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 1pyb_1_D DATA FIRST_RESID 205 DATA SEQUENCE ALIGIEDFLK VDLRVAKVLS AERVEGSEKL LKLTLSLGDE ERTVVAGIAK DATA SEQUENCE YYTPEELVGK KIVIVANLKP RKIFGIESQG MILAASDGEN LSVIVPDRDV DATA SEQUENCE KEGAKLS 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 205 A HA 0.000 nan 4.320 nan 0.000 0.244 205 A C 0.000 177.582 177.584 -0.003 0.000 1.274 205 A CA 0.000 52.033 52.037 -0.007 0.000 0.836 205 A CB 0.000 18.993 19.000 -0.011 0.000 0.831 206 L N -0.933 120.289 121.223 -0.002 0.000 2.503 206 L HA 0.509 4.849 4.340 0.000 0.000 0.248 206 L C -0.763 176.109 176.870 0.003 0.000 1.126 206 L CA -0.894 53.947 54.840 0.002 0.000 0.929 206 L CB 1.735 43.798 42.059 0.007 0.000 1.544 206 L HN 0.669 nan 8.230 nan 0.000 0.404 207 I N 1.787 122.361 120.570 0.008 0.000 2.755 207 I HA -0.021 4.149 4.170 0.000 0.000 0.303 207 I C 1.127 177.256 176.117 0.019 0.000 1.168 207 I CA 0.350 61.656 61.300 0.010 0.000 1.588 207 I CB -0.239 37.770 38.000 0.014 0.000 1.509 207 I HN 0.651 nan 8.210 nan 0.000 0.734 208 G N 5.846 114.650 108.800 0.005 0.000 3.397 208 G HA2 0.284 4.244 3.960 0.000 0.000 0.248 208 G HA3 0.284 4.244 3.960 0.000 0.000 0.248 208 G C 0.829 175.739 174.900 0.016 0.000 1.284 208 G CA 0.103 45.206 45.100 0.004 0.000 1.570 208 G HN 0.685 nan 8.290 nan 0.000 0.587 209 I N -1.655 118.950 120.570 0.057 0.000 3.664 209 I HA 0.135 4.305 4.170 0.000 0.000 0.251 209 I C 2.172 178.364 176.117 0.125 0.000 1.134 209 I CA -0.138 61.215 61.300 0.089 0.000 1.520 209 I CB -0.052 37.977 38.000 0.048 0.000 1.638 209 I HN 0.075 nan 8.210 nan 0.000 0.431 210 E N 1.758 122.004 120.200 0.076 0.000 2.097 210 E HA -0.242 4.108 4.350 0.000 0.000 0.196 210 E C 1.421 178.061 176.600 0.066 0.000 1.000 210 E CA 1.773 58.208 56.400 0.059 0.000 0.804 210 E CB -0.065 29.657 29.700 0.036 0.000 0.740 210 E HN 0.450 nan 8.360 nan 0.000 0.454 211 D N 0.013 120.461 120.400 0.081 0.000 2.117 211 D HA -0.150 4.490 4.640 0.000 0.000 0.197 211 D C 1.809 178.175 176.300 0.110 0.000 0.987 211 D CA 0.785 54.832 54.000 0.078 0.000 0.829 211 D CB -0.193 40.655 40.800 0.079 0.000 0.961 211 D HN 0.104 nan 8.370 nan 0.000 0.460 212 F N 1.852 121.800 119.950 -0.004 0.000 2.234 212 F HA -0.062 4.465 4.527 0.000 0.000 0.299 212 F C 2.188 177.986 175.800 -0.004 0.000 1.087 212 F CA 0.717 58.714 58.000 -0.004 0.000 1.340 212 F CB -0.302 38.696 39.000 -0.004 0.000 1.031 212 F HN -0.152 nan 8.300 nan 0.000 0.500 213 L N -0.116 121.111 121.223 0.006 0.000 2.191 213 L HA -0.227 4.113 4.340 0.000 0.000 0.212 213 L C 2.234 179.026 176.870 -0.129 0.000 1.103 213 L CA 1.323 56.117 54.840 -0.077 0.000 0.769 213 L CB -0.640 41.426 42.059 0.011 0.000 0.908 213 L HN 0.115 nan 8.230 nan 0.000 0.438 214 K N -0.253 120.087 120.400 -0.100 0.000 2.076 214 K HA 0.005 4.326 4.320 0.000 0.000 0.204 214 K C 0.810 177.330 176.600 -0.134 0.000 1.051 214 K CA 0.605 56.839 56.287 -0.088 0.000 0.949 214 K CB 0.029 32.502 32.500 -0.045 0.000 0.726 214 K HN 0.041 nan 8.250 nan 0.000 0.443 215 V N 4.086 123.887 119.914 -0.189 0.000 2.149 215 V HA 0.014 4.134 4.120 0.000 0.000 0.245 215 V C -0.513 175.373 176.094 -0.347 0.000 1.349 215 V CA -0.083 62.090 62.300 -0.212 0.000 1.289 215 V CB -0.530 31.201 31.823 -0.153 0.000 1.401 215 V HN 0.164 nan 8.190 nan 0.000 0.501 216 D N 4.772 125.025 120.400 -0.246 0.000 2.383 216 D HA 0.340 4.980 4.640 0.000 0.000 0.252 216 D C -0.097 176.102 176.300 -0.168 0.000 1.166 216 D CA 0.150 54.011 54.000 -0.232 0.000 0.879 216 D CB 1.964 42.678 40.800 -0.143 0.000 1.164 216 D HN 0.332 nan 8.370 nan 0.000 0.462 217 L N 2.363 123.489 121.223 -0.161 0.000 2.330 217 L HA 0.586 4.926 4.340 0.000 0.000 0.271 217 L C 0.571 177.414 176.870 -0.045 0.000 1.013 217 L CA -0.856 