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 2fch_1_B DATA FIRST_RESID 2 DATA SEQUENCE DKIIHLTDDS FDTDVLKADG AILVDFWAEW CGPCKMIAPI LDEIADEYQG DATA SEQUENCE KLTVAKLNID QNPGTAPKYG IRSIPTLLLF KNGEVAATKV GALSKGQLKE DATA SEQUENCE FLDANL 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 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.290 176.300 -0.016 0.000 2.045 2 D CA 0.000 53.989 54.000 -0.018 0.000 0.868 2 D CB 0.000 40.788 40.800 -0.021 0.000 0.688 3 K N 2.118 122.507 120.400 -0.018 0.000 2.459 3 K HA 0.256 4.576 4.320 -0.000 0.000 0.193 3 K C 0.473 177.060 176.600 -0.022 0.000 1.030 3 K CA 0.352 56.630 56.287 -0.016 0.000 1.026 3 K CB 0.229 32.723 32.500 -0.010 0.000 0.809 3 K HN 0.429 nan 8.250 nan 0.000 0.504 4 I N 2.895 123.448 120.570 -0.029 0.000 2.325 4 I HA 0.074 4.244 4.170 -0.000 0.000 0.291 4 I C 0.059 176.164 176.117 -0.020 0.000 1.019 4 I CA -0.805 60.471 61.300 -0.040 0.000 1.302 4 I CB 0.809 38.767 38.000 -0.069 0.000 1.401 4 I HN -0.095 nan 8.210 nan 0.000 0.485 5 I N 5.875 126.428 120.570 -0.028 0.000 2.618 5 I HA -0.047 4.123 4.170 -0.000 0.000 0.284 5 I C 0.668 176.796 176.117 0.019 0.000 1.146 5 I CA 0.292 61.586 61.300 -0.011 0.000 1.425 5 I CB -0.263 37.704 38.000 -0.055 0.000 1.383 5 I HN 0.572 nan 8.210 nan 0.000 0.562 6 H N 7.429 126.487 119.070 -0.021 0.000 2.705 6 H HA 0.392 4.948 4.556 -0.000 0.000 0.291 6 H C -0.872 174.463 175.328 0.011 0.000 1.085 6 H CA -0.476 55.579 56.048 0.012 0.000 1.357 6 H CB 0.700 30.480 29.762 0.031 0.000 1.419 6 H HN 0.460 nan 8.280 nan 0.000 0.462 7 L N 4.190 125.226 121.223 -0.312 0.000 2.399 7 L HA 0.320 4.660 4.340 -0.000 0.000 0.265 7 L C 0.906 177.652 176.870 -0.207 0.000 1.089 7 L CA -0.575 54.163 54.840 -0.170 0.000 0.802 7 L CB 1.622 43.636 42.059 -0.075 0.000 1.180 7 L HN 0.671 nan 8.230 nan 0.000 0.454 8 T N -4.279 110.271 114.554 -0.007 0.000 2.901 8 T HA 0.259 4.609 4.350 -0.000 0.000 0.293 8 T C 0.352 175.108 174.700 0.092 0.000 1.084 8 T CA -0.793 61.327 62.100 0.033 0.000 1.008 8 T CB 1.778 70.696 68.868 0.085 0.000 1.170 8 T HN 0.444 nan 8.240 nan 0.000 0.509 9 D N 0.629 121.066 120.400 0.061 0.000 2.149 9 D HA -0.134 4.506 4.640 -0.000 0.000 0.194 9 D C 1.484 177.844 176.300 0.099 0.000 1.001 9 D CA 1.576 55.612 54.000 0.059 0.000 0.849 9 D CB -0.040 40.779 40.800 0.032 0.000 0.939 9 D HN 0.636 nan 8.370 nan 0.000 0.449 10 D N -0.597 119.854 120.400 0.085 0.000 2.213 10 D HA -0.050 4.590 4.640 -0.000 0.000 0.205 10 D C 1.962 178.315 176.300 0.089 0.000 0.961 10 D CA 0.837 54.885 54.000 0.080 0.000 0.853 10 D CB -0.006 40.829 40.800 0.058 0.000 0.967 10 D HN 0.237 nan 8.370 nan 0.000 0.496 11 S N -0.235 115.520 115.700 0.092 0.000 2.558 11 S HA -0.040 4.430 4.470 -0.000 0.000 0.217 11 S C 1.772 176.406 174.600 0.058 0.000 0.975 11 S CA -0.372 57.865 58.200 0.062 0.000 0.912 11 S CB -0.512 62.715 63.200 