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 1hiw_1_Q DATA FIRST_RESID 7 DATA SEQUENCE VLSGGELDKW EKIRLRPGGK KQYKLKHIVW ASRELERFAV NPGLLETSEG DATA SEQUENCE CRQILGQLQP SLQTGSEELR SLYNTIAVLY CVHQRIDVKD TKEALDKIEE DATA SEQUENCE EQNKS 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 7 V HA 0.000 nan 4.120 nan 0.000 0.244 7 V C 0.000 176.112 176.094 0.031 0.000 1.182 7 V CA 0.000 62.290 62.300 -0.016 0.000 1.235 7 V CB 0.000 31.772 31.823 -0.085 0.000 1.184 8 L N 1.933 123.111 121.223 -0.074 0.000 2.334 8 L HA 0.712 5.052 4.340 -0.000 0.000 0.276 8 L C 0.369 177.221 176.870 -0.030 0.000 1.014 8 L CA -0.239 54.552 54.840 -0.082 0.000 0.815 8 L CB 2.011 43.925 42.059 -0.241 0.000 1.268 8 L HN 0.499 nan 8.230 nan 0.000 0.428 9 S N 0.891 116.592 115.700 0.001 0.000 2.603 9 S HA 0.184 4.654 4.470 -0.000 0.000 0.268 9 S C 1.298 175.896 174.600 -0.003 0.000 1.317 9 S CA -0.047 58.153 58.200 0.000 0.000 1.012 9 S CB 1.541 64.747 63.200 0.010 0.000 0.926 9 S HN 0.816 nan 8.310 nan 0.000 0.539 10 G N 1.503 110.304 108.800 0.002 0.000 2.503 10 G HA2 -0.127 3.833 3.960 -0.000 0.000 0.221 10 G HA3 -0.127 3.833 3.960 -0.000 0.000 0.221 10 G C 1.210 176.121 174.900 0.018 0.000 1.131 10 G CA 0.770 45.876 45.100 0.010 0.000 0.756 10 G HN 1.091 nan 8.290 nan 0.000 0.572 11 G N -0.376 108.434 108.800 0.016 0.000 2.683 11 G HA2 0.119 4.078 3.960 -0.000 0.000 0.213 11 G HA3 0.119 4.078 3.960 -0.000 0.000 0.213 11 G C 1.509 176.423 174.900 0.025 0.000 1.142 11 G CA 0.638 45.751 45.100 0.021 0.000 0.793 11 G HN 0.511 nan 8.290 nan 0.000 0.534 12 E N -0.275 119.935 120.200 0.016 0.000 2.158 12 E HA 0.094 4.444 4.350 -0.000 0.000 0.191 12 E C 2.330 178.948 176.600 0.030 0.000 0.982 12 E CA 0.016 56.419 56.400 0.005 0.000 0.823 12 E CB 0.011 29.694 29.700 -0.028 0.000 0.766 12 E HN 0.318 nan 8.360 nan 0.000 0.468 13 L N 1.428 122.670 121.223 0.031 0.000 2.027 13 L HA -0.217 4.123 4.340 -0.000 0.000 0.206 13 L C 1.860 178.830 176.870 0.167 0.000 1.074 13 L CA 1.236 56.132 54.840 0.094 0.000 0.745 13 L CB -0.218 41.873 42.059 0.054 0.000 0.898 13 L HN 0.113 nan 8.230 nan 0.000 0.433 14 D N -0.027 120.436 120.400 0.105 0.000 2.133 14 D HA -0.235 4.405 4.640 -0.000 0.000 0.195 14 D C 2.019 178.383 176.300 0.106 0.000 0.997 14 D CA 1.343 55.401 54.000 0.096 0.000 0.840 14 D CB -0.226 40.610 40.800 0.061 0.000 0.947 14 D HN 0.386 nan 8.370 nan 0.000 0.452 15 K N 0.234 120.696 120.400 0.104 0.000 2.057 15 K HA -0.132 4.188 4.320 -0.000 0.000 0.207 15 K C 2.137 178.834 176.600 0.161 0.000 1.049 15 K CA 0.754 57.102 56.287 0.102 0.000 0.931 15 K CB -0.232 32.314 32.500 0.078 0.000 0.714 15 K HN 0.325 nan 8.250 nan 0.000 0.440 16 W N 2.493 123.784 121.300 -0.016 0.000 2.317 16 W HA -0.250 4.410 4.660 -0.000 0.000 0.318 16 W C 0.773 177.337 176.519 0.074 0.000 1.227 16 W CA 1.623 58.959 57.345 -0.014 0.000 1.269 16 W CB -0.010 29.436 29.460 -0.024 0.000 1.155 16 W HN 0.133 nan 8.180 nan 0.000 0.484 17 E N 0.067 120.411 120.200 0.239 0.000 2.485 17 E HA -0.106 4.244 4.350 -0.000 0.000 0.194 17 E C 1.298 177.923 176.600 0.042 0.000 1.098 17 E CA 0.420 56.888 56.400 0.114 0.000 0.878 17 E CB 0.024 29.830 29.700 0.177 0.000 0.939 17 E HN 0.257 nan 8.360 nan 0.000 0.503 18 K N 0.065 120.483 120.400 0.029 0.000 2.412 18 K HA 0.160 4.479 4.320 -0.000 0.000 0.202 18 K C 0.172 176.764 176.600 -0.014 0.000 1.102 18 K CA -0.156 56.136 56.287 0.008 0.000 1.027 18 K CB 0.913 33.426 32.500 0.022 0.000 0.931 18 K HN -0.004 nan 8.250 nan 0.000 0.557 19 I N 3.395 123.951 120.570 -0.023 0.000 2.517 19 I HA 0.030 4.200 4.170 -0.000 0.000 0.285 19 I C 0.106 176.206 176.117 -0.028 0.000 