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 1ep5_1_A DATA FIRST_RESID 120 DATA SEQUENCE MKLESDKTFP IMLEGKINGY ACVVGGKLFR PMHVEGKIDN DVLAALKTKK DATA SEQUENCE ASKYDLEYAD VPQNMRADTF KYTHEKPQGY YSWHHGAVQY ENGRFTVPKG DATA SEQUENCE VGAKGDSGRP ILDNQGRVVA IVLGGVNEGS RTALSVVMWN EKGVTVKYTP DATA SEQUENCE ENCEQW 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 120 M HA 0.000 nan 4.480 nan 0.000 0.227 120 M C 0.000 176.297 176.300 -0.005 0.000 1.140 120 M CA 0.000 55.298 55.300 -0.003 0.000 0.988 120 M CB 0.000 32.598 32.600 -0.003 0.000 1.302 121 K N 4.975 125.372 120.400 -0.005 0.000 2.367 121 K HA 0.529 4.849 4.320 0.000 0.000 0.263 121 K C -0.332 176.263 176.600 -0.009 0.000 1.000 121 K CA -0.389 55.893 56.287 -0.008 0.000 0.891 121 K CB 0.988 33.483 32.500 -0.008 0.000 1.117 121 K HN 0.872 nan 8.250 nan 0.000 0.443 122 L N 1.945 123.161 121.223 -0.011 0.000 2.357 122 L HA 0.199 4.540 4.340 0.000 0.000 0.211 122 L C 0.512 177.372 176.870 -0.017 0.000 1.075 122 L CA 0.098 54.931 54.840 -0.012 0.000 0.830 122 L CB 0.173 42.226 42.059 -0.010 0.000 0.996 122 L HN 0.557 nan 8.230 nan 0.000 0.467 123 E N 0.399 120.584 120.200 -0.024 0.000 2.249 123 E HA 0.238 4.588 4.350 0.000 0.000 0.280 123 E C -0.662 175.909 176.600 -0.049 0.000 1.016 123 E CA -0.143 56.234 56.400 -0.038 0.000 0.830 123 E CB 1.277 30.953 29.700 -0.040 0.000 1.081 123 E HN -0.090 nan 8.360 nan 0.000 0.395 124 S N 3.370 119.033 115.700 -0.062 0.000 2.554 124 S HA 0.211 4.681 4.470 0.000 0.000 0.278 124 S C -0.820 173.706 174.600 -0.124 0.000 1.242 124 S CA -0.832 57.333 58.200 -0.058 0.000 1.051 124 S CB 0.610 63.796 63.200 -0.025 0.000 0.986 124 S HN 0.512 nan 8.310 nan 0.000 0.502 125 D N 2.027 122.347 120.400 -0.133 0.000 2.455 125 D HA 0.099 4.740 4.640 0.000 0.000 0.241 125 D C 0.586 176.645 176.300 -0.402 0.000 1.138 125 D CA 0.509 54.330 54.000 -0.300 0.000 0.877 125 D CB 0.597 41.169 40.800 -0.380 0.000 1.187 125 D HN 0.464 nan 8.370 nan 0.000 0.451 126 K N -0.175 119.913 120.400 -0.519 0.000 2.438 126 K HA 0.085 4.405 4.320 0.000 0.000 0.206 126 K C 0.215 176.666 176.600 -0.249 0.000 1.081 126 K CA -0.023 55.991 56.287 -0.455 0.000 1.053 126 K CB 0.869 32.734 32.500 -1.060 0.000 0.908 126 K HN 0.497 nan 8.250 nan 0.000 0.556 127 T N -1.675 112.592 114.554 -0.478 0.000 2.887 127 T HA 0.679 5.029 4.350 0.000 0.000 0.288 127 T C -0.649 173.716 174.700 -0.559 0.000 1.021 127 T CA -0.720 61.287 62.100 -0.156 0.000 1.000 127 T CB 1.161 70.028 68.868 -0.002 0.000 1.034 127 T HN -0.127 nan 8.240 nan 0.000 0.467 128 F N 1.753 121.856 119.950 0.255 0.000 2.574 128 F HA 0.530 5.057 4.527 0.001 0.000 0.313 128 F C -2.500 173.411 175.800 0.186 0.000 1.130 128 F CA -2.390 55.727 58.000 0.194 0.000 0.936 128 F CB 2.293 41.355 39.000 0.103 0.000 1.219 128 F HN 0.404 nan 8.300 nan 0.000 0.445 129 P HA 0.237 nan 4.420 nan 0.000 0.271 129 P C -0.531 176.685 177.300 -0.141 0.000 1.216 129 P CA 0.074 63.017 63.100 -0.261 0.000 0.776 129 P CB 1.460 33.043 31.700 -0.195 0.000 0.881 130 I N 3.760 124.181 120.570 -0.248 0.000 2.328 130 I HA 0.222 4.393 4.170 0.000 0.000 0.287 130 I C 0.701 176.747 176.117 -0.118 0.000 1.012 130 I CA -0.710 60.521 61.300 -0.115 0.000 1.195 130 I CB 0.846 38.795 38.000 -0.085 0.000 1.350 130 I HN 0.106 nan 8.210 nan 0.000 0.464 131 M N 7.227 126.785 119.600 -0.070 0.000 2.249 131 M HA 0.427 4.907 4.480 0.000 0.000 0.351 131 M C -0.552 175.727 176.300 -0.036 0.000 1.180 131 M CA -0.506 54.761 55.300 -0.054 0.000 1.127 131 M CB 1.477 34.056 32.600 -0.034 0.000 1.546 131 M HN 0.372 nan 8.290 nan 0.000 0.461 132 L N 2.657 123.863 121.223 -0.029 0.000 2.611 132 L HA 0.329 4.669 4.340 0.000 0.000 0.263 132 L C 0.117 176.981 176.870 -0.010 0.000 0.969 132 L CA 0.737 55.568 54.840 -0.015 0.000 0.894 132 L CB 0.897 42.950 42.059 -0.010 0.000 1.229 132 L HN 0.998 nan 8.230 nan 0.000 0.416 133 E N 2.462 122.657 120.200 -0.007 0.000 2.389 133 E HA -0.122 4.228 4.350 0.000 0.000 0.243 133 E C 1.374 177.970 176.600 -0.006 0.000 1.154 133 E CA 1.529 57.926 56.400 -0.005 0.000 0.723 133 E CB -2.338 27.362 29.700 -0.001 0.000 1.261 133 E HN 2.350 nan 8.360 nan 0.000 0.390 134 G N -1.726 107.069 108.800 -0.010 0.000 2.212 134 G HA2 -0.310 3.650 3.960 0.000 0.000 0.266 134 G HA3 -0.310 3.650 3.960 0.000 0.000 0.266 134 G C 0.484 175.375 174.900 -0.014 0.000 0.978 134 G CA 0.997 46.091 45.100 -0.010 0.000 0.632 134 G HN 1.120 nan 8.290 nan 0.000 0.537 135 K N -0.045 120.344 120.400 -0.018 0.000 2.156 135 K HA 0.632 4.952 4.320 0.000 0.000 0.254 135 K C 0.254 176.827 176.600 -0.044 0.000 0.950 135 K CA -0.990 55.283 56.287 -0.023 0.000 0.849 135 K CB 1.729 34.221 32.500 -0.013 0.000 1.100 135 K HN 0.165 nan 8.250 nan 0.000 0.434 136 I N 2.831 123.364 120.570 -0.062 0.000 2.406 136 I HA -0.046 4.124 4.170 0.000 0.000 0.293 136 I C 0.968 177.018 176.117 -0.111 0.000 1.101 136 I CA 0.095 61.317 61.300 -0.130 0.000 1.334 136 I CB 0.186 38.085 38.000 -0.168 0.000 1.421 136 I HN 0.604 nan 8.210 nan 0.000 0.513 137 N N 4.357 122.992 118.700 -0.108 0.000 2.353 137 N HA 0.203 4.943 4.740 0.000 0.000 0.185 137 N C 0.161 175.649 175.510 -0.037 0.000 1.098 137 N CA 0.371 53.395 53.050 -0.044 0.000 0.872 137 N CB 0.613 39.089 38.487 -0.018 0.000 0.970 137 N HN 0.822 nan 8.380 nan 0.000 0.467 138 G N -1.698 107.006 108.800 -0.161 0.000 2.327 138 G HA2 0.240 4.200 3.960 0.000 0.000 0.291 138 G HA3 0.240 4.200 3.960 0.000 0.000 0.291 138 G C -2.138 172.555 