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 2i4v_1_B DATA FIRST_RESID 201 DATA SEQUENCE PQITLWQRPL VTIKIGGQLK EALLDTGADD TVLEEMSLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QILIEICGHK AIGTVLVGPT PVNVIGRNLM TQIGMTLNF 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 201 P HA 0.000 nan 4.420 nan 0.000 0.216 201 P C 0.000 177.314 177.300 0.023 0.000 1.155 201 P CA 0.000 63.121 63.100 0.035 0.000 0.800 201 P CB 0.000 31.727 31.700 0.045 0.000 0.726 202 Q N 1.113 120.929 119.800 0.028 0.000 2.340 202 Q HA 0.728 5.065 4.340 -0.005 0.000 0.268 202 Q C -1.361 174.660 176.000 0.034 0.000 1.031 202 Q CA -0.683 55.137 55.803 0.028 0.000 0.804 202 Q CB 1.357 30.116 28.738 0.035 0.000 1.286 202 Q HN 0.432 nan 8.270 nan 0.000 0.448 203 I N 3.813 124.399 120.570 0.027 0.000 2.382 203 I HA 0.261 4.428 4.170 -0.005 0.000 0.286 203 I C 0.444 176.576 176.117 0.026 0.000 1.002 203 I CA -0.725 60.593 61.300 0.029 0.000 1.135 203 I CB 1.758 39.766 38.000 0.014 0.000 1.288 203 I HN 0.707 nan 8.210 nan 0.000 0.448 204 T N 3.494 118.084 114.554 0.060 0.000 2.754 204 T HA 0.424 4.771 4.350 -0.005 0.000 0.286 204 T C 0.518 175.191 174.700 -0.046 0.000 0.997 204 T CA -0.481 61.645 62.100 0.043 0.000 0.982 204 T CB 1.197 70.209 68.868 0.241 0.000 1.027 204 T HN 0.488 nan 8.240 nan 0.000 0.529 205 L N -0.303 120.769 121.223 -0.251 0.000 2.965 205 L HA 0.327 4.664 4.340 -0.005 0.000 0.254 205 L C 1.111 177.796 176.870 -0.309 0.000 1.220 205 L CA -0.565 54.117 54.840 -0.262 0.000 1.023 205 L CB -0.248 41.643 42.059 -0.279 0.000 1.355 205 L HN 0.757 nan 8.230 nan 0.000 0.545 206 W N 0.104 121.403 121.300 -0.002 0.000 2.402 206 W HA -0.049 4.608 4.660 -0.004 0.000 0.286 206 W C 1.363 177.879 176.519 -0.004 0.000 1.221 206 W CA 0.345 57.688 57.345 -0.003 0.000 1.257 206 W CB 0.169 29.629 29.460 -0.001 0.000 1.120 206 W HN 0.145 nan 8.180 nan 0.000 0.551 207 Q N -0.249 119.653 119.800 0.169 0.000 2.416 207 Q HA 0.346 4.683 4.340 -0.005 0.000 0.279 207 Q C -0.223 175.800 176.000 0.039 0.000 1.101 207 Q CA -1.114 54.747 55.803 0.096 0.000 0.830 207 Q CB 1.233 30.030 28.738 0.097 0.000 1.402 207 Q HN 0.003 nan 8.270 nan 0.000 0.445 208 R N 2.112 122.626 120.500 0.024 0.000 2.522 208 R HA 0.083 4.420 4.340 -0.005 0.000 0.284 208 R C -1.767 174.537 176.300 0.006 0.000 1.032 208 R CA -0.937 55.165 56.100 0.004 0.000 1.049 208 R CB -0.050 30.251 30.300 0.002 0.000 0.956 208 R HN 0.228 nan 8.270 nan 0.000 0.422 209 P HA 0.027 nan 4.420 nan 0.000 0.235 209 P C -0.657 176.642 177.300 -0.001 0.000 1.765 209 P CA 0.259 63.357 63.100 -0.002 0.000 1.034 209 P CB 0.039 31.730 31.700 -0.015 0.000 1.984 210 L N 2.504 123.730 121.223 0.005 0.000 2.305 210 L HA 0.401 4.737 4.340 -0.005 0.000 0.281 210 L C 0.957 177.832 176.870 0.008 0.000 1.085 210 L CA -0.646 54.196 54.840 0.004 0.000 0.813 210 L CB 1.323 43.385 42.059 0.006 0.000 1.157 210 L HN 0.098 nan 8.230 nan 0.000 0.436 211 V N -0.520 119.398 119.914 0.006 0.000 3.141 211 V HA 0.615 4.731 4.120 -0.005 0.000 0.312 211 V C -0.166 175.933 176.094 0.010 0.000 1.157 211 V CA -0.648 61.659 62.300 0.011 0.000 1.041 211 V CB 2.001 33.832 31.823 0.013 0.000 1.071 211 V HN 0.618 nan 8.190 nan 0.000 0.441 212 T N 3.937 118.499 114.554 0.014 0.000 2.767 212 T HA 0.700 5.047 4.350 -0.005 0.000 0.288 212 T C -0.048 174.660 174.700 0.013 0.000 0.963 212 T CA 0.019 62.125 62.100 0.010 0.000 1.019 212 T CB 0.501 69.375 68.868 0.010 0.000 0.923 212 T HN 0.916 nan 