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 2q2b_1_B DATA FIRST_RESID 177 DATA SEQUENCE EPNTVSYSQS SLIHLVGPXX XXXXGFVHGG VTMKLMDEVA GIVAARHCKT DATA SEQUENCE NIVTASVDAI NFHDKIRKGC VITISGRMTF TSNKSMEIEV LVDADPVVDX DATA SEQUENCE XXKRYRAASA FFTYVSLNQE GKPMPVPQLV PETEDEKKRF EEGKGRYLQM 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 177 E HA 0.000 nan 4.350 nan 0.000 0.291 177 E C 0.000 176.477 176.600 -0.205 0.000 1.382 177 E CA 0.000 56.365 56.400 -0.058 0.000 0.976 177 E CB 0.000 29.720 29.700 0.034 0.000 0.812 178 P HA 0.193 nan 4.420 nan 0.000 0.270 178 P C -0.414 176.564 177.300 -0.536 0.000 1.223 178 P CA 0.327 62.753 63.100 -1.123 0.000 0.785 178 P CB 0.263 31.455 31.700 -0.847 0.000 0.923 179 N N -3.245 115.192 118.700 -0.439 0.000 2.800 179 N HA -0.148 4.595 4.740 0.005 0.000 0.250 179 N C -0.238 175.336 175.510 0.106 0.000 1.078 179 N CA 1.315 54.322 53.050 -0.073 0.000 0.804 179 N CB -1.953 36.453 38.487 -0.134 0.000 1.135 179 N HN 0.623 nan 8.380 nan 0.000 0.565 180 T N -4.281 110.337 114.554 0.107 0.000 2.936 180 T HA 0.596 4.949 4.350 0.005 0.000 0.282 180 T C 1.420 176.234 174.700 0.190 0.000 1.003 180 T CA -0.598 61.586 62.100 0.139 0.000 1.005 180 T CB 1.753 70.681 68.868 0.100 0.000 1.097 180 T HN -0.142 nan 8.240 nan 0.000 0.532 181 V N 1.270 121.267 119.914 0.138 0.000 2.295 181 V HA -0.172 3.951 4.120 0.005 0.000 0.246 181 V C 2.933 179.092 176.094 0.109 0.000 1.049 181 V CA 2.381 64.748 62.300 0.111 0.000 1.024 181 V CB -1.237 30.640 31.823 0.090 0.000 0.648 181 V HN 1.018 nan 8.190 nan 0.000 0.447 182 S N -1.212 114.553 115.700 0.109 0.000 2.419 182 S HA -0.209 4.264 4.470 0.005 0.000 0.233 182 S C 1.793 176.459 174.600 0.109 0.000 1.016 182 S CA 1.537 59.790 58.200 0.088 0.000 0.974 182 S CB -0.481 62.767 63.200 0.080 0.000 0.786 182 S HN 0.691 nan 8.310 nan 0.000 0.492 183 Y N 2.948 123.267 120.300 0.033 0.000 2.200 183 Y HA -0.129 4.424 4.550 0.004 0.000 0.290 183 Y C 2.309 178.224 175.900 0.025 0.000 1.137 183 Y CA 1.428 59.545 58.100 0.029 0.000 1.163 183 Y CB -0.185 38.298 38.460 0.038 0.000 0.988 183 Y HN 0.335 nan 8.280 nan 0.000 0.518 184 S N -0.980 114.754 115.700 0.058 0.000 2.578 184 S HA 0.165 4.638 4.470 0.005 0.000 0.231 184 S C 0.327 174.903 174.600 -0.041 0.000 0.994 184 S CA -0.617 57.561 58.200 -0.037 0.000 0.956 184 S CB -0.348 62.925 63.200 0.122 0.000 0.870 184 S HN 0.426 nan 8.310 nan 0.000 0.494 185 Q N 1.978 121.766 119.800 -0.021 0.000 2.264 185 Q HA 0.228 4.571 4.340 0.005 0.000 0.296 185 Q C -0.783 175.184 176.000 -0.055 0.000 1.103 185 Q CA 0.456 56.243 55.803 -0.027 0.000 0.967 185 Q CB 0.227 28.960 28.738 -0.008 0.000 1.090 185 Q HN 0.441 nan 8.270 nan 0.000 0.379 186 S N 1.528 117.192 115.700 -0.060 0.000 2.599 186 S HA 0.748 5.221 4.470 0.005 0.000 0.287 186 S C -1.406 173.158 174.600 -0.061 0.000 1.105 186 S CA -0.768 57.391 58.200 -0.069 0.000 0.899 186 S CB 2.021 65.168 63.200 -0.089 0.000 1.100 186 S HN 0.700 nan 8.310 nan 0.000 0.482 187 S N 1.092 116.761 115.700 -0.051 0.000 2.550 187 S HA 0.779 5.251 4.470 0.005 0.000 0.270 187 S C -1.608 172.981 174.600 -0.018 0.000 1.145 187 S CA -0.878 57.299 58.200 -0.038 0.000 0.852 187 S CB 0.641 63.823 63.200 -0.031 0.000 1.119 187 S HN 0.540 nan 8.310 nan 0.000 0.465 188 L N 1.510 122.737 121.223 0.008 0.000 2.341 188 L HA 0.702 5.044 4.340 0.005 0.000 0.267 188 L C -1.021 175.919 176.870 0.116 0.000 1.009 188 L CA -1.066 53.820 54.840 0.076 0.000 0.819 188 L CB 1.879 44.028 42.059 0.150 0.000 1.323 188 L HN 0.680 nan 8.230 nan 0.000 0.425 189 I N 0.718 121.362 120.570 0.124 0.000 2.478 189 I HA 0.371 4.544 4.170 0.005 0.000 0.287 189 I C -1.252 174.902 176.117 0.062 0.000 1.042 189 I CA -0.579 60.776 61.300 0.092 0.000 1.067 189 I CB 1.872 39.875 38.000 0.006 0.000 1.233 189 I HN 0.517 nan 8.210 nan 0.000 0.431 190 H N 5.087 124.141 119.070 -0.026 0.000 2.600 190 H HA 0.458 5.016 4.556 0.004 0.000 0.357 190 H C -0.792 174.527 175.328 -0.015 0.000 1.106 190 H CA -0.546 55.490 56.048 -0.019 0.000 1.193 190 H CB 2.558 32.309 29.762 -0.018 0.000 1.594 190 H HN 0.432 nan 8.280 nan 0.000 0.526 191 L N 3.996 125.251 121.223 0.054 0.000 2.313 191 L HA 0.235 4.578 4.340 0.005 0.000 0.282 191 L C -0.565 176.347 176.870 0.069 0.000 1.092 191 L CA -0.672 54.193 54.840 0.042 0.000 0.831 191 L CB 0.358 42.424 42.059 0.011 0.000 1.159 191 L HN 0.408 nan 8.230 nan 0.000 0.442 192 V N 6.028 125.979 119.914 0.061 0.000 2.439 192 V HA 0.229 4.352 4.120 0.005 0.000 0.271 192 V C 1.067 177.190 176.094 0.049 0.000 1.040 192 V CA -0.022 62.312 62.300 0.057 0.000 1.002 192 V CB 0.641 32.496 31.823 0.054 0.000 1.000 192 V HN 0.943 nan 8.190 nan 0.000 0.477 193 G N 6.355 115.183 108.800 0.045 0.000 2.557 193 G HA2 0.678 4.641 3.960 0.005 0.000 0.302 193 G HA3 0.678 