53.938 54.840 -0.077 0.000 0.816 217 L CB 1.649 43.687 42.059 -0.035 0.000 1.287 217 L HN 0.129 nan 8.230 nan 0.000 0.435 218 R N 0.550 121.035 120.500 -0.026 0.000 2.836 218 R HA 0.722 5.062 4.340 0.000 0.000 0.269 218 R C -1.520 174.775 176.300 -0.008 0.000 1.010 218 R CA -0.903 55.187 56.100 -0.016 0.000 0.930 218 R CB 2.709 32.997 30.300 -0.020 0.000 1.218 218 R HN 0.266 nan 8.270 nan 0.000 0.473 219 V N 1.123 121.034 119.914 -0.005 0.000 2.483 219 V HA 0.811 4.931 4.120 0.000 0.000 0.295 219 V C -0.358 175.733 176.094 -0.006 0.000 1.035 219 V CA -0.463 61.835 62.300 -0.003 0.000 0.896 219 V CB 1.419 33.242 31.823 0.001 0.000 0.986 219 V HN 0.941 nan 8.190 nan 0.000 0.447 220 A N 4.680 127.496 122.820 -0.007 0.000 2.587 220 A HA 0.817 5.137 4.320 0.000 0.000 0.293 220 A C -0.967 176.612 177.584 -0.008 0.000 1.087 220 A CA -0.946 51.087 52.037 -0.007 0.000 0.692 220 A CB 1.745 20.741 19.000 -0.008 0.000 1.291 220 A HN 0.726 nan 8.150 nan 0.000 0.407 221 K N 0.595 120.991 120.400 -0.006 0.000 2.138 221 K HA 0.556 4.876 4.320 0.000 0.000 0.263 221 K C -0.944 175.653 176.600 -0.006 0.000 0.965 221 K CA -0.743 55.540 56.287 -0.006 0.000 0.868 221 K CB 2.091 34.589 32.500 -0.003 0.000 1.083 221 K HN 0.356 nan 8.250 nan 0.000 0.443 222 V N 5.213 125.123 119.914 -0.006 0.000 2.415 222 V HA -0.001 4.119 4.120 0.000 0.000 0.267 222 V C 1.524 177.618 176.094 -0.001 0.000 1.042 222 V CA 0.028 62.326 62.300 -0.004 0.000 1.000 222 V CB 0.038 31.858 31.823 -0.006 0.000 1.015 222 V HN 0.739 nan 8.190 nan 0.000 0.478 223 L N 3.685 124.907 121.223 -0.000 0.000 2.005 223 L HA 0.004 4.344 4.340 0.000 0.000 0.207 223 L C 1.161 178.032 176.870 0.002 0.000 1.072 223 L CA 1.534 56.374 54.840 0.001 0.000 0.744 223 L CB -0.201 41.858 42.059 0.001 0.000 0.895 223 L HN 0.901 nan 8.230 nan 0.000 0.433 224 S N -2.418 113.284 115.700 0.003 0.000 2.694 224 S HA 0.739 5.209 4.470 0.000 0.000 0.273 224 S C -1.192 173.411 174.600 0.006 0.000 1.180 224 S CA -0.512 57.691 58.200 0.005 0.000 0.864 224 S CB 1.687 64.890 63.200 0.004 0.000 1.198 224 S HN 0.103 nan 8.310 nan 0.000 0.499 225 A N 0.170 122.995 122.820 0.008 0.000 2.374 225 A HA 0.730 5.050 4.320 0.000 0.000 0.305 225 A C -0.779 176.810 177.584 0.009 0.000 1.053 225 A CA -0.691 51.351 52.037 0.009 0.000 0.726 225 A CB 0.964 19.972 19.000 0.013 0.000 1.229 225 A HN 0.719 nan 8.150 nan 0.000 0.431 226 E N 3.144 123.349 120.200 0.008 0.000 1.856 226 E HA 0.102 4.452 4.350 0.000 0.000 0.263 226 E C -0.149 176.456 176.600 0.008 0.000 1.137 226 E CA -0.546 55.858 56.400 0.007 0.000 1.007 226 E CB 0.268 29.972 29.700 0.007 0.000 1.117 226 E HN 0.532 nan 8.360 nan 0.000 0.438 227 R N 1.700 122.205 120.500 0.008 0.000 2.370 227 R HA 0.144 4.484 4.340 0.000 0.000 0.309 227 R C -0.013 176.291 176.300 0.007 0.000 1.059 227 R CA -0.103 56.002 56.100 0.009 0.000 0.981 227 R CB -0.148 30.157 30.300 0.009 0.000 0.972 227 R HN 0.012 nan 8.270 nan 0.000 0.437 228 V N 1.873 121.791 119.914 0.006 0.000 3.610 228 V HA 0.081 4.201 4.120 0.000 0.000 0.285 228 V C 0.919 177.014 176.094 0.003 0.000 1.012 228 V CA -0.787 61.516 62.300 0.004 0.000 0.975 228 V CB 0.350 32.175 31.823 0.003 0.000 1.247 228 V HN 0.686 nan 8.190 nan 0.000 0.424 229 E N 1.558 121.759 120.200 0.001 0.000 1.896 229 E HA 0.251 4.601 4.350 0.000 0.000 0.276 229 E C 1.175 177.776 176.600 0.001 0.000 1.171 229 E CA 0.680 57.081 56.400 0.001 0.000 1.118 229 E CB -0.773 28.926 29.700 -0.001 0.000 1.077 229 E HN 1.024 nan 8.360 nan 0.000 0.452 230 G N 2.901 111.703 108.800 0.003 0.000 2.244 230 G HA2 -0.393 3.567 3.960 0.000 0.000 0.274 230 G HA3 -0.393 3.567 3.960 0.000 0.000 0.274 230 G C 0.442 175.344 174.900 0.004 0.000 1.002 230 G CA 0.703 45.805 45.100 0.004 0.000 0.740 230 G HN 