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 1zzy_1_A DATA FIRST_RESID 3 DATA SEQUENCE KIIHVTDDSF DTDVLKADGA ILVDFWAEWC GPCKMIAPIL DEIADEYQGK DATA SEQUENCE LTVAKLNIDQ NPGTAPKYGI RGIPTLLLFK NGEVAATKVG ALSKGQLKEF DATA SEQUENCE LDANLA 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.596 176.600 -0.007 0.000 0.988 3 K CA 0.000 56.284 56.287 -0.005 0.000 0.838 3 K CB 0.000 32.496 32.500 -0.006 0.000 1.064 4 I N 4.291 124.856 120.570 -0.010 0.000 2.301 4 I HA 0.260 4.431 4.170 0.001 0.000 0.292 4 I C 0.113 176.232 176.117 0.003 0.000 1.046 4 I CA -0.637 60.654 61.300 -0.015 0.000 1.282 4 I CB 0.885 38.865 38.000 -0.034 0.000 1.409 4 I HN 0.188 nan 8.210 nan 0.000 0.484 5 I N 5.877 126.443 120.570 -0.006 0.000 2.826 5 I HA -0.162 4.009 4.170 0.001 0.000 0.295 5 I C 0.544 176.687 176.117 0.043 0.000 1.213 5 I CA 0.433 61.738 61.300 0.009 0.000 1.436 5 I CB -0.054 37.927 38.000 -0.033 0.000 1.348 5 I HN 0.546 nan 8.210 nan 0.000 0.570 6 H N 6.428 125.490 119.070 -0.012 0.000 2.787 6 H HA 0.404 4.961 4.556 0.001 0.000 0.275 6 H C -0.535 174.801 175.328 0.014 0.000 1.183 6 H CA -0.701 55.356 56.048 0.016 0.000 1.290 6 H CB 0.320 30.097 29.762 0.024 0.000 1.438 6 H HN 0.380 nan 8.280 nan 0.000 0.487 7 V N 2.990 122.826 119.914 -0.130 0.000 2.785 7 V HA 0.635 4.755 4.120 0.001 0.000 0.300 7 V C 0.459 176.507 176.094 -0.076 0.000 1.062 7 V CA -0.157 62.104 62.300 -0.065 0.000 1.029 7 V CB 1.381 33.182 31.823 -0.036 0.000 1.024 7 V HN 0.844 nan 8.190 nan 0.000 0.477 8 T N -1.277 113.293 114.554 0.028 0.000 2.864 8 T HA 0.426 4.777 4.350 0.001 0.000 0.289 8 T C 0.356 175.106 174.700 0.082 0.000 1.082 8 T CA -0.358 61.763 62.100 0.035 0.000 1.009 8 T CB 1.832 70.736 68.868 0.060 0.000 1.234 8 T HN 0.539 nan 8.240 nan 0.000 0.526 9 D N 0.106 120.537 120.400 0.051 0.000 2.221 9 D HA -0.071 4.570 4.640 0.001 0.000 0.204 9 D C 1.394 177.743 176.300 0.082 0.000 0.982 9 D CA 1.037 55.068 54.000 0.051 0.000 0.857 9 D CB -0.014 40.799 40.800 0.021 0.000 0.934 9 D HN 0.586 nan 8.370 nan 0.000 0.475 10 D N -0.648 119.795 120.400 0.073 0.000 2.213 10 D HA -0.031 4.609 4.640 0.001 0.000 0.205 10 D C 1.617 177.964 176.300 0.077 0.000 0.961 10 D CA 0.626 54.666 54.000 0.067 0.000 0.853 10 D CB 0.281 41.110 40.800 0.049 0.000 0.967 10 D HN 0.174 nan 8.370 nan 0.000 0.496 11 S N -0.938 114.811 115.700 0.082 0.000 2.556 11 S HA 0.044 4.514 4.470 0.001 0.000 0.216 11 S C 1.621 176.251 174.600 0.049 0.000 0.970 11 S CA -0.543 57.689 58.200 0.054 0.000 0.912 11 S CB -0.352 62.869 63.200 0.034 0.000 0.790 11 S HN 0.101 nan 8.310 nan 0.000 0.504 12 F N 4.577 124.504 119.950 -0.039 0.000 2.051 12 F HA -0.151 4.376 4.527 0.001 0.000 0.296 12 F C 2.287 178.039 175.800 -0.080 0.000 1.122 12 F CA 2.386 60.344 58.000 -0.070 0.000 1.201 12 F CB -0.330 38.652 39.000 -0.029 0.000 0.978 12 F HN 0.301 nan 8.300 nan 0.000 0.472 13 D N -0.874 119.633 120.400 0.177 0.000 2.133 13 D HA -0.253 4.388 4.640 0.001 0.000 0.195 13 D C 1.989 178.260 176.300 -0.049 0.000 0.997 13 D CA 2.261 56.307 54.000 0.078 0.000 0.840 13 D CB -1.447 39.419 40.800 0.110 0.000 0.947 13 D HN 0.475 nan 8.370 nan 0.000 0.452 14 T N -1.509 113.018 114.554 -0.046 0.000 2.894 14 T HA -0.081 4.270 4.350 0.001 0.000 0.258 14 T C 1.553 176.182 174.700 -0.118 0.000 1.043 14 T CA 0.954 63.016 62.100 -0.063 0.000 1.141 14 T CB -0.080 68.769 68.868 -0.031 0.000 0.873 14 T HN -0.120 nan 8.240 nan 0.000 0.449 15 D N 0.791 121.095 120.400 -0.161 0.000 2.234 15 D HA 0.080 4.720 4.640 0.001 0.000 0.205 15 D C 2.055 178.167 176.300 -0.313 0.000 0.962 15 D CA 0.587 54.468 54.000 -0.198 0.000 0.855 15 D CB 