174.900 -0.345 0.000 1.290 138 G CA -0.843 44.206 45.100 -0.084 0.000 0.857 138 G HN 0.009 nan 8.290 nan 0.000 0.520 139 Y N -0.557 119.798 120.300 0.091 0.000 2.576 139 Y HA 0.792 5.342 4.550 0.000 0.000 0.346 139 Y C 0.558 176.553 175.900 0.157 0.000 1.018 139 Y CA -0.069 58.101 58.100 0.116 0.000 1.050 139 Y CB 2.479 40.999 38.460 0.101 0.000 1.280 139 Y HN 1.003 nan 8.280 nan 0.000 0.474 140 A N 0.767 123.817 122.820 0.383 0.000 2.384 140 A HA 0.915 5.236 4.320 0.000 0.000 0.312 140 A C -0.926 176.947 177.584 0.482 0.000 1.113 140 A CA -0.504 51.748 52.037 0.360 0.000 0.779 140 A CB 0.764 19.925 19.000 0.269 0.000 1.307 140 A HN 1.112 nan 8.150 nan 0.000 0.436 141 C N -0.501 119.090 119.300 0.484 0.000 3.241 141 C HA 0.876 5.336 4.460 0.000 0.000 0.312 141 C C -0.650 174.661 174.990 0.536 0.000 1.350 141 C CA -0.360 58.985 59.018 0.545 0.000 1.415 141 C CB 0.791 28.855 27.740 0.539 0.000 1.770 141 C HN 1.629 nan 8.230 nan 0.000 0.466 142 V N 0.297 120.514 119.914 0.504 0.000 2.409 142 V HA 0.864 4.984 4.120 0.000 0.000 0.291 142 V C -0.584 175.779 176.094 0.447 0.000 1.020 142 V CA -0.308 62.226 62.300 0.390 0.000 0.848 142 V CB 0.815 32.792 31.823 0.257 0.000 0.990 142 V HN 0.910 nan 8.190 nan 0.000 0.430 143 V N 4.087 124.307 119.914 0.509 0.000 2.444 143 V HA 0.774 4.894 4.120 0.000 0.000 0.294 143 V C 1.143 177.456 176.094 0.365 0.000 1.022 143 V CA 0.124 62.714 62.300 0.483 0.000 0.850 143 V CB 1.020 33.155 31.823 0.520 0.000 0.992 143 V HN 1.579 nan 8.190 nan 0.000 0.426 144 G N 3.461 112.402 108.800 0.235 0.000 2.412 144 G HA2 0.090 4.050 3.960 0.000 0.000 0.297 144 G HA3 0.090 4.050 3.960 0.000 0.000 0.297 144 G C 1.152 176.134 174.900 0.136 0.000 0.965 144 G CA 0.782 45.975 45.100 0.155 0.000 1.134 144 G HN 2.438 nan 8.290 nan 0.000 0.511 145 G N -1.612 107.253 108.800 0.107 0.000 2.136 145 G HA2 -0.229 3.731 3.960 0.000 0.000 0.242 145 G HA3 -0.229 3.731 3.960 0.000 0.000 0.242 145 G C 0.166 175.090 174.900 0.040 0.000 0.989 145 G CA 1.064 46.204 45.100 0.066 0.000 0.682 145 G HN 1.081 nan 8.290 nan 0.000 0.522 146 K N -0.819 119.604 120.400 0.039 0.000 2.464 146 K HA 0.619 4.939 4.320 0.000 0.000 0.253 146 K C -0.997 175.485 176.600 -0.196 0.000 0.933 146 K CA -1.099 55.102 56.287 -0.144 0.000 0.801 146 K CB 2.245 34.550 32.500 -0.325 0.000 1.271 146 K HN 0.090 nan 8.250 nan 0.000 0.430 147 L N 3.203 124.278 121.223 -0.247 0.000 2.312 147 L HA 0.518 4.859 4.340 0.000 0.000 0.281 147 L C -1.463 175.272 176.870 -0.224 0.000 1.070 147 L CA 0.233 55.013 54.840 -0.100 0.000 0.805 147 L CB 0.197 42.215 42.059 -0.068 0.000 1.174 147 L HN 0.444 nan 8.230 nan 0.000 0.434 148 F N 4.581 124.654 119.950 0.204 0.000 2.546 148 F HA 0.691 5.218 4.527 0.001 0.000 0.320 148 F C 0.102 176.002 175.800 0.167 0.000 1.076 148 F CA -0.641 57.478 58.000 0.199 0.000 0.928 148 F CB 1.693 40.813 39.000 0.201 0.000 1.189 148 F HN 0.401 nan 8.300 nan 0.000 0.465 149 R N 2.679 123.374 120.500 0.324 0.000 2.584 149 R HA 0.471 4.811 4.340 0.000 0.000 0.276 149 R C -3.238 173.152 176.300 0.151 0.000 1.046 149 R CA -2.029 54.189 56.100 0.197 0.000 0.906 149 R CB 2.476 32.846 30.300 0.115 0.000 1.215 149 R HN 0.224 nan 8.270 nan 0.000 0.449 150 P HA 0.071 nan 4.420 nan 0.000 0.271 150 P C 0.364 177.626 177.300 -0.063 0.000 1.226 150 P CA 0.044 63.132 63.100 -0.020 0.000 0.765 150 P CB 0.672 32.273 31.700 -0.164 0.000 0.835 151 M N 3.934 123.547 119.600 0.022 0.000 2.213 151 M HA -0.187 4.293 4.480 0.000 0.000 0.263 151 M C 1.787 178.107 176.300 0.034 0.000 1.062 151 M CA 1.700 57.027 55.300 0.044 0.000 1.105 151 M CB -0.322 32.334 32.600 0.094 0.000 1.385 151 M HN 0.498 nan 8.290 nan 0.000 0.417 152 H N -1.596 117.510 119.070 0.060 0.000 2.547 152 H HA 0.126 4.682 4.556 0.001 0.000 0.272 152 H C 0.064 175.427 175.328 0.058 0.000 0.989 152 H CA 0.205 56.283 56.048 0.050 0.000 1.214 152 H CB -0.743 29.046 29.762 0.044 0.000 1.389 152 H HN 0.201 nan 8.280 nan 0.000 0.577 153 V N 3.742 123.471 119.914 -0.308 0.000 2.455 153 V HA 0.042 4.162 4.120 0.000 0.000 0.273 153 V C 0.405 176.479 176.094 -0.033 0.000 1.045 153 V CA -0.300 61.914 62.300 -0.143 0.000 0.976 153 V CB 1.045 32.757 31.823 -0.184 0.000 0.993 153 V HN 0.522 nan 8.190 nan 0.000 0.475 154 E N 4.661 124.868 120.200 0.011 0.000 2.202 154 E HA 0.816 5.166 4.350 0.000 0.000 0.272 154 E C -0.012 176.586 176.600 -0.002 0.000 0.951 154 E CA -0.337 56.069 56.400 0.009 0.000 0.813 154 E CB 2.220 31.934 29.700 0.023 0.000 1.151 154 E HN 0.863 nan 8.360 nan 0.000 0.398 155 G N 1.428 110.223 108.800 -0.008 0.000 2.368 155 G HA2 0.074 4.034 3.960 0.000 0.000 0.302 155 G HA3 0.074 4.034 3.960 0.000 0.000 0.302 155 G C -1.740 173.150 174.900 -0.018 0.000 1.329 155 G CA -0.898 44.193 45.100 -0.015 0.000 0.935 155 G HN 0.566 nan 8.290 nan 0.000 0.590 156 K N 0.188 120.576 120.400 -0.020 0.000 2.206 156 K HA 0.635 4.955 4.320 0.000 0.000 0.264 156 K C 0.384 176.972 176.600 -0.020 0.000 0.967 156 K CA -0.850 55.425 56.287 -0.020 0.000 0.844 156 K CB 1.029 33.517 32.500 -0.018 0.000 1.099 156 K HN 0.438 nan 8.250 nan 0.000 0.441 157 I N 3.004 123.562 120.570 -0.020 0.000 2.710 157 I HA -0.124 4.047 4.170 0.000 0.000 0.286 157 I C 0.522 176.637 176.117 -0.003 0.000 1.181 157 I CA 0.406 61.701 61.300 -0.009 0.000 1.430 157 I CB 0.403 38.378 38.000 -0.041 0.000 1.367 157 I HN 0.662 nan 8.210 nan 0.000 0.577 158 D N 6.973 127.396 120.400 0.038 0.000 2.801 158 D HA 0.055 4.696 4.640 0.000 