8.240 nan 0.000 0.468 213 I N -0.011 120.563 120.570 0.007 0.000 2.797 213 I HA 0.786 4.953 4.170 -0.005 0.000 0.307 213 I C -0.610 175.507 176.117 0.001 0.000 1.033 213 I CA -1.265 60.039 61.300 0.007 0.000 1.071 213 I CB 2.153 40.155 38.000 0.003 0.000 1.255 213 I HN 0.364 nan 8.210 nan 0.000 0.445 214 K N 4.926 125.327 120.400 0.001 0.000 2.463 214 K HA 0.702 5.019 4.320 -0.005 0.000 0.255 214 K C -1.902 174.692 176.600 -0.010 0.000 0.942 214 K CA -0.662 55.622 56.287 -0.005 0.000 0.814 214 K CB 2.197 34.696 32.500 -0.003 0.000 1.122 214 K HN 0.844 nan 8.250 nan 0.000 0.425 215 I N 2.832 123.391 120.570 -0.019 0.000 2.644 215 I HA 0.365 4.532 4.170 -0.005 0.000 0.291 215 I C 0.275 176.370 176.117 -0.036 0.000 1.180 215 I CA 0.127 61.410 61.300 -0.029 0.000 1.040 215 I CB 1.828 39.805 38.000 -0.038 0.000 1.255 215 I HN 0.891 nan 8.210 nan 0.000 0.422 216 G N 4.437 113.215 108.800 -0.037 0.000 2.179 216 G HA2 -0.139 3.818 3.960 -0.005 0.000 0.257 216 G HA3 -0.139 3.818 3.960 -0.005 0.000 0.257 216 G C 1.058 175.942 174.900 -0.026 0.000 1.010 216 G CA 0.456 45.533 45.100 -0.038 0.000 0.736 216 G HN 2.101 nan 8.290 nan 0.000 0.513 217 G N -2.097 106.691 108.800 -0.020 0.000 2.179 217 G HA2 -0.165 3.792 3.960 -0.005 0.000 0.260 217 G HA3 -0.165 3.792 3.960 -0.005 0.000 0.260 217 G C 0.199 175.090 174.900 -0.015 0.000 0.977 217 G CA 1.323 46.414 45.100 -0.015 0.000 0.641 217 G HN 1.504 nan 8.290 nan 0.000 0.533 218 Q N -0.377 119.412 119.800 -0.018 0.000 2.306 218 Q HA 0.778 5.115 4.340 -0.005 0.000 0.265 218 Q C 0.086 176.077 176.000 -0.015 0.000 1.022 218 Q CA -0.877 54.916 55.803 -0.017 0.000 0.853 218 Q CB 2.031 30.756 28.738 -0.021 0.000 1.327 218 Q HN 0.292 nan 8.270 nan 0.000 0.449 219 L N 1.918 123.134 121.223 -0.012 0.000 2.312 219 L HA 0.519 4.855 4.340 -0.005 0.000 0.281 219 L C -0.199 176.665 176.870 -0.010 0.000 1.070 219 L CA -0.313 54.522 54.840 -0.009 0.000 0.805 219 L CB 0.703 42.759 42.059 -0.005 0.000 1.174 219 L HN 0.520 nan 8.230 nan 0.000 0.434 220 K N 2.245 122.640 120.400 -0.009 0.000 2.512 220 K HA 0.433 4.749 4.320 -0.005 0.000 0.263 220 K C -1.249 175.347 176.600 -0.007 0.000 0.966 220 K CA -0.988 55.292 56.287 -0.011 0.000 0.851 220 K CB 2.559 35.049 32.500 -0.016 0.000 1.395 220 K HN 0.375 nan 8.250 nan 0.000 0.440 221 E N 1.007 121.203 120.200 -0.007 0.000 2.216 221 E HA 0.529 4.876 4.350 -0.005 0.000 0.279 221 E C -1.085 175.511 176.600 -0.006 0.000 0.997 221 E CA -0.396 56.002 56.400 -0.004 0.000 0.817 221 E CB 1.932 31.630 29.700 -0.003 0.000 1.096 221 E HN 0.649 nan 8.360 nan 0.000 0.393 222 A N 2.857 125.674 122.820 -0.004 0.000 2.498 222 A HA 0.537 4.854 4.320 -0.005 0.000 0.298 222 A C -1.441 176.139 177.584 -0.006 0.000 1.075 222 A CA -0.732 51.301 52.037 -0.007 0.000 0.714 222 A CB 1.264 20.260 19.000 -0.007 0.000 1.299 222 A HN 0.444 nan 8.150 nan 0.000 0.407 223 L N 1.712 122.929 121.223 -0.010 0.000 2.275 223 L HA 0.539 4.876 4.340 -0.005 0.000 0.288 223 L C -0.734 176.128 176.870 -0.014 0.000 1.046 223 L CA -0.248 54.585 54.840 -0.012 0.000 0.805 223 L CB 0.658 42.709 42.059 -0.015 0.000 1.193 223 L HN 0.595 nan 8.230 nan 0.000 0.426 224 L N 5.163 126.377 121.223 -0.015 0.000 2.456 224 L HA 0.223 4.560 4.340 -0.005 0.000 0.277 224 L C -0.360 176.496 176.870 -0.024 0.000 1.124 224 L CA 0.124 54.952 54.840 -0.019 0.000 0.880 224 L CB 0.142 42.189 42.059 -0.019 0.000 1.192 224 L HN 0.610 nan 8.230 nan 0.000 0.463 225 D N 2.003 122.389 