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 1jxg_1_B DATA FIRST_RESID 0 DATA SEQUENCE MIDVLLGADD GSLAFVPSEF ScSPGcKIVF KNNAGFPHNI VFDEDSIPSG DATA SEQUENCE VDASKISMSE EDLLNAKGET FEVALSNKGE YSFYCSPHQG AGMVGKVTVN 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.220 176.300 -0.133 0.000 1.140 0 M CA 0.000 55.241 55.300 -0.098 0.000 0.988 0 M CB 0.000 32.540 32.600 -0.101 0.000 1.302 1 I N 2.258 122.714 120.570 -0.191 0.000 2.378 1 I HA 0.359 4.529 4.170 0.000 0.000 0.291 1 I C -0.442 175.478 176.117 -0.328 0.000 0.992 1 I CA -0.397 60.732 61.300 -0.285 0.000 1.154 1 I CB 1.704 39.445 38.000 -0.431 0.000 1.315 1 I HN 0.507 nan 8.210 nan 0.000 0.448 2 D N 6.347 126.585 120.400 -0.271 0.000 2.277 2 D HA 0.322 4.962 4.640 0.000 0.000 0.249 2 D C -0.581 175.560 176.300 -0.264 0.000 1.134 2 D CA 0.010 53.872 54.000 -0.230 0.000 0.863 2 D CB 2.362 43.081 40.800 -0.134 0.000 1.143 2 D HN 0.048 nan 8.370 nan 0.000 0.458 3 V N 3.572 123.336 119.914 -0.250 0.000 2.531 3 V HA 0.286 4.406 4.120 0.000 0.000 0.301 3 V C 0.277 176.423 176.094 0.086 0.000 1.034 3 V CA -0.834 61.400 62.300 -0.111 0.000 0.865 3 V CB 1.870 33.588 31.823 -0.176 0.000 0.995 3 V HN 0.341 nan 8.190 nan 0.000 0.424 4 L N 5.224 126.517 121.223 0.116 0.000 2.349 4 L HA 0.455 4.795 4.340 0.000 0.000 0.275 4 L C -0.349 176.596 176.870 0.124 0.000 1.115 4 L CA -0.341 54.569 54.840 0.117 0.000 0.820 4 L CB 0.784 42.882 42.059 0.065 0.000 1.135 4 L HN 0.435 nan 8.230 nan 0.000 0.445 5 L N 3.646 124.901 121.223 0.053 0.000 2.270 5 L HA 0.569 4.909 4.340 0.000 0.000 0.286 5 L C 0.571 177.211 176.870 -0.384 0.000 1.059 5 L CA -0.327 54.351 54.840 -0.269 0.000 0.839 5 L CB 0.465 42.423 42.059 -0.168 0.000 1.221 5 L HN 0.876 nan 8.230 nan 0.000 0.431 6 G N 2.260 110.794 108.800 -0.444 0.000 2.895 6 G HA2 0.095 4.055 3.960 0.000 0.000 0.686 6 G HA3 0.095 4.055 3.960 0.000 0.000 0.686 6 G C -0.338 174.517 174.900 -0.075 0.000 1.108 6 G CA -0.499 44.486 45.100 -0.192 0.000 0.761 6 G HN 0.877 nan 8.290 nan 0.000 0.611 7 A N 1.322 124.108 122.820 -0.057 0.000 2.313 7 A HA 0.634 4.954 4.320 0.000 0.000 0.261 7 A C 1.410 178.977 177.584 -0.029 0.000 1.090 7 A CA 0.811 52.832 52.037 -0.026 0.000 0.807 7 A CB 0.258 19.246 19.000 -0.021 0.000 1.055 7 A HN 0.792 nan 8.150 nan 0.000 0.492 8 D N 0.244 120.635 120.400 -0.015 0.000 2.182 8 D HA -0.150 4.490 4.640 0.000 0.000 0.201 8 D C 1.045 177.324 176.300 -0.034 0.000 0.986 8 D CA 1.916 55.906 54.000 -0.016 0.000 0.847 8 D CB -0.121 40.676 40.800 -0.005 0.000 0.942 8 D HN 0.733 nan 8.370 nan 0.000 0.467 9 D N -1.114 119.265 120.400 -0.035 0.000 2.336 9 D HA 0.103 4.743 4.640 0.000 0.000 0.229 9 D C 1.444 177.705 176.300 -0.064 0.000 1.061 9 D CA 0.744 54.718 54.000 -0.043 0.000 0.875 9 D CB -0.187 40.594 40.800 -0.032 0.000 0.904 9 D HN 0.218 nan 8.370 nan 0.000 0.525 10 G N -0.422 108.329 108.800 -0.082 0.000 2.176 10 G HA2 -0.281 3.679 3.960 0.000 0.000 0.253 10 G HA3 -0.281 3.679 3.960 0.000 0.000 0.253 10 G C 0.340 175.181 174.900 -0.098 0.000 0.979 10 G CA 0.172 45.204 45.100 -0.113 0.000 0.641 10 G HN 0.418 nan 8.290 nan 0.000 0.530 11 S N 0.075 115.729 115.700 -0.077 0.000 2.558 11 S HA 0.340 4.810 4.470 0.000 0.000 0.288 11 S C 1.030 175.571 174.600 -0.098 0.000 1.318 11 S CA -0.024 58.130 58.200 -0.078 0.000 1.056 11 S CB 0.696 63.866 63.200 -0.050 0.000 0.853 11 S HN 0.413 nan 8.310 nan 0.000 0.505 