0.000 0.232 158 D C -0.458 175.883 176.300 0.068 0.000 1.128 158 D CA 0.281 54.309 54.000 0.047 0.000 1.003 158 D CB -0.141 40.694 40.800 0.059 0.000 1.110 158 D HN 0.435 nan 8.370 nan 0.000 0.477 159 N N 1.944 120.643 118.700 -0.000 0.000 2.839 159 N HA -0.023 4.717 4.740 0.000 0.000 0.258 159 N C -0.153 175.314 175.510 -0.073 0.000 1.150 159 N CA -0.332 52.696 53.050 -0.038 0.000 0.957 159 N CB 1.213 39.611 38.487 -0.148 0.000 1.560 159 N HN -0.141 nan 8.380 nan 0.000 0.588 160 D N 1.889 122.263 120.400 -0.044 0.000 2.127 160 D HA -0.154 4.486 4.640 0.000 0.000 0.190 160 D C 1.921 178.182 176.300 -0.064 0.000 1.000 160 D CA 1.677 55.650 54.000 -0.044 0.000 0.839 160 D CB 0.259 41.042 40.800 -0.027 0.000 0.955 160 D HN 0.380 nan 8.370 nan 0.000 0.446 161 V N 0.484 120.353 119.914 -0.075 0.000 2.252 161 V HA -0.251 3.869 4.120 0.000 0.000 0.249 161 V C 2.563 178.588 176.094 -0.115 0.000 1.056 161 V CA 1.430 63.679 62.300 -0.085 0.000 1.022 161 V CB -0.554 31.219 31.823 -0.085 0.000 0.641 161 V HN 0.262 nan 8.190 nan 0.000 0.445 162 L N -0.058 121.059 121.223 -0.177 0.000 2.083 162 L HA -0.137 4.204 4.340 0.000 0.000 0.209 162 L C 2.658 179.446 176.870 -0.138 0.000 1.083 162 L CA 1.526 56.242 54.840 -0.207 0.000 0.752 162 L CB -0.777 41.055 42.059 -0.378 0.000 0.899 162 L HN 0.384 nan 8.230 nan 0.000 0.433 163 A N -0.118 122.635 122.820 -0.112 0.000 2.067 163 A HA -0.016 4.304 4.320 0.000 0.000 0.219 163 A C 2.278 179.825 177.584 -0.061 0.000 1.158 163 A CA 1.361 53.354 52.037 -0.074 0.000 0.661 163 A CB -0.430 18.536 19.000 -0.056 0.000 0.801 163 A HN 0.386 nan 8.150 nan 0.000 0.452 164 A N -0.726 122.057 122.820 -0.063 0.000 2.251 164 A HA 0.448 4.768 4.320 0.000 0.000 0.209 164 A C 0.695 178.247 177.584 -0.054 0.000 1.187 164 A CA -0.209 51.798 52.037 -0.051 0.000 0.823 164 A CB -0.323 18.650 19.000 -0.045 0.000 0.846 164 A HN 0.410 nan 8.150 nan 0.000 0.486 165 L N 0.863 122.047 121.223 -0.065 0.000 2.331 165 L HA 0.372 4.712 4.340 0.000 0.000 0.278 165 L C 0.822 177.652 176.870 -0.067 0.000 1.106 165 L CA -0.485 54.315 54.840 -0.067 0.000 0.824 165 L CB 0.779 42.791 42.059 -0.078 0.000 1.142 165 L HN 0.279 nan 8.230 nan 0.000 0.443 166 K N 1.694 122.054 120.400 -0.067 0.000 2.298 166 K HA 0.490 4.810 4.320 0.000 0.000 0.280 166 K C 0.138 176.676 176.600 -0.103 0.000 1.032 166 K CA -0.414 55.829 56.287 -0.073 0.000 0.958 166 K CB 0.617 33.079 32.500 -0.064 0.000 0.978 166 K HN 0.728 nan 8.250 nan 0.000 0.472 167 T N -0.773 113.710 114.554 -0.119 0.000 2.918 167 T HA 0.611 4.961 4.350 0.000 0.000 0.286 167 T C -0.279 174.274 174.700 -0.245 0.000 1.026 167 T CA -0.866 61.123 62.100 -0.184 0.000 1.031 167 T CB 0.944 69.728 68.868 -0.140 0.000 1.046 167 T HN 0.507 nan 8.240 nan 0.000 0.479 168 K N 1.379 121.500 120.400 -0.465 0.000 2.110 168 K HA 0.577 4.897 4.320 0.000 0.000 0.263 168 K C -0.678 175.643 176.600 -0.464 0.000 0.975 168 K CA -1.030 54.959 56.287 -0.497 0.000 0.895 168 K CB 1.162 33.242 32.500 -0.701 0.000 1.060 168 K HN 0.366 nan 8.250 nan 0.000 0.448 169 K N 0.809 121.103 120.400 -0.177 0.000 2.164 169 K HA 0.443 4.763 4.320 0.000 0.000 0.258 169 K C -0.893 175.794 176.600 0.145 0.000 0.951 169 K CA -0.438 55.846 56.287 -0.006 0.000 0.844 169 K CB 1.993 34.501 32.500 0.012 0.000 1.099 169 K HN 0.657 nan 8.250 nan 0.000 0.435 170 A N 1.990 124.971 122.820 0.269 0.000 2.978 170 A HA 0.279 4.600 4.320 0.000 0.000 0.341 170 A C 0.437 178.161 177.584 0.234 0.000 1.105 170 A CA -0.558 51.684 52.037 0.342 0.000 0.819 170 A CB -0.033 19.284 19.000 0.527 0.000 1.080 170 A HN 0.633 nan 8.150 nan 0.000 0.476 171 S N 0.968 116.739 115.700 0.119 0.000 2.380 171 S HA -0.246 4.224 4.470 0.000 0.000 0.229 171 S C 2.537 177.124 174.600 -0.023 0.000 1.043 171 S CA 2.268 60.498 58.200 0.050 0.000 1.038 171 S CB -0.224 62.988 63.200 0.020 0.000 0.872 171 S HN 1.009 nan 8.310 nan 0.000 0.456 172 K N 0.502 120.826 120.400 -0.127 0.000 2.211 172 K HA -0.111 4.209 4.320 0.000 0.000 0.204 172 K C 1.529 177.850 176.600 -0.466 0.000 1.047 172 K CA 1.791 57.866 56.287 -0.355 0.000 0.935 172 K CB -1.145 31.017 32.500 -0.563 0.000 0.728 172 K HN 0.706 nan 8.250 nan 0.000 0.452 173 Y N -0.487 119.814 120.300 0.001 0.000 2.458 173 Y HA 0.223 4.773 4.550 0.001 0.000 0.256 173 Y C 0.668 176.570 175.900 0.004 0.000 1.159 173 Y CA -0.568 57.518 58.100 -0.024 0.000 1.261 173 Y CB 0.266 38.701 38.460 -0.042 0.000 1.119 173 Y HN 0.484 nan 8.280 nan 0.000 0.524 174 D N 0.824 121.305 120.400 0.135 0.000 2.723 174 D HA -0.207 4.433 4.640 0.000 0.000 0.236 174 D C -1.089 175.310 176.300 0.164 0.000 1.138 174 D CA 0.636 54.717 54.000 0.136 0.000 0.676 174 D CB -1.167 39.713 40.800 0.135 0.000 1.069 174 D HN 0.319 nan 8.370 nan 0.000 0.430 175 L N 0.471 121.825 121.223 0.217 0.000 2.410 175 L HA 0.485 4.825 4.340 0.000 0.000 0.270 175 L C 0.401 177.457 176.870 0.311 0.000 0.983 175 L CA -0.850 54.148 54.840 0.263 0.000 0.822 175 L CB 1.992 44.232 42.059 0.302 0.000 1.285 175 L HN -0.032 nan 8.230 nan 0.000 0.409 176 E N 2.382 122.732 120.200 0.250 0.000 2.191 176 E HA 0.525 4.875 4.350 0.000 0.000 0.274 176 E C -1.764 174.960 176.600 0.207 0.000 0.948 176 E CA -0.575 55.910 56.400 0.141 0.000 0.802 176 E CB 2.205 31.934 29.700 0.049 0.000 1.137 176 E HN 0.412 nan 8.360 nan 0.000 0.397 177 Y N -0.345 119.954 120.300 -0.002 0.000 2.571 177 Y HA 0.805 5.355 4.550 -0.000 0.000 0.341 177 Y C -1.302 174.517 175.900 -0.136 0.000 1.076 177 Y CA -1.144 56.872 58.100 -0.140 0.000 1.029 177 Y CB 1.136 39.464 38.460 -0.220 0.000 1.308 177 Y HN 0.501 nan 8.280 nan 0.000 0.461 178 A N 1.276 124.044 122.820 -0.087 0.000 2.594 178 A HA 0.585 4.905 4.320 0.000 0.000 0.291 178 A C -1.782 175.770 177.584 -0.054 0.000 1.105 178 A CA -1.009 50.973 52.037 -0.091 0.000 0.694 178 A CB 1.287 20.223 19.000 -0.107 0.000 1.291 178 A HN 0.737 nan 8.150 nan 0.000 0.410 179 D N 1.205 121.588 120.400 -0.029 0.000 2.348 179 D HA 0.297 4.938 4.640 0.000 0.000 0.253 179 D C 0.205 176.484 176.300 -0.034 0.000 1.161 179 D CA 0.218 54.206 54.000 -0.018 0.000 0.876 179 D CB 1.745 42.545 40.800 0.001 0.000 1.160 179 D HN 0.305 nan 8.370 nan 0.000 0.459 180 V N 4.488 124.383 119.914 -0.031 0.000 2.811 180 V HA 0.139 4.259 4.120 0.000 0.000 0.302 180 V C -1.930 174.150 176.094 -0.024 0.000 1.063 180 V CA -1.288 60.993 62.300 -0.032 0.000 1.088 180 V CB 0.965 32.782 31.823 -0.010 0.000 0.982 180 V HN 0.485 nan 8.190 nan 0.000 0.485 181 P HA 0.004 nan 4.420 nan 0.000 0.266 181 P C 0.032 177.325 177.300 -0.012 0.000 1.195 181 P CA 0.144 63.229 63.100 -0.025 0.000 0.768 181 P CB 0.731 32.411 31.700 -0.033 0.000 0.838 182 Q N 4.123 123.918 119.800 -0.008 0.000 2.197 182 Q HA -0.237 4.103 4.340 0.000 0.000 0.207 182 Q C 1.494 177.493 176.000 -0.001 0.000 0.984 182 Q CA 2.470 58.272 55.803 -0.002 0.000 0.869 182 Q CB -1.147 27.590 28.738 -0.002 0.000 0.906 182 Q HN 0.636 nan 8.270 nan 0.000 0.426 183 N N -1.559 117.138 118.700 -0.004 0.000 2.609 183 N HA -0.099 4.641 4.740 0.000 0.000 0.190 183 N C 1.056 176.566 175.510 0.001 0.000 1.157 183 N CA 1.128 54.177 53.050 -0.002 0.000 0.918 183 N CB -0.052 38.432 38.487 -0.004 0.000 0.978 183 N HN 0.367 nan 8.380 nan 0.000 0.448 184 M N -1.677 117.925 119.600 0.003 0.000 2.329 184 M HA 0.238 4.719 4.480 0.000 0.000 0.281 184 M C 1.804 178.113 176.300 0.015 0.000 1.088 184 M CA -0.280 55.027 55.300 0.012 0.000 1.108 184 M CB 0.401 33.008 32.600 0.012 0.000 1.657 184 M HN 0.030 nan 8.290 nan 0.000 0.579 185 R N 1.931 122.439 120.500 0.013 0.000 2.153 185 R HA -0.172 4.168 4.340 0.000 0.000 0.252 185 R C 1.930 178.238 176.300 0.013 0.000 1.158 185 R CA 2.325 58.436 56.100 0.018 0.000 0.975 185 R CB -0.554 29.755 30.300 0.014 0.000 0.871 185 R HN 0.368 nan 8.270 nan 0.000 0.450 186 A N -0.374 122.450 122.820 0.006 0.000 1.948 186 A HA -0.171 4.149 4.320 0.000 0.000 0.220 186 A C 1.135 178.716 177.584 -0.005 0.000 1.177 186 A CA 1.853 53.891 52.037 0.000 0.000 0.636 186 A CB -0.282 18.717 19.000 -0.001 0.000 0.815 186 A HN 0.451 nan 8.150 nan 0.000 0.449 187 D N -0.133 120.263 120.400 -0.007 0.000 2.634 187 D HA 0.288 4.928 4.640 0.000 0.000 0.318 187 D C -0.216 176.056 176.300 -0.047 0.000 1.226 187 D CA 0.353 54.336 54.000 -0.027 0.000 0.899 187 D CB 0.056 40.837 40.800 -0.032 0.000 1.025 187 D HN 0.402 nan 8.370 nan 0.000 0.501 188 T N -2.196 112.342 114.554 -0.026 0.000 2.940 188 T HA 0.548 4.898 4.350 0.000 0.000 0.288 188 T C 0.393 175.098 174.700 0.008 0.000 1.045 188 T CA -0.750 61.338 62.100 -0.021 0.000 1.018 188 T CB 0.836 69.747 68.868 0.071 0.000 1.151 188 T HN -0.120 nan 8.240 nan 0.000 0.529 189 F N 1.294 121.292 119.950 0.079 0.000 2.553 189 F HA 0.477 5.004 4.527 0.000 0.000 0.356 189 F C 1.261 177.068 175.800 0.011 0.000 1.142 189 F CA -0.082 57.948 58.000 0.051 0.000 1.322 189 F CB 0.095 39.144 39.000 0.082 0.000 1.126 189 F HN 0.919 nan 8.300 nan 0.000 0.599 190 K N 4.115 124.635 120.400 0.201 0.000 2.185 190 K HA 0.533 4.853 4.320 0.000 0.000 0.269 190 K C -1.076 175.474 176.600 -0.083 0.000 0.987 190 K CA -0.709 55.570 56.287 -0.014 0.000 0.865 190 K CB 0.444 32.913 32.500 -0.051 0.000 1.090 190 K HN 0.632 nan 8.250 nan 0.000 0.450 191 Y N -0.924 119.214 120.300 -0.270 0.000 2.458 191 Y HA 0.843 5.394 4.550 0.000 0.000 0.322 191 Y C 0.272 175.979 175.900 -0.323 0.000 1.259 191 Y CA -0.907 56.897 58.100 -0.494 0.000 1.302 191 Y CB 1.841 39.546 38.460 -1.259 0.000 1.314 191 Y HN 0.630 nan 8.280 nan 0.000 0.509 192 T N 0.076 114.681 114.554 0.084 0.000 2.853 192 T HA 0.218 4.569 4.350 0.000 0.000 0.311 192 T C -0.067 174.788 174.700 0.258 0.000 1.307 192 T CA -0.295 61.872 62.100 0.111 0.000 1.019 192 T CB 0.646 69.504 68.868 -0.017 0.000 1.264 192 T HN 1.023 nan 8.240 nan 0.000 0.497 193 H N 1.483 120.676 119.070 0.204 0.000 2.547 193 H HA 0.315 4.871 4.556 0.000 0.000 0.272 193 H C -0.063 175.343 175.328 0.130 0.000 0.971 193 H CA -0.040 56.128 56.048 0.200 0.000 1.245 193 H CB 0.137 30.007 29.762 0.180 0.000 1.440 193 H HN 0.629 nan 8.280 nan 0.000 0.540 194 E N 2.548 122.384 120.200 -0.606 0.000 2.463 194 E HA 0.046 4.397 4.350 0.000 0.000 0.248 194 E C -0.499 176.067 176.600 -0.057 0.000 1.106 194 E CA 0.280 56.455 56.400 -0.375 0.000 0.946 194 E CB 0.371 29.887 29.700 -0.305 0.000 0.971 194 E HN 0.417 nan 8.360 nan 0.000 0.478 195 K N 4.430 124.839 120.400 0.015 0.000 2.877 195 K HA 0.218 4.538 4.320 0.000 0.000 0.176 195 K C -2.371 174.380 176.600 0.252 0.000 1.075 195 K CA -1.434 54.887 56.287 0.057 0.000 0.939 195 K CB 0.989 33.369 32.500 -0.199 0.000 1.237 195 K HN 0.376 nan 8.250 nan 0.000 0.607 196 P HA -0.001 nan 4.420 nan 0.000 0.272 196 P C -0.417 177.067 177.300 0.306 0.000 1.230 196 P CA -0.214 63.010 63.100 0.206 0.000 0.788 196 P CB 0.827 32.598 31.700 0.119 0.000 0.949 197 Q N 0.042 119.931 119.800 0.148 0.000 2.432 197 Q HA 0.441 4.781 4.340 0.000 0.000 0.264 197 Q C 0.837 176.881 176.000 0.074 0.000 1.035 