1.106 19 I CA 0.205 61.503 61.300 -0.004 0.000 1.402 19 I CB 0.358 38.346 38.000 -0.021 0.000 1.399 19 I HN 0.068 nan 8.210 nan 0.000 0.535 20 R N 6.056 126.519 120.500 -0.061 0.000 2.389 20 R HA 0.232 4.572 4.340 -0.000 0.000 0.295 20 R C 1.127 177.275 176.300 -0.253 0.000 1.075 20 R CA -0.578 55.434 56.100 -0.147 0.000 1.005 20 R CB 1.036 31.279 30.300 -0.096 0.000 0.987 20 R HN 0.577 nan 8.270 nan 0.000 0.452 21 L N 1.675 122.616 121.223 -0.469 0.000 2.042 21 L HA -0.164 4.176 4.340 -0.000 0.000 0.210 21 L C 0.946 177.650 176.870 -0.278 0.000 1.076 21 L CA 1.663 56.136 54.840 -0.612 0.000 0.749 21 L CB -0.299 41.412 42.059 -0.580 0.000 0.893 21 L HN 0.478 nan 8.230 nan 0.000 0.432 22 R N -1.482 118.903 120.500 -0.191 0.000 2.711 22 R HA 0.246 4.586 4.340 -0.000 0.000 0.284 22 R C -1.634 174.621 176.300 -0.076 0.000 0.968 22 R CA -1.800 54.233 56.100 -0.110 0.000 0.924 22 R CB 1.526 31.767 30.300 -0.099 0.000 1.162 22 R HN -0.311 nan 8.270 nan 0.000 0.465 23 P HA -0.268 nan 4.420 nan 0.000 0.221 23 P C 0.809 178.089 177.300 -0.033 0.000 1.160 23 P CA 2.070 65.151 63.100 -0.031 0.000 0.933 23 P CB 0.202 31.889 31.700 -0.022 0.000 0.793 24 G N -2.506 106.272 108.800 -0.037 0.000 2.595 24 G HA2 0.238 4.197 3.960 -0.000 0.000 0.213 24 G HA3 0.238 4.197 3.960 -0.000 0.000 0.213 24 G C 0.537 175.411 174.900 -0.044 0.000 1.141 24 G CA 0.409 45.489 45.100 -0.035 0.000 0.806 24 G HN 0.563 nan 8.290 nan 0.000 0.530 25 G N 0.539 109.303 108.800 -0.059 0.000 2.527 25 G HA2 -0.256 3.703 3.960 -0.000 0.000 0.183 25 G HA3 -0.256 3.703 3.960 -0.000 0.000 0.183 25 G C 0.659 175.518 174.900 -0.068 0.000 0.167 25 G CA 0.550 45.602 45.100 -0.079 0.000 1.085 25 G HN 0.451 nan 8.290 nan 0.000 0.502 26 K N 0.968 121.327 120.400 -0.068 0.000 2.202 26 K HA 0.032 4.352 4.320 -0.000 0.000 0.201 26 K C 1.411 177.966 176.600 -0.075 0.000 1.051 26 K CA 0.594 56.845 56.287 -0.059 0.000 0.977 26 K CB 0.112 32.583 32.500 -0.047 0.000 0.792 26 K HN 0.429 nan 8.250 nan 0.000 0.469 27 K N 1.542 121.882 120.400 -0.100 0.000 2.237 27 K HA 0.127 4.447 4.320 -0.000 0.000 0.270 27 K C -0.560 175.926 176.600 -0.191 0.000 1.015 27 K CA 0.352 56.563 56.287 -0.127 0.000 0.949 27 K CB 1.135 33.552 32.500 -0.138 0.000 0.976 27 K HN -0.023 nan 8.250 nan 0.000 0.472 28 Q N 1.083 120.770 119.800 -0.188 0.000 2.389 28 Q HA 0.325 4.664 4.340 -0.000 0.000 0.277 28 Q C -1.200 174.641 176.000 -0.266 0.000 1.082 28 Q CA -0.943 54.725 55.803 -0.225 0.000 0.810 28 Q CB 1.407 30.084 28.738 -0.102 0.000 1.374 28 Q HN 0.425 nan 8.270 nan 0.000 0.422 29 Y N 1.277 121.338 120.300 -0.398 0.000 2.550 29 Y HA 0.118 4.668 4.550 -0.000 0.000 0.343 29 Y C 0.400 176.208 175.900 -0.153 0.000 1.245 29 Y CA 0.924 58.660 58.100 -0.607 0.000 1.462 29 Y CB 0.562 38.084 38.460 -1.563 0.000 1.340 29 Y HN 0.387 nan 8.280 nan 0.000 0.604 30 K N 0.443 121.246 120.400 0.671 0.000 2.428 30 K HA 0.237 4.557 4.320 -0.000 0.000 0.279 30 K C -0.099 176.961 176.600 0.767 0.000 1.041 30 K CA -0.923 55.721 56.287 0.595 0.000 0.887 30 K CB 1.074 33.718 32.500 0.240 0.000 1.535 30 K HN 0.233 nan 8.250 nan 0.000 0.417 31 L N 2.117 123.565 121.223 0.376 0.000 2.056 31 L HA -0.130 4.209 4.340 -0.000 0.000 0.207 31 L C 2.152 179.129 176.870 0.178 0.000 1.078 31 L CA 1.999 56.976 54.840 0.228 0.000 0.749 31 L CB -1.028 41.102 42.059 0.118 0.000 0.901 31 L HN 0.698 nan 8.230 nan 0.000 0.433 32 K N -1.656 118.775 120.400 0.053 0.000 2.281 32 K HA -0.203 4.117 4.320 -0.000 0.000 0.203 32 K C 1.696 178.339 176.600 0.072 0.000 1.046 32 K CA 1.373 57.655 56.287 -0.008 0.000 0.938 32 K CB -0.380 32.032 32.500 -0.146 0.000 0.737 32 K HN 0.414 