120.400 -0.023 0.000 2.446 225 D HA 0.106 4.743 4.640 -0.005 0.000 0.251 225 D C 1.150 177.434 176.300 -0.027 0.000 1.137 225 D CA -0.375 53.609 54.000 -0.027 0.000 0.890 225 D CB 1.435 42.220 40.800 -0.025 0.000 1.071 225 D HN 0.569 nan 8.370 nan 0.000 0.528 226 T N -0.314 114.221 114.554 -0.031 0.000 3.072 226 T HA 0.038 4.385 4.350 -0.005 0.000 0.266 226 T C 1.653 176.336 174.700 -0.028 0.000 1.127 226 T CA 0.597 62.680 62.100 -0.028 0.000 1.107 226 T CB 0.111 68.961 68.868 -0.031 0.000 0.910 226 T HN 0.289 nan 8.240 nan 0.000 0.513 227 G N 0.556 109.336 108.800 -0.032 0.000 2.985 227 G HA2 0.509 4.466 3.960 -0.005 0.000 0.209 227 G HA3 0.509 4.466 3.960 -0.005 0.000 0.209 227 G C 0.387 175.269 174.900 -0.031 0.000 1.165 227 G CA 0.007 45.087 45.100 -0.033 0.000 0.776 227 G HN 0.803 nan 8.290 nan 0.000 0.541 228 A N 0.395 123.200 122.820 -0.026 0.000 2.287 228 A HA 0.549 4.866 4.320 -0.005 0.000 0.317 228 A C 0.585 178.161 177.584 -0.014 0.000 1.220 228 A CA -0.519 51.504 52.037 -0.022 0.000 0.835 228 A CB 0.979 19.966 19.000 -0.022 0.000 1.180 228 A HN 0.034 nan 8.150 nan 0.000 0.500 229 D N 0.942 121.336 120.400 -0.009 0.000 2.144 229 D HA -0.045 4.592 4.640 -0.005 0.000 0.200 229 D C -0.017 176.285 176.300 0.004 0.000 0.978 229 D CA 1.502 55.502 54.000 -0.001 0.000 0.833 229 D CB 0.215 41.018 40.800 0.005 0.000 0.961 229 D HN 0.615 nan 8.370 nan 0.000 0.470 230 D N -0.329 120.074 120.400 0.004 0.000 2.340 230 D HA 0.253 4.890 4.640 -0.005 0.000 0.243 230 D C -0.267 176.037 176.300 0.006 0.000 0.988 230 D CA -0.293 53.713 54.000 0.011 0.000 0.959 230 D CB 1.340 42.152 40.800 0.019 0.000 1.226 230 D HN -0.266 nan 8.370 nan 0.000 0.509 231 T N 0.572 115.133 114.554 0.013 0.000 2.744 231 T HA 0.405 4.752 4.350 -0.005 0.000 0.291 231 T C -0.143 174.563 174.700 0.011 0.000 0.957 231 T CA -0.475 61.630 62.100 0.009 0.000 1.002 231 T CB 0.673 69.548 68.868 0.012 0.000 0.919 231 T HN 0.028 nan 8.240 nan 0.000 0.468 232 V N 5.966 125.881 119.914 0.001 0.000 2.407 232 V HA 0.478 4.594 4.120 -0.005 0.000 0.291 232 V C -0.197 175.891 176.094 -0.010 0.000 1.018 232 V CA -0.841 61.458 62.300 -0.001 0.000 0.842 232 V CB 1.193 33.012 31.823 -0.008 0.000 0.996 232 V HN 0.731 nan 8.190 nan 0.000 0.426 233 L N 3.167 124.382 121.223 -0.013 0.000 2.334 233 L HA 0.607 4.944 4.340 -0.005 0.000 0.272 233 L C 0.488 177.340 176.870 -0.031 0.000 1.020 233 L CA -0.833 53.992 54.840 -0.024 0.000 0.812 233 L CB 1.907 43.946 42.059 -0.033 0.000 1.264 233 L HN 0.581 nan 8.230 nan 0.000 0.439 234 E N 0.396 120.576 120.200 -0.033 0.000 2.425 234 E HA 0.003 4.350 4.350 -0.005 0.000 0.258 234 E C -0.463 176.109 176.600 -0.046 0.000 1.151 234 E CA -0.418 55.961 56.400 -0.035 0.000 0.958 234 E CB 0.422 30.104 29.700 -0.030 0.000 0.968 234 E HN 0.335 nan 8.360 nan 0.000 0.451 235 E N 1.769 121.941 120.200 -0.047 0.000 2.558 235 E HA -0.011 4.336 4.350 -0.005 0.000 0.255 235 E C -0.659 175.904 176.600 -0.061 0.000 0.968 235 E CA 0.819 57.185 56.400 -0.057 0.000 0.939 235 E CB 0.030 29.701 29.700 -0.048 0.000 0.921 235 E HN 0.463 nan 8.360 nan 0.000 0.477 236 M N 0.849 120.400 119.600 -0.081 0.000 3.012 236 M HA 0.449 4.926 4.480 -0.005 0.000 0.272 236 M C -1.171 175.058 176.300 -0.118 0.000 1.187 236 M CA -0.866 54.381 55.300 -0.088 0.000 0.813 236 M CB 1.475 34.019 32.600 -0.094 0.000 1.626 236 M HN 0.090 nan 8.290 nan 0.000 0.507 237 S N 1.448 117.082 115.700 -0.110 0.000 2.457 237 S HA 0.806 5.273 4.470 -0.005 0.000 0.289 237 S C -0.860 173.625 174.600 -0.192 0.000 1.163 237 S CA -0.709 57.419 58.200 -0.118 0.000 1.078 237 S CB 0.664 63.830 63.200 -0.057 0.000 0.987 237 S HN 0.487 nan 8.310 nan 0.000 0.482 238 L N 4.567 125.607 121.223 -0.306 0.000 2.401 238 L HA 0.551 4.887 4.340 -0.005 0.000 0.266 238 L C -2.035 174.731 176.870 -0.173 0.000 0.991 238 L CA -2.121 52.473 54.840 -0.410 0.000 0.818 238 L CB 2.141 43.604 42.059 -0.994 0.000 1.321 238 L HN 0.434 nan 8.230 nan 0.000 0.413 239 P HA 0.288 nan 4.420 nan 0.000 0.272 239 P C 0.169 177.582 177.300 0.188 0.000 1.230 239 P CA 0.353 63.494 63.100 0.068 0.000 0.788 239 P CB 1.021 32.743 31.700 0.038 0.000 0.949 240 G N 1.354 110.261 108.800 0.177 0.000 2.693 240 G HA2 -0.189 3.768 3.960 -0.005 0.000 0.226 240 G HA3 -0.189 3.768 3.960 -0.005 0.000 0.226 240 G C -0.643 174.403 174.900 0.244 0.000 1.354 240 G CA -0.589 44.623 45.100 0.186 0.000 0.873 240 G HN 0.772 nan 8.290 nan 0.000 0.562 241 R N -0.097 120.492 120.500 0.148 0.000 2.500 241 R HA 0.568 4.905 4.340 -0.005 0.000 0.277 241 R C 0.328 176.633 176.300 0.008 0.000 1.026 241 R CA -0.101 56.029 56.100 0.051 0.000 1.058 241 R CB 1.041 31.309 30.300 -0.054 0.000 1.078 241 R HN 0.724 nan 8.270 nan 0.000 0.509 242 W N 1.248 122.375 121.300 -0.287 0.000 2.799 242 W HA 0.601 5.257 4.660 -0.006 0.000 0.349 242 W C -1.160 175.197 176.519 -0.270 0.000 1.100 242 W CA -1.060 55.971 57.345 -0.523 0.000 1.174 242 W CB 0.828 29.672 29.460 -1.026 0.000 1.427 242 W HN 0.404 nan 8.180 nan 0.000 0.547 243 K N 3.084 123.503 120.400 0.032 0.000 2.267 243 K HA 0.510 4.827 4.320 -0.005 0.000 0.246 243 K C -2.508 174.207 176.600 0.191 0.000 0.954 243 K CA -1.758 54.517 56.287 -0.018 0.000 0.824 243 K CB 2.638 35.125 32.500 -0.021 0.000 1.167 243 K HN 0.103 nan 8.250 nan 0.000 0.431 244 P HA 0.213 nan 4.420 nan 0.000 0.278 244 P C -1.614 175.760 177.300 0.124 0.000 1.238 244 P CA -0.337 62.890 63.100 0.211 0.000 0.794 244 P CB 1.252 33.034 31.700 0.136 0.000 0.955 245 K N 2.119 122.593 120.400 0.122 0.000 2.523 245 K HA 0.549 4.866 4.320 -0.005 0.000 0.257 245 K C -1.370 175.285 176.600 0.092 0.000 0.932 245 K CA -0.947 55.394 56.287 0.089 0.000 0.812 245 K CB 1.760 34.307 32.500 0.078 0.000 1.326 245 K HN 0.293 nan 8.250 nan 0.000 0.433 246 M N 6.140 125.798 119.600 0.097 0.000 2.114 246 M HA 0.447 4.924 4.480 -0.005 0.000 0.332 246 M C -1.122 175.293 176.300 0.191 0.000 1.014 246 M CA -0.704 54.679 55.300 0.138 0.000 0.956 246 M CB 0.772 33.437 32.600 0.108 0.000 1.551 246 M HN 0.522 nan 8.290 nan 0.000 0.427 247 I N 1.321 122.001 120.570 0.183 0.000 2.603 247 I HA 0.974 5.141 4.170 -0.005 0.000 0.300 247 I C -0.099 176.025 176.117 0.012 0.000 1.017 247 I CA -0.940 60.433 61.300 0.122 0.000 1.098 247 I CB 2.165 40.188 38.000 0.037 0.000 1.279 247 I HN 0.697 nan 8.210 nan 0.000 0.437 248 G N 3.195 111.852 108.800 -0.239 0.000 2.370 248 G HA2 0.638 4.595 3.960 -0.005 0.000 0.317 248 G HA3 0.638 4.595 3.960 -0.005 0.000 0.317 248 G C -0.269 174.351 174.900 -0.467 0.000 1.162 248 G CA -0.521 44.039 45.100 -0.900 0.000 0.922 248 G HN 1.042 nan 8.290 nan 0.000 0.454 249 G N 0.837 109.405 108.800 -0.385 0.000 2.795 249 G HA2 0.411 4.367 3.960 -0.005 0.000 0.267 249 G HA3 0.411 4.367 3.960 -0.005 0.000 0.267 249 G C 0.992 175.770 174.900 -0.205 0.000 1.362 249 G CA -0.728 44.240 45.100 -0.219 0.000 1.048 249 G HN 0.580 nan 8.290 nan 0.000 0.547 250 I N -0.193 120.301 120.570 -0.128 0.000 2.361 