0.262 40.956 40.800 -0.177 0.000 0.951 15 D HN 0.402 nan 8.370 nan 0.000 0.500 16 V N 0.039 119.653 119.914 -0.501 0.000 2.854 16 V HA 0.046 4.167 4.120 0.001 0.000 0.236 16 V C 2.407 178.198 176.094 -0.505 0.000 1.157 16 V CA 0.136 62.029 62.300 -0.678 0.000 1.187 16 V CB -0.052 30.928 31.823 -1.405 0.000 0.949 16 V HN 0.053 nan 8.190 nan 0.000 0.488 17 L N 0.068 121.042 121.223 -0.415 0.000 2.141 17 L HA -0.058 4.283 4.340 0.001 0.000 0.209 17 L C 2.037 178.853 176.870 -0.091 0.000 1.094 17 L CA 1.587 56.319 54.840 -0.181 0.000 0.763 17 L CB -0.470 41.562 42.059 -0.045 0.000 0.908 17 L HN 0.327 nan 8.230 nan 0.000 0.437 18 K N -0.105 120.235 120.400 -0.100 0.000 2.358 18 K HA 0.272 4.592 4.320 0.001 0.000 0.197 18 K C 0.656 177.218 176.600 -0.062 0.000 1.025 18 K CA -0.232 56.021 56.287 -0.056 0.000 1.104 18 K CB 0.620 33.096 32.500 -0.041 0.000 0.855 18 K HN 0.122 nan 8.250 nan 0.000 0.531 19 A N 1.801 124.563 122.820 -0.096 0.000 2.425 19 A HA 0.040 4.361 4.320 0.001 0.000 0.242 19 A C -0.567 176.990 177.584 -0.045 0.000 1.077 19 A CA 0.034 52.022 52.037 -0.081 0.000 0.781 19 A CB 0.218 19.148 19.000 -0.117 0.000 1.020 19 A HN 0.156 nan 8.150 nan 0.000 0.494 20 D N 0.098 120.480 120.400 -0.030 0.000 2.472 20 D HA 0.534 5.175 4.640 0.001 0.000 0.234 20 D C 0.273 176.568 176.300 -0.007 0.000 1.088 20 D CA 1.288 55.280 54.000 -0.013 0.000 0.882 20 D CB 0.211 41.005 40.800 -0.010 0.000 1.037 20 D HN 1.037 nan 8.370 nan 0.000 0.520 21 G N 1.473 110.274 108.800 0.001 0.000 2.350 21 G HA2 0.441 4.401 3.960 0.001 0.000 0.282 21 G HA3 0.441 4.401 3.960 0.001 0.000 0.282 21 G C -1.314 173.598 174.900 0.019 0.000 1.314 21 G CA -0.351 44.754 45.100 0.009 0.000 0.915 21 G HN 0.576 nan 8.290 nan 0.000 0.499 22 A N -0.045 122.789 122.820 0.023 0.000 2.289 22 A HA 0.714 5.035 4.320 0.001 0.000 0.298 22 A C -0.135 177.467 177.584 0.031 0.000 1.208 22 A CA -0.349 51.709 52.037 0.034 0.000 0.845 22 A CB 0.165 19.181 19.000 0.026 0.000 1.125 22 A HN 0.928 nan 8.150 nan 0.000 0.517 23 I N 3.087 123.691 120.570 0.057 0.000 2.465 23 I HA 0.339 4.509 4.170 0.001 0.000 0.291 23 I C -0.772 175.404 176.117 0.099 0.000 1.014 23 I CA -0.741 60.585 61.300 0.042 0.000 1.093 23 I CB 1.372 39.362 38.000 -0.016 0.000 1.267 23 I HN 0.557 nan 8.210 nan 0.000 0.431 24 L N 7.818 129.074 121.223 0.054 0.000 2.280 24 L HA 0.526 4.867 4.340 0.001 0.000 0.287 24 L C -0.680 176.224 176.870 0.057 0.000 1.023 24 L CA -0.326 54.555 54.840 0.069 0.000 0.819 24 L CB 1.395 43.465 42.059 0.019 0.000 1.212 24 L HN 0.313 nan 8.230 nan 0.000 0.420 25 V N 4.053 124.043 119.914 0.127 0.000 2.370 25 V HA 0.355 4.476 4.120 0.001 0.000 0.279 25 V C -0.470 175.649 176.094 0.041 0.000 1.029 25 V CA -0.641 61.690 62.300 0.050 0.000 0.870 25 V CB 1.381 33.281 31.823 0.129 0.000 0.984 25 V HN 0.721 nan 8.190 nan 0.000 0.451 26 D N 4.141 124.511 120.400 -0.049 0.000 2.373 26 D HA 0.366 5.006 4.640 0.001 0.000 0.227 26 D C -0.882 175.447 176.300 0.049 0.000 1.091 26 D CA -0.320 53.698 54.000 0.030 0.000 0.840 26 D CB 0.639 41.417 40.800 -0.035 0.000 1.060 26 D HN 0.263 nan 8.370 nan 0.000 0.502 27 F N 5.422 125.457 119.950 0.142 0.000 2.371 27 F HA 0.396 4.923 4.527 0.001 0.000 0.363 27 F C 0.209 176.105 175.800 0.160 0.000 1.122 27 F CA -0.635 57.447 58.000 0.137 0.000 1.129 27 F CB 0.476 39.512 39.000 0.060 0.000 1.173 27 F HN 0.314 nan 8.300 nan 0.000 0.489 28 W N 2.235 123.526 121.300 -0.014 0.000 3.165 28 W HA 0.919 5.580 4.660 0.001 0.000 0.351 28 W C -1.864 174.501 176.519 -0.257 0.000 1.164 28 W CA -2.099 55.162 57.345 -0.139 0.000 1.074 28 W CB 1.288 30.663 29.460 -0.141 