0.572 nan 8.290 nan 0.000 0.516 231 S N -0.451 115.250 115.700 0.003 0.000 2.564 231 S HA 0.486 4.956 4.470 0.000 0.000 0.278 231 S C 0.250 174.854 174.600 0.005 0.000 1.333 231 S CA -0.316 57.885 58.200 0.001 0.000 1.048 231 S CB 1.581 64.780 63.200 -0.002 0.000 0.900 231 S HN 0.384 nan 8.310 nan 0.000 0.505 232 E N 1.849 122.052 120.200 0.005 0.000 2.442 232 E HA 0.132 4.482 4.350 0.000 0.000 0.262 232 E C 0.063 176.672 176.600 0.015 0.000 1.004 232 E CA 0.171 56.578 56.400 0.011 0.000 0.928 232 E CB 0.151 29.856 29.700 0.009 0.000 0.937 232 E HN 0.506 nan 8.360 nan 0.000 0.446 233 K N 1.568 121.983 120.400 0.025 0.000 3.071 233 K HA -0.183 4.137 4.320 0.000 0.000 0.265 233 K C -0.095 176.521 176.600 0.025 0.000 1.060 233 K CA 0.525 56.830 56.287 0.031 0.000 0.767 233 K CB -2.148 30.371 32.500 0.032 0.000 1.241 233 K HN 0.459 nan 8.250 nan 0.000 0.486 234 L N -2.409 118.827 121.223 0.022 0.000 2.855 234 L HA 0.156 4.496 4.340 0.000 0.000 0.257 234 L C 0.823 177.705 176.870 0.020 0.000 1.206 234 L CA 0.553 55.403 54.840 0.017 0.000 1.042 234 L CB -0.387 41.680 42.059 0.013 0.000 1.321 234 L HN 0.193 nan 8.230 nan 0.000 0.417 235 L N 0.908 122.146 121.223 0.025 0.000 2.583 235 L HA 0.190 4.530 4.340 0.000 0.000 0.239 235 L C 0.432 177.314 176.870 0.019 0.000 1.347 235 L CA 0.089 54.944 54.840 0.024 0.000 1.246 235 L CB -0.686 41.393 42.059 0.033 0.000 1.496 235 L HN 0.331 nan 8.230 nan 0.000 0.413 236 K N 2.512 122.921 120.400 0.015 0.000 2.083 236 K HA 0.251 4.571 4.320 0.000 0.000 0.246 236 K C -0.205 176.401 176.600 0.010 0.000 1.160 236 K CA -0.125 56.170 56.287 0.013 0.000 1.060 236 K CB 0.120 32.627 32.500 0.011 0.000 1.417 236 K HN 0.446 nan 8.250 nan 0.000 0.329 237 L N 2.754 123.982 121.223 0.008 0.000 2.513 237 L HA 0.005 4.345 4.340 0.000 0.000 0.272 237 L C 0.727 177.599 176.870 0.003 0.000 1.187 237 L CA 0.082 54.925 54.840 0.004 0.000 0.895 237 L CB -0.069 41.990 42.059 0.000 0.000 1.147 237 L HN 0.498 nan 8.230 nan 0.000 0.483 238 T N 2.598 117.153 114.554 0.002 0.000 2.863 238 T HA 0.448 4.798 4.350 0.000 0.000 0.299 238 T C 0.041 174.740 174.700 -0.001 0.000 0.973 238 T CA -0.715 61.385 62.100 0.001 0.000 0.994 238 T CB -0.318 68.551 68.868 0.002 0.000 0.961 238 T HN 0.284 nan 8.240 nan 0.000 0.552 239 L N 3.167 124.389 121.223 -0.002 0.000 2.367 239 L HA 0.375 4.715 4.340 0.000 0.000 0.275 239 L C 0.802 177.670 176.870 -0.004 0.000 1.129 239 L CA -0.614 54.223 54.840 -0.004 0.000 0.839 239 L CB 0.577 42.632 42.059 -0.006 0.000 1.133 239 L HN 0.732 nan 8.230 nan 0.000 0.453 240 S N 3.696 119.394 115.700 -0.005 0.000 2.475 240 S HA 0.434 4.904 4.470 0.000 0.000 0.249 240 S C -0.162 174.435 174.600 -0.005 0.000 1.298 240 S CA -0.769 57.428 58.200 -0.004 0.000 1.125 240 S CB 0.062 63.260 63.200 -0.003 0.000 1.054 240 S HN 0.540 nan 8.310 nan 0.000 0.484 241 L N 3.834 125.053 121.223 -0.006 0.000 2.376 241 L HA 0.323 4.663 4.340 0.000 0.000 0.250 241 L C 1.692 178.558 176.870 -0.007 0.000 1.335 241 L CA 0.203 55.038 54.840 -0.008 0.000 1.214 241 L CB -1.360 40.693 42.059 -0.010 0.000 1.395 241 L HN 1.049 nan 8.230 nan 0.000 0.424 242 G N 1.099 109.896 108.800 -0.005 0.000 4.862 242 G HA2 -0.394 3.566 3.960 0.000 0.000 0.344 242 G HA3 -0.394 3.566 3.960 0.000 0.000 0.344 242 G C 0.829 175.727 174.900 -0.004 0.000 1.365 242 G CA 0.676 45.773 45.100 -0.005 0.000 1.066 242 G HN 0.513 nan 8.290 nan 0.000 0.808 243 D N 1.580 121.977 120.400 -0.005 0.000 2.422 243 D HA 0.145 4.785 4.640 0.000 0.000 0.218 243 D C 0.804 177.101 176.300 -0.005 0.000 1.047 243 D CA 0.338 54.336 54.000 -0.005 0.000 0.885 243 D CB 0.469 41.266 40.800 -0.005 0.000 1.035 243 D HN 0.624 nan 8.370 nan 0.000 0.502 244 E N 1.667 121.863 120.200 -0.006 0.000 2.259 244 E HA 0.228 