0.045 0.000 0.776 11 S HN 0.081 nan 8.310 nan 0.000 0.526 12 F N 3.148 123.078 119.950 -0.033 0.000 2.192 12 F HA -0.136 4.391 4.527 -0.000 0.000 0.301 12 F C 2.033 177.795 175.800 -0.063 0.000 1.079 12 F CA 1.874 59.838 58.000 -0.060 0.000 1.303 12 F CB -0.360 38.630 39.000 -0.017 0.000 1.024 12 F HN 0.267 nan 8.300 nan 0.000 0.494 13 D N -0.781 119.694 120.400 0.125 0.000 2.077 13 D HA -0.152 4.488 4.640 -0.000 0.000 0.196 13 D C 2.154 178.430 176.300 -0.041 0.000 0.986 13 D CA 2.170 56.210 54.000 0.068 0.000 0.829 13 D CB -0.530 40.326 40.800 0.094 0.000 0.983 13 D HN 0.225 nan 8.370 nan 0.000 0.453 14 T N 0.355 114.887 114.554 -0.036 0.000 2.684 14 T HA -0.138 4.211 4.350 -0.000 0.000 0.267 14 T C 1.306 175.935 174.700 -0.118 0.000 1.036 14 T CA 1.582 63.648 62.100 -0.057 0.000 1.148 14 T CB -0.372 68.476 68.868 -0.032 0.000 0.863 14 T HN 0.150 nan 8.240 nan 0.000 0.436 15 D N 0.025 120.322 120.400 -0.172 0.000 2.183 15 D HA 0.025 4.665 4.640 -0.000 0.000 0.203 15 D C 2.048 178.139 176.300 -0.348 0.000 0.969 15 D CA 0.593 54.456 54.000 -0.228 0.000 0.842 15 D CB 0.053 40.718 40.800 -0.226 0.000 0.957 15 D HN 0.263 nan 8.370 nan 0.000 0.484 16 V N -0.205 119.394 119.914 -0.525 0.000 2.948 16 V HA 0.065 4.184 4.120 -0.000 0.000 0.234 16 V C 2.295 178.118 176.094 -0.451 0.000 1.205 16 V CA 0.140 62.023 62.300 -0.693 0.000 1.234 16 V CB 0.045 31.006 31.823 -1.436 0.000 1.020 16 V HN 0.045 nan 8.190 nan 0.000 0.491 17 L N 0.013 121.038 121.223 -0.329 0.000 2.217 17 L HA -0.022 4.318 4.340 -0.000 0.000 0.211 17 L C 1.894 178.739 176.870 -0.042 0.000 1.107 17 L CA 1.410 56.194 54.840 -0.094 0.000 0.783 17 L CB -0.389 41.696 42.059 0.043 0.000 0.919 17 L HN 0.284 nan 8.230 nan 0.000 0.442 18 K N 0.029 120.387 120.400 -0.070 0.000 2.397 18 K HA 0.290 4.610 4.320 -0.000 0.000 0.202 18 K C 0.416 176.986 176.600 -0.049 0.000 1.022 18 K CA -0.279 55.985 56.287 -0.039 0.000 1.141 18 K CB 0.652 33.134 32.500 -0.030 0.000 0.857 18 K HN 0.127 nan 8.250 nan 0.000 0.514 19 A N 1.331 124.105 122.820 -0.076 0.000 2.293 19 A HA 0.260 4.580 4.320 -0.000 0.000 0.302 19 A C -0.557 177.009 177.584 -0.031 0.000 1.119 19 A CA -0.587 51.411 52.037 -0.066 0.000 0.823 19 A CB 0.536 19.473 19.000 -0.105 0.000 1.097 19 A HN 0.046 nan 8.150 nan 0.000 0.491 20 D N 0.161 120.548 120.400 -0.022 0.000 2.193 20 D HA 0.540 5.180 4.640 -0.000 0.000 0.249 20 D C 0.695 176.993 176.300 -0.004 0.000 1.034 20 D CA 1.343 55.340 54.000 -0.006 0.000 0.902 20 D CB 1.518 42.315 40.800 -0.004 0.000 1.182 20 D HN 1.186 nan 8.370 nan 0.000 0.436 21 G N 0.271 109.075 108.800 0.007 0.000 2.829 21 G HA2 0.129 4.089 3.960 -0.000 0.000 0.628 21 G HA3 0.129 4.089 3.960 -0.000 0.000 0.628 21 G C -0.202 174.708 174.900 0.016 0.000 1.412 21 G CA -0.407 44.699 45.100 0.010 0.000 0.864 21 G HN 0.716 nan 8.290 nan 0.000 0.544 22 A N -0.267 122.564 122.820 0.018 