4.641 3.960 0.005 0.000 0.302 193 G C -2.054 172.870 174.900 0.039 0.000 1.311 193 G CA -0.893 44.229 45.100 0.038 0.000 1.030 193 G HN 0.628 nan 8.290 nan 0.000 0.509 202 F N 1.160 121.126 119.950 0.027 0.000 2.551 202 F HA 0.627 5.157 4.527 0.004 0.000 0.316 202 F C 0.391 176.208 175.800 0.028 0.000 1.089 202 F CA -1.850 56.167 58.000 0.029 0.000 0.915 202 F CB 2.161 41.173 39.000 0.020 0.000 1.186 202 F HN 0.250 nan 8.300 nan 0.000 0.456 203 V N 2.490 122.539 119.914 0.225 0.000 2.488 203 V HA 0.121 4.244 4.120 0.005 0.000 0.277 203 V C 0.061 176.190 176.094 0.059 0.000 1.046 203 V CA -0.613 61.742 62.300 0.092 0.000 0.986 203 V CB 0.101 31.944 31.823 0.033 0.000 0.989 203 V HN 0.824 nan 8.190 nan 0.000 0.475 204 H N 2.530 121.610 119.070 0.017 0.000 2.732 204 H HA 0.396 4.955 4.556 0.004 0.000 0.351 204 H C 1.318 176.578 175.328 -0.112 0.000 1.090 204 H CA 0.128 56.147 56.048 -0.049 0.000 1.431 204 H CB 0.923 30.666 29.762 -0.032 0.000 1.447 204 H HN 0.593 nan 8.280 nan 0.000 0.582 205 G N 2.643 111.339 108.800 -0.173 0.000 2.547 205 G HA2 -0.387 3.576 3.960 0.005 0.000 0.221 205 G HA3 -0.387 3.576 3.960 0.005 0.000 0.221 205 G C 1.741 176.618 174.900 -0.039 0.000 1.140 205 G CA 0.827 45.681 45.100 -0.411 0.000 0.760 205 G HN 0.903 nan 8.290 nan 0.000 0.583 206 G N 0.200 109.055 108.800 0.091 0.000 2.505 206 G HA2 -0.224 3.739 3.960 0.005 0.000 0.220 206 G HA3 -0.224 3.739 3.960 0.005 0.000 0.220 206 G C 1.795 176.643 174.900 -0.085 0.000 1.145 206 G CA 1.382 46.541 45.100 0.097 0.000 0.761 206 G HN 0.391 nan 8.290 nan 0.000 0.571 207 V N 0.744 120.429 119.914 -0.382 0.000 2.295 207 V HA -0.176 3.947 4.120 0.005 0.000 0.246 207 V C 3.186 179.225 176.094 -0.091 0.000 1.049 207 V CA 2.416 64.572 62.300 -0.241 0.000 1.024 207 V CB -0.868 30.769 31.823 -0.309 0.000 0.648 207 V HN 0.427 nan 8.190 nan 0.000 0.447 208 T N -0.217 114.318 114.554 -0.031 0.000 2.746 208 T HA -0.231 4.122 4.350 0.005 0.000 0.267 208 T C 1.885 176.645 174.700 0.101 0.000 1.039 208 T CA 1.890 64.027 62.100 0.061 0.000 1.142 208 T CB -0.300 68.690 68.868 0.203 0.000 0.866 208 T HN 0.306 nan 8.240 nan 0.000 0.444 209 M N 0.720 120.424 119.600 0.174 0.000 2.080 209 M HA -0.118 4.365 4.480 0.005 0.000 0.260 209 M C 2.405 178.800 176.300 0.159 0.000 1.068 209 M CA 1.625 57.047 55.300 0.205 0.000 1.109 209 M CB -0.320 32.416 32.600 0.226 0.000 1.342 209 M HN 0.126 nan 8.290 nan 0.000 0.405 210 K N 0.988 121.440 120.400 0.086 0.000 2.032 210 K HA -0.167 4.156 4.320 0.005 0.000 0.209 210 K C 1.736 178.332 176.600 -0.008 0.000 1.048 210 K CA 1.437 57.753 56.287 0.049 0.000 0.927 210 K CB -0.235 32.277 32.500 0.020 0.000 0.712 210 K HN 0.283 nan 8.250 nan 0.000 0.441 211 L N 0.541 121.727 121.223 -0.062 0.000 2.131 211 L HA -0.167 4.176 4.340 0.005 0.000 0.210 211 L C 2.598 179.392 176.870 -0.126 0.000 1.092 211 L CA 1.118 55.869 54.840 -0.148 0.000 0.759 211 L CB -0.247 41.662 42.059 -0.251 0.000 0.903 211 L HN 0.326 nan 8.230 nan 0.000 0.435 212 M N -0.797 118.767 119.600 -0.060 0.000 2.175 212 M HA -0.209 4.274 4.480 0.005 0.000 0.264 212 M C 1.852 177.923 176.300 -0.383 0.000 1.063 212 M CA 1.681 56.920 55.300 -0.102 0.000 1.119 212 M CB -0.395 32.283 32.600 0.131 0.000 1.377 212 M HN 0.165 nan 8.290 nan 0.000 0.415 213 D N 0.317 120.571 120.400 -0.243 0.000 2.144 213 D HA -0.160 4.483 4.640 0.005 0.000 0.200 213 D C 1.731 177.909 176.300 -0.203 0.000 0.978 213 D CA 1.354 55.169 54.000 -0.308 0.000 0.833 213 D CB 0.168 41.020 40.800 0.085 0.000 0.961 213 D HN 0.276 nan 8.370 nan 0.000 0.470 214 E N -0.647 119.474 120.200 -0.132 0.000 2.038 214 E HA -0.165 4.188 4.350 0.005 0.000 0.195 214 E C 2.248 178.755 176.600 -0.155 0.000 1.000 214 E CA 1.332 57.669 56.400 -0.105 0.000 0.803 214 E CB -0.049 29.605 29.700 -0.076 0.000 0.750 214 E HN 0.114 nan 8.360 nan 0.000 0.448 215 V N 0.918 120.720 119.914 -0.186 0.000 2.287 215 V HA -0.317 3.806 4.120 0.005 0.000 0.248 215 V C 2.256 178.185 176.094 -0.274 0.000 1.053 215 V CA 1.859 64.044 62.300 -0.191 0.000 1.027 215 V CB -0.878 30.848 31.823 -0.161 0.000 0.646 215 V HN 0.405 nan 8.190 nan 0.000 0.447 216 A N 0.612 123.184 122.820 -0.412 0.000 1.892 216 A HA -0.178 4.145 4.320 0.005 0.000 0.218 216 A C 2.447 179.612 177.584 -0.698 0.000 1.188 216 A CA 2.206 53.927 52.037 -0.526 0.000 0.631 216 A CB -1.372 17.171 19.000 -0.762 0.000 0.822 216 A HN 0.553 nan 8.150 nan 0.000 0.447 217 G N -0.198 108.259 108.800 -0.571 0.000 2.440 217 G HA2 -0.205 3.758 3.960 0.005 0.000 0.218 217 G HA3 -0.205 3.758 3.960 0.005 0.000 0.218 217 G C 1.523 176.215 174.900 -0.347 0.000 1.154 217 G CA 1.194 45.987 45.100 -0.513 0.000 0.767 217 G HN 0.506 nan 8.290 nan 0.000 0.552 218 I N 0.215 120.637 120.570 -0.247 0.000 2.202 218 I HA -0.117 4.056 4.170 0.005 0.000 0.242 