12 L N 2.946 124.090 121.223 -0.130 0.000 2.423 12 L HA 0.432 4.772 4.340 0.000 0.000 0.249 12 L C 0.387 177.176 176.870 -0.136 0.000 1.276 12 L CA -0.355 54.375 54.840 -0.183 0.000 1.199 12 L CB -0.886 40.960 42.059 -0.355 0.000 1.407 12 L HN 0.638 nan 8.230 nan 0.000 0.410 13 A N 0.909 123.643 122.820 -0.144 0.000 2.498 13 A HA 0.768 5.088 4.320 0.000 0.000 0.298 13 A C -0.923 176.578 177.584 -0.138 0.000 1.075 13 A CA -0.522 51.471 52.037 -0.075 0.000 0.714 13 A CB 0.973 19.981 19.000 0.013 0.000 1.299 13 A HN 0.213 nan 8.150 nan 0.000 0.407 14 F N 0.663 120.667 119.950 0.091 0.000 2.443 14 F HA 0.456 4.983 4.527 0.000 0.000 0.353 14 F C 0.363 176.252 175.800 0.148 0.000 1.101 14 F CA 0.229 58.334 58.000 0.175 0.000 1.226 14 F CB 1.406 40.636 39.000 0.383 0.000 1.140 14 F HN 0.184 nan 8.300 nan 0.000 0.557 15 V N 5.076 125.161 119.914 0.285 0.000 2.380 15 V HA 0.317 4.437 4.120 0.000 0.000 0.286 15 V C -2.102 174.072 176.094 0.133 0.000 1.015 15 V CA -1.673 60.733 62.300 0.175 0.000 0.834 15 V CB 1.336 33.212 31.823 0.087 0.000 1.009 15 V HN 0.543 nan 8.190 nan 0.000 0.428 16 P HA 0.264 nan 4.420 nan 0.000 0.276 16 P C 0.455 177.983 177.300 0.380 0.000 1.261 16 P CA -0.343 62.877 63.100 0.199 0.000 0.800 16 P CB 1.558 33.347 31.700 0.148 0.000 1.066 17 S N -2.030 113.873 115.700 0.339 0.000 2.512 17 S HA 0.137 4.607 4.470 0.000 0.000 0.216 17 S C 0.423 175.153 174.600 0.217 0.000 1.006 17 S CA -0.087 58.311 58.200 0.331 0.000 0.915 17 S CB 0.030 63.362 63.200 0.220 0.000 0.824 17 S HN 0.627 nan 8.310 nan 0.000 0.497 18 E N 0.054 120.410 120.200 0.259 0.000 2.263 18 E HA 0.580 4.930 4.350 0.000 0.000 0.268 18 E C -1.486 175.277 176.600 0.271 0.000 0.884 18 E CA -0.976 55.491 56.400 0.112 0.000 0.766 18 E CB 1.428 31.154 29.700 0.043 0.000 1.196 18 E HN 0.381 nan 8.360 nan 0.000 0.416 19 F N 0.130 120.132 119.950 0.087 0.000 2.773 19 F HA 0.702 5.229 4.527 0.000 0.000 0.314 19 F C -1.241 174.601 175.800 0.070 0.000 1.160 19 F CA -0.921 57.118 58.000 0.066 0.000 0.920 19 F CB 1.105 40.136 39.000 0.052 0.000 1.323 19 F HN 0.180 nan 8.300 nan 0.000 0.457 20 S N -0.208 115.633 115.700 0.235 0.000 2.634 20 S HA 0.917 5.387 4.470 0.000 0.000 0.296 20 S C -0.955 173.761 174.600 0.194 0.000 1.104 20 S CA -0.316 57.962 58.200 0.131 0.000 0.920 20 S CB 1.821 65.070 63.200 0.083 0.000 1.111 20 S HN 1.295 nan 8.310 nan 0.000 0.493 21 c N -0.726 117.947 118.600 0.122 0.000 3.272 21 c HA 0.833 5.403 4.570 0.000 0.000 0.363 21 c C -0.173 173.951 174.090 0.057 0.000 1.514 21 c CA -0.928 55.459 56.329 0.097 0.000 1.185 21 c CB 0.721 43.302 42.510 0.117 0.000 1.716 21 c HN 0.696 nan 8.230 nan 0.000 0.440 22 S N 1.001 116.724 115.700 0.038 0.000 2.722 22 S HA 0.733 5.203 4.470 0.000 0.000 0.292 22 S C -2.820 171.790 174.600 0.017 0.000 1.135 22 S CA -0.451 57.765 58.200 0.027 0.000 1.003 22 S CB 0.742 63.953 63.200 0.019 0.000 1.067 22 S HN 0.730 nan 8.310 nan 0.000 0.546 23 P HA 0.166 nan 4.420 nan 0.000 0.262 23 P C 0.775 178.073 177.300 -0.004 0.000 1.182 23 P CA 1.223 64.329 63.100 0.011 0.000 0.761 23 P CB 0.065 31.774 31.700 0.016 0.000 0.795 24 G N 2.077 110.867 108.800 -0.017 0.000 2.194 24 G HA2 -0.280 3.680 3.960 0.000 0.000 0.236 24 G HA3 -0.280 3.680 3.960 0.000 0.000 0.236 24 G C 0.489 175.366 174.900 -0.038 0.000 0.987 24 G CA -0.245 44.838 45.100 -0.028 0.000 0.635 24 G HN 0.806 nan 8.290 nan 0.000 0.520 25 c