4.578 4.350 0.000 0.000 0.281 244 E C -0.425 176.172 176.600 -0.005 0.000 1.027 244 E CA -0.009 56.388 56.400 -0.006 0.000 0.838 244 E CB 1.349 31.044 29.700 -0.008 0.000 1.066 244 E HN 0.074 nan 8.360 nan 0.000 0.401 245 E N 3.426 123.624 120.200 -0.004 0.000 2.133 245 E HA 0.360 4.711 4.350 0.000 0.000 0.274 245 E C -0.510 176.088 176.600 -0.003 0.000 0.930 245 E CA -0.440 55.958 56.400 -0.003 0.000 0.770 245 E CB 1.563 31.261 29.700 -0.002 0.000 1.104 245 E HN 0.217 nan 8.360 nan 0.000 0.403 246 R N 0.808 121.306 120.500 -0.003 0.000 2.854 246 R HA 0.501 4.841 4.340 0.000 0.000 0.271 246 R C -0.734 175.565 176.300 -0.001 0.000 0.994 246 R CA -0.858 55.240 56.100 -0.003 0.000 0.945 246 R CB 2.044 32.341 30.300 -0.005 0.000 1.194 246 R HN 0.492 nan 8.270 nan 0.000 0.476 247 T N -1.371 113.183 114.554 0.001 0.000 2.809 247 T HA 0.629 4.979 4.350 0.000 0.000 0.284 247 T C -0.466 174.238 174.700 0.005 0.000 0.992 247 T CA -0.712 61.390 62.100 0.003 0.000 0.957 247 T CB 1.286 70.157 68.868 0.005 0.000 0.942 247 T HN 0.191 nan 8.240 nan 0.000 0.439 248 V N 2.889 122.806 119.914 0.006 0.000 2.760 248 V HA 0.457 4.578 4.120 0.000 0.000 0.309 248 V C -0.188 175.913 176.094 0.012 0.000 1.077 248 V CA -1.086 61.220 62.300 0.009 0.000 0.910 248 V CB 2.300 34.126 31.823 0.005 0.000 1.008 248 V HN 0.901 nan 8.190 nan 0.000 0.424 249 V N 3.090 123.015 119.914 0.018 0.000 2.455 249 V HA 0.658 4.779 4.120 0.000 0.000 0.273 249 V C 0.607 176.714 176.094 0.023 0.000 1.045 249 V CA -0.058 62.255 62.300 0.022 0.000 0.976 249 V CB 1.080 32.920 31.823 0.028 0.000 0.993 249 V HN 1.029 nan 8.190 nan 0.000 0.475 250 A N 3.975 126.807 122.820 0.021 0.000 2.431 250 A HA 0.674 4.994 4.320 0.000 0.000 0.318 250 A C 1.189 178.793 177.584 0.033 0.000 1.330 250 A CA 0.088 52.138 52.037 0.020 0.000 0.804 250 A CB 0.937 19.941 19.000 0.006 0.000 1.135 250 A HN 0.907 nan 8.150 nan 0.000 0.483 251 G N 1.608 110.433 108.800 0.040 0.000 2.433 251 G HA2 -0.048 3.912 3.960 0.000 0.000 0.216 251 G HA3 -0.048 3.912 3.960 0.000 0.000 0.216 251 G C 0.963 175.907 174.900 0.073 0.000 1.186 251 G CA 1.051 46.182 45.100 0.052 0.000 0.779 251 G HN 1.253 nan 8.290 nan 0.000 0.543 252 I N -0.261 120.353 120.570 0.074 0.000 6.151 252 I HA -0.336 3.834 4.170 0.000 0.000 0.126 252 I C 1.450 177.670 176.117 0.172 0.000 1.812 252 I CA 0.207 61.575 61.300 0.114 0.000 2.108 252 I CB -1.954 36.115 38.000 0.115 0.000 3.427 252 I HN 0.836 nan 8.210 nan 0.000 0.191 253 A N 0.210 123.100 122.820 0.116 0.000 2.790 253 A HA -0.343 3.977 4.320 0.000 0.000 0.277 253 A C 1.189 178.861 177.584 0.147 0.000 1.435 253 A CA 2.104 54.206 52.037 0.108 0.000 0.877 253 A CB -1.424 17.622 19.000 0.076 0.000 1.007 253 A HN 0.778 nan 8.150 nan 0.000 0.613 254 K N -4.730 115.762 120.400 0.154 0.000 3.193 254 K HA -0.329 3.991 4.320 0.000 0.000 0.294 254 K C 0.477 177.194 176.600 0.195 0.000 1.185 254 K CA 1.420 57.793 56.287 0.143 0.000 0.866 254 K CB -1.970 30.586 32.500 0.094 0.000 1.227 254 K HN 0.948 nan 8.250 nan 0.000 0.467 255 Y N 0.148 120.511 120.300 0.105 0.000 2.352 255 Y HA -0.068 4.483 4.550 0.000 0.000 0.292 255 Y C 0.274 176.135 175.900 -0.065 0.000 1.136 255 Y CA 0.978 59.102 58.100 0.040 0.000 1.227 255 Y CB 0.305 38.827 38.460 0.104 0.000 0.991 255 Y HN 0.108 nan 8.280 nan 0.000 0.545 256 Y N 0.184 120.481 120.300 -0.005 0.000 2.341 256 Y HA 0.308 4.858 4.550 0.000 0.000 0.338 256 Y C 0.486 176.364 175.900 -0.036 0.000 0.965 256 Y CA -1.616 56.435 58.100 -0.081 0.000 1.108 256 Y CB 0.727 39.164 38.460 -0.039 0.000 1.180 256 Y HN -0.147 nan 8.280 nan 0.000 0.458 257 T N 1.870 116.455 114.554 0.051 0.000 2.940 257 T HA 0.030 4.380 4.350 0.000 0.000 0.309 257 T C -1.587 173.148 174.700 0.058 0.000 1.056 257 T CA -1.285 