218 I C 2.771 178.790 176.117 -0.163 0.000 1.091 218 I CA 0.769 61.971 61.300 -0.164 0.000 1.368 218 I CB -0.277 37.649 38.000 -0.123 0.000 1.058 218 I HN 0.126 nan 8.210 nan 0.000 0.410 219 V N 0.924 120.724 119.914 -0.190 0.000 2.490 219 V HA -0.252 3.871 4.120 0.005 0.000 0.250 219 V C 2.479 178.501 176.094 -0.119 0.000 1.061 219 V CA 2.086 64.302 62.300 -0.140 0.000 1.064 219 V CB -0.367 31.379 31.823 -0.128 0.000 0.670 219 V HN 0.390 nan 8.190 nan 0.000 0.461 220 A N 0.019 122.698 122.820 -0.234 0.000 1.897 220 A HA 0.139 4.462 4.320 0.005 0.000 0.215 220 A C 2.469 180.025 177.584 -0.048 0.000 1.181 220 A CA 1.818 53.748 52.037 -0.178 0.000 0.620 220 A CB -1.024 17.721 19.000 -0.425 0.000 0.821 220 A HN 0.920 nan 8.150 nan 0.000 0.443 221 A N -0.311 122.458 122.820 -0.086 0.000 1.930 221 A HA -0.124 4.199 4.320 0.005 0.000 0.217 221 A C 2.229 179.815 177.584 0.003 0.000 1.175 221 A CA 1.435 53.455 52.037 -0.028 0.000 0.627 221 A CB -0.418 18.555 19.000 -0.045 0.000 0.815 221 A HN 0.518 nan 8.150 nan 0.000 0.443 222 R N -1.927 118.568 120.500 -0.007 0.000 2.115 222 R HA -0.120 4.223 4.340 0.005 0.000 0.230 222 R C 2.189 178.577 176.300 0.147 0.000 1.111 222 R CA 1.532 57.635 56.100 0.006 0.000 0.976 222 R CB -0.365 29.881 30.300 -0.089 0.000 0.870 222 R HN 0.809 nan 8.270 nan 0.000 0.445 223 H N -0.366 118.742 119.070 0.063 0.000 2.333 223 H HA -0.092 4.466 4.556 0.004 0.000 0.302 223 H C 2.026 177.399 175.328 0.075 0.000 1.075 223 H CA 1.969 58.083 56.048 0.110 0.000 1.348 223 H CB 0.059 29.847 29.762 0.042 0.000 1.393 223 H HN 0.386 nan 8.280 nan 0.000 0.509 224 C N -1.692 117.636 119.300 0.047 0.000 3.019 224 C HA 0.473 4.936 4.460 0.005 0.000 0.295 224 C C 1.254 176.241 174.990 -0.006 0.000 1.256 224 C CA 0.010 59.017 59.018 -0.020 0.000 1.706 224 C CB 0.060 27.841 27.740 0.070 0.000 2.153 224 C HN 0.568 nan 8.230 nan 0.000 0.618 225 K N 1.230 121.641 120.400 0.019 0.000 3.472 225 K HA -0.162 4.161 4.320 0.005 0.000 0.315 225 K C 0.419 177.028 176.600 0.015 0.000 1.320 225 K CA 1.469 57.766 56.287 0.016 0.000 0.962 225 K CB -2.226 30.281 32.500 0.012 0.000 1.251 225 K HN 0.922 nan 8.250 nan 0.000 0.443 226 T N -1.638 112.930 114.554 0.022 0.000 2.897 226 T HA 0.443 4.796 4.350 0.005 0.000 0.278 226 T C 0.282 175.002 174.700 0.033 0.000 0.981 226 T CA -0.413 61.702 62.100 0.026 0.000 0.973 226 T CB 1.303 70.189 68.868 0.030 0.000 1.092 226 T HN 0.330 nan 8.240 nan 0.000 0.543 227 N N 0.127 118.848 118.700 0.035 0.000 2.479 227 N HA 0.296 5.039 4.740 0.005 0.000 0.257 227 N C -0.784 174.766 175.510 0.066 0.000 1.232 227 N CA -0.554 52.522 53.050 0.043 0.000 0.920 227 N CB 0.301 38.809 38.487 0.036 0.000 1.105 227 N HN 0.550 nan 8.380 nan 0.000 0.444 228 I N 2.272 122.895 120.570 0.088 0.000 2.582 228 I HA 0.531 4.704 4.170 0.005 0.000 0.292 228 I C -1.074 175.169 176.117 0.209 0.000 1.066 228 I CA -0.949 60.444 61.300 0.154 0.000 1.053 228 I CB 1.745 39.823 38.000 0.131 0.000 1.241 228 I HN 0.546 nan 8.210 nan 0.000 0.421 229 V N 5.511 125.561 119.914 0.227 0.000 2.971 229 V HA 0.504 4.627 4.120 0.005 0.000 0.309 229 V C -0.316 175.644 176.094 -0.224 0.000 1.130 229 V CA -0.335 62.016 62.300 0.086 0.000 0.964 229 V CB 2.671 34.512 31.823 0.030 0.000 1.029 229 V HN 0.866 nan 8.190 nan 0.000 0.427 230 T N 5.095 119.332 114.554 -0.529 0.000 2.870 230 T HA 0.442 4.795 4.350 0.005 0.000 0.300 230 T C 0.913 175.408 174.700 -0.342 0.000 0.989 230 T CA 0.422 62.000 62.100 -0.870 0.000 1.139 230 T CB 1.500 70.059 68.868 -0.514 0.000 0.920 230 T HN 0.984 nan 8.240 nan 0.000 0.537 231 A N 3.359 126.025 122.820 -0.257 0.000 1.901 231 A HA 0.457 4.780 4.320 0.005 0.000 0.210 231 A C 1.204 178.745 177.584 -0.072 0.000 1.208 231 A CA 0.521 52.499 52.037 -0.100 0.000 0.644 231 A CB 0.042 19.022 19.000 -0.032 0.000 0.863 231 A HN 0.922 nan 8.150 nan 0.000 0.454 232 S N -2.213 113.447 115.700 -0.068 0.000 2.588 232 S HA 0.605 5.078 4.470 0.005 0.000 0.269 232 S C -1.354 173.182 174.600 -0.107 0.000 1.157 232 S CA -0.399 57.760 58.200 -0.068 0.000 0.824 232 S CB 1.326 64.502 63.200 -0.040 0.000 1.126 232 S HN 0.635 nan 8.310 nan 0.000 0.464 233 V N 1.402 121.201 119.914 -0.191 0.000 2.656 233 V HA 0.687 4.810 4.120 0.005 0.000 0.307 233 V C -1.220 174.732 176.094 -0.236 0.000 1.051 233 V CA -0.607 61.456 62.300 -0.396 0.000 0.893 233 V CB 1.740 33.125 31.823 -0.730 0.000 0.999 233 V HN 0.990 nan 8.190 nan 0.000 0.426 234 D N 1.703 121.995 120.400 -0.180 0.000 2.490 234 D HA 0.726 5.368 4.640 0.005 0.000 0.232 234 D C 0.337 176.606 176.300 -0.052 0.000 1.053 234 D CA 0.222 54.182 54.000 -0.066 0.000 0.914 234 D CB 1.725 42.535 40.800 0.016 0.000 1.431 234 D HN 1.107 nan 8.370 nan 0.000 0.483 235 A N 1.324 124.126 122.820 -0.030 0.000 2.511 235 A HA -0.214 4.109 4.320 0.005 