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 1u7u_1_A DATA FIRST_RESID 182 DATA SEQUENCE PVNDLKHLNI MITAGPTREP LDPVRYISDH SSGKMGFAIA AAAARRGANV DATA SEQUENCE TLVSGPVSLP TPPFVKRVDV MTALEMEAAV NASVQQQNIF IGCAAVADYR DATA SEQUENCE AAXXXXXXXX XXXXXXXXLT IKMVKNPDIV AGVAALKDHR PYVVGFAAET DATA SEQUENCE NNVEEYARQK RIRKNLDLIC ANXXXXXXXX XXSDNNALHL FWQDGDKVLP DATA SEQUENCE LERKELLGQL LLDEIVTRYD EKNR 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 182 P HA 0.000 nan 4.420 nan 0.000 0.216 182 P C 0.000 177.288 177.300 -0.019 0.000 1.155 182 P CA 0.000 63.092 63.100 -0.014 0.000 0.800 182 P CB 0.000 31.693 31.700 -0.012 0.000 0.726 183 V N 0.257 120.156 119.914 -0.024 0.000 3.477 183 V HA 0.203 4.392 4.120 0.114 0.000 0.297 183 V C 0.730 176.792 176.094 -0.053 0.000 1.433 183 V CA 0.997 63.276 62.300 -0.035 0.000 1.052 183 V CB -0.775 31.028 31.823 -0.033 0.000 0.895 183 V HN 0.734 nan 8.190 nan 0.000 0.438 184 N N -1.496 117.175 118.700 -0.047 0.000 2.142 184 N HA 0.002 4.811 4.740 0.114 0.000 0.233 184 N C 0.773 176.258 175.510 -0.042 0.000 1.335 184 N CA 0.458 53.471 53.050 -0.062 0.000 0.837 184 N CB 0.031 38.481 38.487 -0.061 0.000 1.238 184 N HN 0.391 nan 8.380 nan 0.000 0.501 185 D N 1.330 121.714 120.400 -0.027 0.000 2.350 185 D HA -0.133 4.576 4.640 0.114 0.000 0.216 185 D C 1.085 177.379 176.300 -0.009 0.000 0.968 185 D CA 0.461 54.457 54.000 -0.007 0.000 0.894 185 D CB 0.116 40.912 40.800 -0.007 0.000 0.909 185 D HN 0.432 nan 8.370 nan 0.000 0.520 186 L N -0.220 120.978 121.223 -0.042 0.000 2.769 186 L HA 0.212 4.620 4.340 0.114 0.000 0.240 186 L C 2.234 179.049 176.870 -0.091 0.000 1.163 186 L CA -0.343 54.463 54.840 -0.057 0.000 0.962 186 L CB 0.019 42.033 42.059 -0.075 0.000 1.258 186 L HN -0.098 nan 8.230 nan 0.000 0.513 187 K N 0.807 121.126 120.400 -0.134 0.000 2.089 187 K HA -0.219 4.169 4.320 0.114 0.000 0.210 187 K C 1.201 177.529 176.600 -0.453 0.000 1.048 187 K CA 1.855 57.956 56.287 -0.309 0.000 0.926 187 K CB 0.008 32.266 32.500 -0.404 0.000 0.714 187 K HN 0.437 nan 8.250 nan 0.000 0.448 188 H N -1.010 118.045 119.070 -0.025 0.000 2.517 188 H HA 0.180 4.805 4.556 0.115 0.000 0.282 188 H C -0.964 174.357 175.328 -0.012 0.000 1.023 188 H CA -0.453 55.587 56.048 -0.013 0.000 1.169 188 H CB 0.315 30.076 29.762 -0.001 0.000 1.454 188 H HN -0.036 nan 8.280 nan 0.000 0.556 189 L N 1.367 122.591 121.223 0.003 0.000 2.307 189 L HA 0.252 4.660 4.340 0.114 0.000 0.282 189 L C -0.146 176.700 176.870 -0.040 0.000 1.051 189 L CA -0.450 54.376 54.840 -0.023 0.000 0.804 189 L CB 1.047 43.049 42.059 -0.095 0.000 1.197 189 L HN 0.187 nan 8.230 nan 0.000 0.431 190 N N 4.376 123.064 118.700 -0.021 0.000 2.469 190 N HA 0.482 5.291 4.740 0.114 0.000 0.253 190 N C -0.900 174.596 175.510 -0.023 0.000 0.970 190 N CA -0.145 52.896 53.050 -0.014 0.000 0.940 190 N CB 1.499 39.996 38.487 0.017 0.000 1.128 190 N HN 0.416 nan 8.380 nan 0.000 0.503 191 I N 2.108 122.653 120.570 -0.042 0.000 2.389 191 I HA 0.372 4.611 4.170 0.114 0.000 0.288 191 I C 0.008 176.098 176.117 -0.045 0.000 0.999 191 I CA -0.647 60.623 61.300 -0.050 0.000 1.129 191 I CB 1.665 39.614 38.000 -0.085 0.000 1.288 191 I HN 0.254 nan 8.210 nan 0.000 0.444 192 M N 8.262 127.846 119.600 -0.027 0.000 2.294 192 M HA 0.668 5.217 4.480 0.114 0.000 0.335 192 M C -1.728 174.435 176.300 -0.230 0.000 1.079 192 M CA -0.118 55.150 55.300 -0.053 0.000 0.982 192 M CB 1.469 34.123 32.600 0.090 0.000 1.651 192 M HN 0.481 nan 8.290 nan 0.000 0.437 193 I N 3.336 123.756 120.570 -0.249 0.000 2.647 193 I HA 0.467 4.705 4.170 0.114 0.000 0.295 193 I C -0.337 175.612 176.117 -0.279 0.000 1.078 193 I CA -0.901 60.193 61.300 -0.343 0.000 1.048 193 I CB 2.643 40.506 38.000 -0.228 0.000 1.239 193 I HN 0.748 nan 8.210 nan 0.000 0.421 194 T N 1.952 116.319 114.554 -0.310 0.000 2.867 194 T HA 0.901 5.320 4.350 0.114 0.000 0.282 194 T C -0.411 174.227 174.700 -0.102 0.000 1.000 194 T CA -0.616 61.405 62.100 -0.132 0.000 1.042 194 T CB 2.018 70.862 68.868 -0.040 0.000 0.973 194 T HN 0.817 nan 8.240 nan 0.000 0.465 195 A N 1.502 124.307 122.820 -0.025 0.000 2.569 195 A HA 1.020 5.409 4.320 0.114 0.000 0.290 195 A C 0.477 178.091 177.584 0.051 0.000 1.136 195 A CA -0.272 51.779 52.037 0.022 0.000 0.710 195 A CB 0.978 20.069 19.000 0.152 0.000 1.303 195 A HN 2.363 nan 8.150 nan 0.000 0.413 196 G N -0.330 108.489 108.800 0.031 0.000 2.877 196 G HA2 -0.014 4.015 3.960 0.114 0.000 0.279 196 G HA3 -0.014 4.015 3.960 0.114 0.000 0.279 196 G C -2.796 172.100 174.900 -0.006 0.000 1.431 196 G CA -0.140 44.962 45.100 0.004 0.000 0.883 196 G HN 0.944 nan 8.290 nan 0.000 0.547 197 P HA 0.438 nan 4.420 nan 0.000 0.284 197 P C -0.358 176.930 177.300 -0.019 0.000 1.258 197 P CA -0.084 63.007 63.100 -0.014 0.000 0.824 197 P CB 1.844 33.533 31.700 -0.017 0.000 1.038 198 T N 1.793 116.338 114.554 -0.016 0.000 2.829 198 T HA 0.297 4.716 4.350 0.114 0.000 0.282 198 T C -0.253 174.423 174.700 -0.039 0.000 0.990 198 T CA -0.604 61.484 62.100 -0.021 0.000 1.028 198 T CB 0.029 68.895 68.868 -0.004 0.000 0.951 198 T HN 0.294 nan 8.240 nan 0.000 0.460 199 R N 3.770 124.224 120.500 -0.077 0.000 2.320 199 R HA 0.227 4.636 4.340 0.114 0.000 0.319 199 R C -0.835 175.397 176.300 -0.114 0.000 0.969 199 R CA -0.646 55.370 56.100 -0.140 0.000 0.857 199 R CB 0.652 30.768 30.300 -0.307 0.000 1.160 199 R HN 0.592 nan 8.270 nan 0.000 0.491 200 E N 5.815 126.002 120.200 -0.021 0.000 1.996 200 E HA 0.193 4.611 4.350 0.114 0.000 0.280 200 E C -2.284 174.360 176.600 0.073 0.000 1.092 200 E CA -2.409 54.005 56.400 0.023 0.000 0.862 200 E CB 0.973 30.708 29.700 0.059 0.000 1.066 200 E HN 0.386 nan 8.360 nan 0.000 0.396 201 P HA 0.107 nan 4.420 nan 0.000 0.276 201 P C 0.366 177.732 177.300 0.109 0.000 1.230 201 P CA -0.150 63.011 63.100 0.102 0.000 0.776 201 P CB 1.273 32.988 31.700 0.024 0.000 0.888 202 L N 1.114 122.419 121.223 0.137 0.000 2.609 202 L HA 0.218 4.626 4.340 0.114 0.000 0.230 202 L C 0.545 177.450 176.870 0.060 0.000 1.087 202 L CA 0.481 55.371 54.840 0.082 0.000 0.874 202 L CB -0.283 41.817 42.059 0.069 0.000 1.114 202 L HN 0.477 nan 8.230 nan 0.000 0.488 203 D N -3.282 117.159 120.400 0.069 0.000 2.930 203 D HA 0.074 4.782 4.640 0.114 0.000 0.337 203 D C -2.442 173.890 176.300 0.053 0.000 1.392 203 D CA -0.754 53.274 54.000 0.048 0.000 0.760 203 D CB 0.104 40.923 40.800 0.031 0.000 1.343 203 D HN -0.357 nan 8.370 nan 0.000 0.460 204 P HA 0.021 nan 4.420 nan 0.000 0.217 204 P C 0.079 177.404 177.300 0.043 0.000 1.151 204 P CA 1.236 64.358 63.100 0.036 0.000 0.849 204 P CB 0.219 31.933 31.700 0.022 0.000 0.787 205 V N -0.568 119.365 119.914 0.031 0.000 2.554 205 V HA 0.411 4.600 4.120 0.114 0.000 0.258 205 V C -0.221 175.865 176.094 -0.013 0.000 0.919 205 V CA -0.571 61.739 62.300 0.015 