60.837 62.100 0.037 0.000 1.137 257 T CB 1.127 69.993 68.868 -0.003 0.000 0.976 257 T HN 0.476 nan 8.240 nan 0.000 0.547 258 P HA -0.161 nan 4.420 nan 0.000 0.218 258 P C 1.110 178.426 177.300 0.028 0.000 1.148 258 P CA 1.277 64.399 63.100 0.037 0.000 0.822 258 P CB 0.227 31.944 31.700 0.028 0.000 0.784 259 E N -0.009 120.204 120.200 0.022 0.000 2.110 259 E HA -0.206 4.144 4.350 0.000 0.000 0.193 259 E C 2.135 178.747 176.600 0.020 0.000 0.988 259 E CA 1.009 57.418 56.400 0.016 0.000 0.804 259 E CB -0.306 29.399 29.700 0.009 0.000 0.745 259 E HN 0.228 nan 8.360 nan 0.000 0.458 260 E N 1.120 121.338 120.200 0.030 0.000 2.150 260 E HA -0.117 4.233 4.350 0.000 0.000 0.193 260 E C 1.823 178.448 176.600 0.042 0.000 0.985 260 E CA 0.708 57.132 56.400 0.041 0.000 0.814 260 E CB -0.118 29.622 29.700 0.065 0.000 0.752 260 E HN 0.224 nan 8.360 nan 0.000 0.466 261 L N -0.105 121.142 121.223 0.040 0.000 2.275 261 L HA 0.001 4.341 4.340 0.000 0.000 0.215 261 L C 0.431 177.307 176.870 0.010 0.000 1.119 261 L CA -0.001 54.851 54.840 0.020 0.000 0.790 261 L CB -0.149 41.921 42.059 0.018 0.000 0.919 261 L HN -0.077 nan 8.230 nan 0.000 0.443 262 V N 1.333 121.255 119.914 0.012 0.000 2.425 262 V HA 0.233 4.353 4.120 0.000 0.000 0.276 262 V C 1.266 177.364 176.094 0.006 0.000 1.017 262 V CA 1.046 63.350 62.300 0.008 0.000 1.062 262 V CB 0.043 31.871 31.823 0.008 0.000 0.997 262 V HN 0.627 nan 8.190 nan 0.000 0.476 263 G N 4.088 112.889 108.800 0.003 0.000 2.258 263 G HA2 -0.262 3.698 3.960 0.000 0.000 0.233 263 G HA3 -0.262 3.698 3.960 0.000 0.000 0.233 263 G C 0.490 175.390 174.900 0.000 0.000 1.006 263 G CA 0.219 45.320 45.100 0.002 0.000 0.620 263 G HN 0.705 nan 8.290 nan 0.000 0.511 264 K N 1.670 122.069 120.400 -0.001 0.000 2.472 264 K HA 0.275 4.595 4.320 0.000 0.000 0.280 264 K C 0.101 176.693 176.600 -0.014 0.000 1.028 264 K CA 0.251 56.534 56.287 -0.008 0.000 1.045 264 K CB 0.107 32.597 32.500 -0.015 0.000 0.902 264 K HN 0.307 nan 8.250 nan 0.000 0.478 265 K N 5.417 125.809 120.400 -0.013 0.000 2.262 265 K HA 0.303 4.623 4.320 0.000 0.000 0.282 265 K C -0.390 176.198 176.600 -0.021 0.000 1.066 265 K CA -0.188 56.092 56.287 -0.013 0.000 0.901 265 K CB 0.746 33.242 32.500 -0.006 0.000 1.089 265 K HN 0.442 nan 8.250 nan 0.000 0.476 266 I N 1.665 122.221 120.570 -0.022 0.000 2.846 266 I HA 0.305 4.476 4.170 0.000 0.000 0.307 266 I C -0.397 175.710 176.117 -0.016 0.000 1.053 266 I CA -1.552 59.731 61.300 -0.028 0.000 1.050 266 I CB 2.210 40.187 38.000 -0.040 0.000 1.239 266 I HN 0.159 nan 8.210 nan 0.000 0.439 267 V N 5.033 124.939 119.914 -0.014 0.000 2.383 267 V HA 0.377 4.497 4.120 0.000 0.000 0.275 267 V C -0.247 175.844 176.094 -0.005 0.000 1.036 267 V CA -0.253 62.045 62.300 -0.003 0.000 0.889 267 V CB 0.968 32.795 31.823 0.008 0.000 0.985 267 V HN 0.338 nan 8.190 nan 0.000 0.459 268 I N 4.679 125.246 120.570 -0.006 0.000 2.646 268 I HA 0.455 4.625 4.170 0.000 0.000 0.299 268 I C -0.040 176.070 176.117 -0.012 0.000 1.036 268 I CA -0.642 60.653 61.300 -0.008 0.000 1.074 268 I CB 2.033 40.027 38.000 -0.011 0.000 1.258 268 I HN 0.259 nan 8.210 nan 0.000 0.430 269 V N 4.564 124.471 119.914 -0.012 0.000 2.530 269 V HA 0.478 4.599 4.120 0.000 0.000 0.282 269 V C 0.857 176.934 176.094 -0.028 0.000 1.048 269 V CA 0.150 62.437 62.300 -0.023 0.000 0.997 269 V CB 0.642 32.455 31.823 -0.018 0.000 0.987 269 V HN 1.005 nan 8.190 nan 0.000 0.477 270 A N 4.729 127.525 122.820 -0.041 0.000 2.353 270 A HA 0.087 4.407 4.320 0.000 0.000 0.218 270 A C 1.353 178.915 177.584 -0.037 0.000 1.760 270 A CA 0.565 52.580 52.037 -0.038 0.000 0.638 270 A CB -0.457 18.516 19.000 -0.044 0.000 1.280 270 A HN 0.865 nan 8.150 nan 0.000 0.511 271 N N 1.032 119.705 118.700 -0.045 0.000 3.115 271 N HA 