0.000 1.499 28 W HN 0.618 nan 8.180 nan 0.000 0.600 29 A N 0.340 122.790 122.820 -0.617 0.000 2.589 29 A HA 0.395 4.715 4.320 0.001 0.000 0.296 29 A C 0.537 177.686 177.584 -0.724 0.000 1.062 29 A CA -0.382 51.001 52.037 -1.089 0.000 0.686 29 A CB 1.697 19.776 19.000 -1.536 0.000 1.282 29 A HN 0.584 nan 8.150 nan 0.000 0.404 30 E N 1.038 120.881 120.200 -0.595 0.000 2.130 30 E HA -0.167 4.184 4.350 0.001 0.000 0.196 30 E C 1.494 178.075 176.600 -0.031 0.000 0.998 30 E CA 2.215 58.553 56.400 -0.104 0.000 0.806 30 E CB -0.048 29.639 29.700 -0.022 0.000 0.738 30 E HN 0.869 nan 8.360 nan 0.000 0.459 31 W N -0.510 120.814 121.300 0.040 0.000 3.047 31 W HA 0.136 4.796 4.660 0.001 0.000 0.250 31 W C 0.729 177.284 176.519 0.059 0.000 1.314 31 W CA -0.428 56.943 57.345 0.042 0.000 1.540 31 W CB -0.990 28.478 29.460 0.013 0.000 1.127 31 W HN -0.029 nan 8.180 nan 0.000 0.679 32 C N 4.197 123.434 119.300 -0.106 0.000 2.345 32 C HA 0.512 4.972 4.460 0.001 0.000 0.349 32 C C 2.181 177.217 174.990 0.076 0.000 1.130 32 C CA 0.448 59.467 59.018 0.001 0.000 1.574 32 C CB -0.733 26.818 27.740 -0.315 0.000 2.108 32 C HN 0.470 nan 8.230 nan 0.000 0.516 33 G N 6.613 115.491 108.800 0.130 0.000 2.545 33 G HA2 -0.148 3.813 3.960 0.001 0.000 0.217 33 G HA3 -0.148 3.813 3.960 0.001 0.000 0.217 33 G C -0.515 174.420 174.900 0.059 0.000 1.218 33 G CA 1.159 46.313 45.100 0.090 0.000 0.787 33 G HN 0.601 nan 8.290 nan 0.000 0.571 34 P HA -0.098 nan 4.420 nan 0.000 0.218 34 P C 1.831 179.144 177.300 0.021 0.000 1.146 34 P CA 1.164 64.284 63.100 0.035 0.000 0.820 34 P CB -0.139 31.586 31.700 0.041 0.000 0.778 35 C N -0.775 118.544 119.300 0.032 0.000 2.453 35 C HA -0.060 4.401 4.460 0.001 0.000 0.277 35 C C 2.374 177.356 174.990 -0.014 0.000 1.262 35 C CA 0.748 59.784 59.018 0.030 0.000 1.718 35 C CB -1.317 26.481 27.740 0.096 0.000 2.031 35 C HN 0.281 nan 8.230 nan 0.000 0.480 36 K N 0.301 120.705 120.400 0.006 0.000 2.360 36 K HA -0.105 4.216 4.320 0.001 0.000 0.201 36 K C 1.941 178.517 176.600 -0.039 0.000 1.046 36 K CA 0.932 57.202 56.287 -0.028 0.000 0.945 36 K CB -0.201 32.309 32.500 0.017 0.000 0.750 36 K HN 0.562 nan 8.250 nan 0.000 0.464 37 M N 0.836 120.423 119.600 -0.022 0.000 2.288 37 M HA -0.021 4.459 4.480 0.001 0.000 0.266 37 M C 1.777 178.054 176.300 -0.038 0.000 1.072 37 M CA 1.340 56.627 55.300 -0.022 0.000 1.132 37 M CB 0.247 32.844 32.600 -0.006 0.000 1.386 37 M HN 0.146 nan 8.290 nan 0.000 0.432 38 I N -3.018 117.522 120.570 -0.051 0.000 3.883 38 I HA 0.274 4.444 4.170 0.001 0.000 0.326 38 I C 1.908 177.968 176.117 -0.094 0.000 1.283 38 I CA 0.487 61.749 61.300 -0.063 0.000 1.161 38 I CB -0.570 37.393 38.000 -0.061 0.000 1.012 38 I HN 0.097 nan 8.210 nan 0.000 0.421 39 A N 2.667 125.411 122.820 -0.127 0.000 1.908 39 A HA -0.015 4.305 4.320 0.001 0.000 0.218 39 A C 0.176 177.680 177.584 -0.132 0.000 1.181 39 A CA 1.663 53.589 52.037 -0.184 0.000 0.627 39 A CB -1.802 17.045 19.000 -0.255 0.000 0.818 39 A HN 0.399 nan 8.150 nan 0.000 0.445 40 P HA -0.111 nan 4.420 nan 0.000 0.216 40 P C 1.328 178.597 177.300 -0.051 0.000 1.153 40 P CA 0.877 63.937 63.100 -0.066 0.000 0.848 40 P CB -0.137 31.535 31.700 -0.048 0.000 0.787 41 I N -1.669 118.873 120.570 -0.048 0.000 2.264 41 I HA -0.226 3.945 4.170 0.001 0.000 0.248 41 I C 1.900 177.998 176.117 -0.032 0.000 1.111 41 I CA 1.116 62.398 61.300 -0.031 0.000 1.382 41 I CB -0.605 37.376 38.000 -0.031 0.000 1.060 41 I HN -0.078 nan 8.210 nan 0.000 0.418 42 L N 0.351 121.538 121.223 -0.059 0.000 2.093 42 L HA -0.196 4.144 4.340 0.001 0.000 0.208 42 L C 2.020 178.863 176.870 -0.045 0.000 1.085 42 L CA 