0.000 0.910 205 V CB 0.497 32.319 31.823 -0.002 0.000 1.100 205 V HN 0.044 nan 8.190 nan 0.000 0.491 206 R N 3.105 123.606 120.500 0.001 0.000 3.964 206 R HA 0.472 4.881 4.340 0.114 0.000 0.244 206 R C -2.393 173.944 176.300 0.062 0.000 1.004 206 R CA -0.629 55.440 56.100 -0.053 0.000 1.148 206 R CB 1.690 31.978 30.300 -0.020 0.000 1.234 206 R HN 0.624 nan 8.270 nan 0.000 0.567 207 Y N 1.848 122.146 120.300 -0.002 0.000 2.583 207 Y HA 0.464 5.061 4.550 0.078 0.000 0.330 207 Y C -2.035 173.861 175.900 -0.007 0.000 1.185 207 Y CA -1.245 56.854 58.100 -0.002 0.000 1.107 207 Y CB 0.826 39.284 38.460 -0.003 0.000 1.344 207 Y HN 0.524 nan 8.280 nan 0.000 0.463 208 I N 3.491 124.240 120.570 0.298 0.000 2.321 208 I HA 0.709 4.948 4.170 0.114 0.000 0.291 208 I C -0.583 175.649 176.117 0.191 0.000 0.998 208 I CA 0.117 61.532 61.300 0.190 0.000 1.227 208 I CB 1.117 39.181 38.000 0.107 0.000 1.368 208 I HN 0.847 nan 8.210 nan 0.000 0.466 209 S N 5.185 120.983 115.700 0.162 0.000 2.998 209 S HA 0.629 5.168 4.470 0.114 0.000 0.307 209 S C -1.323 173.261 174.600 -0.027 0.000 1.063 209 S CA -0.547 57.695 58.200 0.069 0.000 0.895 209 S CB 1.416 64.683 63.200 0.112 0.000 1.362 209 S HN 0.752 nan 8.310 nan 0.000 0.657 210 D N -0.029 120.327 120.400 -0.073 0.000 2.583 210 D HA 0.316 5.025 4.640 0.114 0.000 0.248 210 D C -1.531 174.675 176.300 -0.156 0.000 1.209 210 D CA -0.427 53.491 54.000 -0.137 0.000 0.848 210 D CB 0.814 41.590 40.800 -0.040 0.000 1.431 210 D HN 0.514 nan 8.370 nan 0.000 0.436 211 H N 0.419 119.504 119.070 0.025 0.000 3.014 211 H HA 0.461 5.032 4.556 0.025 0.000 0.266 211 H C -0.497 174.831 175.328 0.001 0.000 1.455 211 H CA 0.208 56.264 56.048 0.013 0.000 1.402 211 H CB 0.125 29.895 29.762 0.012 0.000 1.626 211 H HN 0.004 nan 8.280 nan 0.000 0.520 212 S N 0.875 116.632 115.700 0.096 0.000 2.584 212 S HA 0.113 4.651 4.470 0.114 0.000 0.280 212 S C 1.010 175.610 174.600 -0.000 0.000 1.162 212 S CA -0.362 57.859 58.200 0.034 0.000 0.951 212 S CB 0.849 64.052 63.200 0.006 0.000 1.108 212 S HN 0.575 nan 8.310 nan 0.000 0.464 213 S N 2.992 118.678 115.700 -0.023 0.000 2.436 213 S HA 0.274 4.813 4.470 0.114 0.000 0.228 213 S C 1.552 176.082 174.600 -0.116 0.000 1.014 213 S CA 1.034 59.194 58.200 -0.066 0.000 0.950 213 S CB -0.338 62.819 63.200 -0.072 0.000 0.784 213 S HN 2.240 nan 8.310 nan 0.000 0.504 214 G N 1.443 110.193 108.800 -0.083 0.000 2.141 214 G HA2 -0.305 3.724 3.960 0.114 0.000 0.242 214 G HA3 -0.305 3.724 3.960 0.114 0.000 0.242 214 G C 0.607 175.486 174.900 -0.037 0.000 0.982 214 G CA 0.563 45.630 45.100 -0.054 0.000 0.662 214 G HN 0.591 nan 8.290 nan 0.000 0.527 215 K N -0.772 119.584 120.400 -0.074 0.000 1.985 215 K HA -0.025 4.363 4.320 0.114 0.000 0.210 215 K C 2.574 179.211 176.600 0.061 0.000 1.047 215 K CA 2.042 58.309 56.287 -0.034 0.000 0.932 215 K CB -0.227 32.250 32.500 -0.038 0.000 0.716 215 K HN 0.294 nan 8.250 nan 0.000 0.439 216 M N 0.787 120.397 119.600 0.017 0.000 2.151 216 M HA -0.165 4.384 4.480 0.114 0.000 0.256 216 M C 1.937 178.260 176.300 0.039 0.000 1.072 216 M CA 2.357 57.671 55.300 0.023 0.000 1.090 216 M CB -1.176 31.403 32.600 -0.035 0.000 1.294 216 M HN 0.373 nan 8.290 nan 0.000 0.415 217 G N -1.066 107.732 108.800 -0.004 0.000 2.529 217 G HA2 -0.278 3.751 3.960 0.114 0.000 0.219 217 G HA3 -0.278 3.751 3.960 0.114 0.000 0.219 217 G C 1.369 176.296 174.900 0.045 0.000 1.177 217 G CA 1.265 46.364 45.100 -0.002 0.000 0.773 217 G HN 0.470 nan 8.290 nan 0.000 0.573 218 F N 1.893 121.807 119.950 -0.061 0.000 2.091 218 F HA -0.058 4.543 4.527 0.124 0.000 0.299 218 F C 3.116 178.901 175.800 -0.025 0.000 1.103 218 F CA 0.954 58.929 58.000 -0.041 0.000 1.228 218 F CB -0.869 38.108 39.000 -0.038 0.000 0.984 218 F HN 0.265 nan 8.300 nan 0.000 0.477 219 A N 0.387 123.301 122.820 0.157 0.000 1.892 219 A HA -0.216 4.172 4.320 0.114 0.000 0.218 219 A C 2.289 179.899 177.584 0.043 0.000 1.188 219 A CA 2.203 54.292 52.037 0.087 0.000 0.631 219 A CB -1.228 17.819 19.000 0.078 0.000 0.822 219 A HN 0.406 nan 8.150 nan 0.000 0.447 220 I N -0.392 120.200 120.570 0.035 0.000 2.252 220 I HA -0.236 4.003 4.170 0.114 0.000 0.245 220 I C 2.949 179.047 176.117 -0.032 0.000 1.102 220 I CA 0.967 62.275 61.300 0.013 0.000 1.385 220 I CB -0.398 37.623 38.000 0.035 0.000 1.064 220 I HN 0.347 nan 8.210 nan 0.000 0.414 221 A N 0.920 123.692 122.820 -0.080 0.000 1.940 221 A HA -0.193 4.196 4.320 0.114 0.000 0.219 221 A C 2.544 180.077 177.584 -0.084 0.000 1.176 221 A CA 2.003 53.962 52.037 -0.131 0.000 0.631 221 A CB -0.829 18.008 19.000 -0.271 0.000 0.814 221 A HN 0.438 nan 8.150 nan 0.000 0.446 222 A N -0.057 122.732 122.820 -0.052 0.000 1.845 222 A HA 0.153 4.542 4.320 0.114 0.000 0.215 222 A C 2.570 180.154 177.584 -0.000 0.000 1.195 222 A CA 2.307 54.337 52.037 -0.012 0.000 0.616 222 A CB -1.291 17.721 19.000 0.019 0.000 0.832 222 A HN 1.172 nan 8.150 nan 0.000 0.443 223 A N -0.263 122.557 122.820 0.000 0.000 1.948 223 A HA 0.069 4.458 4.320 0.114 0.000 0.220 223 A C 2.491 180.066 177.584 -0.015 0.000 1.177 223 A CA 2.465 54.502 52.037 -0.001 0.000 0.636 223 A CB -1.040 17.961 19.000 0.002 0.000 0.815 223 A HN 1.124 nan 8.150 nan 0.000 0.449 224 A N -0.260 122.543 122.820 -0.028 0.000 1.873 224 A HA 0.191 4.580 4.320 0.114 0.000 0.215 224 A C 2.538 180.102 177.584 -0.035 0.000 1.186 224 A CA 2.066 54.077 52.037 -0.043 0.000 0.616 224 A CB -1.104 17.860 19.000 -0.060 0.000 0.823 224 A HN 1.119 nan 8.150 nan 0.000 0.442 225 A N 0.344 123.153 122.820 -0.017 0.000 1.908 225 A HA -0.203 4.186 4.320 0.114 0.000 0.218 225 A C 2.182 179.779 177.584 0.023 0.000 1.181 225 A CA 1.782 53.829 52.037 0.016 0.000 0.627 225 A CB -0.516 18.524 19.000 0.066 0.000 0.818 225 A HN 0.634 nan 8.150 nan 0.000 0.445 226 R N -0.642 119.875 120.500 0.028 0.000 2.346 226 R HA 0.068 4.477 4.340 0.114 0.000 0.199 226 R C 0.868 177.162 176.300 -0.011 0.000 1.015 226 R CA 0.710 56.825 56.100 0.025 0.000 1.058 226 R CB -0.171 30.149 30.300 0.033 0.000 0.921 226 R HN 0.461 nan 8.270 nan 0.000 0.475 227 R N -1.014 119.468 120.500 -0.029 0.000 2.535 227 R HA 0.189 4.598 4.340 0.114 0.000 0.323 227 R C 0.431 176.692 176.300 -0.065 0.000 0.979 227 R CA 0.417 56.492 56.100 -0.042 0.000 1.120 227 R CB 1.497 31.773 30.300 -0.039 0.000 1.306 227 R HN 0.438 nan 8.270 nan 0.000 0.540 228 G N 0.683 109.435 108.800 -0.080 0.000 2.195 228 G HA2 -0.266 3.762 3.960 0.114 0.000 0.224 228 G HA3 -0.266 3.762 3.960 0.114 0.000 0.224 228 G C 0.287 175.113 174.900 -0.122 0.000 0.990 228 G CA -0.097 44.932 45.100 -0.117 0.000 0.639 228 G HN 0.450 nan 8.290 nan 0.000 0.514 229 A N -0.084 122.680 122.820 -0.093 0.000 2.346 229 A HA 0.608 4.997 4.320 0.114 0.000 0.252 229 A C 0.482 178.020 177.584 -0.076 0.000 1.089 229 A CA 0.480 52.462 