0.031 4.771 4.740 0.000 0.000 0.305 271 N C 0.315 175.801 175.510 -0.039 0.000 1.305 271 N CA 0.109 53.135 53.050 -0.040 0.000 1.154 271 N CB 0.398 38.859 38.487 -0.044 0.000 1.454 271 N HN 0.411 nan 8.380 nan 0.000 0.551 272 L N -0.239 120.964 121.223 -0.033 0.000 2.919 272 L HA 0.293 4.633 4.340 0.000 0.000 0.169 272 L C 0.186 177.044 176.870 -0.021 0.000 1.228 272 L CA 0.507 55.330 54.840 -0.028 0.000 0.862 272 L CB -0.416 41.626 42.059 -0.028 0.000 1.313 272 L HN 0.044 nan 8.230 nan 0.000 0.526 273 K N 2.758 123.148 120.400 -0.017 0.000 2.366 273 K HA 0.043 4.363 4.320 0.000 0.000 0.279 273 K C -1.621 174.972 176.600 -0.011 0.000 1.098 273 K CA -0.962 55.317 56.287 -0.013 0.000 1.087 273 K CB 0.535 33.030 32.500 -0.009 0.000 0.901 273 K HN 0.304 nan 8.250 nan 0.000 0.463 274 P HA -0.005 nan 4.420 nan 0.000 0.220 274 P C -0.297 177.000 177.300 -0.005 0.000 1.154 274 P CA 0.603 63.698 63.100 -0.009 0.000 0.837 274 P CB 0.854 32.547 31.700 -0.011 0.000 0.815 275 R N -0.899 119.598 120.500 -0.005 0.000 2.643 275 R HA 0.392 4.732 4.340 0.000 0.000 0.269 275 R C -0.383 175.916 176.300 -0.002 0.000 1.037 275 R CA -0.842 55.259 56.100 0.001 0.000 0.894 275 R CB 2.183 32.483 30.300 0.001 0.000 1.238 275 R HN -0.177 nan 8.270 nan 0.000 0.459 276 K N 2.733 123.142 120.400 0.014 0.000 2.258 276 K HA 0.084 4.404 4.320 0.000 0.000 0.264 276 K C 1.616 178.204 176.600 -0.020 0.000 1.007 276 K CA -0.348 55.949 56.287 0.016 0.000 0.941 276 K CB 0.591 33.130 32.500 0.065 0.000 0.966 276 K HN 0.620 nan 8.250 nan 0.000 0.480 277 I N 0.546 121.059 120.570 -0.096 0.000 2.623 277 I HA -0.191 3.979 4.170 0.000 0.000 0.261 277 I C 0.371 176.264 176.117 -0.374 0.000 1.204 277 I CA 1.516 62.659 61.300 -0.263 0.000 1.444 277 I CB -0.863 36.889 38.000 -0.412 0.000 1.094 277 I HN 0.430 nan 8.210 nan 0.000 0.451 278 F N 1.517 121.468 119.950 0.001 0.000 2.850 278 F HA 0.534 5.061 4.527 0.000 0.000 0.306 278 F C 1.762 177.563 175.800 0.001 0.000 1.162 278 F CA 0.198 58.199 58.000 0.001 0.000 1.327 278 F CB 0.522 39.523 39.000 0.002 0.000 0.953 278 F HN 0.273 nan 8.300 nan 0.000 0.507 279 G N 0.819 109.690 108.800 0.120 0.000 2.412 279 G HA2 -0.361 3.599 3.960 0.000 0.000 0.252 279 G HA3 -0.361 3.599 3.960 0.000 0.000 0.252 279 G C 0.590 175.532 174.900 0.070 0.000 1.038 279 G CA 0.118 45.266 45.100 0.080 0.000 0.628 279 G HN 0.313 nan 8.290 nan 0.000 0.531 280 I N 2.221 122.848 120.570 0.095 0.000 2.845 280 I HA 0.058 4.228 4.170 0.000 0.000 0.296 280 I C 0.989 177.133 176.117 0.046 0.000 1.216 280 I CA 0.294 61.635 61.300 0.067 0.000 1.438 280 I CB 0.295 38.343 38.000 0.080 0.000 1.342 280 I HN 0.291 nan 8.210 nan 0.000 0.577 281 E N 4.994 125.213 120.200 0.031 0.000 2.414 281 E HA 0.167 4.517 4.350 0.000 0.000 0.263 281 E C -0.219 176.394 176.600 0.021 0.000 1.000 281 E CA -0.003 56.410 56.400 0.021 0.000 0.914 281 E CB 0.672 30.381 29.700 0.015 0.000 0.948 281 E HN 0.716 nan 8.360 nan 0.000 0.444 282 S N 1.673 117.381 115.700 0.015 0.000 2.705 282 S HA 0.343 4.813 4.470 0.000 0.000 0.280 282 S C 0.142 174.745 174.600 0.005 0.000 1.174 282 S CA -0.828 57.379 58.200 0.012 0.000 0.823 282 S CB 1.922 65.130 63.200 0.014 0.000 1.162 282 S HN 0.588 nan 8.310 nan 0.000 0.487 283 Q N -0.701 119.100 119.800 0.002 0.000 2.536 283 Q HA 0.402 4.742 4.340 0.000 0.000 0.212 283 Q C 0.696 176.692 176.000 -0.007 0.000 0.743 283 Q CA 0.311 56.112 55.803 -0.003 0.000 0.929 283 Q CB 0.817 29.553 28.738 -0.003 0.000 1.313 283 Q HN 0.876 nan 8.270 nan 0.000 0.524 284 G N -0.016 108.780 108.800 -0.005 0.000 3.086 284 G HA2 0.650 4.610 3.960 0.000 0.000 0.282 284 G HA3 0.650 4.610 3.960 0.000 0.000 0.282 284 G C -1.646 173.252 174.900 -0.004 0.000 1.343 284 G CA -0.312 44.783 45.100 -0.008 0.000 0.895 