1.790 56.592 54.840 -0.062 0.000 0.755 42 L CB -0.977 41.022 42.059 -0.100 0.000 0.904 42 L HN 0.193 nan 8.230 nan 0.000 0.435 43 D N -0.382 119.986 120.400 -0.053 0.000 2.144 43 D HA -0.174 4.467 4.640 0.001 0.000 0.199 43 D C 2.086 178.380 176.300 -0.010 0.000 0.984 43 D CA 1.139 55.115 54.000 -0.039 0.000 0.834 43 D CB 0.060 40.830 40.800 -0.049 0.000 0.955 43 D HN 0.463 nan 8.370 nan 0.000 0.465 44 E N -0.025 120.174 120.200 -0.001 0.000 2.158 44 E HA -0.042 4.309 4.350 0.001 0.000 0.191 44 E C 2.043 178.680 176.600 0.062 0.000 0.982 44 E CA 0.116 56.529 56.400 0.021 0.000 0.823 44 E CB 0.240 29.950 29.700 0.018 0.000 0.766 44 E HN 0.185 nan 8.360 nan 0.000 0.468 45 I N 1.511 122.126 120.570 0.074 0.000 2.361 45 I HA -0.196 3.975 4.170 0.001 0.000 0.251 45 I C 2.434 178.661 176.117 0.183 0.000 1.133 45 I CA 0.963 62.358 61.300 0.159 0.000 1.413 45 I CB -1.140 36.889 38.000 0.048 0.000 1.073 45 I HN 0.025 nan 8.210 nan 0.000 0.424 46 A N 0.314 123.184 122.820 0.082 0.000 1.972 46 A HA -0.199 4.121 4.320 0.001 0.000 0.219 46 A C 1.964 179.595 177.584 0.078 0.000 1.169 46 A CA 1.720 53.799 52.037 0.069 0.000 0.635 46 A CB -0.410 18.602 19.000 0.021 0.000 0.810 46 A HN 0.376 nan 8.150 nan 0.000 0.446 47 D N -0.320 120.119 120.400 0.064 0.000 2.137 47 D HA -0.074 4.567 4.640 0.001 0.000 0.202 47 D C 1.738 178.053 176.300 0.025 0.000 0.970 47 D CA 1.220 55.241 54.000 0.035 0.000 0.837 47 D CB -0.341 40.469 40.800 0.016 0.000 0.981 47 D HN 0.649 nan 8.370 nan 0.000 0.475 48 E N -0.476 119.749 120.200 0.041 0.000 2.347 48 E HA -0.107 4.244 4.350 0.001 0.000 0.196 48 E C 0.302 176.748 176.600 -0.257 0.000 1.008 48 E CA 0.508 56.856 56.400 -0.088 0.000 0.852 48 E CB 0.107 29.757 29.700 -0.085 0.000 0.783 48 E HN 0.376 nan 8.360 nan 0.000 0.505 49 Y N 0.782 121.082 120.300 0.001 0.000 2.699 49 Y HA 0.181 4.731 4.550 0.001 0.000 0.282 49 Y C 0.065 175.964 175.900 -0.000 0.000 1.058 49 Y CA -0.514 57.587 58.100 0.003 0.000 1.194 49 Y CB 0.450 38.915 38.460 0.009 0.000 1.193 49 Y HN -0.094 nan 8.280 nan 0.000 0.562 50 Q N 0.600 120.446 119.800 0.076 0.000 2.293 50 Q HA 0.417 4.758 4.340 0.001 0.000 0.263 50 Q C 1.038 177.059 176.000 0.035 0.000 1.002 50 Q CA 1.043 56.876 55.803 0.049 0.000 0.910 50 Q CB 0.463 29.214 28.738 0.021 0.000 1.185 50 Q HN 0.776 nan 8.270 nan 0.000 0.401 51 G N 4.019 112.842 108.800 0.039 0.000 2.284 51 G HA2 -0.258 3.702 3.960 0.001 0.000 0.216 51 G HA3 -0.258 3.702 3.960 0.001 0.000 0.216 51 G C 0.417 175.341 174.900 0.040 0.000 1.009 51 G CA 0.271 45.388 45.100 0.028 0.000 0.625 51 G HN 0.667 nan 8.290 nan 0.000 0.501 52 K N -0.573 119.869 120.400 0.070 0.000 2.413 52 K HA 0.729 5.050 4.320 0.001 0.000 0.204 52 K C -0.042 176.616 176.600 0.096 0.000 1.041 52 K CA -0.155 56.182 56.287 0.083 0.000 1.082 52 K CB 1.311 33.874 32.500 0.105 0.000 0.871 52 K HN 0.682 nan 8.250 nan 0.000 0.535 53 L N 0.272 121.549 121.223 0.091 0.000 2.643 53 L HA 0.347 4.688 4.340 0.001 0.000 0.256 53 L C -2.056 174.839 176.870 0.042 0.000 0.931 53 L CA 0.006 54.883 54.840 0.062 0.000 0.895 53 L CB 2.461 44.556 42.059 0.060 0.000 1.430 53 L HN 0.052 nan 8.230 nan 0.000 0.419 54 T N 3.510 118.073 114.554 0.015 0.000 2.792 54 T HA 0.711 5.062 4.350 0.001 0.000 0.280 54 T C -0.878 173.815 174.700 -0.013 0.000 0.990 54 T CA -0.422 61.678 62.100 -0.001 0.000 0.960 54 T CB 1.640 70.498 68.868 -0.016 0.000 0.939 54 T HN 0.392 nan 8.240 nan 0.000 0.439 55 V N 2.681 122.585 119.914 -0.017 0.000 2.427 55 V HA 0.849 4.969 4.120 0.001 0.000 0.286 55 V C 0.204 176.272 176.094 -0.044 0.000 1.034 55 V CA -0.641 61.641 62.300 -0.031 0.000 0.893 