52.037 -0.091 0.000 0.797 229 A CB 0.227 19.177 19.000 -0.084 0.000 1.047 229 A HN 0.746 nan 8.150 nan 0.000 0.494 230 N N 1.100 119.758 118.700 -0.069 0.000 2.558 230 N HA 0.390 5.199 4.740 0.114 0.000 0.233 230 N C -1.027 174.459 175.510 -0.041 0.000 1.038 230 N CA -0.472 52.548 53.050 -0.049 0.000 0.934 230 N CB 0.394 38.855 38.487 -0.044 0.000 1.175 230 N HN 0.339 nan 8.380 nan 0.000 0.512 231 V N 2.630 122.520 119.914 -0.039 0.000 2.509 231 V HA 0.316 4.505 4.120 0.114 0.000 0.284 231 V C 0.369 176.431 176.094 -0.053 0.000 1.047 231 V CA -0.366 61.901 62.300 -0.055 0.000 0.952 231 V CB 1.441 33.221 31.823 -0.072 0.000 0.988 231 V HN 0.529 nan 8.190 nan 0.000 0.469 232 T N 5.994 120.513 114.554 -0.059 0.000 2.833 232 T HA 0.467 4.885 4.350 0.114 0.000 0.297 232 T C -0.702 173.946 174.700 -0.086 0.000 1.015 232 T CA -0.212 61.857 62.100 -0.051 0.000 0.963 232 T CB 1.073 69.931 68.868 -0.016 0.000 0.955 232 T HN 0.411 nan 8.240 nan 0.000 0.449 233 L N 5.757 126.911 121.223 -0.116 0.000 2.283 233 L HA 0.517 4.926 4.340 0.114 0.000 0.281 233 L C -0.613 176.197 176.870 -0.101 0.000 1.033 233 L CA -0.523 54.216 54.840 -0.168 0.000 0.848 233 L CB 0.678 42.553 42.059 -0.306 0.000 1.226 233 L HN 0.411 nan 8.230 nan 0.000 0.429 234 V N 4.529 124.405 119.914 -0.062 0.000 2.372 234 V HA 0.454 4.643 4.120 0.114 0.000 0.261 234 V C 0.484 176.577 176.094 -0.001 0.000 1.055 234 V CA 0.014 62.308 62.300 -0.010 0.000 0.930 234 V CB 0.467 32.307 31.823 0.029 0.000 1.031 234 V HN 0.873 nan 8.190 nan 0.000 0.479 235 S N 4.385 120.100 115.700 0.025 0.000 2.566 235 S HA 0.882 5.421 4.470 0.114 0.000 0.298 235 S C 0.076 174.708 174.600 0.053 0.000 1.083 235 S CA -0.002 58.239 58.200 0.069 0.000 0.978 235 S CB 2.094 65.399 63.200 0.175 0.000 1.073 235 S HN 0.795 nan 8.310 nan 0.000 0.491 236 G N 0.873 109.700 108.800 0.044 0.000 2.568 236 G HA2 0.601 4.630 3.960 0.114 0.000 0.293 236 G HA3 0.601 4.630 3.960 0.114 0.000 0.293 236 G C -2.935 171.967 174.900 0.003 0.000 1.347 236 G CA -2.152 42.956 45.100 0.012 0.000 1.039 236 G HN 0.590 nan 8.290 nan 0.000 0.523 237 P HA 0.158 nan 4.420 nan 0.000 0.252 237 P C -0.349 176.924 177.300 -0.046 0.000 1.183 237 P CA 0.355 63.429 63.100 -0.042 0.000 0.973 237 P CB 0.029 31.686 31.700 -0.073 0.000 0.990 238 V N 0.781 120.664 119.914 -0.052 0.000 2.841 238 V HA 0.603 4.792 4.120 0.114 0.000 0.310 238 V C 0.181 176.208 176.094 -0.111 0.000 1.090 238 V CA -1.072 61.166 62.300 -0.103 0.000 0.930 238 V CB 2.298 34.017 31.823 -0.174 0.000 1.014 238 V HN 0.305 nan 8.190 nan 0.000 0.425 239 S N 4.668 120.293 115.700 -0.125 0.000 3.940 239 S HA 0.713 5.252 4.470 0.114 0.000 0.210 239 S C -0.454 174.051 174.600 -0.158 0.000 1.419 239 S CA -0.440 57.697 58.200 -0.105 0.000 0.912 239 S CB -0.928 62.227 63.200 -0.076 0.000 1.489 239 S HN 0.720 nan 8.310 nan 0.000 0.469 240 L N 1.372 122.482 121.223 -0.188 0.000 2.424 240 L HA 0.599 5.008 4.340 0.114 0.000 0.258 240 L C -2.683 174.146 176.870 -0.068 0.000 0.995 240 L CA -2.425 52.264 54.840 -0.252 0.000 0.821 240 L CB 2.412 44.036 42.059 -0.725 0.000 1.383 240 L HN 0.259 nan 8.230 nan 0.000 0.410 241 P HA 0.223 nan 4.420 nan 0.000 0.281 241 P C -0.854 176.591 177.300 0.243 0.000 1.252 241 P CA -0.328 62.823 63.100 0.085 0.000 0.778 241 P CB 0.740 32.466 31.700 0.044 0.000 0.895 242 T N 5.348 120.000 114.554 0.165 0.000 2.769 242 T HA 0.200 4.619 4.350 0.114 0.000 0.293 242 T C -1.968 172.749 174.700 0.028 0.000 0.931 242 T CA -0.707 61.461 62.100 0.112 0.000 1.139 242 T CB -0.488 68.391 68.868 0.020 0.000 0.881 242 T HN 0.313 nan 8.240 nan 0.000 0.532 243 P HA 0.098 nan 4.420 nan 0.000 0.269 243 P C -2.345 174.901 177.300 -0.091 0.000 1.211 243 P CA -1.079 62.007 63.100 -0.024 0.000 0.781 243 P CB -0.251 31.426 31.700 -0.038 0.000 0.877 244 P HA 0.055 nan 4.420 nan 0.000 0.271 244 P C -0.222 176.938 177.300 -0.234 0.000 1.216 244 P CA 0.181 63.078 63.100 -0.338 0.000 0.771 244 P CB 0.059 31.503 31.700 -0.427 0.000 0.864 245 F N -1.029 118.900 119.950 -0.035 0.000 2.794 245 F HA -0.206 4.390 4.527 0.115 0.000 0.335 245 F C 0.400 176.166 175.800 -0.057 0.000 0.653 245 F CA 0.293 58.268 58.000 -0.042 0.000 1.266 245 F CB -2.287 36.688 39.000 -0.042 0.000 1.666 245 F HN 0.051 nan 8.300 nan 0.000 0.314 246 V N 1.164 121.091 119.914 0.021 0.000 2.407 246 V HA 0.248 4.437 4.120 0.114 0.000 0.278 246 V C 0.533 176.599 176.094 -0.046 0.000 1.037 246 V CA -0.948 61.332 62.300 -0.034 0.000 0.900 246 V CB 1.743 33.497 31.823 -0.115 0.000 0.983 246 V HN 0.178 nan 8.190 nan 0.000 0.459 247 K N 5.767 126.145 120.400 -0.037 0.000 2.276 247 K HA 0.427 4.815 4.320 0.114 0.000 0.285 247 K C -0.068 176.498 176.600 -0.056 0.000 1.062 247 K CA -0.490 55.778 56.287 -0.033 0.000 0.918 247 K CB 0.679 33.170 32.500 -0.015 0.000 1.055 247 K HN 0.682 nan 8.250 nan 0.000 0.477 248 R N 3.273 123.743 120.500 -0.050 0.000 2.428 248 R HA 0.378 4.787 4.340 0.114 0.000 0.294 248 R C -1.401 174.887 176.300 -0.021 0.000 1.000 248 R CA -0.667 55.404 56.100 -0.049 0.000 0.960 248 R CB 1.403 31.683 30.300 -0.033 0.000 1.076 248 R HN 0.430 nan 8.270 nan 0.000 0.475 249 V N 4.321 124.226 119.914 -0.016 0.000 2.443 249 V HA 0.229 4.417 4.120 0.114 0.000 0.293 249 V C -0.694 175.404 176.094 0.008 0.000 1.021 249 V CA -0.760 61.539 62.300 -0.002 0.000 0.848 249 V CB 1.726 33.550 31.823 0.001 0.000 0.998 249 V HN 0.830 nan 8.190 nan 0.000 0.424 250 D N 3.154 123.561 120.400 0.011 0.000 2.177 250 D HA 0.644 5.352 4.640 0.114 0.000 0.247 250 D C -0.462 175.843 176.300 0.009 0.000 1.063 250 D CA 0.189 54.199 54.000 0.016 0.000 0.867 250 D CB 2.401 43.210 40.800 0.015 0.000 1.168 250 D HN 0.477 nan 8.370 nan 0.000 0.445 251 V N -0.727 119.192 119.914 0.008 0.000 3.159 251 V HA 0.445 4.634 4.120 0.114 0.000 0.308 251 V C 0.169 176.256 176.094 -0.011 0.000 1.190 251 V CA -0.834 61.467 62.300 0.001 0.000 1.037 251 V CB 2.387 34.215 31.823 0.009 0.000 1.060 251 V HN 0.396 nan 8.190 nan 0.000 0.437 252 M N 1.106 120.694 119.600 -0.021 0.000 3.058 252 M HA 0.247 4.795 4.480 0.114 0.000 0.242 252 M C 1.025 177.301 176.300 -0.041 0.000 1.512 252 M CA 1.446 56.720 55.300 -0.043 0.000 1.274 252 M CB -0.165 32.403 32.600 -0.052 0.000 1.179 252 M HN 1.011 nan 8.290 nan 0.000 0.573 253 T N -1.205 113.332 114.554 -0.027 0.000 2.928 253 T HA 0.673 5.092 4.350 0.114 0.000 0.284 253 T C 1.210 175.907 174.700 -0.006 0.000 1.008 253 T CA -0.100 61.989 62.100 -0.019 0.000 1.057 253 T CB 2.040 70.900 68.868 -0.014 0.000 1.018 253 T HN 0.237 nan 8.240 nan 0.000 0.493 254 A N 1.684 124.503 122.820 -0.003 0.000 1.884 254 A HA -0.064 4.325 4.320 0.114 0.000 0.219 254 A C 2.303 179.890 177.584 0.005 0.000 1.197 254 A CA 1.791 53.830 52.037 0.003 0.000 0.637 254 A CB -1.262 17.737 19.000 -0.002 0.000 0.827 