284 G HN -0.066 nan 8.290 nan 0.000 0.557 285 M N 1.226 120.823 119.600 -0.005 0.000 2.213 285 M HA 0.471 4.951 4.480 0.000 0.000 0.286 285 M C -1.222 175.077 176.300 -0.002 0.000 1.008 285 M CA -0.755 54.544 55.300 -0.001 0.000 0.937 285 M CB 1.225 33.824 32.600 -0.001 0.000 1.600 285 M HN 0.415 nan 8.290 nan 0.000 0.450 286 I N 5.722 126.291 120.570 -0.002 0.000 2.436 286 I HA 0.103 4.273 4.170 0.000 0.000 0.289 286 I C -0.109 176.005 176.117 -0.005 0.000 1.083 286 I CA -0.263 61.033 61.300 -0.006 0.000 1.372 286 I CB 0.388 38.381 38.000 -0.011 0.000 1.408 286 I HN 0.536 nan 8.210 nan 0.000 0.516 287 L N 7.224 128.444 121.223 -0.004 0.000 2.361 287 L HA 0.485 4.825 4.340 0.000 0.000 0.278 287 L C 0.406 177.270 176.870 -0.009 0.000 1.113 287 L CA -0.064 54.776 54.840 0.001 0.000 0.849 287 L CB 0.573 42.639 42.059 0.012 0.000 1.155 287 L HN 0.680 nan 8.230 nan 0.000 0.452 288 A N 3.051 125.867 122.820 -0.007 0.000 2.401 288 A HA 0.875 5.195 4.320 0.000 0.000 0.310 288 A C -0.489 177.096 177.584 0.001 0.000 1.075 288 A CA -0.563 51.465 52.037 -0.015 0.000 0.746 288 A CB 1.619 20.609 19.000 -0.018 0.000 1.277 288 A HN 0.721 nan 8.150 nan 0.000 0.425 289 A N 1.073 123.896 122.820 0.006 0.000 2.327 289 A HA 0.804 5.124 4.320 0.000 0.000 0.283 289 A C 0.432 178.033 177.584 0.029 0.000 1.127 289 A CA 0.374 52.422 52.037 0.019 0.000 0.810 289 A CB 0.107 19.123 19.000 0.026 0.000 1.066 289 A HN 2.275 nan 8.150 nan 0.000 0.492 290 S N 0.790 116.503 115.700 0.021 0.000 2.643 290 S HA 0.852 5.322 4.470 0.000 0.000 0.270 290 S C -1.429 173.175 174.600 0.005 0.000 1.166 290 S CA -0.162 58.047 58.200 0.015 0.000 0.815 290 S CB 1.927 65.133 63.200 0.010 0.000 1.139 290 S HN 1.199 nan 8.310 nan 0.000 0.472 291 D N -1.221 119.176 120.400 -0.006 0.000 2.893 291 D HA 0.217 4.857 4.640 0.000 0.000 0.346 291 D C -0.129 176.160 176.300 -0.020 0.000 1.402 291 D CA -0.584 53.411 54.000 -0.009 0.000 0.815 291 D CB 0.537 41.335 40.800 -0.004 0.000 1.403 291 D HN 1.008 nan 8.370 nan 0.000 0.484 292 G N -0.077 108.713 108.800 -0.018 0.000 2.852 292 G HA2 0.348 4.308 3.960 0.000 0.000 0.280 292 G HA3 0.348 4.308 3.960 0.000 0.000 0.280 292 G C 0.337 175.216 174.900 -0.034 0.000 0.731 292 G CA 0.671 45.757 45.100 -0.023 0.000 2.037 292 G HN 0.563 nan 8.290 nan 0.000 0.560 293 E N 0.706 120.873 120.200 -0.054 0.000 2.876 293 E HA -0.007 4.343 4.350 0.000 0.000 0.286 293 E C -0.355 176.155 176.600 -0.150 0.000 1.128 293 E CA -0.368 55.984 56.400 -0.080 0.000 2.071 293 E CB 0.129 29.793 29.700 -0.061 0.000 2.256 293 E HN 0.358 nan 8.360 nan 0.000 1.056 294 N N -0.046 118.548 118.700 -0.178 0.000 3.020 294 N HA 0.391 5.132 4.740 0.000 0.000 0.248 294 N C -1.558 173.858 175.510 -0.155 0.000 1.480 294 N CA -0.456 52.403 53.050 -0.319 0.000 0.874 294 N CB 1.744 39.770 38.487 -0.769 0.000 1.433 294 N HN 0.060 nan 8.380 nan 0.000 0.530 295 L N 1.547 122.706 121.223 -0.107 0.000 2.272 295 L HA 0.421 4.761 4.340 0.000 0.000 0.289 295 L C 0.244 177.271 176.870 0.262 0.000 1.032 295 L CA -0.507 54.373 54.840 0.066 0.000 0.810 295 L CB 1.254 43.363 42.059 0.083 0.000 1.205 295 L HN 0.515 nan 8.230 nan 0.000 0.422 296 S N 2.156 117.975 115.700 0.198 0.000 2.472 296 S HA 0.680 5.150 4.470 0.000 0.000 0.303 296 S C -0.263 174.328 174.600 -0.015 0.000 1.099 296 S CA -0.897 57.456 58.200 0.254 0.000 1.077 296 S CB 1.981 65.325 63.200 0.240 0.000 1.031 296 S HN 0.205 nan 8.310 nan 0.000 0.487 297 V N 3.048 122.772 119.914 -0.318 0.000 2.881 297 V HA 0.315 4.435 4.120 0.000 0.000 0.303 297 V C 0.235 176.239 176.094 -0.151 0.000 1.070 297 V CA -0.619 61.478 62.300 -0.338 0.000 1.074 297 V CB 0.640 32.083 31.823 -0.633 0.000 1.012 297 V HN 0.843 nan 8.190 nan 0.000 0.482 298 I N 3.459 123.970 120.570 -0.098 