N 1.820 120.398 118.600 -0.035 0.000 2.155 25 c HA 0.371 4.941 4.570 0.000 0.000 0.396 25 c C 1.063 175.119 174.090 -0.056 0.000 1.545 25 c CA 0.975 57.284 56.329 -0.033 0.000 1.442 25 c CB -0.816 41.678 42.510 -0.025 0.000 2.553 25 c HN 0.539 nan 8.230 nan 0.000 0.598 26 K N 6.056 126.420 120.400 -0.060 0.000 2.274 26 K HA 0.705 5.025 4.320 0.000 0.000 0.262 26 K C -0.877 175.655 176.600 -0.114 0.000 0.961 26 K CA -0.544 55.692 56.287 -0.084 0.000 0.833 26 K CB 0.680 33.131 32.500 -0.082 0.000 1.102 26 K HN 0.770 nan 8.250 nan 0.000 0.436 27 I N 3.771 124.253 120.570 -0.146 0.000 2.474 27 I HA 0.292 4.462 4.170 0.000 0.000 0.294 27 I C -0.794 175.140 176.117 -0.305 0.000 1.005 27 I CA -1.288 59.843 61.300 -0.281 0.000 1.113 27 I CB 2.192 39.980 38.000 -0.353 0.000 1.289 27 I HN 0.233 nan 8.210 nan 0.000 0.436 28 V N 6.213 125.921 119.914 -0.344 0.000 2.326 28 V HA 0.345 4.465 4.120 0.000 0.000 0.281 28 V C -0.509 175.458 176.094 -0.212 0.000 1.015 28 V CA -0.489 61.694 62.300 -0.196 0.000 0.823 28 V CB 0.704 32.455 31.823 -0.119 0.000 1.009 28 V HN 0.372 nan 8.190 nan 0.000 0.436 29 F N 3.731 123.715 119.950 0.056 0.000 2.420 29 F HA 0.480 5.007 4.527 0.000 0.000 0.352 29 F C 0.524 176.391 175.800 0.111 0.000 1.108 29 F CA -0.139 57.931 58.000 0.116 0.000 1.162 29 F CB 0.939 40.061 39.000 0.204 0.000 1.118 29 F HN 0.299 nan 8.300 nan 0.000 0.510 30 K N 2.952 123.500 120.400 0.246 0.000 2.376 30 K HA 0.286 4.606 4.320 0.000 0.000 0.257 30 K C -0.751 175.965 176.600 0.194 0.000 0.939 30 K CA -0.914 55.478 56.287 0.175 0.000 0.809 30 K CB 0.895 33.457 32.500 0.102 0.000 1.121 30 K HN 0.487 nan 8.250 nan 0.000 0.425 31 N N 2.735 121.552 118.700 0.196 0.000 2.452 31 N HA -0.020 4.720 4.740 0.000 0.000 0.266 31 N C -0.073 175.648 175.510 0.352 0.000 1.209 31 N CA 0.426 53.641 53.050 0.275 0.000 0.929 31 N CB 0.854 39.437 38.487 0.160 0.000 1.063 31 N HN 0.719 nan 8.380 nan 0.000 0.472 32 N N 2.675 121.628 118.700 0.421 0.000 2.820 32 N HA 0.392 5.132 4.740 0.000 0.000 0.236 32 N C -1.197 174.447 175.510 0.223 0.000 1.023 32 N CA 0.534 53.756 53.050 0.286 0.000 1.062 32 N CB 0.434 38.997 38.487 0.127 0.000 1.582 32 N HN 0.504 nan 8.380 nan 0.000 0.485 33 A N -2.098 120.708 122.820 -0.023 0.000 2.610 33 A HA 0.578 4.898 4.320 0.000 0.000 0.291 33 A C 0.015 177.330 177.584 -0.448 0.000 1.086 33 A CA -0.215 51.514 52.037 -0.514 0.000 0.677 33 A CB 0.581 19.442 19.000 -0.231 0.000 1.278 33 A HN 0.901 nan 8.150 nan 0.000 0.414 34 G N -0.330 108.077 108.800 -0.655 0.000 2.212 34 G HA2 -0.140 3.820 3.960 0.000 0.000 0.255 34 G HA3 -0.140 3.820 3.960 0.000 0.000 0.255 34 G C 0.014 174.696 174.900 -0.363 0.000 1.062 34 G CA 0.259 45.159 45.100 -0.333 0.000 0.815 34 G HN 1.126 nan 8.290 nan 0.000 0.497 35 F N 0.713 120.574 119.950 -0.149 0.000 2.586 35 F HA 0.394 4.921 4.527 0.000 0.000 0.344 35 F C -0.303 175.369 175.800 -0.213 0.000 1.188 35 F CA -1.191 56.639 58.000 -0.283 0.000 1.359 35 F CB 0.228 39.165 39.000 -0.105 0.000 1.129 35 F HN 0.080 nan 8.300 nan 0.000 0.609 36 P HA 0.344 nan 4.420 nan 0.000 0.283 36 P C -1.313 175.770 177.300 -0.362 0.000 1.271 36 P CA -0.343 62.684 63.100 -0.122 0.000 0.841 36 P CB 1.626 33.266 31.700 -0.101 0.000 1.122 37 H N 0.385 119.487 119.070 0.053 0.000 2.946 37 H HA 0.452 5.008 4.556 0.000 0.000 0.365 37 H C -0.010 175.272 175.328 -0.077 0.000 1.197 37 H CA -0.292 55.748 56.048 -0.013 0.000 1.131 37 H CB 2.341 32.128 29.762 0.041 0.000 1.849 37 H HN 0.579 nan 8.280 nan 0.000 0.555 38 N N 0.134 118.852 118.700 0.030 0.000 3.344 38 N HA 0.394 5.134 4.740 0.000 0.000 0.296 38 N C -1.584 173.831 175.510 -0.158 0.000 1.571 38 N CA -0.659 52.320 53.050 -0.118 0.000 0.844 38 N CB 1.090 39.463 38.487 -0.189 0.000 1.718 38 N HN 0.366 nan 8.380 nan 0.000 0.589 39 I N -0.068 120.285 120.570 -0.361 0.000 2.468 39 I HA 0.481 4.651 4.170 0.000 0.000 0.285 39 I C -1.075 174.753 176.117 -0.481 0.000 1.039 39 I CA -0.647 60.377 61.300 -0.460 0.000 1.074 39 I CB 2.006 39.508 38.000 -0.830 0.000 1.228 39 I HN 0.367 nan 8.210 nan 0.000 0.436 40 V N 6.036 125.618 119.914 -0.553 0.000 2.588 40 V HA 0.502 4.622 4.120 0.000 0.000 0.304 40 V C -0.683 175.101 176.094 -0.516 0.000 1.042 40 V CA -0.693 61.290 62.300 -0.528 0.000 0.877 40 V CB 1.814 33.181 31.823 -0.761 0.000 0.996 40 V HN 0.353 nan 8.190 nan 0.000 0.425 41 F N 1.766 121.663 119.950 -0.088 0.000 2.421 41 F HA 0.523 5.050 4.527 0.000 0.000 0.337 41 F C 0.496 176.378 175.800 0.137 0.000 1.105 41 F CA -0.457 57.602 58.000 0.098 0.000 1.049 41 F CB 1.258 40.358 39.000 0.166 0.000 1.139 41 F HN 0.400 nan 8.300 nan 0.000 0.479 42 D N 1.587 122.226 120.400 0.400 0.000 2.210 42 D HA 0.104 4.744 4.640 0.000 0.000 0.249 42 D C 1.022 177.446 176.300 0.205 0.000 1.062 42 D CA -0.139 54.039 54.000 0.297 0.000 0.891 42 D CB 1.595 42.559 40.800 0.273 0.000 1.186 42 D HN 0.612 nan 8.370 nan 0.000 0.432 43 E N 0.813 121.098 120.200 0.141 0.000 2.118 43 E HA -0.171 4.179 4.350 0.000 0.000 0.195 43 E C 0.481 177.113 176.600 0.053 0.000 0.992 43 E CA 1.385 57.835 56.400 0.083 0.000 0.804 43 E CB 0.249 29.985 29.700 0.060 0.000 0.741 43 E HN 0.403 nan 8.360 nan 0.000 0.458 44 D N -0.895 119.539 120.400 0.057 0.000 2.349 44 D HA 0.025 4.665 4.640 0.000 0.000 0.224 44 D C 0.390 176.705 176.300 0.026 0.000 1.029 44 D CA 0.337 54.355 54.000 0.030 0.000 0.879 44 D CB 0.534 41.351 40.800 0.029 0.000 0.906 44 D HN -0.020 nan 8.370 nan 0.000 0.528 45 S N 0.296 116.027 115.700 0.052 0.000 2.952 45 S HA 0.224 4.694 4.470 0.000 0.000 0.251 45 S C 0.508 175.134 174.600 0.042 0.000 1.021 45 S CA -0.502 57.726 58.200 0.047 0.000 1.067 45 S CB 0.525 63.768 63.200 0.071 0.000 1.002 45 S HN 0.281 nan 8.310 nan 0.000 0.574 46 I N -2.075 118.482 120.570 -0.021 0.000 3.294 46 I HA 0.746 4.916 4.170 0.000 0.000 0.311 46 I C -3.007 172.947 176.117 -0.272 0.000 1.111 46 I CA -3.154 58.025 61.300 -0.202 0.000 0.976 46 I CB 0.595 38.492 38.000 -0.173 0.000 1.260 46 I HN -0.249 nan 8.210 nan 0.000 0.474 47 P HA 0.211 nan 4.420 nan 0.000 0.272 47 P C 0.508 177.706 177.300 -0.170 0.000 1.230 47 P CA -0.161 62.765 63.100 -0.290 0.000 0.788 47 P CB 0.828 32.319 31.700 -0.348 0.000 0.949 48 S N 1.490 117.129 115.700 -0.102 0.000 2.470 48 S HA -0.204 4.266 4.470 0.000 0.000 0.255 48 S C 1.796 176.367 174.600 -0.048 0.000 1.058 48 S CA 2.193 60.358 58.200 -0.060 0.000 1.310 48 S CB -1.420 61.755 63.200 -0.043 0.000 1.222 48 S HN 0.795 nan 8.310 nan 0.000 0.431 49 G N 0.951 109.727 108.800 -0.040 0.000 3.295 49 G HA2 0.341 4.301 3.960 0.000 0.000 0.231 49 G HA3 0.341 4.301 3.960 0.000 0.000 0.231 49 G C -0.185 174.700 174.900 -0.025 0.000 1.277 49 G CA -0.146 44.939 45.100 -0.025 0.000 1.013 49 G HN 0.347 nan 8.290 nan 0.000 0.509 50 V N 0.608 120.495 119.914 -0.045 0.000 2.481 50 V HA 0.177 4.297 