197 Q CA 0.748 56.593 55.803 0.071 0.000 0.908 197 Q CB 0.306 28.981 28.738 -0.105 0.000 1.280 197 Q HN 0.858 nan 8.270 nan 0.000 0.455 198 G N 0.271 109.079 108.800 0.013 0.000 2.292 198 G HA2 -0.042 3.918 3.960 0.000 0.000 0.194 198 G HA3 -0.042 3.918 3.960 0.000 0.000 0.194 198 G C -2.004 172.756 174.900 -0.233 0.000 1.329 198 G CA -0.874 44.172 45.100 -0.090 0.000 1.100 198 G HN 0.470 nan 8.290 nan 0.000 0.470 199 Y N -0.564 119.726 120.300 -0.017 0.000 2.562 199 Y HA 0.836 5.386 4.550 0.000 0.000 0.343 199 Y C -0.183 175.586 175.900 -0.219 0.000 1.025 199 Y CA -0.503 57.624 58.100 0.044 0.000 1.082 199 Y CB 2.201 40.681 38.460 0.033 0.000 1.264 199 Y HN 0.622 nan 8.280 nan 0.000 0.478 200 Y N -0.748 119.719 120.300 0.279 0.000 2.805 200 Y HA 0.655 5.205 4.550 0.000 0.000 0.323 200 Y C -0.422 175.579 175.900 0.169 0.000 1.279 200 Y CA -1.206 56.998 58.100 0.172 0.000 1.103 200 Y CB 1.901 40.436 38.460 0.124 0.000 1.324 200 Y HN 0.485 nan 8.280 nan 0.000 0.498 201 S N 0.565 116.441 115.700 0.294 0.000 2.595 201 S HA 0.822 5.292 4.470 0.000 0.000 0.281 201 S C -1.707 173.085 174.600 0.320 0.000 1.117 201 S CA -0.698 57.667 58.200 0.276 0.000 0.873 201 S CB 2.533 65.842 63.200 0.183 0.000 1.108 201 S HN 0.901 nan 8.310 nan 0.000 0.477 202 W N 1.259 122.583 121.300 0.040 0.000 3.003 202 W HA 0.489 5.149 4.660 0.000 0.000 0.362 202 W C 0.670 177.174 176.519 -0.025 0.000 1.213 202 W CA -0.746 56.600 57.345 0.002 0.000 1.157 202 W CB -0.361 29.109 29.460 0.017 0.000 1.493 202 W HN 0.879 nan 8.180 nan 0.000 0.589 203 H N 0.233 119.075 119.070 -0.380 0.000 2.394 203 H HA -0.189 4.367 4.556 0.000 0.000 0.297 203 H C 1.113 175.983 175.328 -0.762 0.000 1.113 203 H CA 2.604 58.265 56.048 -0.644 0.000 1.277 203 H CB 0.017 29.269 29.762 -0.851 0.000 1.370 203 H HN 0.336 nan 8.280 nan 0.000 0.506 204 H N -0.533 118.002 119.070 -0.890 0.000 2.533 204 H HA 0.238 4.794 4.556 0.001 0.000 0.271 204 H C 1.362 176.626 175.328 -0.107 0.000 1.000 204 H CA 0.718 56.465 56.048 -0.502 0.000 1.149 204 H CB 0.532 29.983 29.762 -0.520 0.000 1.375 204 H HN 0.599 nan 8.280 nan 0.000 0.582 205 G N 0.109 108.974 108.800 0.109 0.000 2.255 205 G HA2 0.067 4.027 3.960 0.000 0.000 0.216 205 G HA3 0.067 4.027 3.960 0.000 0.000 0.216 205 G C -1.033 174.098 174.900 0.386 0.000 1.307 205 G CA -0.441 44.794 45.100 0.226 0.000 1.162 205 G HN 0.452 nan 8.290 nan 0.000 0.494 206 A N -0.766 122.231 122.820 0.295 0.000 2.388 206 A HA 0.668 4.989 4.320 0.000 0.000 0.257 206 A C 0.037 177.837 177.584 0.360 0.000 1.095 206 A CA 0.242 52.455 52.037 0.293 0.000 0.791 206 A CB 0.905 19.995 19.000 0.149 0.000 1.029 206 A HN 1.734 nan 8.150 nan 0.000 0.489 207 V N 3.366 123.500 119.914 0.365 0.000 2.444 207 V HA 0.307 4.427 4.120 0.000 0.000 0.294 207 V C 0.098 176.420 176.094 0.381 0.000 1.022 207 V CA -0.516 61.935 62.300 0.252 0.000 0.850 207 V CB 1.267 33.111 31.823 0.036 0.000 0.992 207 V HN 1.038 nan 8.190 nan 0.000 0.426 208 Q N 3.090 123.039 119.800 0.247 0.000 2.259 208 Q HA 0.415 4.755 4.340 0.000 0.000 0.246 208 Q C -1.821 174.217 176.000 0.063 0.000 0.920 208 Q CA -0.499 55.274 55.803 -0.049 0.000 0.895 208 Q CB 1.350 29.991 28.738 -0.161 0.000 1.220 208 Q HN 0.708 nan 8.270 nan 0.000 0.439 209 Y N 2.596 122.764 120.300 -0.219 0.000 2.329 209 Y HA 0.433 4.984 4.550 0.001 0.000 0.328 209 Y C -1.438 174.264 175.900 -0.330 0.000 0.992 209 Y CA -0.674 57.191 58.100 -0.392 0.000 1.151 209 Y CB 1.381 39.580 38.460 -0.435 0.000 1.150 209 Y HN 0.814 nan 8.280 nan 0.000 0.450 210 E N 3.880 123.647 120.200 -0.723 0.000 2.375 210 E HA 0.295 4.646 4.350 0.000 0.000 0.280 210 E C -0.876 175.372 176.600 -0.587 0.000 0.972 210 E CA -0.566 55.486 56.400 -0.581 0.000 0.782 210 E CB 1.061 30.564 29.700 -0.329 0.000 1.229 210 E HN 0.773 nan 8.360 nan 0.000 0.439 211 N N 2.062 120.474 118.700 -0.481 0.000 2.721 211 N HA -0.272 4.468 4.740 0.000 0.000 0.249 211 N C 0.493 175.718 175.510 -0.476 0.000 1.072 211 N CA 0.684 53.507 53.050 -0.378 0.000 0.710 211 N CB -0.908 37.421 38.487 -0.262 0.000 0.993 211 N HN 0.888 nan 8.380 nan 0.000 0.547 212 G N -0.108 108.270 108.800 -0.703 0.000 2.155 212 G HA2 -0.379 3.581 3.960 0.000 0.000 0.257 212 G HA3 -0.379 3.581 3.960 0.000 0.000 0.257 212 G C -0.038 174.452 174.900 -0.684 0.000 0.983 212 G CA 0.794 45.502 45.100 -0.653 0.000 0.676 212 G HN 0.787 nan 8.290 nan 0.000 0.528 213 R N -1.331 118.727 120.500 -0.735 0.000 2.651 213 R HA 0.704 5.044 4.340 0.000 0.000 0.278 213 R C -1.146 174.965 176.300 -0.315 0.000 1.010 213 R CA -1.167 54.629 56.100 -0.508 0.000 0.896 213 R CB 1.002 31.028 30.300 -0.457 0.000 1.211 213 R HN 0.037 nan 8.270 nan 0.000 0.456 214 F N 1.343 121.322 119.950 0.050 0.000 2.396 214 F HA 0.424 4.951 4.527 0.000 0.000 0.343 214 F C 0.787 176.573 175.800 -0.023 0.000 1.104 214 F CA 0.192 58.211 58.000 0.030 0.000 1.161 214 F CB 2.011 40.959 39.000 -0.087 0.000 1.146 214 F HN 0.680 nan 8.300 nan 0.000 0.522 215 T N 0.342 114.986 114.554 0.150 0.000 2.903 215 T HA 0.816 5.166 4.350 0.000 0.000 0.299 215 T C -0.784 173.984 174.700 0.112 0.000 1.093 215 T CA -0.842 61.321 62.100 0.104 0.000 1.002 215 T CB 1.450 70.361 68.868 0.071 0.000 1.127 215 T HN 0.668 nan 8.240 nan 0.000 0.488 216 V N -2.273 117.721 119.914 0.132 0.000 3.167 216 V HA 0.919 5.039 4.120 0.000 0.000 0.310 216 V C -3.247 172.962 176.094 0.191 0.000 1.207 216 V CA -3.182 59.228 62.300 0.183 0.000 1.059 216 V CB 1.383 33.347 31.823 0.236 