K CB 1.640 34.169 32.500 0.049 0.000 1.272 124 K HN 1.029 nan 8.250 nan 0.000 0.439 125 G N 1.473 110.287 108.800 0.024 0.000 2.584 125 G HA2 -0.159 3.801 3.960 0.000 0.000 0.229 125 G HA3 -0.159 3.801 3.960 0.000 0.000 0.229 125 G C -0.201 174.707 174.900 0.014 0.000 1.320 125 G CA 0.633 45.744 45.100 0.018 0.000 0.891 125 G HN 0.811 nan 8.290 nan 0.000 0.573 126 Q N -2.619 117.188 119.800 0.011 0.000 1.555 126 Q HA -0.243 4.097 4.340 0.000 0.000 0.344 126 Q C 1.817 177.821 176.000 0.006 0.000 0.887 126 Q CA 2.539 58.346 55.803 0.007 0.000 0.829 126 Q CB -1.567 27.174 28.738 0.004 0.000 3.625 126 Q HN 2.600 nan 8.270 nan 0.000 0.622 127 A N 1.034 123.857 122.820 0.004 0.000 2.250 127 A HA 0.002 4.322 4.320 0.000 0.000 0.208 127 A C 0.531 178.119 177.584 0.006 0.000 1.254 127 A CA 1.367 53.407 52.037 0.004 0.000 0.858 127 A CB -0.241 18.760 19.000 0.001 0.000 0.820 127 A HN 0.471 nan 8.150 nan 0.000 0.484 128 Q N -2.522 117.283 119.800 0.008 0.000 2.452 128 Q HA -0.163 4.177 4.340 0.000 0.000 0.248 128 Q C -0.334 175.674 176.000 0.014 0.000 0.874 128 Q CA 1.212 57.022 55.803 0.012 0.000 1.208 128 Q CB -2.646 26.098 28.738 0.010 0.000 1.569 128 Q HN 0.464 nan 8.270 nan 0.000 0.579 129 V N 1.207 121.128 119.914 0.012 0.000 2.495 129 V HA 0.321 4.441 4.120 0.000 0.000 0.298 129 V C 0.651 176.752 176.094 0.013 0.000 1.031 129 V CA -0.420 61.889 62.300 0.014 0.000 0.871 129 V CB 2.117 33.945 31.823 0.008 0.000 0.988 129 V HN 0.100 nan 8.190 nan 0.000 0.432 130 T N 4.652 119.224 114.554 0.029 0.000 2.888 130 T HA 0.164 4.514 4.350 0.000 0.000 0.301 130 T C -0.056 174.624 174.700 -0.033 0.000 1.001 130 T CA 0.332 62.453 62.100 0.036 0.000 1.147 130 T CB 0.264 69.201 68.868 0.115 0.000 0.931 130 T HN 0.798 nan 8.240 nan 0.000 0.541 131 E N 2.831 122.976 120.200 -0.092 0.000 2.210 131 E HA 0.481 4.831 4.350 0.000 0.000 0.266 131 E C -1.435 174.941 176.600 -0.374 0.000 0.883 131 E CA -0.765 55.515 56.400 -0.201 0.000 0.761 131 E CB 1.147 30.748 29.700 -0.165 0.000 1.156 131 E HN 0.319 nan 8.360 nan 0.000 0.412 132 V N 5.838 125.407 119.914 -0.575 0.000 2.398 132 V HA 0.385 4.505 4.120 0.000 0.000 0.286 132 V C -0.047 175.486 176.094 -0.935 0.000 1.026 132 V CA -0.693 61.116 62.300 -0.817 0.000 0.868 132 V CB 1.174 32.519 31.823 -0.796 0.000 0.982 132 V HN 0.614 nan 8.190 nan 0.000 0.443 133 I N 5.218 125.375 120.570 -0.688 0.000 2.321 133 I HA 0.351 4.521 4.170 0.000 0.000 0.291 133 I C -0.624 175.309 176.117 -0.307 0.000 0.998 133 I CA -0.414 60.580 61.300 -0.509 0.000 1.227 133 I CB 