4.120 0.000 0.000 0.286 50 V C -0.319 175.769 176.094 -0.011 0.000 1.042 50 V CA -0.979 61.304 62.300 -0.028 0.000 0.928 50 V CB 1.898 33.692 31.823 -0.049 0.000 0.986 50 V HN 0.232 nan 8.190 nan 0.000 0.462 51 D N 3.962 124.363 120.400 0.002 0.000 2.402 51 D HA 0.326 4.966 4.640 0.000 0.000 0.235 51 D C 1.007 177.320 176.300 0.021 0.000 1.226 51 D CA 0.183 54.191 54.000 0.013 0.000 0.918 51 D CB 1.391 42.199 40.800 0.014 0.000 1.043 51 D HN 0.592 nan 8.370 nan 0.000 0.506 52 A N 3.007 125.852 122.820 0.040 0.000 1.978 52 A HA -0.186 4.134 4.320 0.000 0.000 0.220 52 A C 2.171 179.811 177.584 0.093 0.000 1.170 52 A CA 1.831 53.913 52.037 0.076 0.000 0.636 52 A CB -0.517 18.564 19.000 0.134 0.000 0.810 52 A HN 0.607 nan 8.150 nan 0.000 0.448 53 S N -0.355 115.389 115.700 0.073 0.000 2.423 53 S HA -0.117 4.354 4.470 0.000 0.000 0.231 53 S C 1.716 176.363 174.600 0.078 0.000 1.014 53 S CA 1.384 59.628 58.200 0.073 0.000 0.965 53 S CB -0.284 62.948 63.200 0.054 0.000 0.785 53 S HN 0.605 nan 8.310 nan 0.000 0.495 54 K N 0.962 121.397 120.400 0.058 0.000 2.366 54 K HA 0.188 4.508 4.320 0.000 0.000 0.198 54 K C 1.440 178.083 176.600 0.071 0.000 1.044 54 K CA 1.151 57.470 56.287 0.052 0.000 0.973 54 K CB -0.185 32.328 32.500 0.022 0.000 0.767 54 K HN 0.753 nan 8.250 nan 0.000 0.475 55 I N -3.603 117.016 120.570 0.080 0.000 4.147 55 I HA 0.215 4.385 4.170 0.000 0.000 0.329 55 I C -0.189 176.159 176.117 0.385 0.000 1.424 55 I CA -0.488 60.878 61.300 0.111 0.000 1.127 55 I CB 1.124 39.012 38.000 -0.186 0.000 1.128 55 I HN -0.248 nan 8.210 nan 0.000 0.417 56 S N 1.409 117.304 115.700 0.324 0.000 2.621 56 S HA 0.653 5.123 4.470 0.000 0.000 0.302 56 S C -0.181 174.428 174.600 0.014 0.000 1.093 56 S CA -0.627 57.717 58.200 0.240 0.000 1.017 56 S CB 1.994 65.290 63.200 0.161 0.000 1.077 56 S HN 0.159 nan 8.310 nan 0.000 0.517 57 M N 1.697 121.085 119.600 -0.353 0.000 2.247 57 M HA 0.276 4.756 4.480 0.000 0.000 0.326 57 M C 0.691 176.872 176.300 -0.198 0.000 1.134 57 M CA -0.184 54.860 55.300 -0.426 0.000 1.136 57 M CB 0.941 33.145 32.600 -0.660 0.000 1.454 57 M HN 0.624 nan 8.290 nan 0.000 0.467 58 S N 0.304 115.921 115.700 -0.137 0.000 2.585 58 S HA 0.062 4.532 4.470 0.000 0.000 0.273 58 S C 0.846 175.390 174.600 -0.094 0.000 1.339 58 S CA -0.321 57.831 58.200 -0.080 0.000 1.028 58 S CB 0.554 63.726 63.200 -0.048 0.000 0.906 58 S HN 0.719 nan 8.310 nan 0.000 0.528 59 E N 1.873 122.039 120.200 -0.056 0.000 2.338 59 E HA -0.109 4.241 4.350 0.000 0.000 0.197 59 E C 1.372 177.945 176.600 -0.045 0.000 1.007 59 E CA 0.820 57.193 56.400 -0.045 0.000 0.849 59 E CB 0.074 29.775 29.700 0.001 0.000 0.774 59 E HN 0.720 nan 8.360 nan 0.000 0.506 60 E N 0.754 120.929 120.200 -0.041 0.000 2.299 60 E HA -0.032 4.318 4.350 0.000 0.000 0.193 60 E C 0.052 176.621 176.600 -0.051 0.000 0.998 60 E CA 0.333 56.710 56.400 -0.038 0.000 0.851 60 E CB 0.208 29.893 29.700 -0.025 0.000 0.795 60 E HN 0.161 nan 8.360 nan 0.000 0.492 61 D N 1.344 121.703 120.400 -0.069 0.000 2.313 61 D HA 0.258 4.898 4.640 0.000 0.000 0.239 61 D C -0.269 175.970 176.300 -0.101 0.000 1.142 61 D CA 0.221 54.172 54.000 -0.082 0.000 0.847 61 D CB 1.196 41.936 40.800 -0.099 0.000 1.082 61 D HN -0.018 nan 8.370 nan 0.000 0.480 62 L N 1.947 123.120 121.223 -0.083 0.000 2.354 62 L HA 0.473 4.813 4.340 0.000 0.000 0.264 62 L C -0.193 176.635 176.870 -0.071 0.000 1.008 62 L CA -1.047 53.743 54.840 -0.084 0.000 0.819 62 L CB 2.081 44.089 42.059 -0.084 0.000 1.339 62 L HN 0.087 nan 8.230 nan 0.000 0.420 63 L N 2.470 123.661 121.223 -0.053 0.000 2.260 63 L HA 0.347 4.687 4.340 0.000 0.000 0.289 63 L C 0.697 177.500 176.870 -0.113 0.000 1.057 63 L CA -0.311 54.496 54.840 -0.055 0.000 0.811 63 L CB 0.753 42.817 42.059 0.009 0.000 1.184 63 L HN 0.631 nan 8.230 nan 0.000 0.429 64 N N 1.984 120.569 118.700 -0.191 0.000 2.368 64 N HA 0.149 4.889 4.740 0.000 0.000 0.178 64 N C 0.284 175.418 175.510 -0.626 0.000 1.076 64 N CA 0.158 53.049 53.050 -0.265 0.000 0.889 64 N CB 1.245 39.644 38.487 -0.146 0.000 1.040 64 N HN 0.622 nan 8.380 nan 0.000 0.463 65 A N 0.743 123.181 122.820 -0.638 0.000 2.380 65 A HA 0.424 4.744 4.320 0.000 0.000 0.315 65 A C -0.117 177.045 177.584 -0.704 0.000 1.101 65 A CA -0.630 50.983 52.037 -0.707 0.000 0.771 65 A CB 1.838 20.666 19.000 -0.287 0.000 1.287 65 A HN -0.001 nan 8.150 nan 0.000 0.436 66 K N 0.147 120.258 120.400 -0.482 0.000 2.448 66 K HA 0.364 4.684 4.320 0.000 0.000 0.278 66 K C 1.200 177.785 176.600 -0.025 0.000 1.009 66 K CA 1.513 57.776 56.287 -0.041 0.000 0.995 66 K CB 0.116 32.745 32.500 0.216 0.000 0.917 66 K HN 1.724 nan 8.250 nan 0.000 0.481 67 G N 2.453 111.278 108.800 0.040 0.000 2.217 67 G HA2 -0.256 3.705 3.960 0.000 0.000 0.246 67 G HA3 -0.256 3.705 3.960 0.000 0.000 0.246 67 G C -0.231 174.685 174.900 0.027 0.000 0.990 67 G CA 0.104 45.225 45.100 0.036 0.000 0.627 67 G HN 0.690 nan 8.290 nan 0.000 0.522 68 E N 1.481 121.682 120.200 0.001 0.000 2.415 68 E HA 0.436 4.786 4.350 0.000 0.000 0.262 68 E C 0.688 177.340 176.600 0.086 0.000 1.038 68 E CA 1.013 57.427 56.400 0.023 0.000 0.921 68 E CB 0.535 30.227 29.700 -0.013 0.000 0.950 68 E HN 0.530 nan 8.360 nan 0.000 0.438 69 T N -0.538 114.084 114.554 0.113 0.000 2.906 69 T HA 0.611 4.961 4.350 0.000 0.000 0.295 69 T C -1.066 173.794 174.700 0.265 0.000 1.075 69 T CA -0.865 61.337 62.100 0.169 0.000 1.005 69 T CB 1.042 69.973 68.868 0.104 0.000 1.136 69 T HN 0.345 nan 8.240 nan 0.000 0.498 70 F N 0.755 120.791 119.950 0.143 0.000 2.562 70 F HA 0.550 5.077 4.527 0.000 0.000 0.319 70 F C -0.721 175.212 175.800 0.221 0.000 1.154 70 F CA -0.773 57.314 58.000 0.146 0.000 0.931 70 F CB 1.801 40.868 39.000 0.112 0.000 1.198 70 F HN 0.758 nan 8.300 nan 0.000 0.444 71 E N 4.587 124.508 120.200 -0.464 0.000 2.204 71 E HA 0.657 5.007 4.350 0.000 0.000 0.276 71 E C -1.327 174.974 176.600 -0.499 0.000 0.974 71 E CA -0.964 55.237 56.400 -0.332 0.000 0.815 71 E CB 2.651 32.220 29.700 -0.218 0.000 1.119 71 E HN 0.389 nan 8.360 nan 0.000 0.393 72 V N 1.414 121.211 119.914 -0.194 0.000 2.709 72 V HA 0.654 4.774 4.120 0.000 0.000 0.308 72 V C -0.763 175.272 176.094 -0.098 0.000 1.062 72 V CA -0.810 61.427 62.300 -0.106 0.000 0.901 72 V CB 1.855 33.781 31.823 0.171 0.000 1.003 72 V HN 0.774 nan 8.190 nan 0.000 0.425 73 A N 5.292 128.046 122.820 -0.111 0.000 2.343 73 A HA 0.929 5.249 4.320 0.000 0.000 0.316 73 A C -1.106 176.398 177.584 -0.133 0.000 1.104 73 A CA -0.501 51.472 52.037 -0.106 0.000 0.768 73 A CB 1.000 19.948 19.000 -0.087 0.000 1.213 73 A HN 0.774 nan 8.150 nan 0.000 0.456 74 L N 2.332 123.462 121.223 -0.155 0.000 2.346 74 L HA 0.541 4.882 4.340 0.000 0.000 0.274 74 L C 1.129 177.945 176.870 -0.090 0.000 1.007 74 L CA -0.379 54.338 54.840 -0.205 0.000 0.818 74 L CB 2.230 44.020 42.059 -0.449 