nan 8.250 nan 0.000 0.458 33 H N 0.666 119.945 119.070 0.348 0.000 2.448 33 H HA 0.110 4.666 4.556 -0.000 0.000 0.292 33 H C 2.137 177.764 175.328 0.498 0.000 1.035 33 H CA 1.056 57.386 56.048 0.471 0.000 1.349 33 H CB -0.013 30.128 29.762 0.632 0.000 1.425 33 H HN 0.209 nan 8.280 nan 0.000 0.539 34 I N 0.347 121.186 120.570 0.448 0.000 2.439 34 I HA -0.171 3.999 4.170 -0.000 0.000 0.251 34 I C 2.309 178.521 176.117 0.159 0.000 1.139 34 I CA 0.439 61.838 61.300 0.164 0.000 1.438 34 I CB 0.048 37.989 38.000 -0.098 0.000 1.085 34 I HN -0.019 nan 8.210 nan 0.000 0.427 35 V N -0.026 119.999 119.914 0.185 0.000 2.255 35 V HA -0.273 3.847 4.120 -0.000 0.000 0.243 35 V C 2.129 178.348 176.094 0.208 0.000 1.038 35 V CA 1.833 64.224 62.300 0.150 0.000 1.008 35 V CB -0.841 31.058 31.823 0.127 0.000 0.645 35 V HN 0.622 nan 8.190 nan 0.000 0.449 36 W N 1.417 122.776 121.300 0.098 0.000 2.290 36 W HA -0.354 4.306 4.660 -0.000 0.000 0.318 36 W C 2.442 179.040 176.519 0.132 0.000 1.248 36 W CA 2.818 60.232 57.345 0.115 0.000 1.263 36 W CB -0.462 29.087 29.460 0.147 0.000 1.147 36 W HN 0.211 nan 8.180 nan 0.000 0.494 37 A N -0.201 122.777 122.820 0.264 0.000 1.972 37 A HA -0.219 4.100 4.320 -0.000 0.000 0.219 37 A C 2.055 179.586 177.584 -0.089 0.000 1.169 37 A CA 2.697 54.745 52.037 0.018 0.000 0.635 37 A CB -1.324 17.819 19.000 0.239 0.000 0.810 37 A HN 0.444 nan 8.150 nan 0.000 0.446 38 S N -1.460 114.226 115.700 -0.023 0.000 2.478 38 S HA 0.045 4.515 4.470 -0.000 0.000 0.222 38 S C 1.830 176.398 174.600 -0.054 0.000 1.008 38 S CA 0.158 58.340 58.200 -0.030 0.000 0.928 38 S CB -0.107 63.090 63.200 -0.004 0.000 0.781 38 S HN 0.446 nan 8.310 nan 0.000 0.518 39 R N 1.837 122.288 120.500 -0.082 0.000 2.090 39 R HA 0.159 4.499 4.340 -0.000 0.000 0.228 39 R C 2.066 178.264 176.300 -0.169 0.000 1.110 39 R CA 1.035 57.072 56.100 -0.106 0.000 0.973 39 R CB -0.861 29.389 30.300 -0.084 0.000 0.869 39 R HN 0.475 nan 8.270 nan 0.000 0.440 40 E N 1.020 121.036 120.200 -0.307 0.000 2.097 40 E HA -0.153 4.197 4.350 -0.000 0.000 0.196 40 E C 2.192 178.848 176.600 0.092 0.000 1.000 40 E CA 0.943 57.219 56.400 -0.207 0.000 0.804 40 E CB -0.250 29.171 29.700 -0.464 0.000 0.740 40 E HN 0.312 nan 8.360 nan 0.000 0.454 41 L N 0.582 121.817 121.223 0.020 0.000 2.093 41 L HA -0.162 4.178 4.340 -0.000 0.000 0.208 41 L C 2.398 179.299 176.870 0.053 0.000 1.085 41 L CA 1.012 55.894 54.840 0.070 0.000 0.755 41 L CB -0.324 41.741 42.059 0.011 0.000 0.904 41 L HN 0.115 nan 8.230 nan 0.000 0.435 42 E N -0.198 120.000 120.200 -0.004 0.000 2.038 42 E HA -0.258 4.092 4.350 -0.000 0.000 0.195 42 E C 2.313 178.885 176.600 -0.046 0.000 1.000 42 E CA 0.951 57.338 56.400 -0.022 0.000 0.803 42 E CB -0.128 29.550 29.700 -0.037 0.000 0.750 42 E HN 0.237 nan 8.360 nan 0.000 0.448 43 R N 0.258 120.696 120.500 -0.103 0.000 2.119 43 R HA -0.178 4.162 4.340 -0.000 0.000 0.246 43 R C 1.594 177.716 176.300 -0.297 0.000 1.146 43 R CA 1.491 57.447 56.100 -0.240 0.000 0.962 43 R CB -0.264 29.804 30.300 -0.387 0.000 0.863 43 R HN 0.192 nan 8.270 nan 0.000 0.442 44 F N -0.273 119.642 119.950 -0.059 0.000 2.765 44 F HA 0.274 4.801 4.527 0.000 0.000 0.302 44 F C 1.234 177.017 175.800 -0.028 0.000 1.111 44 F CA 0.531 58.508 58.000 -0.038 0.000 1.359 44 F CB 0.305 39.282 39.000 -0.038 0.000 1.097 44 F HN 0.189 nan 8.300 nan 0.000 0.577 45 A N -0.343 122.531 122.820 0.091 0.000 2.925 45 A HA -0.158 4.161 4.320 -0.000 0.000 0.265 45 A C -0.110 177.507 177.584 0.055 0.000 1.419 45 A CA 0.545 52.611 52.037 0.049 0.000 0.807 45 A CB -2.545 16.476 19.000 0.035 0.000 1.043 45 A HN 0.070 nan 8.150 nan 0.000 0.600 