0.000 1.079 216 V HN 0.780 nan 8.190 nan 0.000 0.446 217 P HA 0.255 nan 4.420 nan 0.000 0.274 217 P C -0.894 176.490 177.300 0.140 0.000 1.231 217 P CA -0.382 62.809 63.100 0.152 0.000 0.790 217 P CB 0.394 32.176 31.700 0.138 0.000 0.951 218 K N 1.488 121.953 120.400 0.108 0.000 2.485 218 K HA 0.228 4.548 4.320 0.000 0.000 0.277 218 K C 1.015 177.655 176.600 0.066 0.000 0.990 218 K CA 0.882 57.224 56.287 0.091 0.000 0.994 218 K CB -0.734 31.809 32.500 0.072 0.000 0.906 218 K HN 0.749 nan 8.250 nan 0.000 0.488 219 G N 1.634 110.461 108.800 0.044 0.000 2.213 219 G HA2 -0.216 3.744 3.960 0.000 0.000 0.236 219 G HA3 -0.216 3.744 3.960 0.000 0.000 0.236 219 G C -0.393 174.484 174.900 -0.038 0.000 0.991 219 G CA 0.040 45.140 45.100 0.000 0.000 0.629 219 G HN 0.543 nan 8.290 nan 0.000 0.517 220 V N 0.813 120.737 119.914 0.016 0.000 2.459 220 V HA 0.825 4.945 4.120 0.000 0.000 0.295 220 V C 0.743 176.870 176.094 0.054 0.000 1.029 220 V CA 0.365 62.669 62.300 0.005 0.000 0.874 220 V CB 1.088 33.022 31.823 0.186 0.000 0.985 220 V HN 2.042 nan 8.190 nan 0.000 0.438 221 G N 3.423 112.129 108.800 -0.157 0.000 3.421 221 G HA2 0.508 4.468 3.960 0.000 0.000 0.686 221 G HA3 0.508 4.468 3.960 0.000 0.000 0.686 221 G C -0.570 173.641 174.900 -1.149 0.000 1.056 221 G CA 0.075 44.912 45.100 -0.439 0.000 0.891 221 G HN 1.847 nan 8.290 nan 0.000 0.514 222 A N 2.281 124.286 122.820 -1.358 0.000 2.511 222 A HA 0.873 5.194 4.320 0.000 0.000 0.293 222 A C 0.216 177.409 177.584 -0.651 0.000 1.098 222 A CA 0.120 51.488 52.037 -1.116 0.000 0.643 222 A CB 0.628 19.328 19.000 -0.500 0.000 1.302 222 A HN 1.782 nan 8.150 nan 0.000 0.446 223 K N -0.174 120.047 120.400 -0.299 0.000 2.543 223 K HA 0.270 4.590 4.320 0.000 0.000 0.279 223 K C 1.157 177.772 176.600 0.024 0.000 1.001 223 K CA 1.983 58.270 56.287 -0.001 0.000 1.088 223 K CB -0.230 32.286 32.500 0.027 0.000 0.863 223 K HN 2.280 nan 8.250 nan 0.000 0.488 224 G N 3.513 112.393 108.800 0.134 0.000 2.176 224 G HA2 -0.183 3.777 3.960 0.000 0.000 0.232 224 G HA3 -0.183 3.777 3.960 0.000 0.000 0.232 224 G C 0.291 175.352 174.900 0.268 0.000 0.986 224 G CA 0.243 45.422 45.100 0.132 0.000 0.643 224 G HN 0.768 nan 8.290 nan 0.000 0.522 225 D N 0.640 121.226 120.400 0.309 0.000 2.379 225 D HA 0.229 4.869 4.640 0.000 0.000 0.208 225 D C 1.008 177.643 176.300 0.560 0.000 1.065 225 D CA 0.410 54.663 54.000 0.422 0.000 0.848 225 D CB 0.413 41.441 40.800 0.381 0.000 0.949 225 D HN 0.302 nan 8.370 nan 0.000 0.509 226 S N -0.515 115.501 115.700 0.526 0.000 2.531 226 S HA 0.411 4.882 4.470 0.000 0.000 0.279 226 S C 1.379 176.175 174.600 0.327 0.000 1.305 226 S CA 0.530 58.985 58.200 0.425 0.000 1.058 226 S CB 1.327 64.747 63.200 0.366 0.000 0.899 226 S HN 0.435 nan 8.310 nan 0.000 0.493 227 G N 3.420 112.387 108.800 0.278 0.000 2.278 227 G HA2 -0.188 3.772 3.960 0.000 0.000 0.210 227 G HA3 -0.188 3.772 3.960 0.000 0.000 0.210 227 G C 0.043 175.098 174.900 0.258 0.000 1.000 227 G CA -0.658 44.599 45.100 0.262 0.000 0.635 227 G HN 0.619 nan 8.290 nan 0.000 0.495 228 R N 2.106 122.759 120.500 0.256 0.000 2.590 228 R HA 0.387 4.727 4.340 0.000 0.000 0.274 228 R C -2.132 174.257 176.300 0.148 0.000 1.061 228 R CA -0.565 55.621 56.100 0.144 0.000 1.081 228 R CB 0.637 31.021 30.300 0.140 0.000 0.984 228 R HN 0.273 nan 8.270 nan 0.000 0.448 229 P HA 0.284 nan 4.420 nan 0.000 0.283 229 P C -0.648 176.628 177.300 -0.040 0.000 1.271 229 P CA -0.378 62.683 63.100 -0.065 0.000 0.841 229 P CB 1.165 32.696 31.700 -0.282 0.000 1.122 230 I N 1.747 122.222 120.570 -0.159 0.000 2.389 230 I HA 0.347 4.517 4.170 0.000 0.000 0.288 230 I C 0.062 176.100 176.117 -0.131 0.000 0.999 230 I CA -0.799 60.404 61.300 -0.162 0.000 1.129 230 I CB 1.270 38.973 38.000 -0.495 0.000 1.288 230 I HN 0.080 nan 8.210 nan 0.000 0.444 231 L N 5.009 126.233 121.223 0.002 0.000 2.334 231 L HA 0.527 4.867 4.340 0.000 0.000 0.273 231 L C -0.469 176.527 176.870 0.211 0.000 1.013 231 L CA -1.067 53.796 54.840 0.039 0.000 0.816 231 L CB 1.509 43.567 42.059 -0.001 0.000 1.278 231 L HN 0.540 nan 8.230 nan 0.000 0.431 232 D N -0.181 120.348 120.400 0.214 0.000 2.423 232 D HA 0.066 4.706 4.640 0.000 0.000 0.255 232 D C 0.447 176.778 176.300 0.051 0.000 1.174 232 D CA -0.609 53.499 54.000 0.179 0.000 1.008 232 D CB 0.395 41.311 40.800 0.192 0.000 1.101 232 D HN 0.291 nan 8.370 nan 0.000 0.516 233 N N -0.604 118.084 118.700 -0.020 0.000 2.519 233 N HA -0.128 4.612 4.740 0.000 0.000 0.186 233 N C 0.813 176.330 175.510 0.011 0.000 1.062 233 N CA 0.667 53.712 53.050 -0.008 0.000 0.910 233 N CB -0.145 38.323 38.487 -0.033 0.000 0.958 233 N HN 0.531 nan 8.380 nan 0.000 0.445 234 Q N -0.796 119.015 119.800 0.018 0.000 2.320 234 Q HA 0.236 4.576 4.340 0.000 0.000 0.201 234 Q C 0.673 176.697 176.000 0.040 0.000 0.910 234 Q CA 0.203 56.018 55.803 0.021 0.000 0.946 234 Q CB 0.525 29.270 28.738 0.012 0.000 1.062 234 Q HN 0.318 nan 8.270 nan 0.000 0.503 235 G N 2.012 110.845 108.800 0.056 0.000 2.162 235 G HA2 -0.305 3.656 3.960 0.000 0.000 0.260 235 G HA3 -0.305 3.656 3.960 0.000 0.000 0.260 235 G C 0.023 174.978 174.900 0.091 0.000 0.976 235 G CA -0.064 45.090 45.100 0.090 0.000 0.655 235 G HN 0.253 nan 8.290 nan 0.000 0.533 236 R N -0.406 120.122 120.500 0.047 0.000 2.459 236 R HA 0.522 4.862 4.340 0.000 0.000 0.281 236 R C 0.258 176.535 176.300 -0.038 0.000 1.050 236 R CA -0.655 55.453 56.100 0.014 0.000 1.055 236 R CB 1.620 31.919 30.300 -0.001 0.000 1.045 236 R