0.000 0.297 235 A C 0.164 177.662 177.584 -0.143 0.000 1.476 235 A CA 0.291 52.307 52.037 -0.035 0.000 0.757 235 A CB -1.895 17.146 19.000 0.069 0.000 1.072 235 A HN 0.479 nan 8.150 nan 0.000 0.413 236 I N 1.000 121.452 120.570 -0.198 0.000 2.494 236 I HA 0.036 4.208 4.170 0.005 0.000 0.289 236 I C 0.154 176.042 176.117 -0.383 0.000 1.106 236 I CA 0.076 61.176 61.300 -0.333 0.000 1.369 236 I CB 0.082 37.896 38.000 -0.310 0.000 1.410 236 I HN 0.379 nan 8.210 nan 0.000 0.523 237 N N 7.228 125.620 118.700 -0.514 0.000 2.417 237 N HA 0.372 5.115 4.740 0.005 0.000 0.274 237 N C -0.913 174.114 175.510 -0.805 0.000 0.987 237 N CA -0.411 52.316 53.050 -0.538 0.000 0.912 237 N CB 1.381 39.565 38.487 -0.505 0.000 1.177 237 N HN 0.266 nan 8.380 nan 0.000 0.490 238 F N 1.535 121.313 119.950 -0.287 0.000 2.375 238 F HA 0.247 4.777 4.527 0.004 0.000 0.362 238 F C 1.661 177.347 175.800 -0.190 0.000 1.129 238 F CA -0.454 57.421 58.000 -0.207 0.000 1.154 238 F CB 0.613 39.556 39.000 -0.095 0.000 1.205 238 F HN 0.581 nan 8.300 nan 0.000 0.513 239 H N 0.325 119.460 119.070 0.107 0.000 2.333 239 H HA -0.030 4.529 4.556 0.005 0.000 0.302 239 H C 0.563 175.942 175.328 0.084 0.000 1.075 239 H CA 1.497 57.590 56.048 0.076 0.000 1.348 239 H CB 0.293 30.087 29.762 0.054 0.000 1.393 239 H HN 0.592 nan 8.280 nan 0.000 0.509 240 D N -0.875 119.665 120.400 0.234 0.000 2.838 240 D HA 0.036 4.679 4.640 0.005 0.000 0.334 240 D C -0.867 175.496 176.300 0.104 0.000 1.315 240 D CA -0.850 53.214 54.000 0.107 0.000 0.917 240 D CB 1.223 42.021 40.800 -0.004 0.000 1.435 240 D HN -0.010 nan 8.370 nan 0.000 0.517 241 K N 0.570 120.914 120.400 -0.093 0.000 2.355 241 K HA 0.356 4.679 4.320 0.005 0.000 0.270 241 K C 0.142 176.716 176.600 -0.043 0.000 1.003 241 K CA -0.209 55.930 56.287 -0.247 0.000 0.957 241 K CB 0.602 32.578 32.500 -0.874 0.000 0.939 241 K HN 0.450 nan 8.250 nan 0.000 0.482 242 I N 2.908 123.470 120.570 -0.014 0.000 2.330 242 I HA 0.265 4.438 4.170 0.005 0.000 0.289 242 I C 0.506 176.695 176.117 0.120 0.000 1.001 242 I CA -0.725 60.633 61.300 0.096 0.000 1.193 242 I CB 1.150 39.194 38.000 0.072 0.000 1.345 242 I HN 0.347 nan 8.210 nan 0.000 0.461 243 R N 5.223 125.827 120.500 0.173 0.000 2.573 243 R HA 0.336 4.679 4.340 0.005 0.000 0.272 243 R C -0.047 176.352 176.300 0.164 0.000 1.009 243 R CA -0.978 55.263 56.100 0.236 0.000 1.059 243 R CB 1.504 31.945 30.300 0.236 0.000 1.112 243 R HN 0.498 nan 8.270 nan 0.000 0.517 244 K N 0.524 121.014 120.400 0.151 0.000 2.414 244 K HA 0.024 4.347 4.320 0.005 0.000 0.272 244 K C 0.490 177.140 176.600 0.083 0.000 0.993 244 K CA 0.786 57.131 56.287 0.097 0.000 0.964 244 K CB 0.502 33.047 32.500 0.075 0.000 0.925 244 K HN 0.778 nan 8.250 nan 0.000 0.487 245 G N 1.515 110.354 108.800 0.064 0.000 2.137 245 G HA2 -0.243 3.720 3.960 0.005 0.000 0.237 245 G HA3 -0.243 3.720 3.960 0.005 0.000 0.237 245 G C -0.103 174.831 174.900 0.057 0.000 1.002 245 G CA 0.087 45.219 45.100 0.054 0.000 0.702 245 G HN 0.706 nan 8.290 nan 0.000 0.515 246 C N -0.020 119.316 119.300 0.060 0.000 2.366 246 C HA 0.753 5.216 4.460 0.005 0.000 0.345 246 C C 0.957 175.964 174.990 0.028 0.000 1.209 246 C CA -0.263 58.782 59.018 0.046 0.000 2.050 246 C CB 1.277 29.046 27.740 0.047 0.000 2.359 246 C HN 1.100 nan 8.230 nan 0.000 0.527 247 V N 4.707 124.628 119.914 0.011 0.000 2.394 247 V HA 0.717 4.840 4.120 0.005 0.000 0.282 247 V C -0.305 175.782 176.094 -0.012 0.000 1.031 247 V CA -0.265 62.041 62.300 0.009 0.000 0.881 247 V CB 0.948 32.774 31.823 0.005 0.000 0.982 247 V HN 0.791 nan 8.190 nan 0.000 0.451 248 I N 2.488 123.063 120.570 0.007 0.000 2.377 248 I HA 0.647 4.820 4.170 0.005 0.000 0.293 248 I C 0.053 176.170 176.117 -0.000 0.000 0.987 248 I CA -0.287 61.000 61.300 -0.022 0.000 1.185 248 I CB 1.768 39.751 38.000 -0.030 0.000 1.341 248 I HN 0.542 nan 8.210 nan 0.000 0.455 249 T N 7.451 121.987 114.554 -0.030 0.000 2.728 249 T HA 0.537 4.890 4.350 0.005 0.000 0.296 249 T C -0.089 174.591 174.700 -0.032 0.000 0.940 249 T CA -0.033 62.055 62.100 -0.021 0.000 1.013 249 T CB 0.456 69.305 68.868 -0.032 0.000 0.912 249 T HN 0.390 nan 8.240 nan 0.000 0.484 250 I N 3.251 123.808 120.570 -0.023 0.000 2.337 250 I HA 0.278 4.451 4.170 0.005 0.000 0.285 250 I C 0.412 176.500 176.117 -0.048 0.000 1.041 250 I CA -0.035 61.237 61.300 -0.045 0.000 1.199 250 I CB 0.997 38.958 38.000 -0.065 0.000 1.370 250 I HN 0.454 nan 8.210 nan 0.000 0.470 251 S N 3.711 119.381 115.700 -0.050 0.000 2.509 251 S HA 0.861 5.334 4.470 0.005 0.000 0.297 251 S C 0.177 174.744 174.600 -0.055 0.000 1.118 251 S CA -0.752 57.419 58.200 -0.048 0.000 1.074 251 S CB 1.739 64.917 63.200 -0.037 0.000 1.038 251 S HN 0.761 nan 8.310 nan 0.000 0.498 252 G N 1.818 110.583 108.800 -0.059 0.000 2.687 252 G HA2 0.676 4.639 