0.000 2.321 298 I HA 0.461 4.631 4.170 0.000 0.000 0.291 298 I C -0.689 175.404 176.117 -0.040 0.000 0.998 298 I CA -0.289 60.985 61.300 -0.044 0.000 1.227 298 I CB 1.553 39.539 38.000 -0.022 0.000 1.368 298 I HN 0.265 nan 8.210 nan 0.000 0.466 299 V N 7.605 127.507 119.914 -0.021 0.000 2.686 299 V HA 0.376 4.496 4.120 0.000 0.000 0.306 299 V C -1.998 174.096 176.094 0.001 0.000 1.065 299 V CA -1.347 60.945 62.300 -0.013 0.000 0.894 299 V CB 2.119 33.935 31.823 -0.011 0.000 1.004 299 V HN 0.656 nan 8.190 nan 0.000 0.424 300 P HA 0.149 nan 4.420 nan 0.000 0.267 300 P C 0.234 177.539 177.300 0.009 0.000 1.200 300 P CA 0.001 63.105 63.100 0.007 0.000 0.772 300 P CB 0.991 32.695 31.700 0.007 0.000 0.855 301 D N 1.576 121.982 120.400 0.010 0.000 2.149 301 D HA -0.109 4.531 4.640 0.000 0.000 0.198 301 D C 0.828 177.134 176.300 0.010 0.000 0.990 301 D CA 1.430 55.436 54.000 0.011 0.000 0.839 301 D CB 0.346 41.153 40.800 0.010 0.000 0.948 301 D HN 0.465 nan 8.370 nan 0.000 0.460 302 R N 0.414 120.919 120.500 0.008 0.000 2.939 302 R HA 0.252 4.592 4.340 0.000 0.000 0.254 302 R C -0.480 175.824 176.300 0.006 0.000 1.123 302 R CA -0.799 55.305 56.100 0.007 0.000 1.020 302 R CB 1.225 31.529 30.300 0.007 0.000 1.206 302 R HN -0.104 nan 8.270 nan 0.000 0.491 303 D N 1.699 122.102 120.400 0.006 0.000 2.368 303 D HA 0.045 4.685 4.640 0.000 0.000 0.268 303 D C -0.553 175.749 176.300 0.004 0.000 1.298 303 D CA 0.631 54.634 54.000 0.005 0.000 0.938 303 D CB 0.818 41.621 40.800 0.004 0.000 1.101 303 D HN 0.002 nan 8.370 nan 0.000 0.509 304 V N 4.067 123.983 119.914 0.004 0.000 2.417 304 V HA 0.150 4.270 4.120 0.000 0.000 0.291 304 V C 0.601 176.697 176.094 0.002 0.000 1.024 304 V CA -0.837 61.465 62.300 0.004 0.000 0.861 304 V CB 1.923 33.748 31.823 0.005 0.000 0.985 304 V HN 0.275 nan 8.190 nan 0.000 0.436 305 K N 2.792 123.193 120.400 0.002 0.000 2.168 305 K HA 0.369 4.689 4.320 0.000 0.000 0.258 305 K C 0.088 176.688 176.600 -0.000 0.000 1.010 305 K CA -0.533 55.754 56.287 0.001 0.000 0.929 305 K CB 1.038 33.539 32.500 0.001 0.000 0.998 305 K HN 0.655 nan 8.250 nan 0.000 0.479 306 E N -0.211 119.988 120.200 -0.001 0.000 2.413 306 E HA 0.027 4.377 4.350 0.000 0.000 0.263 306 E C 0.804 177.402 176.600 -0.003 0.000 1.015 306 E CA 0.686 57.084 56.400 -0.003 0.000 0.916 306 E CB 0.462 30.160 29.700 -0.003 0.000 0.947 306 E HN 0.844 nan 8.360 nan 0.000 0.440 307 G N 1.780 110.577 108.800 -0.005 0.000 2.258 307 G HA2 -0.322 3.638 3.960 0.000 0.000 0.233 307 G HA3 -0.322 3.638 3.960 0.000 0.000 0.233 307 G C 0.440 175.337 174.900 -0.005 0.000 1.006 307 G CA -0.162 44.934 45.100 -0.006 0.000 0.620 307 G HN 0.845 nan 8.290 nan 0.000 0.511 308 A N 0.649 123.468 122.820 -0.002 0.000 2.566 308 A HA 0.536 4.856 4.320 0.000 0.000 0.245 308 A C 0.672 178.256 177.584 -0.000 0.000 1.056 308 A CA 1.238 53.276 52.037 0.001 0.000 0.757 308 A CB 0.180 19.182 19.000 0.004 0.000 0.979 308 A HN 0.523 nan 8.150 nan 0.000 0.508 309 K N 1.295 121.695 120.400 -0.000 0.000 2.127 309 K HA 0.661 4.981 4.320 0.000 0.000 0.240 309 K C -0.146 176.462 176.600 0.014 0.000 1.024 309 K CA -0.432 55.852 56.287 -0.005 0.000 0.918 309 K CB 0.448 32.940 32.500 -0.014 0.000 1.108 309 K HN 0.487 nan 8.250 nan 0.000 0.485 310 L N 0.677 121.910 121.223 0.017 0.000 2.330 310 L HA 0.569 4.909 4.340 0.000 0.000 0.271 310 L C 0.116 177.063 176.870 0.128 0.000 1.013 310 L CA -0.209 54.675 54.840 0.073 0.000 0.816 310 L CB 1.431 43.548 42.059 0.097 0.000 1.287 310 L HN 0.977 nan 8.230 nan 0.000 0.435 311 S N 0.000 115.825 115.700 0.208 0.000 2.498 311 S HA 0.000 4.470 4.470 0.000 0.000 0.327 311 S CA 0.000 58.379 58.200 0.298 0.000 1.107 311 S CB 0.000 63.290 63.200 0.150 0.000 0.593 311 S HN 0.000 nan 8.310 nan 0.000 0.517