0.000 1.284 74 L HN 0.940 nan 8.230 nan 0.000 0.424 75 S N 0.394 116.082 115.700 -0.021 0.000 2.891 75 S HA 0.132 4.602 4.470 0.000 0.000 0.247 75 S C 0.527 175.165 174.600 0.064 0.000 1.063 75 S CA -0.395 57.813 58.200 0.014 0.000 0.857 75 S CB -0.100 63.105 63.200 0.008 0.000 0.800 75 S HN 0.613 nan 8.310 nan 0.000 0.540 76 N N 2.841 121.609 118.700 0.115 0.000 2.458 76 N HA 0.284 5.024 4.740 0.000 0.000 0.258 76 N C -0.637 174.980 175.510 0.177 0.000 1.219 76 N CA 0.198 53.319 53.050 0.118 0.000 0.902 76 N CB 0.237 38.774 38.487 0.083 0.000 1.076 76 N HN 0.425 nan 8.380 nan 0.000 0.455 77 K N 1.103 121.563 120.400 0.100 0.000 2.258 77 K HA 0.542 4.862 4.320 0.000 0.000 0.264 77 K C 0.702 177.349 176.600 0.078 0.000 1.007 77 K CA -0.013 56.335 56.287 0.102 0.000 0.941 77 K CB 0.544 33.077 32.500 0.054 0.000 0.966 77 K HN 0.756 nan 8.250 nan 0.000 0.480 78 G N 1.175 110.037 108.800 0.104 0.000 2.331 78 G HA2 -0.114 3.846 3.960 0.000 0.000 0.402 78 G HA3 -0.114 3.846 3.960 0.000 0.000 0.402 78 G C -1.576 173.378 174.900 0.090 0.000 1.275 78 G CA -1.032 44.088 45.100 0.033 0.000 1.003 78 G HN 0.537 nan 8.290 nan 0.000 0.500 79 E N -0.386 119.819 120.200 0.009 0.000 2.283 79 E HA 0.535 4.886 4.350 0.000 0.000 0.278 79 E C -1.332 175.298 176.600 0.050 0.000 1.027 79 E CA -0.253 56.196 56.400 0.081 0.000 0.843 79 E CB 1.264 30.982 29.700 0.030 0.000 1.062 79 E HN 0.382 nan 8.360 nan 0.000 0.401 80 Y N 0.780 121.139 120.300 0.098 0.000 2.326 80 Y HA 0.238 4.788 4.550 0.000 0.000 0.331 80 Y C -0.054 175.992 175.900 0.243 0.000 0.962 80 Y CA -0.778 57.461 58.100 0.232 0.000 1.167 80 Y CB 1.832 40.509 38.460 0.362 0.000 1.148 80 Y HN 0.342 nan 8.280 nan 0.000 0.463 81 S N 4.868 120.748 115.700 0.300 0.000 2.525 81 S HA 0.714 5.184 4.470 0.000 0.000 0.278 81 S C -0.804 173.874 174.600 0.130 0.000 1.234 81 S CA -0.578 57.671 58.200 0.080 0.000 1.058 81 S CB 0.171 63.390 63.200 0.031 0.000 0.983 81 S HN 0.498 nan 8.310 nan 0.000 0.495 82 F N 0.769 120.637 119.950 -0.137 0.000 2.629 82 F HA 0.895 5.422 4.527 0.000 0.000 0.316 82 F C -0.901 174.810 175.800 -0.148 0.000 1.081 82 F CA -1.538 56.204 58.000 -0.429 0.000 0.954 82 F CB 0.892 39.153 39.000 -1.232 0.000 1.337 82 F HN 0.612 nan 8.300 nan 0.000 0.474 83 Y N -0.956 119.348 120.300 0.006 0.000 2.670 83 Y HA 0.621 5.171 4.550 0.000 0.000 0.334 83 Y C -1.484 174.614 175.900 0.330 0.000 1.185 83 Y CA -2.430 55.788 58.100 0.196 0.000 1.053 83 Y CB 0.812 39.327 38.460 0.091 0.000 1.298 83 Y HN 1.043 nan 8.280 nan 0.000 0.459 84 C N 2.871 122.471 119.300 0.500 0.000 2.255 84 C HA 0.497 4.957 4.460 0.000 0.000 0.326 84 C C 1.686 176.831 174.990 0.259 0.000 1.258 84 C CA 0.455 59.621 59.018 0.246 0.000 1.676 84 C CB -0.520 27.321 27.740 0.169 0.000 2.314 84 C HN 1.020 nan 8.230 nan 0.000 0.509 85 S N 5.686 121.456 115.700 0.117 0.000 2.382 85 S HA -0.051 4.419 4.470 0.000 0.000 0.228 85 S C -0.515 174.134 174.600 0.082 0.000 1.027 85 S CA 1.547 59.868 58.200 0.201 0.000 0.991 85 S CB -1.185 62.090 63.200 0.124 0.000 0.823 85 S HN 0.827 nan 8.310 nan 0.000 0.469 86 P HA -0.002 nan 4.420 nan 0.000 0.233 86 P C -0.027 177.171 177.300 -0.170 0.000 1.167 86 P CA 1.055 64.043 63.100 -0.187 0.000 0.770 86 P CB -0.409 31.061 31.700 -0.383 0.000 0.837 87 H N -1.093 118.030 119.070 0.088 0.000 2.467 87 H HA 0.261 4.817 4.556 0.000 0.000 0.275 87 H C 1.690 177.072 175.328 0.090 0.000 