55 V CB 1.154 32.957 31.823 -0.033 0.000 0.982 55 V HN 1.098 nan 8.190 nan 0.000 0.452 56 A N 5.180 127.965 122.820 -0.058 0.000 2.479 56 A HA 0.952 5.273 4.320 0.001 0.000 0.296 56 A C -0.790 176.741 177.584 -0.089 0.000 1.121 56 A CA -0.887 51.105 52.037 -0.075 0.000 0.743 56 A CB 1.896 20.832 19.000 -0.106 0.000 1.323 56 A HN 0.738 nan 8.150 nan 0.000 0.415 57 K N 0.352 120.700 120.400 -0.086 0.000 2.501 57 K HA 0.583 4.904 4.320 0.001 0.000 0.252 57 K C -1.933 174.647 176.600 -0.034 0.000 0.934 57 K CA -0.399 55.855 56.287 -0.055 0.000 0.797 57 K CB 2.668 35.119 32.500 -0.083 0.000 1.270 57 K HN 0.564 nan 8.250 nan 0.000 0.431 58 L N 2.621 123.826 121.223 -0.030 0.000 2.372 58 L HA 0.365 4.706 4.340 0.001 0.000 0.274 58 L C -0.866 175.918 176.870 -0.144 0.000 0.988 58 L CA -0.684 54.077 54.840 -0.132 0.000 0.833 58 L CB 1.340 43.217 42.059 -0.303 0.000 1.236 58 L HN 0.595 nan 8.230 nan 0.000 0.410 59 N N 5.283 123.808 118.700 -0.291 0.000 2.411 59 N HA 0.096 4.836 4.740 0.001 0.000 0.259 59 N C 1.173 176.444 175.510 -0.398 0.000 1.103 59 N CA -0.129 52.481 53.050 -0.734 0.000 0.954 59 N CB 1.078 39.168 38.487 -0.660 0.000 1.085 59 N HN 0.830 nan 8.380 nan 0.000 0.485 60 I N 0.632 120.992 120.570 -0.350 0.000 2.394 60 I HA -0.122 4.049 4.170 0.001 0.000 0.251 60 I C 0.868 176.927 176.117 -0.098 0.000 1.136 60 I CA 1.000 62.225 61.300 -0.125 0.000 1.425 60 I CB -0.035 37.951 38.000 -0.024 0.000 1.079 60 I HN 0.193 nan 8.210 nan 0.000 0.425 61 D N 1.505 121.812 120.400 -0.155 0.000 2.117 61 D HA -0.180 4.460 4.640 0.001 0.000 0.197 61 D C 2.353 178.620 176.300 -0.055 0.000 0.987 61 D CA 1.572 55.542 54.000 -0.050 0.000 0.829 61 D CB -0.222 40.552 40.800 -0.043 0.000 0.961 61 D HN 0.601 nan 8.370 nan 0.000 0.460 62 Q N -0.465 119.272 119.800 -0.107 0.000 2.331 62 Q HA 0.072 4.413 4.340 0.001 0.000 0.203 62 Q C -0.036 175.939 176.000 -0.041 0.000 0.944 62 Q CA 0.513 56.281 55.803 -0.060 0.000 0.892 62 Q CB 0.062 28.765 28.738 -0.058 0.000 0.983 62 Q HN 0.263 nan 8.270 nan 0.000 0.482 63 N N 1.488 120.152 118.700 -0.059 0.000 2.791 63 N HA 0.119 4.860 4.740 0.001 0.000 0.265 63 N C -2.427 173.073 175.510 -0.016 0.000 1.580 63 N CA -0.908 52.122 53.050 -0.032 0.000 0.809 63 N CB 1.279 39.742 38.487 -0.041 0.000 1.178 63 N HN 0.016 nan 8.380 nan 0.000 0.499 64 P HA 0.055 nan 4.420 nan 0.000 0.253 64 P C 0.740 178.044 177.300 0.008 0.000 1.281 64 P CA 0.429 63.535 63.100 0.010 0.000 0.792 64 P CB 0.360 32.067 31.700 0.012 0.000 1.193 65 G N -0.262 108.538 108.800 0.000 0.000 2.651 65 G HA2 -0.054 3.907 3.960 0.001 0.000 0.207 65 G HA3 -0.054 3.907 3.960 0.001 0.000 0.207 65 G C 1.345 176.233 174.900 -0.020 0.000 1.131 65 G CA 0.425 45.520 45.100 -0.010 0.000 0.816 65 G HN 0.133 nan 8.290 nan 0.000 0.534 66 T N 2.062 116.598 114.554 -0.031 0.000 2.737 66 T HA 0.025 4.375 4.350 0.001 0.000 0.265 66 T C 2.829 177.573 174.700 0.073 0.000 1.038 66 T CA 1.482 63.541 62.100 -0.068 0.000 1.144 66 T CB -0.369 68.328 68.868 -0.285 0.000 0.866 66 T HN 0.322 nan 8.240 nan 0.000 0.434 67 A N 2.343 125.235 122.820 0.121 0.000 1.884 67 A HA -0.108 4.213 4.320 0.001 0.000 0.219 67 A C 0.231 177.798 177.584 -0.029 0.000 1.197 67 A CA 1.713 53.761 52.037 0.018 0.000 0.637 67 A CB -1.755 17.253 19.000 0.014 0.000 0.827 67 A HN 0.381 nan 8.150 nan 0.000 0.450 68 P HA -0.157 nan 4.420 nan 0.000 0.215 68 P C 1.156 178.411 177.300 -0.075 0.000 1.153 68 P CA 1.589 64.663 63.100 -0.043 0.000 0.853 68 P CB -0.093 31.586 31.700 -0.034 0.000 0.788 69 K N -1.797 118.536 120.400 -0.112 0.000 2.281 69 K HA -0.134 4.187 4.320 0.001 0.000 0.203 69 K C 0.873 