254 A HN 0.884 nan 8.150 nan 0.000 0.450 255 L N -0.995 120.228 121.223 0.001 0.000 2.012 255 L HA -0.258 4.150 4.340 0.114 0.000 0.210 255 L C 2.724 179.596 176.870 0.004 0.000 1.073 255 L CA 2.019 56.859 54.840 0.001 0.000 0.748 255 L CB -0.704 41.355 42.059 -0.000 0.000 0.891 255 L HN 0.534 nan 8.230 nan 0.000 0.431 256 E N -0.280 119.922 120.200 0.003 0.000 2.051 256 E HA -0.304 4.115 4.350 0.114 0.000 0.192 256 E C 2.130 178.738 176.600 0.013 0.000 0.991 256 E CA 1.501 57.904 56.400 0.005 0.000 0.799 256 E CB -0.221 29.480 29.700 0.000 0.000 0.748 256 E HN 0.406 nan 8.360 nan 0.000 0.449 257 M N 0.951 120.561 119.600 0.018 0.000 2.435 257 M HA -0.211 4.338 4.480 0.114 0.000 0.262 257 M C 1.972 178.300 176.300 0.047 0.000 1.065 257 M CA 1.423 56.744 55.300 0.035 0.000 1.076 257 M CB 0.145 32.767 32.600 0.038 0.000 1.403 257 M HN 0.043 nan 8.290 nan 0.000 0.454 258 E N -0.599 119.617 120.200 0.028 0.000 2.251 258 E HA 0.011 4.429 4.350 0.114 0.000 0.194 258 E C 1.727 178.333 176.600 0.011 0.000 0.964 258 E CA 0.689 57.101 56.400 0.020 0.000 0.868 258 E CB 0.003 29.705 29.700 0.004 0.000 0.828 258 E HN 0.552 nan 8.360 nan 0.000 0.481 259 A N 1.068 123.894 122.820 0.009 0.000 2.066 259 A HA 0.137 4.525 4.320 0.114 0.000 0.218 259 A C 2.211 179.801 177.584 0.010 0.000 1.157 259 A CA 1.245 53.285 52.037 0.005 0.000 0.670 259 A CB -0.342 18.660 19.000 0.003 0.000 0.804 259 A HN 0.379 nan 8.150 nan 0.000 0.453 260 A N -0.468 122.363 122.820 0.020 0.000 1.843 260 A HA 0.087 4.476 4.320 0.114 0.000 0.213 260 A C 2.139 179.747 177.584 0.040 0.000 1.202 260 A CA 1.444 53.497 52.037 0.026 0.000 0.607 260 A CB -1.037 17.981 19.000 0.030 0.000 0.847 260 A HN 0.319 nan 8.150 nan 0.000 0.445 261 V N 1.412 121.365 119.914 0.064 0.000 2.282 261 V HA -0.318 3.870 4.120 0.114 0.000 0.249 261 V C 2.325 178.441 176.094 0.036 0.000 1.057 261 V CA 2.381 64.738 62.300 0.096 0.000 1.032 261 V CB -1.085 30.820 31.823 0.137 0.000 0.645 261 V HN 0.555 nan 8.190 nan 0.000 0.447 262 N N 0.272 118.975 118.700 0.005 0.000 2.166 262 N HA -0.114 4.695 4.740 0.114 0.000 0.186 262 N C 1.883 177.388 175.510 -0.009 0.000 1.019 262 N CA 1.516 54.557 53.050 -0.015 0.000 0.856 262 N CB -0.636 37.840 38.487 -0.019 0.000 0.993 262 N HN 0.499 nan 8.380 nan 0.000 0.426 263 A N 0.320 123.141 122.820 0.001 0.000 1.927 263 A HA -0.175 4.214 4.320 0.114 0.000 0.220 263 A C 1.931 179.511 177.584 -0.006 0.000 1.185 263 A CA 2.497 54.532 52.037 -0.002 0.000 0.639 263 A CB -0.453 18.549 19.000 0.005 0.000 0.820 263 A HN 0.457 nan 8.150 nan 0.000 0.451 264 S N -2.651 113.053 115.700 0.007 0.000 3.009 264 S HA 0.230 4.769 4.470 0.114 0.000 0.254 264 S C 0.914 175.526 174.600 0.020 0.000 1.004 264 S CA 0.511 58.714 58.200 0.004 0.000 1.119 264 S CB 0.027 63.233 63.200 0.011 0.000 1.075 264 S HN 0.459 nan 8.310 nan 0.000 0.618 265 V N 2.059 121.987 119.914 0.023 0.000 2.594 265 V HA -0.096 4.093 4.120 0.114 0.000 0.253 265 V C 2.137 178.249 176.094 0.031 0.000 1.069 265 V CA 2.092 64.417 62.300 0.042 0.000 1.082 265 V CB -0.521 31.293 31.823 -0.016 0.000 0.680 265 V HN 0.686 nan 8.190 nan 0.000 0.469 266 Q N -1.042 118.749 119.800 -0.014 0.000 2.515 266 Q HA -0.134 4.275 4.340 0.114 0.000 0.212 266 Q C 1.705 177.687 176.000 -0.030 0.000 0.970 266 Q CA 0.766 56.550 55.803 -0.031 0.000 0.941 266 Q CB 0.162 28.789 28.738 -0.186 0.000 0.998 266 Q HN 0.601 nan 8.270 nan 0.000 0.518 267 Q N -0.909 118.891 119.800 -0.001 0.000 2.281 267 Q HA 0.068 4.476 4.340 0.114 0.000 0.215 267 Q C -0.309 175.730 176.000 0.064 0.000 0.867 267 Q CA 0.236 56.053 55.803 0.024 0.000 0.940 267 Q CB 0.813 29.552 28.738 0.002 0.000 1.111 267 Q HN 0.133 nan 8.270 nan 0.000 0.513 268 Q N 0.226 120.076 119.800 0.083 0.000 2.340 268 Q HA 0.170 4.579 4.340 0.114 0.000 0.249 268 Q C 0.412 176.486 176.000 0.123 0.000 0.957 268 Q CA 0.204 56.067 55.803 0.099 0.000 0.882 268 Q CB 0.631 29.452 28.738 0.139 0.000 1.235 268 Q HN 0.235 nan 8.270 nan 0.000 0.439 269 N N 0.677 119.435 118.700 0.096 0.000 2.402 269 N HA 0.142 4.951 4.740 0.114 0.000 0.174 269 N C 0.094 175.688 175.510 0.140 0.000 1.027 269 N CA 0.650 53.774 53.050 0.123 0.000 0.891 269 N CB 0.870 39.370 38.487 0.021 0.000 1.016 269 N HN 0.448 nan 8.380 nan 0.000 0.439 270 I N -0.066 120.551 120.570 0.079 0.000 2.722 270 I HA 0.301 4.539 4.170 0.114 0.000 0.295 270 I C -1.594 174.637 176.117 0.190 0.000 1.161 270 I CA -0.874 60.510 61.300 0.140 0.000 1.032 270 I CB 2.746 40.727 38.000 -0.031 0.000 1.244 270 I HN -0.212 nan 8.210 nan 0.000 0.421 271 F N 6.905 126.914 119.950 0.098 0.000 2.518 271 F HA 0.677 5.273 4.527 0.114 0.000 0.323 271 F C -1.261 174.597 175.800 0.096 0.000 1.129 271 F CA -0.482 57.562 58.000 0.074 0.000 0.920 271 F CB 1.234 40.271 39.000 0.062 0.000 1.160 271 F HN 0.197 nan 8.300 nan 0.000 0.440 272 I N 5.870 126.139 120.570 -0.502 0.000 2.437 272 I HA 0.333 4.571 4.170 0.114 0.000 0.279 272 I C 0.260 176.119 176.117 -0.430 0.000 1.028 272 I CA -0.721 60.460 61.300 -0.198 0.000 1.142 272 I CB 1.579 39.566 38.000 -0.022 0.000 1.266 272 I HN 0.824 nan 8.210 nan 0.000 0.461 273 G N 4.201 112.908 108.800 -0.155 0.000 2.391 273 G HA2 0.277 4.306 3.960 0.114 0.000 0.305 273 G HA3 0.277 4.306 3.960 0.114 0.000 0.305 273 G C 0.335 175.296 174.900 0.101 0.000 1.072 273 G CA -0.193 44.906 45.100 -0.002 0.000 1.016 273 G HN 0.792 nan 8.290 nan 0.000 0.418 274 C N 2.412 121.622 119.300 -0.149 0.000 3.230 274 C HA 0.528 5.056 4.460 0.114 0.000 0.300 274 C C 1.895 176.739 174.990 -0.243 0.000 1.292 274 C CA 0.159 58.902 59.018 -0.458 0.000 1.707 274 C CB -0.864 26.532 27.740 -0.574 0.000 2.181 274 C HN 0.879 nan 8.230 nan 0.000 0.655 275 A N 1.030 123.796 122.820 -0.090 0.000 2.483 275 A HA 0.508 4.897 4.320 0.114 0.000 0.238 275 A C 0.488 178.067 177.584 -0.008 0.000 1.070 275 A CA 0.608 52.626 52.037 -0.032 0.000 0.770 275 A CB 0.135 19.144 19.000 0.014 0.000 1.008 275 A HN 0.711 nan 8.150 nan 0.000 0.497 276 A N 2.983 125.800 122.820 -0.006 0.000 2.910 276 A HA 0.521 4.910 4.320 0.114 0.000 0.316 276 A C 0.057 177.651 177.584 0.015 0.000 1.493 276 A CA -0.399 51.645 52.037 0.011 0.000 1.150 276 A CB -0.591 18.413 19.000 0.007 0.000 1.159 276 A HN 0.792 nan 8.150 nan 0.000 0.526 277 V N 1.601 121.531 119.914 0.027 0.000 2.775 277 V HA 0.428 4.617 4.120 0.114 0.000 0.299 277 V C 1.057 177.161 176.094 0.016 0.000 1.062 277 V CA -0.030 62.282 62.300 0.020 0.000 1.063 277 V CB 1.225 33.064 31.823 0.026 0.000 0.994 277 V HN 0.890 nan 8.190 nan 0.000 0.483 278 A N 2.255 125.082 122.820 0.011 0.000 2.363 278 A HA 0.239 4.628 4.320 0.114 0.000 0.270 278 A C 1.153 178.735 177.584 -0.003 0.000 1.121 278 A CA -0.315 51.734 52.037 0.021 0.000 0.800 278 A CB 0.206 19.227 19.000 0.035 0.000 1.052 278 A HN 0.947 nan 8.150 