0.869 38.682 38.000 -0.313 0.000 1.368 133 I HN 0.665 nan 8.210 nan 0.000 0.466 134 Y N 7.030 127.140 120.300 -0.316 0.000 2.335 134 Y HA 0.767 5.317 4.550 0.000 0.000 0.339 134 Y C -0.330 175.619 175.900 0.082 0.000 0.987 134 Y CA -0.583 57.493 58.100 -0.040 0.000 1.140 134 Y CB 0.947 39.418 38.460 0.018 0.000 1.173 134 Y HN 0.650 nan 8.280 nan 0.000 0.486 135 A N 7.644 130.248 122.820 -0.360 0.000 2.435 135 A HA 0.833 5.153 4.320 0.000 0.000 0.304 135 A C -3.218 174.085 177.584 -0.469 0.000 1.064 135 A CA -2.050 49.863 52.037 -0.207 0.000 0.727 135 A CB 1.935 20.974 19.000 0.065 0.000 1.284 135 A HN 0.583 nan 8.150 nan 0.000 0.415 136 P HA 0.494 nan 4.420 nan 0.000 0.306 136 P C -1.123 176.244 177.300 0.113 0.000 1.385 136 P CA -0.431 62.656 63.100 -0.023 0.000 0.915 136 P CB 1.825 33.630 31.700 0.177 0.000 1.013 137 V N 5.278 125.279 119.914 0.144 0.000 2.347 137 V HA 0.279 4.399 4.120 0.000 0.000 0.280 137 V C 0.373 176.535 176.094 0.114 0.000 1.021 137 V CA -0.404 61.964 62.300 0.114 0.000 0.847 137 V CB 0.913 32.796 31.823 0.100 0.000 0.990 137 V HN 0.339 nan 8.190 nan 0.000 0.444 138 L N 3.945 125.222 121.223 0.090 0.000 2.719 138 L HA 0.488 4.828 4.340 0.000 0.000 0.236 138 L C 1.225 178.121 176.870 0.043 0.000 1.221 138 L CA -0.303 54.581 54.840 0.072 0.000 1.048 138 L CB -0.305 41.791 42.059 0.062 0.000 1.364 138 L HN 0.443 nan 8.230 nan 0.000 0.447 139 K N 0.971 121.394 120.400 0.038 0.000 2.057 139 K HA -0.077 4.243 4.320 0.000 0.000 0.207 139 K C 0.511 177.118 176.600 0.012 0.000 1.049 139 K CA 1.185 57.483 56.287 0.018 0.000 0.931 139 K CB 0.109 32.614 32.500 0.009 0.000 0.714 139 K HN 0.619 nan 8.250 nan 0.000 0.440 140 Q N 0.981 120.791 119.800 0.016 0.000 2.341 140 Q HA 0.520 4.860 4.340 0.000 0.000 0.268 140 Q C -1.105 174.908 176.000 0.023 0.000 1.013 140 Q CA -0.686 55.125 55.803 0.013 0.000 0.798 140 Q CB 2.472 31.213 28.738 0.005 0.000 1.253 140 Q HN -0.031 nan 8.270 nan 0.000 0.457 141 R N 0.721 121.234 120.500 0.021 0.000 2.716 141 R HA 0.549 4.889 4.340 0.000 0.000 0.271 141 R C -1.514 174.802 176.300 0.025 0.000 1.028 141 R CA -0.288 55.828 56.100 0.027 0.000 0.883 141 R CB 2.535 32.851 30.300 0.026 0.000 1.250 141 R HN 0.672 nan 8.270 nan 0.000 0.465 142 S N -0.291 115.429 115.700 0.032 0.000 2.502 142 S HA 0.170 4.640 4.470 0.000 0.000 0.304 142 S C 0.821 175.453 174.600 0.052 0.000 1.097 142 S CA -0.258 57.964 58.200 0.035 0.000 1.045 142 S CB 1.743 64.962 63.200 0.033 0.000 1.019 142 S HN 0.764 nan 8.310 nan 0.000 0.481 143 T N 0.904 115.496 114.554 