177.232 176.600 -0.401 0.000 1.046 69 K CA 1.184 57.318 56.287 -0.256 0.000 0.938 69 K CB -0.355 31.943 32.500 -0.336 0.000 0.737 69 K HN 0.304 nan 8.250 nan 0.000 0.458 70 Y N -0.069 120.200 120.300 -0.052 0.000 2.625 70 Y HA 0.188 4.738 4.550 0.001 0.000 0.285 70 Y C 1.129 176.971 175.900 -0.096 0.000 1.168 70 Y CA -0.136 57.937 58.100 -0.045 0.000 1.250 70 Y CB 0.689 39.137 38.460 -0.020 0.000 1.130 70 Y HN 0.136 nan 8.280 nan 0.000 0.526 71 G N 1.189 109.976 108.800 -0.021 0.000 2.269 71 G HA2 -0.341 3.619 3.960 0.001 0.000 0.277 71 G HA3 -0.341 3.619 3.960 0.001 0.000 0.277 71 G C 0.212 175.078 174.900 -0.056 0.000 1.008 71 G CA 0.125 45.204 45.100 -0.034 0.000 0.774 71 G HN 0.460 nan 8.290 nan 0.000 0.511 72 I N 0.358 120.867 120.570 -0.103 0.000 2.581 72 I HA 0.103 4.273 4.170 0.001 0.000 0.285 72 I C 1.611 177.674 176.117 -0.091 0.000 1.129 72 I CA -0.430 60.771 61.300 -0.165 0.000 1.397 72 I CB 0.611 38.390 38.000 -0.368 0.000 1.399 72 I HN 0.035 nan 8.210 nan 0.000 0.537 73 R N 4.806 125.270 120.500 -0.060 0.000 2.290 73 R HA 0.345 4.685 4.340 0.001 0.000 0.197 73 R C 0.569 176.868 176.300 -0.000 0.000 0.913 73 R CA -0.103 55.983 56.100 -0.025 0.000 1.040 73 R CB 0.342 30.632 30.300 -0.018 0.000 0.992 73 R HN 0.789 nan 8.270 nan 0.000 0.500 74 G N 0.792 109.589 108.800 -0.004 0.000 2.523 74 G HA2 0.490 4.451 3.960 0.001 0.000 0.291 74 G HA3 0.490 4.451 3.960 0.001 0.000 0.291 74 G C -1.306 173.615 174.900 0.036 0.000 1.450 74 G CA -0.818 44.306 45.100 0.041 0.000 0.790 74 G HN 0.072 nan 8.290 nan 0.000 0.496 75 I N -1.609 119.007 120.570 0.076 0.000 2.892 75 I HA 0.790 4.961 4.170 0.001 0.000 0.306 75 I C -2.412 173.743 176.117 0.063 0.000 1.078 75 I CA -2.705 58.633 61.300 0.063 0.000 1.032 75 I CB 2.591 40.615 38.000 0.039 0.000 1.229 75 I HN 0.359 nan 8.210 nan 0.000 0.435 76 P HA 0.210 nan 4.420 nan 0.000 0.274 76 P C -0.665 176.662 177.300 0.045 0.000 1.231 76 P CA 0.090 63.227 63.100 0.062 0.000 0.790 76 P CB 1.513 33.237 31.700 0.041 0.000 0.951 77 T N 1.840 116.445 114.554 0.084 0.000 3.032 77 T HA 0.534 4.884 4.350 0.001 0.000 0.312 77 T C -1.298 173.483 174.700 0.135 0.000 1.078 77 T CA -0.662 61.466 62.100 0.048 0.000 1.028 77 T CB 0.342 69.198 68.868 -0.021 0.000 1.091 77 T HN 0.200 nan 8.240 nan 0.000 0.457 78 L N 5.135 126.385 121.223 0.045 0.000 2.341 78 L HA 0.666 5.007 4.340 0.001 0.000 0.278 78 L C -0.672 176.242 176.870 0.072 0.000 1.005 78 L CA -0.986 53.899 54.840 0.074 0.000 0.818 78 L CB 1.811 43.834 42.059 -0.061 0.000 1.259 78 L HN 0.454 nan 8.230 nan 0.000 0.418 79 L N 4.289 125.606 121.223 0.157 0.000 2.341 79 L HA 0.468 4.809 4.340 0.001 0.000 0.278 79 L C -0.841 176.040 176.870 0.019 0.000 1.005 79 L CA -0.738 54.118 54.840 0.026 0.000 0.818 79 L CB 2.370 44.397 42.059 -0.053 0.000 1.259 79 L HN 0.392 nan 8.230 nan 0.000 0.418 80 L N 3.816 125.019 121.223 -0.034 0.000 2.264 80 L HA 0.487 4.827 4.340 0.001 0.000 0.287 80 L C -0.855 175.962 176.870 -0.088 0.000 1.039 80 L CA 0.189 55.044 54.840 0.024 0.000 0.829 80 L CB 0.334 42.443 42.059 0.082 0.000 1.211 80 L HN 0.190 nan 8.230 nan 0.000 0.427 81 F N 4.278 124.236 119.950 0.013 0.000 2.384 81 F HA 0.559 5.087 4.527 0.001 0.000 0.338 81 F C 0.356 176.152 175.800 -0.007 0.000 1.103 81 F CA -0.196 57.804 58.000 -0.000 0.000 1.157 81 F CB 1.266 40.242 39.000 -0.040 0.000 1.167 81 F HN 0.367 nan 8.300 nan 0.000 0.529 82 K N 2.365 122.875 120.400 0.183 0.000 2.565 82 K HA 0.341 4.661 4.320 0.001 0.000 0.249 82 K C -0.422 176.241 176.600 0.104 0.000 0.958 82 K CA -0.506 55.842 56.287 0.101 0.000 0.806 82 K CB 0.629 33.156 32.500 0.046 0.000 