nan 0.000 0.493 279 D N 0.323 120.727 120.400 0.006 0.000 2.117 279 D HA -0.086 4.622 4.640 0.114 0.000 0.197 279 D C -0.424 175.673 176.300 -0.338 0.000 0.987 279 D CA 1.747 55.684 54.000 -0.105 0.000 0.829 279 D CB 0.076 40.894 40.800 0.030 0.000 0.961 279 D HN 0.598 nan 8.370 nan 0.000 0.460 280 Y N -1.019 119.294 120.300 0.022 0.000 2.536 280 Y HA 0.316 4.932 4.550 0.111 0.000 0.347 280 Y C 0.972 176.884 175.900 0.021 0.000 1.000 280 Y CA -1.014 57.098 58.100 0.020 0.000 1.051 280 Y CB 1.681 40.151 38.460 0.018 0.000 1.259 280 Y HN -0.223 nan 8.280 nan 0.000 0.468 281 R N 1.315 121.913 120.500 0.163 0.000 3.310 281 R HA 0.992 5.400 4.340 0.114 0.000 0.214 281 R C -1.404 174.963 176.300 0.111 0.000 1.680 281 R CA -1.035 55.129 56.100 0.107 0.000 0.927 281 R CB 0.806 31.142 30.300 0.060 0.000 2.186 281 R HN 0.616 nan 8.270 nan 0.000 0.538 282 A N 0.220 123.087 122.820 0.078 0.000 2.429 282 A HA 0.691 5.079 4.320 0.114 0.000 0.289 282 A C -0.829 176.785 177.584 0.049 0.000 1.043 282 A CA -0.513 51.562 52.037 0.064 0.000 0.722 282 A CB 1.508 20.543 19.000 0.058 0.000 1.243 282 A HN 0.913 nan 8.150 nan 0.000 0.415 301 T N 3.433 117.982 114.554 -0.008 0.000 2.900 301 T HA 0.882 5.301 4.350 0.114 0.000 0.303 301 T C -1.574 173.120 174.700 -0.008 0.000 1.142 301 T CA -0.334 61.759 62.100 -0.011 0.000 1.007 301 T CB 1.074 69.936 68.868 -0.011 0.000 1.156 301 T HN 0.747 nan 8.240 nan 0.000 0.490 302 I N 0.801 121.365 120.570 -0.011 0.000 2.571 302 I HA 0.581 4.820 4.170 0.114 0.000 0.289 302 I C -0.719 175.392 176.117 -0.009 0.000 1.115 302 I CA -1.151 60.146 61.300 -0.006 0.000 1.045 302 I CB 2.143 40.140 38.000 -0.004 0.000 1.238 302 I HN 0.350 nan 8.210 nan 0.000 0.424 303 K N 6.769 127.170 120.400 0.001 0.000 2.258 303 K HA 0.631 5.020 4.320 0.114 0.000 0.284 303 K C -0.839 175.772 176.600 0.020 0.000 1.051 303 K CA -0.299 55.990 56.287 0.004 0.000 0.923 303 K CB 1.532 34.039 32.500 0.011 0.000 1.046 303 K HN 0.603 nan 8.250 nan 0.000 0.474 304 M N 2.685 122.296 119.600 0.019 0.000 2.528 304 M HA 0.344 4.892 4.480 0.114 0.000 0.321 304 M C -0.504 175.894 176.300 0.163 0.000 1.153 304 M CA -1.272 54.072 55.300 0.072 0.000 0.951 304 M CB 2.145 34.767 32.600 0.038 0.000 1.705 304 M HN 0.352 nan 8.290 nan 0.000 0.451 305 V N -0.329 119.716 119.914 0.217 0.000 2.628 305 V HA 0.570 4.759 4.120 0.114 0.000 0.306 305 V C -0.506 175.718 176.094 0.216 0.000 1.045 305 V CA -1.087 61.347 62.300 0.223 0.000 0.905 305 V CB 1.641 33.524 31.823 0.101 0.000 0.997 305 V HN 0.881 nan 8.190 nan 0.000 0.436 306 K N 3.587 124.015 120.400 0.047 0.000 2.412 306 K HA 0.195 4.583 4.320 0.114 0.000 0.284 306 K C 0.342 176.803 176.600 -0.232 0.000 1.046 306 K CA 0.186 56.206 56.287 -0.445 0.000 0.999 306 K CB -0.012 32.211 32.500 -0.462 0.000 0.941 306 K HN 0.925 nan 8.250 nan 0.000 0.474 307 N N 4.644 123.200 118.700 -0.241 0.000 2.453 307 N HA 0.076 4.885 4.740 0.114 0.000 0.253 307 N C -2.291 173.153 175.510 -0.110 0.000 1.252 307 N CA -1.184 51.795 53.050 -0.118 0.000 0.917 307 N CB 0.511 38.948 38.487 -0.084 0.000 1.117 307 N HN 0.499 nan 8.380 nan 0.000 0.442 308 P HA -0.022 nan 4.420 nan 0.000 0.272 308 P C -1.166 176.110 177.300 -0.041 0.000 1.223 308 P CA 0.043 63.113 63.100 -0.049 0.000 0.784 308 P CB 0.680 32.361 31.700 -0.031 0.000 0.923 309 D N 2.021 122.400 120.400 -0.035 0.000 2.456 309 D HA 0.159 4.867 4.640 0.114 0.000 0.219 309 D C 1.325 177.620 176.300 -0.008 0.000 1.126 309 D CA -0.466 53.525 54.000 -0.014 0.000 0.890 309 D CB 0.011 40.803 40.800 -0.013 0.000 1.025 309 D HN 0.179 nan 8.370 nan 0.000 0.511 310 I N 2.754 123.332 120.570 0.013 0.000 2.113 310 I HA -0.241 3.997 4.170 0.114 0.000 0.238 310 I C 2.473 178.567 176.117 -0.038 0.000 1.070 310 I CA 0.705 62.007 61.300 0.002 0.000 1.332 310 I CB -0.194 37.844 38.000 0.063 0.000 1.044 310 I HN 0.295 nan 8.210 nan 0.000 0.402 311 V N 1.021 120.978 119.914 0.071 0.000 2.490 311 V HA -0.248 3.940 4.120 0.114 0.000 0.250 311 V C 2.548 178.625 176.094 -0.028 0.000 1.061 311 V CA 2.018 64.359 62.300 0.068 0.000 1.064 311 V CB -0.388 31.618 31.823 0.305 0.000 0.670 311 V HN 0.428 nan 8.190 nan 0.000 0.461 312 A N 0.114 122.930 122.820 -0.007 0.000 1.930 312 A HA 0.022 4.411 4.320 0.114 0.000 0.217 312 A C 2.360 179.909 177.584 -0.058 0.000 1.175 312 A CA 1.727 53.749 52.037 -0.024 0.000 0.627 312 A CB -1.332 17.661 19.000 -0.011 0.000 0.815 312 A HN 0.670 nan 8.150 nan 0.000 0.443 313 G N -0.719 108.035 108.800 -0.076 0.000 2.408 313 G HA2 -0.067 3.962 3.960 0.114 0.000 0.217 313 G HA3 -0.067 3.962 3.960 0.114 0.000 0.217 313 G C 1.460 176.283 174.900 -0.128 0.000 1.150 313 G CA 1.166 46.213 45.100 -0.088 0.000 0.776 313 G HN 0.305 nan 8.290 nan 0.000 0.542 314 V N 1.271 121.054 119.914 -0.219 0.000 2.548 314 V HA -0.020 4.169 4.120 0.114 0.000 0.249 314 V C 3.165 179.157 176.094 -0.171 0.000 1.055 314 V CA 1.760 63.883 62.300 -0.294 0.000 1.065 314 V CB -0.388 31.026 31.823 -0.682 0.000 0.681 314 V HN 0.443 nan 8.190 nan 0.000 0.462 315 A N -0.382 122.364 122.820 -0.124 0.000 2.167 315 A HA 0.228 4.617 4.320 0.114 0.000 0.214 315 A C 2.118 179.672 177.584 -0.051 0.000 1.151 315 A CA 1.236 53.232 52.037 -0.068 0.000 0.735 315 A CB -0.310 18.662 19.000 -0.047 0.000 0.802 315 A HN 0.529 nan 8.150 nan 0.000 0.467 316 A N -0.666 122.121 122.820 -0.055 0.000 2.275 316 A HA 0.458 4.847 4.320 0.114 0.000 0.212 316 A C 0.778 178.343 177.584 -0.032 0.000 1.201 316 A CA -0.349 51.665 52.037 -0.039 0.000 0.843 316 A CB -0.321 18.657 19.000 -0.037 0.000 0.873 316 A HN 0.416 nan 8.150 nan 0.000 0.492 317 L N 0.158 121.359 121.223 -0.036 0.000 2.514 317 L HA 0.015 4.424 4.340 0.114 0.000 0.280 317 L C 1.305 178.172 176.870 -0.005 0.000 1.223 317 L CA -0.365 54.465 54.840 -0.017 0.000 0.864 317 L CB 0.502 42.554 42.059 -0.012 0.000 1.118 317 L HN 0.178 nan 8.230 nan 0.000 0.494 318 K N 1.136 121.538 120.400 0.002 0.000 2.244 318 K HA 0.158 4.547 4.320 0.114 0.000 0.200 318 K C -0.224 176.370 176.600 -0.009 0.000 1.052 318 K CA 0.656 56.941 56.287 -0.003 0.000 0.980 318 K CB 0.046 32.544 32.500 -0.003 0.000 0.838 318 K HN 0.605 nan 8.250 nan 0.000 0.481 319 D N -0.201 120.205 120.400 0.010 0.000 2.457 319 D HA 0.311 5.020 4.640 0.114 0.000 0.240 319 D C -0.436 175.898 176.300 0.056 0.000 1.041 319 D CA -0.537 53.438 54.000 -0.043 0.000 0.861 319 D CB 1.017 41.800 40.800 -0.028 0.000 1.394 319 D HN 0.079 nan 8.370 nan 0.000 0.473 320 H N -0.429 118.651 119.070 0.016 0.000 2.899 320 H HA -0.199 4.426 4.556 0.114 0.000 0.282 320 H C -0.009 175.335 175.328 0.028 0.000 1.198 320 H CA 0.619 56.682 56.048 0.025 0.000 1.140 320 H CB -0.894 28.879 29.762 0.019 0.000 1.317 320 H HN 0.447 nan 8.280 nan 0.000 0.375 321 R N 2.378 122.936 120.500 0.096 0.000 2.401 321 R HA 0.191 