250 I HA -0.041 4.126 4.170 -0.005 0.000 0.251 250 I C 2.276 178.339 176.117 -0.089 0.000 1.133 250 I CA 1.634 62.875 61.300 -0.098 0.000 1.413 250 I CB 0.050 38.010 38.000 -0.066 0.000 1.073 250 I HN 0.494 nan 8.210 nan 0.000 0.424 251 G N -0.113 108.635 108.800 -0.086 0.000 3.042 251 G HA2 0.450 4.406 3.960 -0.005 0.000 0.212 251 G HA3 0.450 4.406 3.960 -0.005 0.000 0.212 251 G C 0.536 175.401 174.900 -0.058 0.000 1.166 251 G CA 0.508 45.573 45.100 -0.058 0.000 0.767 251 G HN 0.676 nan 8.290 nan 0.000 0.546 252 G N -0.945 107.778 108.800 -0.128 0.000 2.315 252 G HA2 0.186 4.143 3.960 -0.005 0.000 0.296 252 G HA3 0.186 4.143 3.960 -0.005 0.000 0.296 252 G C -1.142 173.608 174.900 -0.249 0.000 1.289 252 G CA -1.170 43.863 45.100 -0.112 0.000 0.996 252 G HN 0.133 nan 8.290 nan 0.000 0.487 253 F N 0.797 120.748 119.950 0.002 0.000 2.399 253 F HA 0.785 5.312 4.527 -0.001 0.000 0.334 253 F C 1.140 176.943 175.800 0.004 0.000 1.097 253 F CA -0.242 57.760 58.000 0.004 0.000 1.076 253 F CB 1.595 40.599 39.000 0.006 0.000 1.162 253 F HN 0.623 nan 8.300 nan 0.000 0.495 254 I N -0.734 119.931 120.570 0.159 0.000 2.969 254 I HA 0.597 4.764 4.170 -0.005 0.000 0.307 254 I C -1.199 174.977 176.117 0.098 0.000 1.149 254 I CA -1.226 60.132 61.300 0.096 0.000 1.008 254 I CB 2.202 40.224 38.000 0.037 0.000 1.232 254 I HN 0.189 nan 8.210 nan 0.000 0.435 255 K N 3.560 124.003 120.400 0.071 0.000 2.183 255 K HA 0.624 4.941 4.320 -0.005 0.000 0.274 255 K C -0.621 176.000 176.600 0.035 0.000 1.009 255 K CA -0.414 55.914 56.287 0.069 0.000 0.888 255 K CB 2.027 34.571 32.500 0.074 0.000 1.078 255 K HN 0.665 nan 8.250 nan 0.000 0.459 256 V N 0.349 120.284 119.914 0.035 0.000 3.126 256 V HA 0.628 4.745 4.120 -0.005 0.000 0.314 256 V C -0.355 175.715 176.094 -0.039 0.000 1.138 256 V CA -1.279 61.011 62.300 -0.016 0.000 1.034 256 V CB 2.045 33.870 31.823 0.004 0.000 1.075 256 V HN 0.622 nan 8.190 nan 0.000 0.442 257 R N 1.599 121.998 120.500 -0.168 0.000 2.265 257 R HA 0.483 4.820 4.340 -0.005 0.000 0.319 257 R C -0.680 175.587 176.300 -0.056 0.000 1.006 257 R CA -0.403 55.519 56.100 -0.297 0.000 0.880 257 R CB 1.632 31.383 30.300 -0.914 0.000 1.077 257 R HN 0.887 nan 8.270 nan 0.000 0.454 258 Q N 3.399 123.216 119.800 0.030 0.000 2.347 258 Q HA 0.240 4.577 4.340 -0.005 0.000 0.262 258 Q C -1.524 174.450 176.000 -0.043 0.000 0.980 258 Q CA -0.543 55.290 55.803 0.050 0.000 0.867 258 Q CB 0.847 29.630 28.738 0.075 0.000 1.242 258 Q HN 0.514 nan 8.270 nan 0.000 0.453 259 Y N 2.191 122.554 120.300 0.106 0.000 2.352 259 Y HA 0.357 4.904 4.550 -0.004 0.000 0.339 259 Y C -0.211 175.730 175.900 0.068 0.000 0.992 259 Y CA -0.756 57.406 58.100 0.103 0.000 1.100 259 Y CB 1.590 40.094 38.460 0.074 0.000 1.192 259 Y HN 0.575 nan 8.280 nan 0.000 0.458 260 D N 1.962 122.477 120.400 0.193 0.000 2.272 260 D HA 0.207 4.844 4.640 -0.005 0.000 0.247 260 D C -0.442 175.923 176.300 0.108 0.000 0.990 260 D CA -0.500 53.573 54.000 0.122 0.000 0.931 260 D CB 1.457 42.304 40.800 0.079 0.000 1.195 260 D HN 0.586 nan 8.370 nan 0.000 0.477 261 Q N -0.062 119.784 119.800 0.076 0.000 2.451 261 Q HA -0.167 4.170 4.340 -0.005 0.000 0.305 261 Q C -0.525 175.510 176.000 0.059 0.000 1.345 261 Q CA 0.411 56.249 55.803 0.059 0.000 0.854 261 Q CB -0.786 27.982 28.738 0.051 0.000 1.162 261 Q HN 0.363 nan 8.270 nan 0.000 0.440 262 I N 1.208 121.814 120.570 0.059 0.000 2.353 262 I HA 0.196 4.362 4.170 -0.005 0.000 0.293 262 I C 0.395 176.526 