46 V N 0.229 120.184 119.914 0.067 0.000 2.630 46 V HA 0.491 4.611 4.120 -0.000 0.000 0.305 46 V C 0.652 176.759 176.094 0.022 0.000 1.046 46 V CA -0.456 61.868 62.300 0.040 0.000 0.934 46 V CB 1.781 33.625 31.823 0.035 0.000 1.003 46 V HN 0.639 nan 8.190 nan 0.000 0.451 47 N N 5.788 124.494 118.700 0.010 0.000 2.427 47 N HA 0.138 4.878 4.740 -0.000 0.000 0.269 47 N C -1.261 174.247 175.510 -0.002 0.000 1.235 47 N CA -1.526 51.525 53.050 0.002 0.000 0.934 47 N CB 1.086 39.571 38.487 -0.002 0.000 1.121 47 N HN 0.333 nan 8.380 nan 0.000 0.480 48 P HA -0.053 nan 4.420 nan 0.000 0.221 48 P C 0.984 178.277 177.300 -0.011 0.000 1.145 48 P CA 0.869 63.964 63.100 -0.008 0.000 0.795 48 P CB 0.001 31.694 31.700 -0.011 0.000 0.775 49 G N -0.442 108.351 108.800 -0.013 0.000 2.679 49 G HA2 -0.118 3.841 3.960 -0.000 0.000 0.212 49 G HA3 -0.118 3.841 3.960 -0.000 0.000 0.212 49 G C 1.238 176.124 174.900 -0.023 0.000 1.137 49 G CA 0.036 45.125 45.100 -0.019 0.000 0.787 49 G HN 0.197 nan 8.290 nan 0.000 0.534 50 L N 0.139 121.352 121.223 -0.017 0.000 2.554 50 L HA 0.292 4.632 4.340 -0.000 0.000 0.226 50 L C 2.416 179.281 176.870 -0.007 0.000 1.137 50 L CA 0.469 55.299 54.840 -0.017 0.000 0.863 50 L CB 0.006 42.059 42.059 -0.010 0.000 0.985 50 L HN 0.172 nan 8.230 nan 0.000 0.451 51 L N -1.112 120.113 121.223 0.003 0.000 2.376 51 L HA -0.137 4.203 4.340 -0.000 0.000 0.219 51 L C 1.849 178.773 176.870 0.090 0.000 1.133 51 L CA 0.774 55.638 54.840 0.040 0.000 0.816 51 L CB -0.358 41.707 42.059 0.009 0.000 0.933 51 L HN 0.334 nan 8.230 nan 0.000 0.449 52 E N -0.812 119.375 120.200 -0.022 0.000 2.435 52 E HA -0.042 4.308 4.350 -0.000 0.000 0.195 52 E C 0.828 177.193 176.600 -0.392 0.000 1.029 52 E CA 0.357 56.692 56.400 -0.109 0.000 0.865 52 E CB 0.314 29.964 29.700 -0.082 0.000 0.833 52 E HN 0.281 nan 8.360 nan 0.000 0.510 53 T N -2.121 112.219 114.554 -0.357 0.000 2.906 53 T HA 0.199 4.549 4.350 -0.000 0.000 0.295 53 T C 0.859 175.394 174.700 -0.275 0.000 1.061 53 T CA -0.698 61.155 62.100 -0.412 0.000 1.000 53 T CB 1.878 70.635 68.868 -0.185 0.000 1.103 53 T HN -0.149 nan 8.240 nan 0.000 0.486 54 S N 1.787 117.337 115.700 -0.251 0.000 2.419 54 S HA -0.065 4.405 4.470 -0.000 0.000 0.233 54 S C 1.597 176.276 174.600 0.132 0.000 1.016 54 S CA 0.685 58.855 58.200 -0.049 0.000 0.974 54 S CB -0.155 62.913 63.200 -0.220 0.000 0.786 54 S HN 0.763 nan 8.310 nan 0.000 0.492 55 E N 0.933 121.158 120.200 0.042 0.000 2.216 55 E HA 0.075 4.425 4.350 -0.000 0.000 0.192 55 E C 2.200 178.826 176.600 0.042 0.000 0.973 55 E CA 0.515 56.957 56.400 0.070 0.000 0.851 55 E CB -0.249 29.468 29.700 0.027 0.000 0.804 55 E HN 0.494 nan 8.360 nan 0.000 0.477 56 G N 0.963 109.768 108.800 0.009 0.000 2.446 56 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.217 56 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.217 56 G C 1.863 176.779 174.900 0.025 0.000 1.168 56 G CA 1.110 46.212 45.100 0.004 0.000 0.771 56 G HN 0.332 nan 8.290 nan 0.000 0.551 57 C N -0.059 119.284 119.300 0.071 0.000 2.413 57 C HA 0.002 4.462 4.460 -0.000 0.000 0.276 57 C C 2.858 177.873 174.990 0.042 0.000 1.248 57 C CA 1.007 60.082 59.018 0.095 0.000 1.742 57 C CB -0.880 27.001 27.740 0.235 0.000 2.017 57 C HN 0.594 nan 8.230 nan 0.000 0.481 58 R N 0.975 121.540 120.500 0.109 0.000 2.117 58 R HA -0.186 4.153 4.340 -0.000 0.000 0.243 58 R C 2.126 178.400 176.300 -0.044 0.000 1.143 58 R CA 1.807 57.899 56.100 -0.013 0.000 0.968 58 R CB -0.341 30.025 30.300 0.109 0.000 0.863 58 R HN 0.644 nan 8.270 nan 0.000 0.444 59 Q N -0.426 119.367 119.800 -0.011 0.000 2.123 59 Q HA -0.008 4.331 4.340 -0.000 0.000 0.196 