1.194 82 K HN 0.512 nan 8.250 nan 0.000 0.434 83 N N 2.824 121.571 118.700 0.078 0.000 2.708 83 N HA -0.213 4.528 4.740 0.001 0.000 0.251 83 N C 0.396 175.956 175.510 0.084 0.000 1.123 83 N CA 1.811 54.899 53.050 0.063 0.000 0.739 83 N CB -1.257 37.261 38.487 0.052 0.000 1.113 83 N HN 1.103 nan 8.380 nan 0.000 0.561 84 G N -1.112 107.760 108.800 0.120 0.000 2.144 84 G HA2 -0.246 3.715 3.960 0.001 0.000 0.218 84 G HA3 -0.246 3.715 3.960 0.001 0.000 0.218 84 G C -0.335 174.735 174.900 0.282 0.000 0.988 84 G CA 0.406 45.589 45.100 0.137 0.000 0.659 84 G HN 0.532 nan 8.290 nan 0.000 0.522 85 E N -1.022 119.380 120.200 0.337 0.000 2.366 85 E HA 0.484 4.835 4.350 0.001 0.000 0.278 85 E C -0.155 176.548 176.600 0.172 0.000 0.923 85 E CA -1.079 55.519 56.400 0.329 0.000 0.761 85 E CB 2.677 32.485 29.700 0.181 0.000 1.231 85 E HN 0.124 nan 8.360 nan 0.000 0.443 86 V N 2.327 122.220 119.914 -0.035 0.000 2.493 86 V HA -0.006 4.115 4.120 0.001 0.000 0.292 86 V C 0.809 176.826 176.094 -0.129 0.000 1.016 86 V CA 1.157 63.258 62.300 -0.331 0.000 1.097 86 V CB 0.553 32.198 31.823 -0.296 0.000 0.947 86 V HN 0.926 nan 8.190 nan 0.000 0.479 87 A N 4.358 127.103 122.820 -0.125 0.000 2.014 87 A HA 0.750 5.070 4.320 0.001 0.000 0.210 87 A C 0.960 178.502 177.584 -0.069 0.000 1.188 87 A CA 0.831 52.828 52.037 -0.066 0.000 0.731 87 A CB 0.258 19.229 19.000 -0.048 0.000 0.858 87 A HN 1.244 nan 8.150 nan 0.000 0.464 88 A N -1.716 121.071 122.820 -0.055 0.000 2.604 88 A HA 0.638 4.958 4.320 0.001 0.000 0.295 88 A C -0.684 176.994 177.584 0.156 0.000 1.067 88 A CA -0.237 51.819 52.037 0.030 0.000 0.683 88 A CB 0.707 19.652 19.000 -0.092 0.000 1.281 88 A HN 0.115 nan 8.150 nan 0.000 0.407 89 T N 0.955 115.636 114.554 0.212 0.000 2.893 89 T HA 0.743 5.094 4.350 0.001 0.000 0.291 89 T C -0.875 173.885 174.700 0.100 0.000 1.028 89 T CA -0.514 61.659 62.100 0.122 0.000 0.995 89 T CB 1.670 70.556 68.868 0.029 0.000 1.051 89 T HN 0.733 nan 8.240 nan 0.000 0.470 90 K N 1.937 122.284 120.400 -0.089 0.000 2.615 90 K HA 0.588 4.909 4.320 0.001 0.000 0.249 90 K C -1.857 174.652 176.600 -0.153 0.000 0.977 90 K CA -0.510 55.630 56.287 -0.244 0.000 0.833 90 K CB 1.115 33.169 32.500 -0.743 0.000 1.208 90 K HN 0.403 nan 8.250 nan 0.000 0.443 91 V N 3.320 123.176 119.914 -0.096 0.000 2.513 91 V HA 0.932 5.053 4.120 0.001 0.000 0.299 91 V C 0.469 176.531 176.094 -0.053 0.000 1.035 91 V CA 0.278 62.542 62.300 -0.059 0.000 0.889 91 V CB 0.935 32.738 31.823 -0.033 0.000 0.988 91 V HN 1.024 nan 8.190 nan 0.000 0.440 92 G N 3.289 112.069 108.800 -0.035 0.000 2.603 92 G HA2 0.367 4.328 3.960 0.001 0.000 0.686 92 G HA3 0.367 4.328 3.960 0.001 0.000 0.686 92 G C -0.281 174.597 174.900 -0.037 0.000 1.286 92 G CA -0.286 44.800 45.100 -0.024 0.000 0.871 92 G HN 1.482 nan 8.290 nan 0.000 0.568 93 A N -0.300 122.506 122.820 -0.023 0.000 2.332 93 A HA 0.946 5.267 4.320 0.001 0.000 0.258 93 A C 0.603 178.163 177.584 -0.040 0.000 1.087 93 A CA 0.719 52.739 52.037 -0.028 0.000 0.802 93 A CB 0.394 19.387 19.000 -0.011 0.000 1.042 93 A HN 2.343 nan 8.150 nan 0.000 0.489 94 L N -1.039 120.156 121.223 -0.046 0.000 2.622 94 L HA 0.733 5.074 4.340 0.001 0.000 0.258 94 L C -0.137 176.714 176.870 -0.032 0.000 0.996 94 L CA -0.718 54.095 54.840 -0.044 0.000 0.858 94 L CB 1.524 43.539 42.059 -0.073 0.000 1.449 94 L HN 0.777 nan 8.230 nan 0.000 0.411 95 S N 0.214 115.903 115.700 -0.018 0.000 2.641 95 S HA 0.316 4.787 4.470 0.001 0.000 0.261 95 S C 0.848 175.446 174.600 -0.004 0.000 1.257 95 S CA -0.512 57.683 58.200 -0.008 0.000 0.983 95 S CB 1.061 64.262 63.200 0.001 0.000 0.990 95 S HN 0.808 nan 