3.960 0.005 0.000 0.301 252 G HA3 0.676 4.639 3.960 0.005 0.000 0.301 252 G C -1.234 173.642 174.900 -0.040 0.000 1.416 252 G CA -1.053 44.010 45.100 -0.061 0.000 1.005 252 G HN 0.670 nan 8.290 nan 0.000 0.509 253 R N 1.098 121.592 120.500 -0.011 0.000 2.673 253 R HA 0.709 5.052 4.340 0.005 0.000 0.281 253 R C -0.361 175.951 176.300 0.020 0.000 0.991 253 R CA -1.083 55.021 56.100 0.007 0.000 0.896 253 R CB 1.855 32.171 30.300 0.027 0.000 1.201 253 R HN 0.465 nan 8.270 nan 0.000 0.457 254 M N 2.045 121.642 119.600 -0.005 0.000 2.238 254 M HA 0.093 4.576 4.480 0.005 0.000 0.347 254 M C 0.415 176.724 176.300 0.015 0.000 1.173 254 M CA 0.627 55.906 55.300 -0.035 0.000 1.147 254 M CB 1.200 33.711 32.600 -0.150 0.000 1.547 254 M HN 1.024 nan 8.290 nan 0.000 0.455 255 T N 1.732 116.300 114.554 0.024 0.000 2.999 255 T HA 0.284 4.637 4.350 0.005 0.000 0.247 255 T C -0.131 174.531 174.700 -0.064 0.000 1.012 255 T CA -0.237 61.891 62.100 0.048 0.000 1.048 255 T CB 0.204 69.139 68.868 0.112 0.000 1.020 255 T HN 0.609 nan 8.240 nan 0.000 0.478 256 F N 1.953 121.667 119.950 -0.394 0.000 2.688 256 F HA 0.523 5.053 4.527 0.006 0.000 0.308 256 F C -1.909 173.590 175.800 -0.502 0.000 1.117 256 F CA -0.635 56.878 58.000 -0.813 0.000 0.976 256 F CB 1.683 40.149 39.000 -0.890 0.000 1.291 256 F HN 0.155 nan 8.300 nan 0.000 0.439 257 T N 1.502 115.159 114.554 -1.494 0.000 2.841 257 T HA 0.615 4.968 4.350 0.005 0.000 0.285 257 T C -0.209 173.538 174.700 -1.588 0.000 0.991 257 T CA -0.189 61.215 62.100 -1.160 0.000 0.966 257 T CB 1.337 69.922 68.868 -0.471 0.000 0.962 257 T HN 0.882 nan 8.240 nan 0.000 0.438 258 S N 2.781 117.746 115.700 -1.226 0.000 2.598 258 S HA 0.266 4.739 4.470 0.005 0.000 0.267 258 S C 1.282 175.669 174.600 -0.356 0.000 1.189 258 S CA -0.146 57.580 58.200 -0.790 0.000 1.010 258 S CB 0.226 62.886 63.200 -0.900 0.000 1.084 258 S HN 0.692 nan 8.310 nan 0.000 0.541 259 N N 0.386 118.986 118.700 -0.166 0.000 2.080 259 N HA -0.002 4.741 4.740 0.005 0.000 0.189 259 N C 1.329 176.810 175.510 -0.047 0.000 1.036 259 N CA 1.498 54.509 53.050 -0.065 0.000 0.846 259 N CB -0.249 38.240 38.487 0.003 0.000 1.015 259 N HN 0.642 nan 8.380 nan 0.000 0.423 260 K N -0.922 119.466 120.400 -0.020 0.000 2.353 260 K HA 0.171 4.494 4.320 0.005 0.000 0.195 260 K C -0.080 176.523 176.600 0.005 0.000 1.031 260 K CA -0.071 56.221 56.287 0.009 0.000 1.079 260 K CB 0.620 33.146 32.500 0.043 0.000 0.857 260 K HN 0.203 nan 8.250 nan 0.000 0.535 261 S N 0.053 115.726 115.700 -0.046 0.000 2.599 261 S HA 0.666 5.139 4.470 0.005 0.000 0.294 261 S C -0.601 173.917 174.600 -0.136 0.000 1.094 261 S CA -0.967 57.217 58.200 -0.027 0.000 0.931 261 S CB 1.745 64.985 63.200 0.066 0.000 1.093 261 S HN -0.026 nan 8.310 nan 0.000 0.488 262 M N 1.720 121.291 119.600 -0.047 0.000 2.326 262 M HA 0.491 4.974 4.480 0.005 0.000 0.306 262 M C -0.639 175.670 176.300 0.015 0.000 1.054 262 M CA -0.292 54.943 55.300 -0.109 0.000 0.922 262 M CB 2.311 34.864 32.600 -0.078 0.000 1.632 262 M HN 0.823 nan 8.290 nan 0.000 0.436 263 E N 3.096 123.290 120.200 -0.010 0.000 2.204 263 E HA 0.695 5.048 4.350 0.005 0.000 0.276 263 E C -1.614 175.058 176.600 0.120 0.000 0.974 263 E CA -0.523 55.951 56.400 0.124 0.000 0.815 263 E CB 1.500 31.288 29.700 0.146 0.000 1.119 263 E HN 0.637 nan 8.360 nan 0.000 0.393 264 I N 3.343 124.055 120.570 0.236 0.000 2.534 264 I HA 0.148 4.321 4.170 0.005 0.000 0.286 264 I C -0.501 175.792 176.117 0.294 0.000 1.094 264 I CA -0.482 60.931 61.300 0.189 0.000 1.055 264 I CB 2.010 40.074 38.000 0.107 0.000 1.225 264 I HN 0.502 nan 8.210 nan 0.000 0.435 265 E N 5.937 126.281 120.200 0.240 0.000 2.259 265 E HA 0.470 4.823 4.350 0.005 0.000 0.281 265 E C -1.405 175.205 176.600 0.017 0.000 1.027 265 E CA -0.452 56.013 56.400 0.107 0.000 0.838 265 E CB 1.372 31.124 29.700 0.086 0.000 1.066 265 E HN 0.340 nan 8.360 nan 0.000 0.401 266 V N 6.514 126.420 119.914 -0.014 0.000 2.448 266 V HA 0.346 4.469 4.120 0.005 0.000 0.295 266 V C -0.239 175.814 176.094 -0.069 0.000 1.025 266 V CA -0.707 61.577 62.300 -0.026 0.000 0.859 266 V CB 1.297 33.125 31.823 0.008 0.000 0.988 266 V HN 0.617 nan 8.190 nan 0.000 0.431 267 L N 5.237 126.422 121.223 -0.064 0.000 2.322 267 L HA 0.708 5.051 4.340 0.005 0.000 0.281 267 L C -0.702 176.136 176.870 -0.054 0.000 1.014 267 L CA -0.867 53.937 54.840 -0.061 0.000 0.815 267 L CB 2.096 44.123 42.059 -0.053 0.000 1.247 267 L HN 0.327 nan 8.230 nan 0.000 0.421 268 V N 1.616 121.500 119.914 -0.050 0.000 2.417 268 V HA 0.399 4.522 4.120 0.005 0.000 0.291 268 V C -0.700 175.348 176.094 -0.077 0.000 1.024 268 V CA -0.621 61.645 62.300 -0.056 0.000 0.861 268 V CB 1.817 33.612 31.823 -0.047 0.000 0.985 268 V HN 0.622 nan 8.190 nan 0.000 0.436 269 D N 3.268 123.605 120.400 -0.104 0.000 2.248 