0.064 0.000 2.721 143 T HA -0.271 4.079 4.350 0.000 0.000 0.268 143 T C 1.542 176.340 174.700 0.163 0.000 1.038 143 T CA 1.881 64.052 62.100 0.119 0.000 1.145 143 T CB -0.698 68.246 68.868 0.127 0.000 0.858 143 T HN 0.842 nan 8.240 nan 0.000 0.459 144 E N 1.737 121.995 120.200 0.098 0.000 2.130 144 E HA -0.245 4.105 4.350 0.000 0.000 0.196 144 E C 2.116 178.778 176.600 0.104 0.000 0.998 144 E CA 1.605 58.058 56.400 0.088 0.000 0.806 144 E CB -0.450 29.278 29.700 0.046 0.000 0.738 144 E HN 0.713 nan 8.360 nan 0.000 0.459 145 E N 0.980 121.229 120.200 0.081 0.000 2.046 145 E HA -0.055 4.295 4.350 0.000 0.000 0.190 145 E C 2.292 178.931 176.600 0.064 0.000 0.982 145 E CA 0.820 57.261 56.400 0.069 0.000 0.800 145 E CB -0.139 29.593 29.700 0.054 0.000 0.756 145 E HN 0.263 nan 8.360 nan 0.000 0.449 146 L N 0.200 121.447 121.223 0.041 0.000 2.263 146 L HA -0.233 4.107 4.340 0.000 0.000 0.216 146 L C 1.855 178.622 176.870 -0.172 0.000 1.111 146 L CA 1.279 56.077 54.840 -0.069 0.000 0.773 146 L CB -0.269 41.727 42.059 -0.105 0.000 0.906 146 L HN 0.245 nan 8.230 nan 0.000 0.439 147 Y N -2.163 118.119 120.300 -0.031 0.000 2.479 147 Y HA -0.061 4.489 4.550 0.000 0.000 0.283 147 Y C 2.824 178.724 175.900 0.001 0.000 1.109 147 Y CA 0.953 59.037 58.100 -0.026 0.000 1.239 147 Y CB -0.015 38.431 38.460 -0.024 0.000 1.108 147 Y HN 0.031 nan 8.280 nan 0.000 0.548 148 S N 0.337 116.122 115.700 0.142 0.000 2.374 148 S HA -0.217 4.253 4.470 0.000 0.000 0.227 148 S C 1.943 176.588 174.600 0.076 0.000 1.037 148 S CA 1.650 59.906 58.200 0.092 0.000 1.024 148 S CB -0.481 62.763 63.200 0.073 0.000 0.861 148 S HN 0.450 nan 8.310 nan 0.000 0.456 149 L N 0.595 121.860 121.223 0.070 0.000 2.109 149 L HA -0.000 4.340 4.340 0.000 0.000 0.207 149 L C 2.806 179.770 176.870 0.156 0.000 1.086 149 L CA 1.127 56.031 54.840 0.105 0.000 0.760 149 L CB -0.400 41.740 42.059 0.135 0.000 0.910 149 L HN 0.365 nan 8.230 nan 0.000 0.437 150 Q N -0.663 119.168 119.800 0.052 0.000 2.364 150 Q HA -0.142 4.198 4.340 0.000 0.000 0.207 150 Q C 2.292 178.347 176.000 0.093 0.000 0.970 150 Q CA 1.489 57.327 55.803 0.057 0.000 0.888 150 Q CB 0.038 28.646 28.738 -0.217 0.000 0.951 150 Q HN 0.605 nan 8.270 nan 0.000 0.469 151 S N 0.064 115.812 115.700 0.080 0.000 2.425 151 S HA -0.003 4.467 4.470 0.000 0.000 0.225 151 S C 1.621 176.248 174.600 0.045 0.000 1.024 151 S CA 0.329 58.569 58.200 0.068 0.000 0.951 151 S CB 0.097 63.339 63.200 0.070 0.000 0.796 151 S HN 0.207 nan 8.310 nan 0.000 0.498 152 K N 0.431 120.856 120.400 0.041 0.000 