176.117 0.023 0.000 0.992 262 I CA -0.844 60.480 61.300 0.039 0.000 1.268 262 I CB 1.042 39.060 38.000 0.031 0.000 1.387 262 I HN 0.186 nan 8.210 nan 0.000 0.478 263 L N 8.508 129.739 121.223 0.014 0.000 2.360 263 L HA 0.449 4.786 4.340 -0.005 0.000 0.276 263 L C -0.471 176.402 176.870 0.004 0.000 1.121 263 L CA 0.456 55.303 54.840 0.011 0.000 0.845 263 L CB 0.373 42.438 42.059 0.008 0.000 1.143 263 L HN 0.541 nan 8.230 nan 0.000 0.452 264 I N 4.383 124.959 120.570 0.010 0.000 2.610 264 I HA 0.360 4.527 4.170 -0.005 0.000 0.289 264 I C -1.216 174.912 176.117 0.019 0.000 1.163 264 I CA -0.469 60.836 61.300 0.007 0.000 1.044 264 I CB 1.637 39.639 38.000 0.005 0.000 1.251 264 I HN 0.764 nan 8.210 nan 0.000 0.424 265 E N 7.876 128.087 120.200 0.018 0.000 2.156 265 E HA 0.545 4.892 4.350 -0.005 0.000 0.279 265 E C -1.473 175.150 176.600 0.038 0.000 0.965 265 E CA -0.657 55.761 56.400 0.032 0.000 0.789 265 E CB 1.364 31.076 29.700 0.019 0.000 1.098 265 E HN 0.576 nan 8.360 nan 0.000 0.397 266 I N 4.295 124.903 120.570 0.064 0.000 2.410 266 I HA 0.185 4.352 4.170 -0.005 0.000 0.286 266 I C -0.180 176.000 176.117 0.106 0.000 1.009 266 I CA -0.832 60.503 61.300 0.058 0.000 1.111 266 I CB 1.458 39.478 38.000 0.034 0.000 1.262 266 I HN 0.739 nan 8.210 nan 0.000 0.443 267 C N 5.137 124.490 119.300 0.087 0.000 4.268 267 C HA -0.152 4.304 4.460 -0.005 0.000 0.299 267 C C 1.645 176.742 174.990 0.179 0.000 1.429 267 C CA 0.671 59.761 59.018 0.121 0.000 2.018 267 C CB -2.551 25.263 27.740 0.122 0.000 1.277 267 C HN 1.347 nan 8.230 nan 0.000 0.767 268 G N -1.355 107.498 108.800 0.088 0.000 2.225 268 G HA2 -0.248 3.709 3.960 -0.005 0.000 0.254 268 G HA3 -0.248 3.709 3.960 -0.005 0.000 0.254 268 G C -0.092 174.759 174.900 -0.082 0.000 0.988 268 G CA 0.566 45.661 45.100 -0.008 0.000 0.625 268 G HN 0.875 nan 8.290 nan 0.000 0.527 269 H N 1.290 120.362 119.070 0.002 0.000 2.527 269 H HA 0.321 4.874 4.556 -0.005 0.000 0.321 269 H C 0.069 175.398 175.328 0.002 0.000 1.087 269 H CA -0.386 55.664 56.048 0.003 0.000 1.337 269 H CB 0.981 30.745 29.762 0.003 0.000 1.440 269 H HN 0.068 nan 8.280 nan 0.000 0.490 270 K N 2.212 122.663 120.400 0.086 0.000 2.297 270 K HA 0.467 4.784 4.320 -0.005 0.000 0.286 270 K C -0.159 176.476 176.600 0.059 0.000 1.053 270 K CA -0.357 55.961 56.287 0.053 0.000 0.940 270 K CB 1.401 33.916 32.500 0.025 0.000 1.019 270 K HN 0.622 nan 8.250 nan 0.000 0.475 271 A N 3.728 126.575 122.820 0.045 0.000 2.413 271 A HA 0.806 5.123 4.320 -0.005 0.000 0.307 271 A C -0.724 176.877 177.584 0.029 0.000 1.087 271 A CA -0.856 51.204 52.037 0.037 0.000 0.750 271 A CB 1.065 20.086 19.000 0.034 0.000 1.296 271 A HN 0.675 nan 8.150 nan 0.000 0.423 272 I N 1.573 122.160 120.570 0.028 0.000 2.503 272 I HA 0.593 4.760 4.170 -0.005 0.000 0.282 272 I C 0.378 176.514 176.117 0.031 0.000 1.059 272 I CA -0.074 61.243 61.300 0.028 0.000 1.081 272 I CB 1.804 39.819 38.000 0.026 0.000 1.210 272 I HN 0.926 nan 8.210 nan 0.000 0.450 273 G N 3.180 112.001 108.800 0.035 0.000 2.570 273 G HA2 0.387 4.343 3.960 -0.005 0.000 0.310 273 G HA3 0.387 4.343 3.960 -0.005 0.000 0.310 273 G C -1.159 173.774 174.900 0.054 0.000 1.266 273 G CA -0.397 44.727 45.100 0.040 0.000 0.825 273 G HN 0.227 nan 8.290 nan 0.000 0.483 274 T N 0.491 115.078 114.554 0.055 0.000 2.851 274 T HA 0.495 4.842 4.350 -0.005 0.000 0.298 274 T C -0.303 174.441 174.700 0.073 0.000 0.977 274 T CA 0.108 62.252 62.100 0.074 0.000 1.126 274 T CB 