HN 0.065 nan 8.270 nan 0.000 0.495 237 V N 3.823 123.674 119.914 -0.106 0.000 2.455 237 V HA 0.010 4.130 4.120 0.000 0.000 0.273 237 V C 1.219 177.320 176.094 0.012 0.000 1.045 237 V CA -0.032 62.180 62.300 -0.147 0.000 0.976 237 V CB 1.305 32.992 31.823 -0.227 0.000 0.993 237 V HN 0.776 nan 8.190 nan 0.000 0.475 238 V N 1.739 121.645 119.914 -0.013 0.000 3.565 238 V HA 0.780 4.900 4.120 0.000 0.000 0.260 238 V C 0.583 176.670 176.094 -0.012 0.000 1.231 238 V CA 0.721 63.029 62.300 0.014 0.000 1.100 238 V CB -0.053 31.657 31.823 -0.187 0.000 0.807 238 V HN 0.988 nan 8.190 nan 0.000 0.454 239 A N -0.205 122.532 122.820 -0.137 0.000 2.586 239 A HA 0.797 5.117 4.320 0.000 0.000 0.291 239 A C -1.488 175.942 177.584 -0.257 0.000 1.062 239 A CA -0.572 51.287 52.037 -0.298 0.000 0.666 239 A CB 1.165 19.794 19.000 -0.618 0.000 1.281 239 A HN 0.238 nan 8.150 nan 0.000 0.421 240 I N 1.197 121.603 120.570 -0.274 0.000 2.436 240 I HA 0.403 4.573 4.170 0.000 0.000 0.289 240 I C -0.475 175.565 176.117 -0.130 0.000 1.010 240 I CA -1.069 60.138 61.300 -0.154 0.000 1.098 240 I CB 1.942 39.853 38.000 -0.148 0.000 1.266 240 I HN 0.389 nan 8.210 nan 0.000 0.434 241 V N 7.058 126.956 119.914 -0.027 0.000 2.614 241 V HA 0.164 4.284 4.120 0.000 0.000 0.291 241 V C 0.826 176.975 176.094 0.092 0.000 1.049 241 V CA 0.111 62.424 62.300 0.022 0.000 1.038 241 V CB 1.507 33.439 31.823 0.181 0.000 0.980 241 V HN 0.659 nan 8.190 nan 0.000 0.481 242 L N 3.181 124.421 121.223 0.028 0.000 2.878 242 L HA 0.573 4.914 4.340 0.000 0.000 0.253 242 L C 0.878 177.781 176.870 0.055 0.000 1.135 242 L CA 0.661 55.560 54.840 0.098 0.000 0.943 242 L CB 0.720 42.813 42.059 0.056 0.000 1.307 242 L HN 0.895 nan 8.230 nan 0.000 0.545 243 G N -0.900 107.734 108.800 -0.277 0.000 2.323 243 G HA2 0.477 4.437 3.960 0.000 0.000 0.291 243 G HA3 0.477 4.437 3.960 0.000 0.000 0.291 243 G C -1.366 172.610 174.900 -1.539 0.000 1.278 243 G CA 0.012 44.554 45.100 -0.929 0.000 0.860 243 G HN 0.130 nan 8.290 nan 0.000 0.504 244 G N -2.429 105.305 108.800 -1.776 0.000 2.441 244 G HA2 0.716 4.677 3.960 0.000 0.000 0.294 244 G HA3 0.716 4.677 3.960 0.000 0.000 0.294 244 G C -1.894 172.812 174.900 -0.324 0.000 1.393 244 G CA 0.500 45.041 45.100 -0.931 0.000 0.796 244 G HN 1.975 nan 8.290 nan 0.000 0.494 245 V N 0.072 119.982 119.914 -0.006 0.000 2.752 245 V HA 0.644 4.765 4.120 0.000 0.000 0.302 245 V C -0.802 175.378 176.094 0.144 0.000 1.133 245 V CA -0.923 61.436 62.300 0.098 0.000 0.919 245 V CB 1.651 33.480 31.823 0.011 0.000 1.026 245 V HN 1.066 nan 8.190 nan 0.000 0.429 246 N N 4.282 123.087 118.700 0.174 0.000 2.492 246 N HA 0.272 5.012 4.740 0.000 0.000 0.260 246 N C 0.091 175.656 175.510 0.092 0.000 1.215 246 N CA 0.516 53.651 53.050 0.141 0.000 0.923 246 N CB 0.794 39.358 38.487 0.129 0.000 1.092 246 N HN 0.795 nan 8.380 nan 0.000 0.448 247 E N 1.734 121.982 120.200 0.080 0.000 3.575 247 E HA 0.284 4.634 4.350 0.000 0.000 0.201 247 E C 0.441 177.072 176.600 0.051 0.000 0.999 247 E CA -0.236 56.198 56.400 0.056 0.000 1.315 247 E CB 0.309 30.039 29.700 0.050 0.000 1.146 247 E HN 0.861 nan 8.360 nan 0.000 0.453 248 G N 1.868 110.700 108.800 0.054 0.000 3.035 248 G HA2 -0.368 3.592 3.960 0.000 0.000 0.242 248 G HA3 -0.368 3.592 3.960 0.000 0.000 0.242 248 G C 1.077 176.008 174.900 0.053 0.000 1.524 248 G CA 0.112 45.239 45.100 0.046 0.000 1.038 248 G HN 0.397 nan 8.290 nan 0.000 0.561 249 S N 0.957 116.687 115.700 0.050 0.000 2.527 249 S HA 0.354 4.824 4.470 0.000 0.000 0.222 249 S C 1.082 175.725 174.600 0.071 0.000 0.985 249 S CA 1.239 59.472 58.200 0.055 0.000 0.921 249 S CB 0.080 63.309 63.200 0.048 0.000 0.772 249 S HN 0.722 nan 8.310 nan 0.000 0.529 250 R N 0.094 120.639 120.500 0.075 0.000 2.888 250 R HA 0.573 4.913 4.340 0.000 0.000 0.266 250 R C -1.253 175.113 176.300 0.109 0.000 1.020 250 R CA -0.472 55.684 56.100 0.093 0.000 0.963 250 R CB 1.607 31.953 30.300 0.077 0.000 1.197 250 R HN 0.059 nan 8.270 nan 0.000 0.481 251 T N 1.016 115.654 114.554 0.140 0.000 2.815 251 T HA 0.423 4.773 4.350 0.000 0.000 0.289 251 T C -0.432 174.360 174.700 0.155 0.000 1.000 251 T CA -0.532 61.675 62.100 0.179 0.000 0.958 251 T CB 1.540 70.573 68.868 0.275 0.000 0.944 251 T HN 0.652 nan 8.240 nan 0.000 0.442 252 A N 4.250 127.139 122.820 0.116 0.000 2.354 252 A HA 0.740 5.060 4.320 0.000 0.000 0.269 252 A C -0.088 177.528 177.584 0.053 0.000 1.109 252 A CA -0.498 51.597 52.037 0.097 0.000 0.800 252 A CB 0.172 19.231 19.000 0.099 0.000 1.045 252 A HN 0.848 nan 8.150 nan 0.000 0.489 253 L N 1.423 122.686 121.223 0.067 0.000 2.344 253 L HA 0.523 4.863 4.340 0.000 0.000 0.272 253 L C 0.710 177.574 176.870 -0.010 0.000 1.035 253 L CA -0.516 54.295 54.840 -0.049 0.000 0.807 253 L CB 1.821 43.847 42.059 -0.055 0.000 1.237 253 L HN 0.677 nan 8.230 nan 0.000 0.442 254 S N 1.624 117.217 115.700 -0.178 0.000 2.480 254 S HA 0.744 5.215 4.470 0.000 0.000 0.286 254 S C -0.613 173.934 174.600 -0.088 0.000 1.180 254 S CA -0.552 57.558 58.200 -0.150 0.000 1.075 254 S CB 0.926 63.971 63.200 -0.257 0.000 0.996 254 S HN 0.476 nan 8.310 nan 0.000 0.487 255 V N 2.320 122.221 119.914 -0.022 0.000 3.216 255 V HA 0.873 4.993 4.120 0.000 0.000 0.302 255 V C -0.809 175.227 176.094 -0.097 0.000 1.286 255 V CA -0.903 61.354 62.300 -0.072 0.000 1.048 255 V CB 1.411 33.178 31.823 -0.094 0.000 1.081 255 V HN 0.875 nan 8.190 nan 0.000 0.442 256 V N 0.229 120.004 119.914 -0.232 0.000 2.495 256 V HA 0.848 