2.262 152 K HA 0.316 4.636 4.320 0.000 0.000 0.200 152 K C 0.097 176.674 176.600 -0.038 0.000 1.049 152 K CA 0.339 56.628 56.287 0.003 0.000 0.979 152 K CB -0.014 32.486 32.500 -0.000 0.000 0.773 152 K HN 0.339 nan 8.250 nan 0.000 0.474 153 L N 2.591 123.801 121.223 -0.021 0.000 2.322 153 L HA 0.348 4.688 4.340 0.000 0.000 0.281 153 L C -2.458 174.296 176.870 -0.192 0.000 1.014 153 L CA -2.547 52.191 54.840 -0.170 0.000 0.815 153 L CB 1.410 43.314 42.059 -0.258 0.000 1.247 153 L HN -0.217 nan 8.230 nan 0.000 0.421 154 P HA -0.065 nan 4.420 nan 0.000 0.266 154 P C 0.521 177.615 177.300 -0.344 0.000 1.193 154 P CA -0.015 62.917 63.100 -0.280 0.000 0.770 154 P CB 0.557 31.997 31.700 -0.433 0.000 0.836 155 E N 2.869 123.083 120.200 0.024 0.000 2.118 155 E HA -0.271 4.079 4.350 0.000 0.000 0.195 155 E C 1.358 178.075 176.600 0.195 0.000 0.992 155 E CA 1.384 57.932 56.400 0.247 0.000 0.804 155 E CB -0.577 29.250 29.700 0.213 0.000 0.741 155 E HN 0.634 nan 8.360 nan 0.000 0.458 156 Y N 0.555 120.884 120.300 0.049 0.000 2.274 156 Y HA -0.087 4.463 4.550 0.000 0.000 0.290 156 Y C 2.043 177.924 175.900 -0.032 0.000 1.145 156 Y CA 0.897 59.014 58.100 0.027 0.000 1.203 156 Y CB -0.635 37.825 38.460 0.001 0.000 0.984 156 Y HN -0.068 nan 8.280 nan 0.000 0.533 157 L N -0.573 120.140 121.223 -0.851 0.000 2.079 157 L HA -0.175 4.165 4.340 0.000 0.000 0.210 157 L C 2.142 178.918 176.870 -0.155 0.000 1.081 157 L CA 1.463 55.905 54.840 -0.664 0.000 0.752 157 L CB -0.833 40.586 42.059 -1.067 0.000 0.896 157 L HN 0.193 nan 8.230 nan 0.000 0.433 158 F N 0.369 120.360 119.950 0.069 0.000 2.171 158 F HA -0.133 4.394 4.527 0.000 0.000 0.300 158 F C 1.445 177.364 175.800 0.199 0.000 1.090 158 F CA 0.146 58.235 58.000 0.148 0.000 1.293 158 F CB -0.976 38.049 39.000 0.042 0.000 1.013 158 F HN 0.162 nan 8.300 nan 0.000 0.486 159 E N 0.140 120.548 120.200 0.347 0.000 2.383 159 E HA 0.205 4.555 4.350 0.000 0.000 0.264 159 E C -0.015 176.762 176.600 0.297 0.000 1.050 159 E CA -0.394 56.169 56.400 0.270 0.000 0.896 159 E CB 0.161 29.994 29.700 0.221 0.000 0.982 159 E HN -0.081 nan 8.360 nan 0.000 0.424 160 T N 2.278 116.967 114.554 0.226 0.000 2.932 160 T HA 0.231 4.581 4.350 0.000 0.000 0.312 160 T C 0.089 174.909 174.700 0.199 0.000 1.071 160 T CA 0.131 62.359 62.100 0.214 0.000 1.128 160 T CB 0.060 69.009 68.868 0.136 0.000 0.984 160 T HN 0.295 nan 8.240 nan 0.000 0.549 161 L N 1.157 122.492 121.223 0.186 0.000 2.389 161 L HA 0.699 5.039 4.340 0.000 0.000 0.249 161 L C -0.633 176.176 176.870 -0.102 0.000 1.083 