1.202 70.108 68.868 0.064 0.000 0.916 274 T HN 0.471 nan 8.240 nan 0.000 0.529 275 V N 5.314 125.291 119.914 0.105 0.000 2.531 275 V HA 0.427 4.543 4.120 -0.005 0.000 0.301 275 V C -0.259 175.919 176.094 0.140 0.000 1.034 275 V CA -0.879 61.475 62.300 0.090 0.000 0.865 275 V CB 1.660 33.516 31.823 0.054 0.000 0.995 275 V HN 0.720 nan 8.190 nan 0.000 0.424 276 L N 5.207 126.484 121.223 0.090 0.000 2.295 276 L HA 0.683 5.020 4.340 -0.005 0.000 0.285 276 L C -0.628 176.276 176.870 0.057 0.000 1.035 276 L CA -0.812 54.080 54.840 0.086 0.000 0.806 276 L CB 1.823 43.912 42.059 0.050 0.000 1.214 276 L HN 0.329 nan 8.230 nan 0.000 0.426 277 V N 2.031 121.979 119.914 0.056 0.000 2.417 277 V HA 0.933 5.049 4.120 -0.005 0.000 0.291 277 V C 0.389 176.453 176.094 -0.049 0.000 1.024 277 V CA -0.261 62.037 62.300 -0.002 0.000 0.861 277 V CB 1.278 33.102 31.823 0.002 0.000 0.985 277 V HN 1.009 nan 8.190 nan 0.000 0.436 278 G N 4.915 113.688 108.800 -0.045 0.000 2.430 278 G HA2 0.505 4.462 3.960 -0.005 0.000 0.300 278 G HA3 0.505 4.462 3.960 -0.005 0.000 0.300 278 G C -3.345 171.535 174.900 -0.035 0.000 1.330 278 G CA -0.728 44.344 45.100 -0.047 0.000 0.813 278 G HN 0.458 nan 8.290 nan 0.000 0.487 279 P HA 0.315 nan 4.420 nan 0.000 0.269 279 P C -0.517 176.770 177.300 -0.021 0.000 1.263 279 P CA 0.571 63.658 63.100 -0.022 0.000 0.813 279 P CB 0.939 32.629 31.700 -0.016 0.000 0.868 280 T N 3.700 118.241 114.554 -0.022 0.000 2.933 280 T HA 0.433 4.780 4.350 -0.005 0.000 0.305 280 T C -1.537 173.151 174.700 -0.021 0.000 1.092 280 T CA -1.808 60.279 62.100 -0.023 0.000 1.008 280 T CB 1.382 70.236 68.868 -0.023 0.000 1.102 280 T HN 0.103 nan 8.240 nan 0.000 0.469 281 P HA 0.085 nan 4.420 nan 0.000 0.219 281 P C 0.332 177.622 177.300 -0.017 0.000 1.146 281 P CA 0.659 63.748 63.100 -0.018 0.000 0.808 281 P CB 0.317 32.006 31.700 -0.019 0.000 0.779 282 V N -0.762 119.141 119.914 -0.018 0.000 3.225 282 V HA 0.254 4.370 4.120 -0.005 0.000 0.293 282 V C -1.461 174.622 176.094 -0.018 0.000 1.405 282 V CA -1.113 61.177 62.300 -0.017 0.000 1.038 282 V CB 2.148 33.963 31.823 -0.015 0.000 1.123 282 V HN -0.146 nan 8.190 nan 0.000 0.447 283 N N 2.254 120.943 118.700 -0.017 0.000 2.447 283 N HA 0.249 4.986 4.740 -0.005 0.000 0.263 283 N C -0.661 174.839 175.510 -0.015 0.000 1.226 283 N CA 0.293 53.333 53.050 -0.017 0.000 0.906 283 N CB 1.307 39.784 38.487 -0.016 0.000 1.060 283 N HN 0.465 nan 8.380 nan 0.000 0.468 284 V N 4.259 124.164 119.914 -0.015 0.000 2.444 284 V HA 0.304 4.421 4.120 -0.005 0.000 0.294 284 V C 0.002 176.090 176.094 -0.011 0.000 1.022 284 V CA -0.809 61.482 62.300 -0.015 0.000 0.850 284 V CB 1.750 33.562 31.823 -0.018 0.000 0.992 284 V HN 0.412 nan 8.190 nan 0.000 0.426 285 I N 4.981 125.545 120.570 -0.011 0.000 2.297 285 I HA 0.432 4.599 4.170 -0.005 0.000 0.291 285 I C 0.978 177.089 176.117 -0.010 0.000 1.033 285 I CA 0.259 61.554 61.300 -0.009 0.000 1.253 285 I CB 0.797 38.792 38.000 -0.008 0.000 1.396 285 I HN 0.666 nan 8.210 nan 0.000 0.476 286 G N 5.864 114.660 108.800 -0.007 0.000 2.543 286 G HA2 0.337 4.294 3.960 -0.005 0.000 0.290 286 G HA3 0.337 4.294 3.960 -0.005 0.000 0.290 286 G C 0.909 175.805 174.900 -0.007 0.000 1.310 286 G CA -0.516 44.580 45.100 -0.008 0.000 1.025 286 G HN 0.577 nan 8.290 nan 0.000 0.502 287 R N 0.142 120.638 120.500 -0.007 0.000 2.152 287 R HA -0.127 4.210 4.340 -0.005 0.000 0.232 287 R C 2.400 178.699 176.300 -0.001 0.000 1.117 287 R CA 1.349 57.445 