4.600 4.340 0.114 0.000 0.299 321 R C -2.046 174.318 176.300 0.106 0.000 1.064 321 R CA -0.864 55.279 56.100 0.070 0.000 1.000 321 R CB 0.845 31.165 30.300 0.034 0.000 0.973 321 R HN 0.059 nan 8.270 nan 0.000 0.438 322 P HA 0.034 nan 4.420 nan 0.000 0.284 322 P C -1.321 176.127 177.300 0.246 0.000 1.292 322 P CA -0.533 62.689 63.100 0.202 0.000 0.800 322 P CB 0.421 32.249 31.700 0.214 0.000 1.188 323 Y N 0.551 120.974 120.300 0.205 0.000 2.496 323 Y HA 0.253 4.871 4.550 0.114 0.000 0.334 323 Y C -0.515 175.494 175.900 0.182 0.000 1.080 323 Y CA 0.164 58.388 58.100 0.207 0.000 1.355 323 Y CB 0.130 38.798 38.460 0.346 0.000 1.193 323 Y HN -0.035 nan 8.280 nan 0.000 0.523 324 V N 7.398 127.173 119.914 -0.232 0.000 2.435 324 V HA 0.497 4.686 4.120 0.114 0.000 0.290 324 V C -0.619 175.383 176.094 -0.152 0.000 1.030 324 V CA -0.912 61.348 62.300 -0.066 0.000 0.881 324 V CB 1.348 33.174 31.823 0.005 0.000 0.983 324 V HN 0.577 nan 8.190 nan 0.000 0.445 325 V N 3.262 123.213 119.914 0.061 0.000 2.656 325 V HA 0.944 5.132 4.120 0.114 0.000 0.307 325 V C 0.487 176.655 176.094 0.124 0.000 1.051 325 V CA -0.108 62.213 62.300 0.036 0.000 0.893 325 V CB 1.657 33.517 31.823 0.062 0.000 0.999 325 V HN 1.034 nan 8.190 nan 0.000 0.426 326 G N 2.075 110.901 108.800 0.042 0.000 2.798 326 G HA2 0.822 4.851 3.960 0.114 0.000 0.286 326 G HA3 0.822 4.851 3.960 0.114 0.000 0.286 326 G C -1.925 172.968 174.900 -0.012 0.000 1.389 326 G CA -0.543 44.672 45.100 0.191 0.000 0.894 326 G HN 0.315 nan 8.290 nan 0.000 0.488 327 F N -0.212 119.805 119.950 0.113 0.000 2.546 327 F HA 0.701 5.300 4.527 0.120 0.000 0.320 327 F C 0.480 176.367 175.800 0.145 0.000 1.076 327 F CA -1.203 56.869 58.000 0.120 0.000 0.928 327 F CB 2.590 41.648 39.000 0.097 0.000 1.189 327 F HN 0.573 nan 8.300 nan 0.000 0.465 328 A N 1.851 124.835 122.820 0.273 0.000 2.322 328 A HA 0.713 5.101 4.320 0.114 0.000 0.327 328 A C -0.227 177.487 177.584 0.216 0.000 1.394 328 A CA -0.601 51.605 52.037 0.281 0.000 0.921 328 A CB -0.243 18.939 19.000 0.303 0.000 1.153 328 A HN 0.880 nan 8.150 nan 0.000 0.523 329 A N 2.855 125.773 122.820 0.163 0.000 2.544 329 A HA 0.537 4.926 4.320 0.114 0.000 0.301 329 A C 0.099 177.659 177.584 -0.039 0.000 1.368 329 A CA 0.076 52.161 52.037 0.080 0.000 1.045 329 A CB -0.316 18.725 19.000 0.067 0.000 1.129 329 A HN 0.746 nan 8.150 nan 0.000 0.540 330 E N 1.401 121.593 120.200 -0.012 0.000 2.321 330 E HA 0.468 4.887 4.350 0.114 0.000 0.278 330 E C 0.782 177.372 176.600 -0.017 0.000 0.902 330 E CA 0.110 56.458 56.400 -0.086 0.000 0.758 330 E CB 1.323 30.966 29.700 -0.095 0.000 1.213 330 E HN 0.499 nan 8.360 nan 0.000 0.426 331 T N 1.133 115.664 114.554 -0.038 0.000 3.065 331 T HA 0.119 4.538 4.350 0.114 0.000 0.234 331 T C 0.625 175.329 174.700 0.008 0.000 1.017 331 T CA 0.628 62.725 62.100 -0.005 0.000 1.292 331 T CB -0.659 68.202 68.868 -0.012 0.000 1.005 331 T HN 0.519 nan 8.240 nan 0.000 0.423 332 N N 1.267 119.966 118.700 -0.003 0.000 2.487 332 N HA 0.315 5.124 4.740 0.114 0.000 0.292 332 N C -1.066 174.457 175.510 0.023 0.000 1.108 332 N CA -0.734 52.326 53.050 0.016 0.000 0.956 332 N CB -0.110 38.385 38.487 0.013 0.000 1.176 332 N HN 0.614 nan 8.380 nan 0.000 0.484 333 N N -0.603 118.126 118.700 0.048 0.000 2.663 333 N HA -0.166 4.643 4.740 0.114 0.000 0.263 333 N C -0.361 175.212 175.510 0.106 0.000 1.109 333 N CA 0.245 53.338 53.050 0.071 0.000 0.701 333 N CB -0.848 37.684 38.487 0.076 0.000 0.879 333 N HN 0.348 nan 8.380 nan 0.000 0.550 334 V N 0.030 120.010 119.914 0.109 0.000 2.391 334 V HA -0.096 4.093 4.120 0.114 0.000 0.237 334 V C 2.062 178.236 176.094 0.132 0.000 1.046 334 V CA 1.632 64.021 62.300 0.148 0.000 1.053 334 V CB -0.330 31.588 31.823 0.158 0.000 0.704 334 V HN 0.497 nan 8.190 nan 0.000 0.475 335 E N 0.443 120.719 120.200 0.126 0.000 2.331 335 E HA -0.254 4.164 4.350 0.114 0.000 0.199 335 E C 1.913 178.373 176.600 -0.234 0.000 1.008 335 E CA 1.572 57.966 56.400 -0.010 0.000 0.843 335 E CB 0.083 29.890 29.700 0.178 0.000 0.761 335 E HN 0.770 nan 8.360 nan 0.000 0.507 336 E N -0.579 119.576 120.200 -0.075 0.000 2.024 336 E HA -0.145 4.274 4.350 0.114 0.000 0.190 336 E C 1.796 178.338 176.600 -0.096 0.000 0.974 336 E CA 0.809 57.157 56.400 -0.086 0.000 0.810 336 E CB -0.435 29.263 29.700 -0.004 0.000 0.775 336 E HN 0.257 nan 8.360 nan 0.000 0.453 337 Y N 1.865 122.112 120.300 -0.088 0.000 2.114 337 Y HA -0.320 4.300 4.550 0.117 0.000 0.282 337 Y C 2.320 178.162 175.900 -0.097 0.000 1.165 337 Y CA 1.744 59.806 58.100 -0.063 0.000 1.148 337 Y CB -0.409 38.041 38.460 -0.015 0.000 0.972 337 Y HN 0.062 nan 8.280 nan 0.000 0.504 338 A N 0.360 123.183 122.820 0.005 0.000 1.865 338 A HA -0.255 4.134 4.320 0.114 0.000 0.217 338 A C 2.304 179.704 177.584 -0.308 0.000 1.191 338 A CA 2.187 54.170 52.037 -0.090 0.000 0.623 338 A CB -0.734 18.232 19.000 -0.057 0.000 0.826 338 A HN 0.543 nan 8.150 nan 0.000 0.444 339 R N -1.597 118.583 120.500 -0.535 0.000 2.115 339 R HA -0.111 4.297 4.340 0.114 0.000 0.230 339 R C 2.456 178.586 176.300 -0.283 0.000 1.111 339 R CA 1.449 57.264 56.100 -0.475 0.000 0.976 339 R CB -0.171 29.801 30.300 -0.547 0.000 0.870 339 R HN 0.569 nan 8.270 nan 0.000 0.445 340 Q N 0.890 120.521 119.800 -0.281 0.000 2.137 340 Q HA -0.091 4.318 4.340 0.114 0.000 0.198 340 Q C 1.735 177.579 176.000 -0.261 0.000 0.960 340 Q CA 1.530 57.185 55.803 -0.247 0.000 0.847 340 Q CB 0.104 28.691 28.738 -0.252 0.000 0.915 340 Q HN 0.090 nan 8.270 nan 0.000 0.448 341 K N -0.322 119.878 120.400 -0.334 0.000 2.057 341 K HA -0.122 4.267 4.320 0.114 0.000 0.206 341 K C 2.148 178.669 176.600 -0.131 0.000 1.050 341 K CA 0.948 57.073 56.287 -0.270 0.000 0.935 341 K CB -0.083 32.246 32.500 -0.285 0.000 0.715 341 K HN 0.057 nan 8.250 nan 0.000 0.439 342 R N 0.542 120.977 120.500 -0.109 0.000 2.091 342 R HA -0.134 4.275 4.340 0.114 0.000 0.238 342 R C 2.157 178.422 176.300 -0.058 0.000 1.136 342 R CA 1.756 57.822 56.100 -0.056 0.000 0.959 342 R CB -0.221 30.060 30.300 -0.032 0.000 0.856 342 R HN 0.230 nan 8.270 nan 0.000 0.437 343 I N 0.252 120.772 120.570 -0.082 0.000 2.277 343 I HA -0.219 4.020 4.170 0.114 0.000 0.243 343 I C 2.482 178.559 176.117 -0.066 0.000 1.094 343 I CA 0.702 61.961 61.300 -0.068 0.000 1.393 343 I CB -0.206 37.746 38.000 -0.079 0.000 1.078 343 I HN 0.085 nan 8.210 nan 0.000 0.417 344 R N 1.554 122.003 120.500 -0.086 0.000 2.113 344 R HA -0.187 4.222 4.340 0.114 0.000 0.231 344 R C 2.012 178.279 176.300 -0.055 0.000 1.129 344 R CA 1.617 57.672 56.100 -0.075 0.000 0.915 344 R CB -1.019 29.222 30.300 -0.099 0.000 0.837 344 R HN 0.342 nan 8.270 nan 0.000 0.430 345 K N 1.066 121.435 120.400 -0.052 0.000 2.574 345 K HA -0.031 4.358 4.320 0.114 0.000 0.193 345 K C 0.182 176.764 176.600 -0.031 0.000 1.035 345 K