1.131 87 H CA -0.282 55.813 56.048 0.077 0.000 0.989 87 H CB 0.318 30.131 29.762 0.086 0.000 1.696 87 H HN 0.104 nan 8.280 nan 0.000 0.574 88 Q N 0.231 120.140 119.800 0.182 0.000 2.046 88 Q HA -0.085 4.255 4.340 0.000 0.000 0.200 88 Q C 2.516 178.553 176.000 0.061 0.000 0.975 88 Q CA 1.285 57.150 55.803 0.104 0.000 0.836 88 Q CB -0.030 28.721 28.738 0.021 0.000 0.896 88 Q HN 0.582 nan 8.270 nan 0.000 0.428 89 G N 0.914 109.749 108.800 0.058 0.000 2.469 89 G HA2 -0.270 3.690 3.960 0.000 0.000 0.220 89 G HA3 -0.270 3.690 3.960 0.000 0.000 0.220 89 G C 1.392 176.318 174.900 0.043 0.000 1.136 89 G CA 0.916 46.040 45.100 0.039 0.000 0.759 89 G HN 0.424 nan 8.290 nan 0.000 0.562 90 A N -0.417 122.446 122.820 0.071 0.000 2.206 90 A HA 0.451 4.771 4.320 0.000 0.000 0.211 90 A C 1.997 179.599 177.584 0.030 0.000 1.158 90 A CA 1.335 53.395 52.037 0.037 0.000 0.761 90 A CB -0.427 18.578 19.000 0.009 0.000 0.801 90 A HN 1.675 nan 8.150 nan 0.000 0.473 91 G N -1.368 107.464 108.800 0.054 0.000 2.142 91 G HA2 -0.251 3.709 3.960 0.000 0.000 0.225 91 G HA3 -0.251 3.709 3.960 0.000 0.000 0.225 91 G C 0.167 175.120 174.900 0.088 0.000 1.015 91 G CA 0.285 45.416 45.100 0.051 0.000 0.716 91 G HN 0.688 nan 8.290 nan 0.000 0.508 92 M N 1.344 121.025 119.600 0.135 0.000 2.497 92 M HA 0.535 5.015 4.480 0.000 0.000 0.336 92 M C 0.379 176.907 176.300 0.381 0.000 1.378 92 M CA -0.462 54.940 55.300 0.170 0.000 1.375 92 M CB 0.235 32.889 32.600 0.090 0.000 1.337 92 M HN 0.672 nan 8.290 nan 0.000 0.461 93 V N 1.487 121.613 119.914 0.353 0.000 3.078 93 V HA 1.115 5.235 4.120 0.000 0.000 0.311 93 V C -0.444 175.619 176.094 -0.051 0.000 1.138 93 V CA -0.372 62.048 62.300 0.200 0.000 1.007 93 V CB 1.540 33.390 31.823 0.044 0.000 1.045 93 V HN 0.724 nan 8.190 nan 0.000 0.432 94 G N 0.858 109.212 108.800 -0.743 0.000 2.687 94 G HA2 0.724 4.684 3.960 0.000 0.000 0.291 94 G HA3 0.724 4.684 3.960 0.000 0.000 0.291 94 G C -1.867 172.243 174.900 -1.318 0.000 1.420 94 G CA -0.923 43.523 45.100 -1.089 0.000 0.796 94 G HN 0.899 nan 8.290 nan 0.000 0.485 95 K N -0.516 119.397 120.400 -0.812 0.000 2.535 95 K HA 0.559 4.879 4.320 0.000 0.000 0.251 95 K C -1.941 174.509 176.600 -0.251 0.000 0.942 95 K CA -0.659 55.381 56.287 -0.411 0.000 0.798 95 K CB 2.916 35.288 32.500 -0.214 0.000 1.267 95 K HN 0.545 nan 8.250 nan 0.000 0.434 96 V N 3.010 122.894 119.914 -0.050 0.000 2.540 96 V HA 0.559 4.679 4.120 0.000 0.000 0.302 96 V C -1.176 174.909 176.094 -0.014 0.000 1.035 96 V CA -0.081 62.031 62.300 -0.312 0.000 0.873 96 V CB 1.991 33.557 31.823 -0.429 0.000 0.992 96 V HN 0.808 nan 8.190 nan 0.000 0.428 97 T N 6.225 120.753 114.554 -0.043 0.000 2.758 97 T HA 0.484 4.834 4.350 0.000 0.000 0.285 97 T C -0.430 174.321 174.700 0.084 0.000 0.981 97 T CA -0.244 61.904 62.100 0.081 0.000 0.965 97 T CB 1.362 70.257 68.868 0.046 0.000 0.927 97 T HN 0.549 nan 8.240 nan 0.000 0.448 98 V N 5.413 125.421 119.914 0.156 0.000 2.385 98 V HA 0.227 4.347 4.120 0.000 0.000 0.269 98 V C 0.644 176.794 176.094 0.094 0.000 1.043 98 V CA -0.653 61.715 62.300 0.113 0.000 0.906 98 V CB 0.349 32.259 31.823 0.146 0.000 0.995 98 V HN 0.824 nan 8.190 nan 0.000 0.467 99 N N 0.000 118.739 118.700 0.064 0.000 1.763 99 N HA 0.000 4.740 4.740 0.000 0.000 0.220 99 N CA 0.000 53.080 53.050 0.050 0.000 0.885 99 N CB 0.000 38.512 38.487 0.042 0.000 1.341 99 N HN 0.000 nan 8.380 nan 0.000 0.667