56.100 -0.006 0.000 0.981 287 R CB -0.173 30.124 30.300 -0.005 0.000 0.870 287 R HN 0.709 nan 8.270 nan 0.000 0.451 288 N N 1.308 120.011 118.700 0.004 0.000 2.149 288 N HA -0.198 4.539 4.740 -0.005 0.000 0.188 288 N C 1.577 177.091 175.510 0.008 0.000 1.019 288 N CA 1.494 54.550 53.050 0.009 0.000 0.857 288 N CB -0.284 38.212 38.487 0.016 0.000 0.997 288 N HN 0.294 nan 8.380 nan 0.000 0.426 289 L N -0.487 120.739 121.223 0.005 0.000 2.357 289 L HA 0.220 4.557 4.340 -0.005 0.000 0.211 289 L C 2.618 179.484 176.870 -0.006 0.000 1.075 289 L CA 0.165 55.007 54.840 0.004 0.000 0.830 289 L CB -0.201 41.862 42.059 0.007 0.000 0.996 289 L HN 0.011 nan 8.230 nan 0.000 0.467 290 M N 0.044 119.636 119.600 -0.013 0.000 2.213 290 M HA -0.152 4.324 4.480 -0.005 0.000 0.263 290 M C 2.398 178.681 176.300 -0.028 0.000 1.062 290 M CA 2.204 57.489 55.300 -0.027 0.000 1.105 290 M CB -0.611 31.973 32.600 -0.026 0.000 1.385 290 M HN 0.400 nan 8.290 nan 0.000 0.417 291 T N -1.852 112.693 114.554 -0.015 0.000 2.867 291 T HA -0.146 4.201 4.350 -0.005 0.000 0.268 291 T C 1.666 176.360 174.700 -0.010 0.000 1.057 291 T CA 0.976 63.068 62.100 -0.012 0.000 1.136 291 T CB -0.382 68.484 68.868 -0.003 0.000 0.874 291 T HN 0.461 nan 8.240 nan 0.000 0.466 292 Q N 0.884 120.681 119.800 -0.005 0.000 2.224 292 Q HA 0.088 4.425 4.340 -0.005 0.000 0.203 292 Q C 2.224 178.225 176.000 0.001 0.000 0.970 292 Q CA 1.249 57.055 55.803 0.005 0.000 0.865 292 Q CB -0.348 28.398 28.738 0.014 0.000 0.922 292 Q HN 0.848 nan 8.270 nan 0.000 0.445 293 I N -4.164 116.388 120.570 -0.030 0.000 3.904 293 I HA 0.386 4.553 4.170 -0.005 0.000 0.333 293 I C 0.675 176.712 176.117 -0.133 0.000 1.361 293 I CA 0.291 61.539 61.300 -0.086 0.000 1.116 293 I CB 0.009 37.914 38.000 -0.158 0.000 1.028 293 I HN 0.089 nan 8.210 nan 0.000 0.398 294 G N 2.520 111.280 108.800 -0.067 0.000 2.246 294 G HA2 -0.324 3.633 3.960 -0.005 0.000 0.273 294 G HA3 -0.324 3.633 3.960 -0.005 0.000 0.273 294 G C -0.047 174.811 174.900 -0.070 0.000 1.055 294 G CA 0.557 45.624 45.100 -0.055 0.000 0.851 294 G HN 0.605 nan 8.290 nan 0.000 0.500 295 M N 1.330 120.888 119.600 -0.070 0.000 2.233 295 M HA 0.626 5.103 4.480 -0.005 0.000 0.355 295 M C 0.727 177.007 176.300 -0.033 0.000 1.191 295 M CA 0.423 55.686 55.300 -0.061 0.000 1.101 295 M CB 1.064 33.624 32.600 -0.067 0.000 1.592 295 M HN 0.599 nan 8.290 nan 0.000 0.461 296 T N 2.153 116.694 114.554 -0.023 0.000 2.864 296 T HA 0.588 4.935 4.350 -0.005 0.000 0.299 296 T C -0.818 173.885 174.700 0.005 0.000 1.166 296 T CA -1.068 61.029 62.100 -0.006 0.000 1.007 296 T CB 1.116 69.984 68.868 -0.001 0.000 1.219 296 T HN 0.637 nan 8.240 nan 0.000 0.506 297 L N 1.907 123.143 121.223 0.023 0.000 2.307 297 L HA 0.579 4.916 4.340 -0.005 0.000 0.282 297 L C 0.056 176.981 176.870 0.090 0.000 1.051 297 L CA -0.820 54.046 54.840 0.044 0.000 0.804 297 L CB 0.972 43.054 42.059 0.040 0.000 1.197 297 L HN 0.687 nan 8.230 nan 0.000 0.431 298 N N 3.169 121.936 118.700 0.112 0.000 2.242 298 N HA 0.665 5.402 4.740 -0.005 0.000 0.292 298 N C -1.241 174.411 175.510 0.237 0.000 1.125 298 N CA -0.372 52.754 53.050 0.126 0.000 0.783 298 N CB 3.087 41.598 38.487 0.040 0.000 1.558 298 N HN 0.412 nan 8.380 nan 0.000 0.472 299 F N 0.000 119.941 119.950 -0.015 0.000 2.286 299 F HA 0.000 4.524 4.527 -0.005 0.000 0.279 299 F CA 0.000 57.993 58.000 -0.012 0.000 1.383 299 F CB 0.000 38.987 39.000 -0.021 0.000 1.145 299 F HN 0.000 nan 8.300 nan 0.000 0.574