CA 0.109 56.375 56.287 -0.034 0.000 0.982 345 K CB -0.419 32.070 32.500 -0.019 0.000 0.795 345 K HN 0.389 nan 8.250 nan 0.000 0.491 346 N N 1.200 119.879 118.700 -0.035 0.000 2.708 346 N HA -0.183 4.626 4.740 0.114 0.000 0.255 346 N C -1.037 174.451 175.510 -0.038 0.000 1.046 346 N CA -0.230 52.800 53.050 -0.033 0.000 0.715 346 N CB -0.778 37.691 38.487 -0.030 0.000 0.895 346 N HN 0.144 nan 8.380 nan 0.000 0.545 347 L N 0.351 121.551 121.223 -0.038 0.000 2.375 347 L HA 0.286 4.695 4.340 0.114 0.000 0.268 347 L C 1.089 177.904 176.870 -0.091 0.000 1.058 347 L CA -0.574 54.233 54.840 -0.055 0.000 0.803 347 L CB 0.951 42.996 42.059 -0.023 0.000 1.212 347 L HN 0.136 nan 8.230 nan 0.000 0.451 348 D N 0.335 120.604 120.400 -0.219 0.000 2.333 348 D HA 0.203 4.911 4.640 0.114 0.000 0.208 348 D C -0.483 175.745 176.300 -0.121 0.000 0.984 348 D CA 0.553 54.388 54.000 -0.275 0.000 0.873 348 D CB 0.584 40.886 40.800 -0.830 0.000 0.935 348 D HN 0.082 nan 8.370 nan 0.000 0.521 349 L N 0.007 121.171 121.223 -0.100 0.000 2.612 349 L HA 0.506 4.915 4.340 0.114 0.000 0.256 349 L C -2.257 174.627 176.870 0.024 0.000 0.949 349 L CA -0.740 54.137 54.840 0.061 0.000 0.867 349 L CB 2.162 44.273 42.059 0.086 0.000 1.417 349 L HN -0.160 nan 8.230 nan 0.000 0.414 350 I N 2.419 123.038 120.570 0.080 0.000 2.802 350 I HA 0.628 4.866 4.170 0.114 0.000 0.298 350 I C -1.319 174.789 176.117 -0.016 0.000 1.176 350 I CA -0.397 60.905 61.300 0.003 0.000 1.025 350 I CB 1.877 39.923 38.000 0.078 0.000 1.243 350 I HN 0.786 nan 8.210 nan 0.000 0.424 351 C N 5.867 125.030 119.300 -0.229 0.000 2.411 351 C HA 1.008 5.537 4.460 0.114 0.000 0.330 351 C C 0.310 175.309 174.990 0.014 0.000 1.224 351 C CA -0.325 58.584 59.018 -0.183 0.000 1.770 351 C CB 0.438 27.910 27.740 -0.446 0.000 2.297 351 C HN 0.858 nan 8.230 nan 0.000 0.507 352 A N 2.541 125.431 122.820 0.117 0.000 2.568 352 A HA 0.921 5.309 4.320 0.114 0.000 0.291 352 A C -1.161 176.535 177.584 0.187 0.000 1.159 352 A CA -0.761 51.394 52.037 0.196 0.000 0.679 352 A CB 1.183 20.343 19.000 0.267 0.000 1.285 352 A HN 0.989 nan 8.150 nan 0.000 0.428 365 D N 0.756 121.157 120.400 0.002 0.000 2.369 365 D HA 0.312 5.021 4.640 0.114 0.000 0.211 365 D C -0.423 175.885 176.300 0.012 0.000 1.077 365 D CA 0.065 54.068 54.000 0.005 0.000 0.842 365 D CB 0.117 40.918 40.800 0.002 0.000 0.947 365 D HN 0.251 nan 8.370 nan 0.000 0.509 366 N N 0.623 119.331 118.700 0.014 0.000 2.295 366 N HA 0.425 5.234 4.740 0.114 0.000 0.293 366 N C -1.491 174.033 175.510 0.024 0.000 1.040 366 N CA -0.714 52.346 53.050 0.018 0.000 0.840 366 N CB 1.691 40.186 38.487 0.013 0.000 1.468 366 N HN -0.087 nan 8.380 nan 0.000 0.478 367 N N -0.082 118.637 118.700 0.032 0.000 2.277 367 N HA 0.714 5.523 4.740 0.114 0.000 0.286 367 N C -1.869 173.668 175.510 0.044 0.000 1.140 367 N CA -0.641 52.433 53.050 0.041 0.000 0.799 367 N CB 1.943 40.463 38.487 0.055 0.000 1.596 367 N HN 0.508 nan 8.380 nan 0.000 0.473 368 A N 2.783 125.631 122.820 0.046 0.000 2.256 368 A HA 0.672 5.061 4.320 0.114 0.000 0.317 368 A C -1.021 176.602 177.584 0.065 0.000 1.318 368 A CA -0.421 51.642 52.037 0.043 0.000 0.894 368 A CB -0.170 18.848 19.000 0.030 0.000 1.165 368 A HN 0.614 nan 8.150 nan 0.000 0.525 369 L N 1.842 123.106 121.223 0.068 0.000 2.342 369 L HA 0.516 4.925 4.340 0.114 0.000 0.271 369 L C -0.063 176.864 176.870 0.096 0.000 1.008 369 L CA -0.552 54.345 54.840 0.095 0.000 0.818 369 L CB 2.200 44.319 42.059 0.101 0.000 1.296 369 L HN 0.878 nan 8.230 nan 0.000 0.427 370 H N 2.793 121.837 119.070 -0.043 0.000 2.538 370 H HA 0.656 5.281 4.556 0.114 0.000 0.353 370 H C -1.399 173.739 175.328 -0.317 0.000 1.109 370 H CA -0.879 55.054 56.048 -0.191 0.000 1.192 370 H CB 1.506 31.153 29.762 -0.191 0.000 1.555 370 H HN 0.367 nan 8.280 nan 0.000 0.518 371 L N 4.776 125.871 121.223 -0.213 0.000 2.342 371 L HA 0.505 4.914 4.340 0.114 0.000 0.271 371 L C -1.293 175.279 176.870 -0.495 0.000 1.008 371 L CA -0.840 53.870 54.840 -0.217 0.000 0.818 371 L CB 1.815 43.974 42.059 0.166 0.000 1.296 371 L HN 0.537 nan 8.230 nan 0.000 0.427 372 F N 0.362 120.414 119.950 0.170 0.000 2.581 372 F HA 0.579 5.174 4.527 0.113 0.000 0.311 372 F C -0.579 175.403 175.800 0.304 0.000 1.113 372 F CA -0.562 57.471 58.000 0.055 0.000 0.935 372 F CB 1.740 40.662 39.000 -0.130 0.000 1.232 372 F HN 0.551 nan 8.300 nan 0.000 0.445 373 W N 1.156 122.556 121.300 0.167 0.000 3.032 373 W HA 0.553 5.281 4.660 0.113 0.000 0.341 373 W C 0.546 177.115 176.519 0.083 0.000 1.202 373 W CA -0.979 56.426 57.345 0.100 0.000 1.132 373 W CB 0.982 30.504 29.460 0.103 0.000 1.465 373 W HN 0.630 nan 8.180 nan 0.000 0.576 374 Q N 0.075 120.015 119.800 0.233 0.000 2.096 374 Q HA -0.191 4.217 4.340 0.114 0.000 0.204 374 Q C -0.089 175.908 176.000 -0.005 0.000 0.982 374 Q CA 1.887 57.738 55.803 0.079 0.000 0.850 374 Q CB -0.151 28.645 28.738 0.097 0.000 0.901 374 Q HN 0.487 nan 8.270 nan 0.000 0.422 375 D N 0.262 120.706 120.400 0.072 0.000 2.781 375 D HA 0.411 5.119 4.640 0.114 0.000 0.254 375 D C -0.313 175.775 176.300 -0.353 0.000 1.213 375 D CA 0.693 54.691 54.000 -0.004 0.000 0.994 375 D CB 0.475 41.395 40.800 0.200 0.000 1.019 375 D HN 0.446 nan 8.370 nan 0.000 0.514 376 G N 0.962 109.313 108.800 -0.748 0.000 2.353 376 G HA2 0.276 4.305 3.960 0.114 0.000 0.424 376 G HA3 0.276 4.305 3.960 0.114 0.000 0.424 376 G C -1.904 172.016 174.900 -1.633 0.000 1.320 376 G CA -0.678 43.761 45.100 -1.102 0.000 0.995 376 G HN 0.310 nan 8.290 nan 0.000 0.580 377 D N -0.827 118.746 120.400 -1.377 0.000 2.639 377 D HA 0.680 5.388 4.640 0.114 0.000 0.271 377 D C -1.001 175.083 176.300 -0.361 0.000 1.254 377 D CA -0.630 52.847 54.000 -0.871 0.000 0.810 377 D CB 2.201 42.857 40.800 -0.240 0.000 1.351 377 D HN 0.836 nan 8.370 nan 0.000 0.427 378 K N 0.879 121.303 120.400 0.039 0.000 2.579 378 K HA 0.386 4.775 4.320 0.114 0.000 0.257 378 K C -2.117 174.563 176.600 0.133 0.000 0.950 378 K CA -0.688 55.714 56.287 0.193 0.000 0.862 378 K CB 2.013 34.767 32.500 0.424 0.000 1.317 378 K HN 0.295 nan 8.250 nan 0.000 0.436 379 V N 5.276 125.150 119.914 -0.068 0.000 2.481 379 V HA 0.433 4.622 4.120 0.114 0.000 0.286 379 V C -0.244 175.818 176.094 -0.054 0.000 1.042 379 V CA -0.722 61.467 62.300 -0.186 0.000 0.928 379 V CB 1.312 32.907 31.823 -0.380 0.000 0.986 379 V HN 0.617 nan 8.190 nan 0.000 0.462 380 L N 7.516 128.727 121.223 -0.021 0.000 2.295 380 L HA 0.435 4.844 4.340 0.114 0.000 0.281 380 L C -1.997 174.870 176.870 -0.004 0.000 1.018 380 L CA -1.708 53.133 54.840 0.003 0.000 0.841 380 L CB 1.662 43.736 42.059 0.025 0.000 1.218 380 L HN 0.465 nan 8.230 nan 0.000 0.424 381 P HA -0.130 nan 4.420 nan 0.000 0.269 381 P C -0.357 176.946 177.300 0.004 0.000 1.205 381 P CA -0.528 62.568 63.100 -0.008 0.000 0.780 381 P