59 Q C 2.230 178.215 176.000 -0.024 0.000 0.958 59 Q CA 1.426 57.221 55.803 -0.015 0.000 0.841 59 Q CB 0.029 28.765 28.738 -0.004 0.000 0.915 59 Q HN 0.399 nan 8.270 nan 0.000 0.455 60 I N 0.999 121.551 120.570 -0.030 0.000 2.163 60 I HA -0.320 3.850 4.170 -0.000 0.000 0.243 60 I C 2.204 178.283 176.117 -0.063 0.000 1.085 60 I CA 1.232 62.508 61.300 -0.041 0.000 1.347 60 I CB -0.370 37.603 38.000 -0.045 0.000 1.044 60 I HN 0.192 nan 8.210 nan 0.000 0.408 61 L N 0.513 121.663 121.223 -0.121 0.000 2.042 61 L HA -0.163 4.177 4.340 -0.000 0.000 0.210 61 L C 2.716 179.584 176.870 -0.005 0.000 1.076 61 L CA 1.660 56.395 54.840 -0.175 0.000 0.749 61 L CB -1.207 40.656 42.059 -0.327 0.000 0.893 61 L HN 0.353 nan 8.230 nan 0.000 0.432 62 G N -1.247 107.540 108.800 -0.022 0.000 2.402 62 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.216 62 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.216 62 G C 1.472 176.387 174.900 0.024 0.000 1.162 62 G CA 0.196 45.302 45.100 0.009 0.000 0.777 62 G HN 0.327 nan 8.290 nan 0.000 0.539 63 Q N -0.173 119.634 119.800 0.012 0.000 2.014 63 Q HA -0.087 4.253 4.340 -0.000 0.000 0.207 63 Q C 2.722 178.736 176.000 0.023 0.000 0.993 63 Q CA 1.387 57.197 55.803 0.012 0.000 0.850 63 Q CB -0.388 28.352 28.738 0.002 0.000 0.916 63 Q HN 0.457 nan 8.270 nan 0.000 0.417 64 L N 0.606 121.856 121.223 0.044 0.000 2.201 64 L HA -0.180 4.160 4.340 -0.000 0.000 0.212 64 L C 2.670 179.591 176.870 0.085 0.000 1.105 64 L CA 0.693 55.571 54.840 0.063 0.000 0.775 64 L CB -0.531 41.605 42.059 0.129 0.000 0.913 64 L HN 0.337 nan 8.230 nan 0.000 0.440 65 Q N 0.685 120.574 119.800 0.149 0.000 2.152 65 Q HA -0.197 4.143 4.340 -0.000 0.000 0.206 65 Q C -0.280 175.687 176.000 -0.055 0.000 0.985 65 Q CA 1.898 57.735 55.803 0.057 0.000 0.863 65 Q CB -1.025 27.784 28.738 0.119 0.000 0.904 65 Q HN 0.360 nan 8.270 nan 0.000 0.422 66 P HA -0.086 nan 4.420 nan 0.000 0.215 66 P C 1.263 178.538 177.300 -0.042 0.000 1.153 66 P CA 1.413 64.496 63.100 -0.029 0.000 0.853 66 P CB -0.178 31.516 31.700 -0.010 0.000 0.788 67 S N -1.808 113.866 115.700 -0.043 0.000 2.607 67 S HA 0.056 4.526 4.470 -0.000 0.000 0.224 67 S C 1.589 176.145 174.600 -0.073 0.000 0.969 67 S CA 0.032 58.206 58.200 -0.045 0.000 0.927 67 S CB -0.964 62.215 63.200 -0.035 0.000 0.772 67 S HN -0.026 nan 8.310 nan 0.000 0.533 68 L N 0.891 122.037 121.223 -0.127 0.000 1.955 68 L HA -0.177 4.163 4.340 -0.000 0.000 0.213 68 L C 2.917 179.714 176.870 -0.122 0.000 1.072 68 L CA 1.699 56.426 54.840 -0.188 0.000 0.755 68 L CB -0.607 41.247 42.059 -0.343 0.000 0.888 68 L HN 0.378 nan 8.230 nan 0.000 0.432 69 Q N -0.376 119.362 119.800 -0.103 0.000 2.133 69 Q HA -0.249 4.091 4.340 -0.000 0.000 0.208 69 Q C 1.857 177.831 176.000 -0.043 0.000 0.991 69 Q CA 2.548 58.310 55.803 -0.069 0.000 0.867 69 Q CB -0.110 28.595 28.738 -0.055 0.000 0.911 69 Q HN 0.649 nan 8.270 nan 0.000 0.417 70 T N -3.538 110.995 114.554 -0.034 0.000 3.086 70 T HA 0.324 4.673 4.350 -0.000 0.000 0.250 70 T C 0.646 175.344 174.700 -0.003 0.000 1.074 70 T CA 0.120 62.212 62.100 -0.014 0.000 0.988 70 T CB 0.448 69.312 68.868 -0.006 0.000 0.988 70 T HN 0.206 nan 8.240 nan 0.000 0.530 71 G N 1.596 110.388 108.800 -0.014 0.000 2.528 71 G HA2 0.495 4.455 3.960 -0.000 0.000 0.289 71 G HA3 0.495 4.455 3.960 -0.000 0.000 0.289 71 G C -0.004 174.910 174.900 0.024 0.000 1.192 71 G CA -0.423 44.681 45.100 0.006 0.000 0.921 71 G HN 0.518 nan 8.290 nan 0.000 0.512 72 S N -0.378 115.356 115.700 0.058 0.000 2.645 72 S HA 0.235 4.705 4.470 -0.000 0.000 0.266 72 S C 0.930 175.581 174.600 0.085 0.000 1.258 72 S CA -0.478 57.767 58.200 0.075 