8.310 nan 0.000 0.572 96 K N 0.838 121.242 120.400 0.006 0.000 2.032 96 K HA -0.080 4.240 4.320 0.001 0.000 0.209 96 K C 2.236 178.857 176.600 0.035 0.000 1.048 96 K CA 1.809 58.107 56.287 0.019 0.000 0.927 96 K CB -1.416 31.097 32.500 0.022 0.000 0.712 96 K HN 0.836 nan 8.250 nan 0.000 0.441 97 G N 1.115 109.934 108.800 0.032 0.000 2.446 97 G HA2 -0.286 3.674 3.960 0.001 0.000 0.217 97 G HA3 -0.286 3.674 3.960 0.001 0.000 0.217 97 G C 1.489 176.420 174.900 0.051 0.000 1.168 97 G CA 0.727 45.853 45.100 0.043 0.000 0.771 97 G HN 0.457 nan 8.290 nan 0.000 0.551 98 Q N -0.605 119.216 119.800 0.035 0.000 2.181 98 Q HA -0.061 4.279 4.340 0.001 0.000 0.205 98 Q C 2.477 178.509 176.000 0.055 0.000 0.980 98 Q CA 0.959 56.786 55.803 0.040 0.000 0.862 98 Q CB -0.253 28.491 28.738 0.010 0.000 0.905 98 Q HN 0.414 nan 8.270 nan 0.000 0.429 99 L N 1.279 122.517 121.223 0.026 0.000 2.072 99 L HA -0.138 4.203 4.340 0.001 0.000 0.205 99 L C 1.867 178.791 176.870 0.090 0.000 1.079 99 L CA 1.794 56.646 54.840 0.020 0.000 0.752 99 L CB -0.282 41.761 42.059 -0.025 0.000 0.906 99 L HN -0.003 nan 8.230 nan 0.000 0.436 100 K N -0.350 120.111 120.400 0.102 0.000 2.026 100 K HA -0.191 4.130 4.320 0.001 0.000 0.208 100 K C 1.908 178.600 176.600 0.153 0.000 1.048 100 K CA 1.865 58.249 56.287 0.161 0.000 0.929 100 K CB -0.230 32.383 32.500 0.188 0.000 0.713 100 K HN 0.478 nan 8.250 nan 0.000 0.439 101 E N 0.368 120.645 120.200 0.128 0.000 2.077 101 E HA -0.195 4.155 4.350 0.001 0.000 0.193 101 E C 1.877 178.550 176.600 0.123 0.000 0.989 101 E CA 1.143 57.608 56.400 0.108 0.000 0.800 101 E CB -0.247 29.508 29.700 0.091 0.000 0.746 101 E HN 0.235 nan 8.360 nan 0.000 0.452 102 F N 1.166 121.112 119.950 -0.007 0.000 2.126 102 F HA -0.219 4.309 4.527 0.001 0.000 0.299 102 F C 1.935 177.711 175.800 -0.040 0.000 1.096 102 F CA 1.017 59.003 58.000 -0.023 0.000 1.255 102 F CB -0.020 38.960 39.000 -0.033 0.000 0.997 102 F HN -0.043 nan 8.300 nan 0.000 0.479 103 L N 0.662 121.973 121.223 0.147 0.000 2.027 103 L HA -0.203 4.137 4.340 0.001 0.000 0.206 103 L C 2.164 179.007 176.870 -0.045 0.000 1.074 103 L CA 1.788 56.605 54.840 -0.038 0.000 0.745 103 L CB -1.186 40.726 42.059 -0.245 0.000 0.898 103 L HN 0.117 nan 8.230 nan 0.000 0.433 104 D N -0.540 119.894 120.400 0.057 0.000 2.123 104 D HA -0.178 4.462 4.640 0.001 0.000 0.196 104 D C 2.135 178.433 176.300 -0.003 0.000 0.992 104 D CA 1.545 55.594 54.000 0.083 0.000 0.833 104 D CB -0.039 40.823 40.800 0.103 0.000 0.954 104 D HN 0.371 nan 8.370 nan 0.000 0.455 105 A N 0.772 123.558 122.820 -0.057 0.000 1.968 105 A HA -0.107 4.214 4.320 0.001 0.000 0.217 105 A C 1.786 179.278 177.584 -0.153 0.000 1.169 105 A CA 1.013 52.992 52.037 -0.097 0.000 0.638 105 A CB -0.098 18.836 19.000 -0.109 0.000 0.812 105 A HN 0.113 nan 8.150 nan 0.000 0.446 106 N N -0.740 117.816 118.700 -0.241 0.000 2.236 106 N HA 0.219 4.960 4.740 0.001 0.000 0.196 106 N C 0.972 176.397 175.510 -0.142 0.000 1.114 106 N CA 0.163 53.065 53.050 -0.247 0.000 0.859 106 N CB 0.541 38.762 38.487 -0.443 0.000 0.982 106 N HN 0.424 nan 8.380 nan 0.000 0.493 107 L N 0.026 121.197 121.223 -0.086 0.000 2.513 107 L HA 0.283 4.623 4.340 0.001 0.000 0.222 107 L C 1.174 178.037 176.870 -0.011 0.000 1.096 107 L CA -0.033 54.789 54.840 -0.029 0.000 0.857 107 L CB 0.057 42.129 42.059 0.023 0.000 1.026 107 L HN -0.013 nan 8.230 nan 0.000 0.469 108 A N 0.000 122.809 122.820 -0.019 0.000 2.254 108 A HA 0.000 4.321 4.320 0.001 0.000 0.244 108 A CA 0.000 52.031 52.037 -0.010 0.000 0.836 108 A CB 0.000 18.994 19.000 -0.011 0.000 0.831 108 A HN 0.000 nan 8.150 nan 0.000 0.486