161 L CA -1.125 53.785 54.840 0.116 0.000 0.876 161 L CB 2.314 44.519 42.059 0.244 0.000 1.489 161 L HN 0.608 nan 8.230 nan 0.000 0.412 162 S N 0.600 116.208 115.700 -0.154 0.000 2.626 162 S HA 0.761 5.231 4.470 0.000 0.000 0.275 162 S C -1.136 173.285 174.600 -0.297 0.000 1.175 162 S CA -0.691 57.255 58.200 -0.423 0.000 0.982 162 S CB 1.131 64.196 63.200 -0.225 0.000 1.093 162 S HN 0.455 nan 8.310 nan 0.000 0.472 163 F N 0.038 119.875 119.950 -0.189 0.000 2.643 163 F HA 0.871 5.398 4.527 0.000 0.000 0.314 163 F C -2.974 172.735 175.800 -0.153 0.000 1.096 163 F CA -2.645 55.254 58.000 -0.169 0.000 0.953 163 F CB 0.521 39.392 39.000 -0.215 0.000 1.345 163 F HN 0.266 nan 8.300 nan 0.000 0.468 164 P HA 0.055 nan 4.420 nan 0.000 0.274 164 P C 0.659 178.010 177.300 0.085 0.000 1.237 164 P CA -0.318 62.803 63.100 0.036 0.000 0.793 164 P CB 1.665 33.386 31.700 0.035 0.000 0.977 165 L N 2.936 124.178 121.223 0.032 0.000 2.043 165 L HA -0.217 4.123 4.340 0.000 0.000 0.212 165 L C 2.283 179.190 176.870 0.063 0.000 1.075 165 L CA 2.236 57.105 54.840 0.049 0.000 0.752 165 L CB -1.725 40.364 42.059 0.050 0.000 0.891 165 L HN 0.344 nan 8.230 nan 0.000 0.432 166 S N -0.665 115.062 115.700 0.045 0.000 2.413 166 S HA -0.218 4.253 4.470 0.000 0.000 0.237 166 S C 1.801 176.416 174.600 0.024 0.000 1.044 166 S CA 1.604 59.822 58.200 0.031 0.000 1.024 166 S CB -0.607 62.606 63.200 0.022 0.000 0.829 166 S HN 0.655 nan 8.310 nan 0.000 0.475 167 S N 0.879 116.596 115.700 0.028 0.000 2.528 167 S HA 0.214 4.684 4.470 0.000 0.000 0.219 167 S C 1.491 176.047 174.600 -0.073 0.000 0.985 167 S CA -0.130 58.051 58.200 -0.032 0.000 0.914 167 S CB -0.149 63.017 63.200 -0.056 0.000 0.776 167 S HN 0.228 nan 8.310 nan 0.000 0.526 168 L N 3.602 124.829 121.223 0.006 0.000 1.956 168 L HA -0.153 4.187 4.340 0.000 0.000 0.216 168 L C 2.108 179.029 176.870 0.085 0.000 1.073 168 L CA 1.849 56.713 54.840 0.040 0.000 0.762 168 L CB -1.152 40.966 42.059 0.099 0.000 0.889 168 L HN 0.391 nan 8.230 nan 0.000 0.433 169 N N -1.201 117.542 118.700 0.072 0.000 2.132 169 N HA -0.293 4.447 4.740 0.000 0.000 0.191 169 N C 1.675 177.260 175.510 0.124 0.000 1.015 169 N CA 1.677 54.783 53.050 0.094 0.000 0.864 169 N CB -0.016 38.499 38.487 0.047 0.000 1.006 169 N HN 0.625 nan 8.380 nan 0.000 0.430 170 Q N -0.366 119.466 119.800 0.055 0.000 2.050 170 Q HA -0.191 4.149 4.340 0.000 0.000 0.202 170 Q C 1.888 177.888 176.000 0.000 0.000 0.980 170 Q CA 1.222 57.034 55.803 0.014 0.000 0.840 170 Q CB -0.497 28.226 28.738 -0.025 0.000 0.898 170 