0.000 0.990 72 S CB 1.441 64.705 63.200 0.107 0.000 0.967 72 S HN 0.529 nan 8.310 nan 0.000 0.556 73 E N 0.734 120.984 120.200 0.084 0.000 2.267 73 E HA -0.187 4.163 4.350 -0.000 0.000 0.197 73 E C 1.722 178.413 176.600 0.152 0.000 0.998 73 E CA 1.281 57.735 56.400 0.089 0.000 0.830 73 E CB -0.312 29.427 29.700 0.065 0.000 0.751 73 E HN 0.910 nan 8.360 nan 0.000 0.491 74 E N 0.313 120.636 120.200 0.206 0.000 2.170 74 E HA -0.109 4.240 4.350 -0.000 0.000 0.191 74 E C 2.127 178.920 176.600 0.322 0.000 0.981 74 E CA 0.212 56.820 56.400 0.347 0.000 0.830 74 E CB -0.016 29.907 29.700 0.372 0.000 0.775 74 E HN 0.186 nan 8.360 nan 0.000 0.470 75 L N 1.307 122.642 121.223 0.187 0.000 2.072 75 L HA -0.108 4.232 4.340 -0.000 0.000 0.205 75 L C 2.414 179.344 176.870 0.099 0.000 1.079 75 L CA 1.257 56.130 54.840 0.054 0.000 0.752 75 L CB -0.194 41.851 42.059 -0.023 0.000 0.906 75 L HN -0.007 nan 8.230 nan 0.000 0.436 76 R N -0.623 119.937 120.500 0.100 0.000 2.105 76 R HA -0.070 4.270 4.340 -0.000 0.000 0.239 76 R C 2.308 178.714 176.300 0.178 0.000 1.135 76 R CA 1.457 57.615 56.100 0.097 0.000 0.967 76 R CB -1.667 28.665 30.300 0.053 0.000 0.861 76 R HN 0.357 nan 8.270 nan 0.000 0.442 77 S N 1.430 117.261 115.700 0.218 0.000 2.370 77 S HA -0.104 4.366 4.470 -0.000 0.000 0.226 77 S C 1.867 176.726 174.600 0.431 0.000 1.033 77 S CA 1.060 59.425 58.200 0.275 0.000 1.011 77 S CB -0.247 63.117 63.200 0.274 0.000 0.852 77 S HN 0.154 nan 8.310 nan 0.000 0.457 78 L N 0.405 121.899 121.223 0.451 0.000 2.005 78 L HA -0.018 4.322 4.340 -0.000 0.000 0.207 78 L C 1.976 178.987 176.870 0.235 0.000 1.072 78 L CA 1.803 56.842 54.840 0.333 0.000 0.744 78 L CB -1.026 41.066 42.059 0.055 0.000 0.895 78 L HN 0.337 nan 8.230 nan 0.000 0.433 79 Y N 0.685 121.020 120.300 0.058 0.000 2.081 79 Y HA -0.352 4.197 4.550 -0.000 0.000 0.280 79 Y C 2.456 178.400 175.900 0.075 0.000 1.163 79 Y CA 2.312 60.430 58.100 0.031 0.000 1.135 79 Y CB -0.364 38.094 38.460 -0.004 0.000 0.970 79 Y HN 0.382 nan 8.280 nan 0.000 0.498 80 N N -0.700 118.201 118.700 0.335 0.000 2.104 80 N HA -0.169 4.571 4.740 -0.000 0.000 0.190 80 N C 1.740 177.362 175.510 0.187 0.000 1.024 80 N CA 2.147 55.345 53.050 0.246 0.000 0.853 80 N CB -0.943 37.676 38.487 0.219 0.000 1.008 80 N HN 0.386 nan 8.380 nan 0.000 0.424 81 T N 0.814 115.520 114.554 0.253 0.000 2.881 81 T HA 0.038 4.388 4.350 -0.000 0.000 0.270 81 T C 1.966 176.791 174.700 0.209 0.000 1.068 81 T CA 0.642 62.919 62.100 0.295 0.000 1.131 81 T CB -0.041 69.114 68.868 0.478 0.000 0.871 81 T HN 0.217 nan 8.240 nan 0.000 0.479 82 I N 0.791 121.419 120.570 0.096 0.000 2.852 82 I HA 0.070 4.239 4.170 -0.000 0.000 0.264 82 I C 2.729 178.823 176.117 -0.039 0.000 1.179 82 I CA 0.307 61.612 61.300 0.009 0.000 1.480 82 I CB -0.243 37.720 38.000 -0.061 0.000 1.111 82 I HN 0.161 nan 8.210 nan 0.000 0.441 83 A N 0.592 123.350 122.820 -0.103 0.000 1.930 83 A HA -0.121 4.198 4.320 -0.000 0.000 0.217 83 A C 2.374 179.989 177.584 0.053 0.000 1.175 83 A CA 1.476 53.462 52.037 -0.085 0.000 0.627 83 A CB -0.741 18.204 19.000 -0.091 0.000 0.815 83 A HN 0.216 nan 8.150 nan 0.000 0.443 84 V N -0.312 119.630 119.914 0.047 0.000 2.307 84 V HA -0.197 3.922 4.120 -0.000 0.000 0.245 84 V C 2.467 178.639 176.094 0.129 0.000 1.045 84 V CA 1.648 63.970 62.300 0.036 0.000 1.024 84 V CB -0.788 30.881 31.823 -0.257 0.000 0.651 84 V HN 0.461 nan 8.190 nan 0.000 0.449 85 L N -0.774 120.528 121.223 0.132 0.000 1.989 85 L HA -0.195 4.144 4.340 -0.000 0.000 0.211 85 L C 2.288 179.078 176.870 -0.134 0.000 1.071 85 L CA 2.115 56.881 54.840 -0.123 0.000 0.749 85 L CB -1.334 40.618 42.059 -0.177 