4.969 4.120 0.000 0.000 0.298 256 V C -0.332 175.396 176.094 -0.610 0.000 1.031 256 V CA -0.447 61.629 62.300 -0.373 0.000 0.871 256 V CB 1.109 32.654 31.823 -0.464 0.000 0.988 256 V HN 1.053 nan 8.190 nan 0.000 0.432 257 M N 2.933 122.170 119.600 -0.604 0.000 2.777 257 M HA 0.680 5.160 4.480 0.000 0.000 0.288 257 M C -1.246 174.580 176.300 -0.791 0.000 1.181 257 M CA -0.445 54.503 55.300 -0.586 0.000 0.758 257 M CB 2.574 35.075 32.600 -0.165 0.000 1.757 257 M HN 0.596 nan 8.290 nan 0.000 0.453 258 W N 1.796 123.018 121.300 -0.130 0.000 2.839 258 W HA 0.335 4.995 4.660 0.001 0.000 0.334 258 W C -0.876 175.653 176.519 0.016 0.000 1.064 258 W CA -0.929 56.339 57.345 -0.128 0.000 1.236 258 W CB 1.518 30.848 29.460 -0.216 0.000 1.405 258 W HN 0.700 nan 8.180 nan 0.000 0.478 259 N N 0.062 118.872 118.700 0.183 0.000 2.495 259 N HA 0.119 4.859 4.740 0.000 0.000 0.294 259 N C 0.839 176.403 175.510 0.089 0.000 1.276 259 N CA -0.206 52.929 53.050 0.141 0.000 0.973 259 N CB 0.467 38.989 38.487 0.058 0.000 1.143 259 N HN 0.350 nan 8.380 nan 0.000 0.589 260 E N -0.178 119.967 120.200 -0.093 0.000 2.048 260 E HA -0.224 4.127 4.350 0.000 0.000 0.202 260 E C 0.864 177.388 176.600 -0.127 0.000 1.021 260 E CA 1.733 57.940 56.400 -0.323 0.000 0.825 260 E CB -0.258 29.303 29.700 -0.232 0.000 0.756 260 E HN 0.484 nan 8.360 nan 0.000 0.454 261 K N -0.387 119.994 120.400 -0.031 0.000 2.616 261 K HA 0.029 4.349 4.320 0.000 0.000 0.192 261 K C 0.879 177.526 176.600 0.077 0.000 1.031 261 K CA 0.676 56.972 56.287 0.016 0.000 1.004 261 K CB -0.299 32.211 32.500 0.016 0.000 0.810 261 K HN 0.362 nan 8.250 nan 0.000 0.497 262 G N 0.096 108.978 108.800 0.136 0.000 2.198 262 G HA2 -0.249 3.711 3.960 0.000 0.000 0.260 262 G HA3 -0.249 3.711 3.960 0.000 0.000 0.260 262 G C -0.024 174.985 174.900 0.182 0.000 1.025 262 G CA 0.213 45.452 45.100 0.231 0.000 0.769 262 G HN 0.148 nan 8.290 nan 0.000 0.507 263 V N 0.664 120.643 119.914 0.108 0.000 2.509 263 V HA 0.494 4.614 4.120 0.000 0.000 0.284 263 V C 1.215 177.232 176.094 -0.128 0.000 1.047 263 V CA -0.088 62.215 62.300 0.004 0.000 0.952 263 V CB 1.561 33.378 31.823 -0.011 0.000 0.988 263 V HN 0.320 nan 8.190 nan 0.000 0.469 264 T N 4.461 118.818 114.554 -0.328 0.000 2.916 264 T HA 0.392 4.742 4.350 0.000 0.000 0.303 264 T C -0.172 174.253 174.700 -0.459 0.000 1.025 264 T CA 0.138 61.841 62.100 -0.662 0.000 1.142 264 T CB 0.670 68.993 68.868 -0.908 0.000 0.947 264 T HN 0.443 nan 8.240 nan 0.000 0.544 265 V N 3.673 123.362 119.914 -0.375 0.000 2.925 265 V HA 0.568 4.688 4.120 0.000 0.000 0.311 265 V C -0.177 175.888 176.094 -0.047 0.000 1.104 265 V CA -0.988 61.262 62.300 -0.083 0.000 0.954 265 V CB 2.408 34.199 31.823 -0.054 0.000 1.022 265 V HN 0.731 nan 8.190 nan 0.000 0.427 266 K N 2.167 122.627 120.400 0.100 0.000 2.318 266 K HA 0.651 4.972 4.320 0.000 0.000 0.249 266 K C -2.173 174.476 176.600 0.083 0.000 0.942 266 K CA -0.680 55.648 56.287 0.068 0.000 0.808 266 K CB 2.225 34.781 32.500 0.094 0.000 1.189 266 K HN 0.676 nan 8.250 nan 0.000 0.428 267 Y N 1.124 121.402 120.300 -0.036 0.000 2.386 267 Y HA 0.367 4.918 4.550 0.000 0.000 0.334 267 Y C -1.605 174.267 175.900 -0.048 0.000 1.002 267 Y CA -0.334 57.748 58.100 -0.030 0.000 1.068 267 Y CB 2.190 40.649 38.460 -0.002 0.000 1.203 267 Y HN 0.501 nan 8.280 nan 0.000 0.443 268 T N 8.691 122.644 114.554 -1.001 0.000 2.881 268 T HA 0.407 4.757 4.350 0.000 0.000 0.291 268 T C -2.790 171.401 174.700 -0.848 0.000 0.990 268 T CA -1.326 60.339 62.100 -0.724 0.000 0.976 268 T CB 1.568 70.208 68.868 -0.380 0.000 0.970 268 T HN 0.392 nan 8.240 nan 0.000 0.438 269 P HA 0.165 nan 4.420 nan 0.000 0.270 269 P C -0.015 177.168 177.300 -0.194 0.000 1.223 269 P CA -0.574 62.363 63.100 -0.271 0.000 0.785 269 P CB 0.546 32.203 31.700 -0.071 0.000 0.923 270 E N 1.821 121.958 120.200 -0.104 0.000 2.414 270 E HA -0.080 4.270 4.350 0.000 0.000 0.263 270 E C 0.058 176.616 176.600 -0.071 0.000 1.000 270 E CA -0.049 56.303 56.400 -0.080 0.000 0.914 270 E CB -0.246 29.430 29.700 -0.039 0.000 0.948 270 E HN 0.333 nan 8.360 nan 0.000 0.444 271 N N 1.605 120.262 118.700 -0.071 0.000 2.708 271 N HA -0.238 4.502 4.740 0.000 0.000 0.249 271 N C -0.532 174.935 175.510 -0.071 0.000 1.097 271 N CA 0.883 53.898 53.050 -0.058 0.000 0.710 271 N CB -2.149 36.320 38.487 -0.030 0.000 1.032 271 N HN 0.418 nan 8.380 nan 0.000 0.551 272 C N 1.459 120.690 119.300 -0.116 0.000 2.676 272 C HA 0.244 4.704 4.460 0.000 0.000 0.416 272 C C 0.912 175.804 174.990 -0.162 0.000 1.299 272 C CA -0.318 58.605 59.018 -0.159 0.000 2.048 272 C CB -0.151 27.454 27.740 -0.226 0.000 2.713 272 C HN 0.467 nan 8.230 nan 0.000 0.624 273 E N 3.940 124.024 120.200 -0.192 0.000 2.212 273 E HA 0.350 4.701 4.350 0.000 0.000 0.268 273 E C -1.288 175.140 176.600 -0.286 0.000 0.902 273 E CA -0.562 55.746 56.400 -0.153 0.000 0.779 273 E CB 0.896 30.602 29.700 0.011 0.000 1.172 273 E HN 0.714 nan 8.360 nan 0.000 0.409 274 Q N 2.741 122.378 119.800 -0.271 0.000 2.402 274 Q HA 0.079 4.419 4.340 0.000 0.000 0.238 274 Q C -0.658 175.291 176.000 -0.086 0.000 1.126 274 Q CA -0.500 55.021 55.803 -0.471 0.000 0.904 274 Q CB 0.264 28.403 28.738 -0.998 0.000 1.357 274 Q HN 0.444 nan 8.270 nan 0.000 0.491 275 W N 0.000 121.340 121.300 0.067 0.000 2.388 275 W HA 0.000 4.660 4.660 0.000 0.000 0.303 275 W CA 0.000 57.449 57.345 0.173 0.000 1.226 275 W CB 0.000 29.579 29.460 0.198 0.000 1.126 275 W HN 0.000 nan 8.180 nan 0.000 0.535