Q HN 0.383 nan 8.270 nan 0.000 0.424 171 F N 1.367 121.184 119.950 -0.221 0.000 2.011 171 F HA -0.338 4.189 4.527 0.000 0.000 0.296 171 F C 2.432 178.137 175.800 -0.158 0.000 1.144 171 F CA 1.787 59.608 58.000 -0.300 0.000 1.185 171 F CB -1.011 37.694 39.000 -0.492 0.000 0.961 171 F HN 0.090 nan 8.300 nan 0.000 0.485 172 Y N 1.640 121.932 120.300 -0.012 0.000 2.062 172 Y HA -0.430 4.120 4.550 0.000 0.000 0.273 172 Y C 2.362 178.189 175.900 -0.121 0.000 1.206 172 Y CA 2.506 60.581 58.100 -0.043 0.000 1.125 172 Y CB -1.033 37.448 38.460 0.036 0.000 0.951 172 Y HN 0.174 nan 8.280 nan 0.000 0.501 173 N N 0.367 118.990 118.700 -0.128 0.000 2.120 173 N HA -0.179 4.561 4.740 0.000 0.000 0.188 173 N C 1.824 177.157 175.510 -0.295 0.000 1.024 173 N CA 1.613 54.538 53.050 -0.208 0.000 0.852 173 N CB -0.507 37.965 38.487 -0.026 0.000 1.003 173 N HN 0.300 nan 8.380 nan 0.000 0.424 174 K N 1.787 122.006 120.400 -0.301 0.000 2.063 174 K HA -0.008 4.312 4.320 0.000 0.000 0.208 174 K C 1.856 178.218 176.600 -0.398 0.000 1.048 174 K CA 1.019 57.113 56.287 -0.323 0.000 0.928 174 K CB -0.551 31.734 32.500 -0.359 0.000 0.713 174 K HN 0.191 nan 8.250 nan 0.000 0.442 175 I N 0.381 120.632 120.570 -0.531 0.000 2.315 175 I HA -0.159 4.011 4.170 0.000 0.000 0.248 175 I C 2.316 178.215 176.117 -0.363 0.000 1.117 175 I CA 1.095 62.106 61.300 -0.482 0.000 1.404 175 I CB -0.427 37.266 38.000 -0.511 0.000 1.071 175 I HN 0.197 nan 8.210 nan 0.000 0.419 176 A N 0.761 123.313 122.820 -0.446 0.000 1.873 176 A HA -0.169 4.151 4.320 0.000 0.000 0.215 176 A C 2.284 179.737 177.584 -0.218 0.000 1.186 176 A CA 1.415 53.238 52.037 -0.357 0.000 0.616 176 A CB -0.349 18.355 19.000 -0.493 0.000 0.823 176 A HN 0.141 nan 8.150 nan 0.000 0.442 177 K N 0.635 120.908 120.400 -0.211 0.000 2.152 177 K HA -0.063 4.257 4.320 0.000 0.000 0.206 177 K C 2.089 178.616 176.600 -0.122 0.000 1.048 177 K CA 1.633 57.837 56.287 -0.140 0.000 0.933 177 K CB -0.604 31.819 32.500 -0.128 0.000 0.721 177 K HN 0.510 nan 8.250 nan 0.000 0.447 178 S N 0.267 115.874 115.700 -0.154 0.000 2.470 178 S HA -0.002 4.468 4.470 0.000 0.000 0.225 178 S C 0.870 175.411 174.600 -0.099 0.000 1.006 178 S CA -0.068 58.055 58.200 -0.129 0.000 0.934 178 S CB 0.110 63.204 63.200 -0.177 0.000 0.778 178 S HN 0.043 nan 8.310 nan 0.000 0.517 179 L N 0.000 121.160 121.223 -0.105 0.000 2.949 179 L HA 0.000 4.340 4.340 0.000 0.000 0.249 179 L CA 0.000 54.801 54.840 -0.065 0.000 0.813 179 L CB 0.000 42.022 42.059 -0.062 0.000 0.961 179 L HN 0.000 nan 8.230 nan 0.000 0.502