0.000 0.890 85 L HN 0.483 nan 8.230 nan 0.000 0.431 86 Y N -0.309 119.960 120.300 -0.052 0.000 1.993 86 Y HA -0.414 4.136 4.550 -0.001 0.000 0.267 86 Y C 2.835 178.746 175.900 0.017 0.000 1.155 86 Y CA 2.221 60.337 58.100 0.027 0.000 1.105 86 Y CB -0.953 37.502 38.460 -0.007 0.000 0.960 86 Y HN 0.238 nan 8.280 nan 0.000 0.486 87 C N -0.589 118.824 119.300 0.187 0.000 2.369 87 C HA -0.301 4.159 4.460 -0.000 0.000 0.273 87 C C 2.834 177.799 174.990 -0.041 0.000 1.172 87 C CA 1.466 60.523 59.018 0.066 0.000 1.791 87 C CB -1.519 26.294 27.740 0.121 0.000 2.086 87 C HN 0.613 nan 8.230 nan 0.000 0.459 88 V N -0.507 119.376 119.914 -0.052 0.000 2.343 88 V HA -0.214 3.906 4.120 -0.000 0.000 0.247 88 V C 2.434 178.452 176.094 -0.127 0.000 1.051 88 V CA 2.118 64.367 62.300 -0.085 0.000 1.036 88 V CB -0.821 30.945 31.823 -0.094 0.000 0.654 88 V HN 0.584 nan 8.190 nan 0.000 0.451 89 H N 0.004 119.002 119.070 -0.120 0.000 2.421 89 H HA -0.074 4.482 4.556 -0.000 0.000 0.298 89 H C 2.254 177.457 175.328 -0.208 0.000 1.087 89 H CA 1.228 57.176 56.048 -0.166 0.000 1.330 89 H CB -0.047 29.599 29.762 -0.192 0.000 1.388 89 H HN 0.450 nan 8.280 nan 0.000 0.526 90 Q N 0.363 120.056 119.800 -0.179 0.000 2.403 90 Q HA 0.062 4.402 4.340 -0.000 0.000 0.203 90 Q C 0.365 176.309 176.000 -0.094 0.000 0.932 90 Q CA -0.088 55.594 55.803 -0.201 0.000 0.945 90 Q CB 0.405 28.934 28.738 -0.348 0.000 1.045 90 Q HN 0.424 nan 8.270 nan 0.000 0.511 91 R N 0.155 120.620 120.500 -0.059 0.000 3.847 91 R HA -0.183 4.157 4.340 -0.000 0.000 0.304 91 R C -0.408 175.880 176.300 -0.019 0.000 1.203 91 R CA 0.388 56.471 56.100 -0.027 0.000 0.835 91 R CB -2.214 28.075 30.300 -0.019 0.000 1.253 91 R HN 0.249 nan 8.270 nan 0.000 0.516 92 I N 1.648 122.203 120.570 -0.025 0.000 2.494 92 I HA -0.033 4.136 4.170 -0.000 0.000 0.289 92 I C 0.793 176.917 176.117 0.012 0.000 1.106 92 I CA 0.136 61.438 61.300 0.003 0.000 1.369 92 I CB 0.310 38.324 38.000 0.024 0.000 1.410 92 I HN 0.040 nan 8.210 nan 0.000 0.523 93 D N 6.657 127.065 120.400 0.014 0.000 2.339 93 D HA 0.300 4.940 4.640 -0.000 0.000 0.256 93 D C -0.915 175.397 176.300 0.020 0.000 1.214 93 D CA -0.034 53.976 54.000 0.016 0.000 0.877 93 D CB 0.906 41.715 40.800 0.014 0.000 1.111 93 D HN 0.185 nan 8.370 nan 0.000 0.478 94 V N 4.896 124.823 119.914 0.022 0.000 2.638 94 V HA 0.239 4.359 4.120 -0.000 0.000 0.306 94 V C 0.397 176.501 176.094 0.017 0.000 1.052 94 V CA -0.598 61.716 62.300 0.024 0.000 0.885 94 V CB 1.935 33.776 31.823 0.032 0.000 0.999 94 V HN 0.668 nan 8.190 nan 0.000 0.424 95 K N 2.193 122.602 120.400 0.015 0.000 2.308 95 K HA 0.246 4.566 4.320 -0.000 0.000 0.197 95 K C -0.372 176.232 176.600 0.005 0.000 1.049 95 K CA 0.662 56.954 56.287 0.008 0.000 0.991 95 K CB 0.341 32.843 32.500 0.004 0.000 0.836 95 K HN 0.916 nan 8.250 nan 0.000 0.500 96 D N -3.024 117.385 120.400 0.015 0.000 2.665 96 D HA 0.069 4.709 4.640 -0.000 0.000 0.287 96 D C 0.222 176.551 176.300 0.048 0.000 1.266 96 D CA -0.719 53.292 54.000 0.019 0.000 0.830 96 D CB 0.716 41.510 40.800 -0.010 0.000 1.356 96 D HN -0.267 nan 8.370 nan 0.000 0.437 97 T N -0.843 113.752 114.554 0.069 0.000 2.849 97 T HA -0.184 4.166 4.350 -0.000 0.000 0.270 97 T C 1.454 176.191 174.700 0.062 0.000 1.066 97 T CA 1.535 63.691 62.100 0.094 0.000 1.130 97 T CB -0.183 68.744 68.868 0.098 0.000 0.864 97 T HN 0.446 nan 8.240 nan 0.000 0.481 98 K N 0.994 121.416 120.400 0.036 0.000 2.097 98 K HA -0.103 4.217 4.320 -0.000 0.000 0.205 98 K C 2.184 178.806 176.600 0.036 0.000 1.050 98 K CA 1.195 57.501 56.287 0.032 0.000 0.938 98 K CB -0.002 32.508 32.500 0.015 0.000 0.718 98 K HN 0.416 nan 