269 D HA 0.739 5.382 4.640 0.005 0.000 0.246 269 D C -0.253 175.905 176.300 -0.236 0.000 1.027 269 D CA -0.053 53.850 54.000 -0.162 0.000 0.853 269 D CB 2.381 43.115 40.800 -0.110 0.000 1.243 269 D HN 0.709 nan 8.370 nan 0.000 0.462 270 A N 1.741 124.285 122.820 -0.461 0.000 2.331 270 A HA 0.457 4.780 4.320 0.005 0.000 0.320 270 A C -0.777 176.590 177.584 -0.361 0.000 1.138 270 A CA -0.636 51.104 52.037 -0.494 0.000 0.790 270 A CB 1.168 19.696 19.000 -0.788 0.000 1.206 270 A HN 0.419 nan 8.150 nan 0.000 0.470 271 D N 3.494 123.810 120.400 -0.140 0.000 2.420 271 D HA 0.376 5.019 4.640 0.005 0.000 0.255 271 D C -2.813 173.499 176.300 0.020 0.000 1.185 271 D CA -1.236 52.742 54.000 -0.037 0.000 0.904 271 D CB 1.812 42.594 40.800 -0.031 0.000 1.102 271 D HN 0.155 nan 8.370 nan 0.000 0.534 272 P HA -0.044 nan 4.420 nan 0.000 0.266 272 P C 1.258 178.589 177.300 0.051 0.000 1.195 272 P CA -0.232 62.917 63.100 0.081 0.000 0.768 272 P CB 1.163 32.930 31.700 0.112 0.000 0.838 273 V N 2.682 122.621 119.914 0.043 0.000 2.500 273 V HA -0.004 4.119 4.120 0.005 0.000 0.243 273 V C 0.828 176.940 176.094 0.030 0.000 1.039 273 V CA 1.156 63.474 62.300 0.030 0.000 1.053 273 V CB -0.825 31.012 31.823 0.024 0.000 0.695 273 V HN 0.328 nan 8.190 nan 0.000 0.463 274 V N -0.246 119.688 119.914 0.034 0.000 2.481 274 V HA 0.530 4.652 4.120 0.005 0.000 0.286 274 V C 0.050 176.166 176.094 0.037 0.000 1.042 274 V CA -0.484 61.834 62.300 0.031 0.000 0.928 274 V CB 0.569 32.409 31.823 0.028 0.000 0.986 274 V HN 0.732 nan 8.190 nan 0.000 0.462 280 R N 1.081 121.664 120.500 0.139 0.000 2.543 280 R HA 0.198 4.541 4.340 0.005 0.000 0.277 280 R C -0.836 175.579 176.300 0.192 0.000 1.074 280 R CA 0.035 56.209 56.100 0.122 0.000 1.076 280 R CB 0.224 30.541 30.300 0.028 0.000 0.993 280 R HN 0.101 nan 8.270 nan 0.000 0.459 281 Y N -0.509 119.790 120.300 -0.000 0.000 2.571 281 Y HA 0.445 4.998 4.550 0.005 0.000 0.341 281 Y C -1.130 174.769 175.900 -0.001 0.000 1.076 281 Y CA -1.770 56.327 58.100 -0.005 0.000 1.029 281 Y CB 0.932 39.390 38.460 -0.003 0.000 1.308 281 Y HN 0.622 nan 8.280 nan 0.000 0.461 282 R N 1.770 122.309 120.500 0.064 0.000 2.370 282 R HA 0.595 4.938 4.340 0.005 0.000 0.309 282 R C 0.101 176.482 176.300 0.135 0.000 1.059 282 R CA 0.839 56.946 56.100 0.010 0.000 0.981 282 R CB 0.805 31.084 30.300 -0.035 0.000 0.972 282 R HN 0.943 nan 8.270 nan 0.000 0.437 283 A N 3.344 126.193 122.820 0.049 0.000 2.035 283 A HA 0.569 4.892 4.320 0.005 0.000 0.208 283 A C 0.152 177.835 177.584 0.165 0.000 1.206 283 A CA 0.801 52.920 52.037 0.136 0.000 0.773 283 A CB 0.199 19.186 19.000 -0.021 0.000 0.878 283 A HN 0.760 nan 8.150 nan 0.000 0.469 284 A N -0.826 122.045 122.820 0.084 0.000 2.612 284 A HA 0.666 4.989 4.320 0.005 0.000 0.293 284 A C -0.602 176.912 177.584 -0.117 0.000 1.075 284 A CA 0.208 52.153 52.037 -0.153 0.000 0.680 284 A CB 0.699 19.525 19.000 -0.291 0.000 1.279 284 A HN 1.306 nan 8.150 nan 0.000 0.411 285 S N -0.414 115.121 115.700 -0.274 0.000 2.550 285 S HA 0.974 5.447 4.470 0.005 0.000 0.270 285 S C -0.592 173.823 174.600 -0.308 0.000 1.145 285 S CA -0.105 57.975 58.200 -0.200 0.000 0.852 285 S CB 1.537 64.695 63.200 -0.070 0.000 1.119 285 S HN 2.559 nan 8.310 nan 0.000 0.465 286 A N 0.938 123.584 122.820 -0.289 0.000 2.606 286 A HA 0.801 5.124 4.320 0.005 0.000 0.293 286 A C -2.003 175.399 177.584 -0.304 0.000 1.082 286 A CA -0.745 51.126 52.037 -0.278 0.000 0.685 286 A CB 0.932 19.828 19.000 -0.173 0.000 1.284 286 A HN 0.714 nan 8.150 nan 0.000 0.408 287 F N 0.726 120.656 119.950 -0.033 0.000 2.402 287 F HA 0.630 5.160 4.527 0.004 0.000 0.355 287 F C -0.645 175.151 175.800 -0.008 0.000 1.123 287 F CA -0.487 57.540 58.000 0.044 0.000 1.021 287 F CB 1.358 40.366 39.000 0.014 0.000 1.160 287 F HN 0.397 nan 8.300 nan 0.000 0.451 288 F N 1.308 121.394 119.950 0.227 0.000 2.415 288 F HA 0.381 4.911 4.527 0.005 0.000 0.348 288 F C 0.598 176.530 175.800 0.219 0.000 1.119 288 F CA -0.745 57.375 58.000 0.199 0.000 1.069 288 F CB 1.836 40.991 39.000 0.258 0.000 1.124 288 F HN 0.261 nan 8.300 nan 0.000 0.472 289 T N 4.406 119.130 114.554 0.284 0.000 2.743 289 T HA 0.439 4.792 4.350 0.005 0.000 0.292 289 T C -0.906 173.899 174.700 0.174 0.000 0.972 289 T CA -0.148 62.087 62.100 0.224 0.000 0.967 289 T CB -0.108 68.852 68.868 0.153 0.000 0.926 289 T HN 0.389 nan 8.240 nan 0.000 0.459 290 Y N 2.874 123.239 120.300 0.108 0.000 2.534 290 Y HA 0.715 5.267 4.550 0.003 0.000 0.329 290 Y C 0.004 175.934 175.900 0.050 0.000 1.154 290 Y CA -0.734 57.415 58.100 0.081 0.000 1.192 290 Y CB 2.025 40.522 38.460 0.060 0.000 1.275 290 Y HN 0.443 nan 8.280 nan 0.000 0.491 291 V N 1.494 121.529 119.914 0.201 0.000 2.733 291 V HA 0.281 4.404 4.120 0.005 0.000 0.306 291 V C -0.916 175.255 176.094 0.128 0.000 