CB 0.932 32.628 31.700 -0.007 0.000 0.858 382 L N 2.585 123.811 121.223 0.004 0.000 2.534 382 L HA 0.056 4.464 4.340 0.114 0.000 0.271 382 L C 0.713 177.590 176.870 0.012 0.000 1.178 382 L CA 0.896 55.742 54.840 0.011 0.000 0.907 382 L CB -1.343 40.721 42.059 0.009 0.000 1.164 382 L HN 0.644 nan 8.230 nan 0.000 0.482 383 E N 4.511 124.721 120.200 0.016 0.000 2.432 383 E HA 0.304 4.723 4.350 0.114 0.000 0.279 383 E C -1.120 175.491 176.600 0.018 0.000 1.099 383 E CA -1.173 55.236 56.400 0.015 0.000 0.859 383 E CB 0.892 30.601 29.700 0.014 0.000 1.402 383 E HN 0.571 nan 8.360 nan 0.000 0.451 384 R N 0.845 121.355 120.500 0.016 0.000 2.697 384 R HA 0.108 4.517 4.340 0.114 0.000 0.265 384 R C 0.440 176.754 176.300 0.024 0.000 1.009 384 R CA 0.040 56.151 56.100 0.017 0.000 1.099 384 R CB 0.692 31.001 30.300 0.014 0.000 0.965 384 R HN 0.510 nan 8.270 nan 0.000 0.428 385 K N 2.090 122.506 120.400 0.026 0.000 2.026 385 K HA -0.187 4.202 4.320 0.114 0.000 0.208 385 K C 1.732 178.354 176.600 0.037 0.000 1.048 385 K CA 2.286 58.595 56.287 0.035 0.000 0.929 385 K CB -0.120 32.401 32.500 0.035 0.000 0.713 385 K HN 0.644 nan 8.250 nan 0.000 0.439 386 E N 1.133 121.352 120.200 0.032 0.000 2.136 386 E HA -0.244 4.174 4.350 0.114 0.000 0.202 386 E C 1.854 178.472 176.600 0.029 0.000 1.019 386 E CA 1.253 57.672 56.400 0.032 0.000 0.819 386 E CB -0.300 29.416 29.700 0.026 0.000 0.739 386 E HN 0.076 nan 8.360 nan 0.000 0.458 387 L N -0.222 121.016 121.223 0.025 0.000 2.027 387 L HA -0.072 4.337 4.340 0.114 0.000 0.206 387 L C 2.101 178.987 176.870 0.026 0.000 1.074 387 L CA 1.195 56.048 54.840 0.022 0.000 0.745 387 L CB -0.664 41.406 42.059 0.018 0.000 0.898 387 L HN 0.173 nan 8.230 nan 0.000 0.433 388 L N -0.298 120.945 121.223 0.033 0.000 1.990 388 L HA -0.148 4.260 4.340 0.114 0.000 0.213 388 L C 2.419 179.318 176.870 0.048 0.000 1.072 388 L CA 2.202 57.067 54.840 0.042 0.000 0.755 388 L CB -1.464 40.626 42.059 0.053 0.000 0.889 388 L HN 0.339 nan 8.230 nan 0.000 0.432 389 G N -1.931 106.900 108.800 0.052 0.000 2.475 389 G HA2 -0.318 3.711 3.960 0.114 0.000 0.220 389 G HA3 -0.318 3.711 3.960 0.114 0.000 0.220 389 G C 1.526 176.446 174.900 0.034 0.000 1.125 389 G CA 0.946 46.078 45.100 0.053 0.000 0.755 389 G HN 0.513 nan 8.290 nan 0.000 0.565 390 Q N -0.631 119.183 119.800 0.025 0.000 2.062 390 Q HA 0.122 4.531 4.340 0.114 0.000 0.196 390 Q C 2.712 178.716 176.000 0.007 0.000 0.967 390 Q CA 0.677 56.487 55.803 0.012 0.000 0.832 390 Q CB -0.173 28.572 28.738 0.011 0.000 0.899 390 Q HN 0.465 nan 8.270 nan 0.000 0.442 391 L N 0.380 121.611 121.223 0.012 0.000 2.042 391 L HA -0.226 4.183 4.340 0.114 0.000 0.210 391 L C 2.329 179.201 176.870 0.003 0.000 1.076 391 L CA 0.599 55.443 54.840 0.007 0.000 0.749 391 L CB -0.592 41.475 42.059 0.014 0.000 0.893 391 L HN 0.274 nan 8.230 nan 0.000 0.432 392 L N 0.105 121.338 121.223 0.016 0.000 1.961 392 L HA -0.206 4.203 4.340 0.114 0.000 0.210 392 L C 2.380 179.248 176.870 -0.003 0.000 1.072 392 L CA 1.813 56.663 54.840 0.017 0.000 0.749 392 L CB -0.922 41.169 42.059 0.053 0.000 0.889 392 L HN 0.156 nan 8.230 nan 0.000 0.432 393 L N -0.017 121.208 121.223 0.003 0.000 2.051 393 L HA -0.279 4.129 4.340 0.114 0.000 0.214 393 L C 2.085 178.930 176.870 -0.041 0.000 1.076 393 L CA 2.310 57.139 54.840 -0.018 0.000 0.758 393 L CB -1.055 40.993 42.059 -0.018 0.000 0.890 393 L HN 0.413 nan 8.230 nan 0.000 0.433 394 D N -0.929 119.450 120.400 -0.035 0.000 2.149 394 D HA -0.208 4.501 4.640 0.114 0.000 0.198 394 D C 2.115 178.374 176.300 -0.068 0.000 0.990 394 D CA 1.105 55.079 54.000 -0.044 0.000 0.839 394 D CB 0.117 40.899 40.800 -0.030 0.000 0.948 394 D HN 0.457 nan 8.370 nan 0.000 0.460 395 E N -0.222 119.934 120.200 -0.074 0.000 2.046 395 E HA -0.021 4.398 4.350 0.114 0.000 0.190 395 E C 2.105 178.610 176.600 -0.158 0.000 0.982 395 E CA 0.552 56.877 56.400 -0.126 0.000 0.800 395 E CB -0.157 29.481 29.700 -0.103 0.000 0.756 395 E HN 0.307 nan 8.360 nan 0.000 0.449 396 I N -0.289 120.224 120.570 -0.096 0.000 2.099 396 I HA -0.317 3.922 4.170 0.114 0.000 0.239 396 I C 2.222 178.254 176.117 -0.142 0.000 1.066 396 I CA 1.112 62.368 61.300 -0.074 0.000 1.324 396 I CB -0.527 37.467 38.000 -0.011 0.000 1.037 396 I HN 0.014 nan 8.210 nan 0.000 0.401 397 V N 0.770 120.608 119.914 -0.127 0.000 2.278 397 V HA -0.353 3.836 4.120 0.114 0.000 0.251 397 V C 2.531 178.581 176.094 -0.072 0.000 1.062 397 V CA 2.716 64.950 62.300 -0.111 0.000 1.038 397 V CB -1.317 30.453 31.823 -0.089 0.000 0.646 397 V HN 0.529 nan 8.190 nan 0.000 0.447 398 T N -0.658 113.833 114.554 -0.106 0.000 2.720 398 T HA -0.271 4.147 4.350 0.114 0.000 0.268 398 T C 2.091 176.684 174.700 -0.178 0.000 1.037 398 T CA 1.824 63.853 62.100 -0.118 0.000 1.144 398 T CB -0.309 68.482 68.868 -0.128 0.000 0.864 398 T HN 0.244 nan 8.240 nan 0.000 0.444 399 R N 0.064 120.408 120.500 -0.258 0.000 2.096 399 R HA -0.027 4.382 4.340 0.114 0.000 0.235 399 R C 2.085 178.189 176.300 -0.328 0.000 1.127 399 R CA 1.183 57.095 56.100 -0.312 0.000 0.968 399 R CB -0.789 29.340 30.300 -0.284 0.000 0.861 399 R HN 0.607 nan 8.270 nan 0.000 0.440 400 Y N 0.476 120.396 120.300 -0.633 0.000 2.263 400 Y HA -0.115 4.504 4.550 0.115 0.000 0.292 400 Y C 1.371 177.062 175.900 -0.349 0.000 1.130 400 Y CA 1.659 59.293 58.100 -0.778 0.000 1.179 400 Y CB -0.002 38.012 38.460 -0.743 0.000 0.998 400 Y HN 0.061 nan 8.280 nan 0.000 0.532 401 D N 0.241 120.533 120.400 -0.180 0.000 2.149 401 D HA -0.175 4.534 4.640 0.114 0.000 0.201 401 D C 2.027 178.213 176.300 -0.190 0.000 0.972 401 D CA 1.442 55.330 54.000 -0.186 0.000 0.835 401 D CB -0.249 40.515 40.800 -0.061 0.000 0.966 401 D HN 0.666 nan 8.370 nan 0.000 0.476 402 E N 1.284 121.391 120.200 -0.154 0.000 2.031 402 E HA -0.221 4.198 4.350 0.114 0.000 0.193 402 E C 1.942 178.485 176.600 -0.096 0.000 0.994 402 E CA 1.028 57.370 56.400 -0.098 0.000 0.800 402 E CB -0.003 29.654 29.700 -0.073 0.000 0.752 402 E HN 0.030 nan 8.360 nan 0.000 0.447 403 K N -0.100 120.233 120.400 -0.112 0.000 2.286 403 K HA -0.154 4.234 4.320 0.114 0.000 0.203 403 K C 1.293 177.821 176.600 -0.119 0.000 1.045 403 K CA 1.448 57.699 56.287 -0.060 0.000 0.935 403 K CB 0.021 32.540 32.500 0.032 0.000 0.737 403 K HN 0.164 nan 8.250 nan 0.000 0.460 404 N N 0.212 118.780 118.700 -0.219 0.000 2.325 404 N HA 0.010 4.818 4.740 0.114 0.000 0.182 404 N C 0.295 175.728 175.510 -0.128 0.000 1.088 404 N CA 0.207 53.134 53.050 -0.205 0.000 0.879 404 N CB 0.325 38.611 38.487 -0.335 0.000 0.983 404 N HN 0.003 nan 8.380 nan 0.000 0.471 405 R N 0.000 120.438 120.500 -0.104 0.000 2.786 405 R HA 0.000 4.409 4.340 0.114 0.000 0.208 405 R CA 0.000 56.060 56.100 -0.066 0.000 0.921 405 R CB 0.000 30.267 30.300 -0.055 0.000 0.687 405 R HN 0.000 nan 8.270 nan 0.000 0.535