8.250 nan 0.000 0.442 99 E N 0.050 120.270 120.200 0.034 0.000 2.072 99 E HA -0.152 4.197 4.350 -0.000 0.000 0.191 99 E C 1.975 178.604 176.600 0.048 0.000 0.985 99 E CA 0.811 57.232 56.400 0.036 0.000 0.801 99 E CB -0.086 29.631 29.700 0.029 0.000 0.750 99 E HN 0.384 nan 8.360 nan 0.000 0.452 100 A N 1.492 124.344 122.820 0.054 0.000 1.869 100 A HA -0.235 4.085 4.320 -0.000 0.000 0.218 100 A C 2.188 179.814 177.584 0.071 0.000 1.203 100 A CA 1.575 53.652 52.037 0.066 0.000 0.638 100 A CB -0.898 18.139 19.000 0.061 0.000 0.831 100 A HN 0.175 nan 8.150 nan 0.000 0.450 101 L N -0.639 120.630 121.223 0.077 0.000 2.291 101 L HA -0.116 4.224 4.340 -0.000 0.000 0.214 101 L C 1.789 178.701 176.870 0.069 0.000 1.120 101 L CA 0.997 55.893 54.840 0.093 0.000 0.799 101 L CB -0.576 41.550 42.059 0.110 0.000 0.925 101 L HN 0.342 nan 8.230 nan 0.000 0.446 102 D N 0.416 120.848 120.400 0.053 0.000 2.120 102 D HA -0.123 4.517 4.640 -0.000 0.000 0.202 102 D C 1.959 178.286 176.300 0.045 0.000 0.972 102 D CA 1.038 55.064 54.000 0.042 0.000 0.837 102 D CB -0.079 40.741 40.800 0.033 0.000 0.989 102 D HN 0.158 nan 8.370 nan 0.000 0.469 103 K N -0.125 120.307 120.400 0.054 0.000 2.515 103 K HA 0.070 4.390 4.320 -0.000 0.000 0.196 103 K C 1.588 178.231 176.600 0.072 0.000 1.038 103 K CA 0.191 56.517 56.287 0.065 0.000 0.967 103 K CB 0.162 32.708 32.500 0.077 0.000 0.780 103 K HN 0.087 nan 8.250 nan 0.000 0.483 104 I N -0.013 120.585 120.570 0.047 0.000 3.708 104 I HA -0.064 4.105 4.170 -0.000 0.000 0.302 104 I C 2.173 178.298 176.117 0.013 0.000 1.255 104 I CA 0.679 61.976 61.300 -0.004 0.000 1.362 104 I CB 0.450 38.426 38.000 -0.040 0.000 1.100 104 I HN 0.161 nan 8.210 nan 0.000 0.434 105 E N 0.865 121.086 120.200 0.035 0.000 2.489 105 E HA -0.083 4.267 4.350 -0.000 0.000 0.193 105 E C 1.560 178.174 176.600 0.023 0.000 1.057 105 E CA 0.744 57.163 56.400 0.031 0.000 0.866 105 E CB -0.640 29.080 29.700 0.033 0.000 0.916 105 E HN 0.764 nan 8.360 nan 0.000 0.500 106 E N 0.114 120.330 120.200 0.026 0.000 2.206 106 E HA -0.108 4.241 4.350 -0.000 0.000 0.195 106 E C 2.057 178.671 176.600 0.024 0.000 0.935 106 E CA 0.755 57.170 56.400 0.025 0.000 0.875 106 E CB -0.353 29.365 29.700 0.030 0.000 0.841 106 E HN 0.473 nan 8.360 nan 0.000 0.477 107 E N 1.564 121.780 120.200 0.028 0.000 2.160 107 E HA -0.288 4.062 4.350 -0.000 0.000 0.195 107 E C 1.960 178.565 176.600 0.009 0.000 0.991 107 E CA 1.377 57.792 56.400 0.025 0.000 0.810 107 E CB -0.293 29.423 29.700 0.026 0.000 0.742 107 E HN 0.321 nan 8.360 nan 0.000 0.466 108 Q N 0.052 119.853 119.800 0.002 0.000 2.561 108 Q HA -0.015 4.324 4.340 -0.000 0.000 0.217 108 Q C 0.448 176.450 176.000 0.005 0.000 0.980 108 Q CA 0.380 56.183 55.803 0.000 0.000 0.927 108 Q CB 0.009 28.751 28.738 0.007 0.000 0.980 108 Q HN 0.363 nan 8.270 nan 0.000 0.525 109 N N -0.007 118.698 118.700 0.008 0.000 2.313 109 N HA 0.036 4.776 4.740 -0.000 0.000 0.207 109 N C 0.117 175.632 175.510 0.008 0.000 1.141 109 N CA 0.519 53.574 53.050 0.008 0.000 0.830 109 N CB 1.079 39.572 38.487 0.010 0.000 1.008 109 N HN 0.108 nan 8.380 nan 0.000 0.481 110 K N -0.656 119.749 120.400 0.008 0.000 3.487 110 K HA 0.085 4.405 4.320 -0.000 0.000 0.121 110 K C 0.242 176.847 176.600 0.008 0.000 0.968 110 K CA -0.378 55.913 56.287 0.008 0.000 0.907 110 K CB -1.187 31.319 32.500 0.009 0.000 0.678 110 K HN 0.054 nan 8.250 nan 0.000 0.367 111 S N 0.000 115.703 115.700 0.005 0.000 2.498 111 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 111 S CA 0.000 58.201 58.200 0.002 0.000 1.107 111 S CB 0.000 63.192 63.200 -0.014 0.000 0.593 111 S HN 0.000 nan 8.310 nan 0.000 0.517