1.084 291 V CA -0.811 61.559 62.300 0.117 0.000 0.905 291 V CB 2.130 33.986 31.823 0.055 0.000 1.010 291 V HN 0.723 nan 8.190 nan 0.000 0.424 292 S N 6.225 121.983 115.700 0.098 0.000 2.475 292 S HA 0.704 5.177 4.470 0.005 0.000 0.281 292 S C -0.717 173.919 174.600 0.059 0.000 1.198 292 S CA -0.423 57.827 58.200 0.083 0.000 1.063 292 S CB 0.208 63.450 63.200 0.070 0.000 0.972 292 S HN 0.532 nan 8.310 nan 0.000 0.486 293 L N 5.976 127.232 121.223 0.055 0.000 2.325 293 L HA 0.493 4.836 4.340 0.005 0.000 0.278 293 L C 1.016 177.905 176.870 0.032 0.000 1.023 293 L CA -0.936 53.928 54.840 0.041 0.000 0.811 293 L CB 1.362 43.445 42.059 0.041 0.000 1.249 293 L HN 0.771 nan 8.230 nan 0.000 0.431 294 N N 1.563 120.279 118.700 0.026 0.000 2.285 294 N HA -0.038 4.705 4.740 0.005 0.000 0.262 294 N C 0.120 175.641 175.510 0.020 0.000 1.299 294 N CA -0.614 52.448 53.050 0.020 0.000 0.930 294 N CB 0.764 39.261 38.487 0.017 0.000 1.157 294 N HN 0.646 nan 8.380 nan 0.000 0.532 295 Q N -0.844 118.966 119.800 0.016 0.000 2.415 295 Q HA -0.009 4.334 4.340 0.005 0.000 0.206 295 Q C 0.026 176.035 176.000 0.014 0.000 0.946 295 Q CA 0.598 56.410 55.803 0.015 0.000 0.951 295 Q CB 0.273 29.019 28.738 0.012 0.000 1.026 295 Q HN 0.580 nan 8.270 nan 0.000 0.510 296 E N -2.096 118.112 120.200 0.014 0.000 2.933 296 E HA 0.277 4.630 4.350 0.005 0.000 0.301 296 E C 0.877 177.486 176.600 0.015 0.000 0.836 296 E CA 0.562 56.970 56.400 0.013 0.000 1.213 296 E CB -0.281 29.426 29.700 0.012 0.000 2.349 296 E HN 0.188 nan 8.360 nan 0.000 0.558 297 G N 0.012 108.821 108.800 0.015 0.000 2.443 297 G HA2 0.116 4.079 3.960 0.005 0.000 0.188 297 G HA3 0.116 4.079 3.960 0.005 0.000 0.188 297 G C -0.403 174.508 174.900 0.018 0.000 1.654 297 G CA -0.442 44.668 45.100 0.016 0.000 0.685 297 G HN -0.072 nan 8.290 nan 0.000 0.694 298 K N 2.266 122.676 120.400 0.017 0.000 2.604 298 K HA 0.002 4.324 4.320 0.005 0.000 0.278 298 K C -2.321 174.293 176.600 0.023 0.000 0.975 298 K CA -0.511 55.788 56.287 0.019 0.000 1.066 298 K CB 0.062 32.572 32.500 0.018 0.000 0.840 298 K HN 0.216 nan 8.250 nan 0.000 0.491 299 P HA 0.052 nan 4.420 nan 0.000 0.276 299 P C 0.049 177.367 177.300 0.030 0.000 1.243 299 P CA -0.006 63.114 63.100 0.032 0.000 0.768 299 P CB 0.456 32.178 31.700 0.037 0.000 0.856 300 M N 4.494 124.111 119.600 0.029 0.000 2.163 300 M HA 0.381 4.864 4.480 0.005 0.000 0.305 300 M C -2.054 174.259 176.300 0.023 0.000 1.166 300 M CA -2.029 53.285 55.300 0.023 0.000 1.132 300 M CB -0.547 32.065 32.600 0.021 0.000 1.413 300 M HN 0.156 nan 8.290 nan 0.000 0.478 301 P HA 0.197 nan 4.420 nan 0.000 0.270 301 P C -0.871 176.435 177.300 0.010 0.000 1.223 301 P CA -0.282 62.825 63.100 0.011 0.000 0.785 301 P CB 0.786 32.490 31.700 0.006 0.000 0.923 302 V N 3.511 123.427 119.914 0.004 0.000 2.495 302 V HA 0.294 4.417 4.120 0.005 0.000 0.298 302 V C -2.130 173.975 176.094 0.017 0.000 1.031 302 V CA -2.105 60.207 62.300 0.019 0.000 0.871 302 V CB 1.437 33.270 31.823 0.017 0.000 0.988 302 V HN 0.519 nan 8.190 nan 0.000 0.432 303 P HA 0.086 nan 4.420 nan 0.000 0.263 303 P C -0.419 176.934 177.300 0.088 0.000 1.195 303 P CA -0.050 63.032 63.100 -0.029 0.000 0.762 303 P CB 0.279 31.859 31.700 -0.201 0.000 0.799 304 Q N 1.678 121.503 119.800 0.042 0.000 2.421 304 Q HA 0.253 4.596 4.340 0.005 0.000 0.255 304 Q C -0.454 175.636 176.000 0.150 0.000 1.013 304 Q CA -0.161 55.685 55.803 0.071 0.000 0.895 304 Q CB 0.399 29.159 28.738 0.035 0.000 1.271 304 Q HN 0.362 nan 8.270 nan 0.000 0.460 305 L N 1.967 123.291 121.223 0.168 0.000 2.305 305 L HA 0.467 4.810 4.340 0.005 0.000 0.284 305 L C -1.123 175.874 176.870 0.212 0.000 1.013 305 L CA -0.576 54.392 54.840 0.214 0.000 0.819 305 L CB 1.739 43.872 42.059 0.123 0.000 1.227 305 L HN 0.334 nan 8.230 nan 0.000 0.417 306 V N 8.202 128.196 119.914 0.133 0.000 2.328 306 V HA 0.605 4.728 4.120 0.005 0.000 0.278 306 V C -2.164 173.980 176.094 0.083 0.000 1.021 306 V CA -1.892 60.449 62.300 0.069 0.000 0.838 306 V CB 1.236 33.069 31.823 0.017 0.000 0.999 306 V HN 0.790 nan 8.190 nan 0.000 0.447 307 P HA 0.359 nan 4.420 nan 0.000 0.272 307 P C -0.086 177.232 177.300 0.031 0.000 1.230 307 P CA 0.021 63.169 63.100 0.081 0.000 0.788 307 P CB 0.953 32.702 31.700 0.082 0.000 0.949 308 E N -1.405 118.819 120.200 0.039 0.000 2.879 308 E HA 0.036 4.389 4.350 0.005 0.000 0.206 308 E C 0.424 177.038 176.600 0.022 0.000 0.969 308 E CA 0.118 56.532 56.400 0.024 0.000 1.496 308 E CB 0.053 29.770 29.700 0.028 0.000 1.454 308 E HN 0.403 nan 8.360 nan 0.000 0.750 309 T N 0.141 114.714 114.554 0.033 0.000 2.849 309 T HA 0.064 4.416 4.350 0.005 0.000 0.284 309 T C 0.977 175.695 174.700 0.031 0.000 1.004 309 T CA -0.022 62.096 62.100 0.029 0.000 1.021 309 T CB 1.130 70.018 68.868 0.033 0.000 1.013 309 T HN 0.028 nan 8.240 nan 0.000 0.527 310 E N 0.688 120.904 120.200 0.025 0.000 2.077 310 E HA -0.139 4.214 4.350 0.005 0.000 0.193 310 E C 1.536 178.158 176.600 0.037 0.000 0.989 310 E CA 1.596 58.011 56.400 0.025 0.000 0.800 310 E CB -0.007 29.704 29.700 0.019 0.000 0.746 310 E HN 0.661 nan 8.360 nan 0.000 0.452 311 D N 0.504 120.928 120.400 0.041 0.000 2.144 311 D HA -0.151 4.492 4.640 0.005 0.000 0.199 311 D C 1.620 177.964 176.300 0.073 0.000 0.984 311 D CA 0.985 55.016 54.000 0.051 0.000 0.834 311 D CB -0.086 40.741 40.800 0.046 0.000 0.955 311 D HN 0.198 nan 8.370 nan 0.000 0.465 312 E N 0.059 120.306 120.200 0.078 0.000 2.110 312 E HA -0.210 4.143 4.350 0.005 0.000 0.193 312 E C 1.868 178.553 176.600 0.141 0.000 0.988 312 E CA 0.922 57.389 56.400 0.111 0.000 0.804 312 E CB 0.052 29.813 29.700 0.102 0.000 0.745 312 E HN 0.084 nan 8.360 nan 0.000 0.458 313 K N 1.695 122.149 120.400 0.090 0.000 2.009 313 K HA -0.218 4.105 4.320 0.005 0.000 0.210 313 K C 1.961 178.624 176.600 0.104 0.000 1.049 313 K CA 1.657 57.986 56.287 0.069 0.000 0.929 313 K CB -0.043 32.468 32.500 0.018 0.000 0.714 313 K HN -0.127 nan 8.250 nan 0.000 0.440 314 K N 0.312 120.760 120.400 0.079 0.000 1.988 314 K HA -0.215 4.108 4.320 0.005 0.000 0.221 314 K C 2.194 178.852 176.600 0.096 0.000 1.053 314 K CA 2.196 58.526 56.287 0.071 0.000 0.959 314 K CB -0.186 32.348 32.500 0.057 0.000 0.728 314 K HN 0.132 nan 8.250 nan 0.000 0.447 315 R N -0.578 119.988 120.500 0.110 0.000 2.139 315 R HA -0.191 4.152 4.340 0.005 0.000 0.243 315 R C 2.334 178.701 176.300 0.111 0.000 1.145 315 R CA 1.662 57.827 56.100 0.107 0.000 0.976 315 R CB -0.462 29.915 30.300 0.127 0.000 0.866 315 R HN 0.290 nan 8.270 nan 0.000 0.449 316 F N 1.926 121.895 119.950 0.032 0.000 2.146 316 F HA -0.142 4.388 4.527 0.005 0.000 0.298 316 F C 2.156 177.915 175.800 -0.069 0.000 1.096 316 F CA 1.455 59.487 58.000 0.053 0.000 1.275 316 F CB -0.161 38.900 39.000 0.102 0.000 1.008 316 F HN -0.117 nan 8.300 nan 0.000 0.480 317 E N 0.638 120.993 120.200 0.260 0.000 2.013 317 E HA -0.245 4.108 4.350 0.005 0.000 0.202 317 E C 2.148 178.698 176.600 -0.084 0.000 1.018 317 E CA 2.162 58.614 56.400 0.088 0.000 0.834 317 E CB -0.394 29.334 29.700 0.047 0.000 0.770 317 E HN 0.476 nan 8.360 nan 0.000 0.459 318 E N -0.626 119.528 120.200 -0.077 0.000 2.114 318 E HA -0.243 4.110 4.350 0.005 0.000 0.199 318 E C 2.035 178.457 176.600 -0.297 0.000 1.008 318 E CA 1.033 57.344 56.400 -0.149 0.000 0.810 318 E CB -0.421 29.220 29.700 -0.097 0.000 0.739 318 E HN 0.410 nan 8.360 nan 0.000 0.456 319 G N 1.605 110.192 108.800 -0.354 0.000 2.511 319 G HA2 -0.334 3.628 3.960 0.005 0.000 0.216 319 G HA3 -0.334 3.628 3.960 0.005 0.000 0.216 319 G C 1.391 175.734 174.900 -0.928 0.000 1.218 319 G CA 0.921 45.702 45.100 -0.533 0.000 0.788 319 G HN 0.090 nan 8.290 nan 0.000 0.560 320 K N 0.230 119.809 120.400 -1.369 0.000 2.071 320 K HA -0.201 4.122 4.320 0.005 0.000 0.217 320 K C 2.673 178.975 176.600 -0.497 0.000 1.054 320 K CA 1.807 57.353 56.287 -1.235 0.000 0.937 320 K CB -0.904 31.308 32.500 -0.479 0.000 0.719 320 K HN 0.283 nan 8.250 nan 0.000 0.454 321 G N 0.886 109.493 108.800 -0.322 0.000 2.529 321 G HA2 -0.308 3.655 3.960 0.005 0.000 0.219 321 G HA3 -0.308 3.655 3.960 0.005 0.000 0.219 321 G C 1.561 176.367 174.900 -0.157 0.000 1.177 321 G CA 1.236 46.228 45.100 -0.181 0.000 0.773 321 G HN 0.367 nan 8.290 nan 0.000 0.573 322 R N -1.252 119.127 120.500 -0.202 0.000 2.090 322 R HA -0.009 4.334 4.340 0.005 0.000 0.228 322 R C 2.327 178.584 176.300 -0.072 0.000 1.110 322 R CA 1.052 57.062 56.100 -0.150 0.000 0.973 322 R CB -0.580 29.587 30.300 -0.221 0.000 0.869 322 R HN 0.477 nan 8.270 nan 0.000 0.440 323 Y N 1.973 122.161 120.300 -0.187 0.000 2.081 323 Y HA -0.286 4.267 4.550 0.004 0.000 0.280 323 Y C 1.906 177.776 175.900 -0.051 0.000 1.163 323 Y CA 1.671 59.728 58.100 -0.071 0.000 1.135 323 Y CB -0.491 37.960 38.460 -0.015 0.000 0.970 323 Y HN -0.048 nan 8.280 nan 0.000 0.498 324 L N -0.053 121.127 121.223 -0.072 0.000 2.043 324 L HA -0.334 4.009 4.340 0.005 0.000 0.212 324 L C 2.412 179.180 176.870 -0.170 0.000 1.075 324 L CA 1.992 56.752 54.840 -0.134 0.000 0.752 324 L CB -0.736 41.300 42.059 -0.038 0.000 0.891 324 L HN 0.359 nan 8.230 nan 0.000 0.432 325 Q N -0.264 119.458 119.800 -0.130 0.000 2.436 325 Q HA -0.077 4.266 4.340 0.005 0.000 0.209 325 Q C 0.717 176.644 176.000 -0.122 0.000 0.965 325 Q CA 0.080 55.820 55.803 -0.106 0.000 0.910 325 Q CB -0.204 28.487 28.738 -0.079 0.000 0.980 325 Q HN 0.444 nan 8.270 nan 0.000 0.491 326 M N 0.000 119.493 119.600 -0.178 0.000 2.572 326 M HA 0.000 4.483 4.480 0.005 0.000 0.227 326 M CA 0.000 55.193 55.300 -0.179 0.000 0.988 326 M CB 0.000 32.441 32.600 -0.266 0.000 1.302 326 M HN 0.000 nan 8.290 nan 0.000 0.411