0.000 2.450 22 A HA 0.650 4.970 4.320 -0.000 0.000 0.255 22 A C 0.489 178.087 177.584 0.024 0.000 1.096 22 A CA 0.301 52.353 52.037 0.025 0.000 0.778 22 A CB 0.071 19.077 19.000 0.010 0.000 1.031 22 A HN 1.218 nan 8.150 nan 0.000 0.494 23 I N 3.041 123.644 120.570 0.056 0.000 2.468 23 I HA 0.205 4.375 4.170 -0.000 0.000 0.285 23 I C -0.947 175.237 176.117 0.112 0.000 1.039 23 I CA -0.639 60.684 61.300 0.038 0.000 1.074 23 I CB 1.813 39.786 38.000 -0.044 0.000 1.228 23 I HN 0.571 nan 8.210 nan 0.000 0.436 24 L N 8.528 129.791 121.223 0.066 0.000 2.265 24 L HA 0.486 4.826 4.340 -0.000 0.000 0.288 24 L C -0.636 176.287 176.870 0.087 0.000 1.058 24 L CA -0.113 54.790 54.840 0.105 0.000 0.809 24 L CB 1.302 43.397 42.059 0.060 0.000 1.179 24 L HN 0.305 nan 8.230 nan 0.000 0.429 25 V N 4.316 124.333 119.914 0.171 0.000 2.357 25 V HA 0.328 4.448 4.120 -0.000 0.000 0.284 25 V C -0.604 175.569 176.094 0.131 0.000 1.018 25 V CA -0.705 61.663 62.300 0.114 0.000 0.841 25 V CB 1.425 33.381 31.823 0.221 0.000 0.991 25 V HN 0.744 nan 8.190 nan 0.000 0.437 26 D N 4.021 124.426 120.400 0.008 0.000 2.317 26 D HA 0.386 5.026 4.640 -0.000 0.000 0.234 26 D C -0.844 175.493 176.300 0.062 0.000 1.112 26 D CA -0.159 53.874 54.000 0.056 0.000 0.840 26 D CB 0.648 41.421 40.800 -0.046 0.000 1.078 26 D HN 0.294 nan 8.370 nan 0.000 0.486 27 F N 5.303 125.331 119.950 0.130 0.000 2.405 27 F HA 0.439 4.966 4.527 -0.000 0.000 0.355 27 F C 0.107 176.014 175.800 0.179 0.000 1.121 27 F CA -0.519 57.571 58.000 0.149 0.000 1.112 27 F CB 0.685 39.733 39.000 0.079 0.000 1.126 27 F HN 0.352 nan 8.300 nan 0.000 0.481 28 W N 2.966 124.269 121.300 0.004 0.000 3.018 28 W HA 0.880 5.541 4.660 0.000 0.000 0.352 28 W C -2.079 174.311 176.519 -0.214 0.000 1.230 28 W CA -1.750 55.521 57.345 -0.124 0.000 1.162 28 W CB 1.217 30.603 29.460 -0.123 0.000 1.483 28 W HN 0.698 nan 8.180 nan 0.000 0.584 29 A N 0.455 122.815 122.820 -0.766 0.000 2.608 29 A HA 0.392 4.712 4.320 -0.000 0.000 0.292 29 A C 0.439 177.467 177.584 -0.927 0.000 1.066 29 A CA -0.342 50.961 52.037 -1.224 0.000 0.676 29 A CB 1.542 19.860 19.000 -1.137 0.000 1.277 29 A HN 0.615 nan 8.150 nan 0.000 0.413 30 E N 0.777 120.536 120.200 -0.734 0.000 2.160 30 E HA -0.142 4.208 4.350 -0.000 0.000 0.195 30 E C 1.410 177.952 176.600 -0.097 0.000 0.991 30 E CA 1.994 58.261 56.400 -0.222 0.000 0.810 30 E CB -0.036 29.621 29.700 -0.073 0.000 0.742 30 E HN 0.842 nan 8.360 nan 0.000 0.466 31 W N -0.401 120.885 121.300 -0.024 0.000 3.077 31 W HA 0.121 4.781 4.660 0.000 0.000 0.245 31 W C 0.594 177.132 176.519 0.031 0.000 1.316 31 W CA -0.455 56.893 57.345 0.005 0.000 1.537 31 W CB -0.974 28.477 29.460 -0.015 0.000 1.131 31 W HN -0.055 nan 8.180 nan 0.000 0.695 32 C N 3.772 122.883 119.300 -0.315 0.000 2.200 32 C HA 0.573 5.033 4.460 -0.000 0.000 0.328 32 C C 2.103 177.081 174.990 -0.019 0.000 1.148 32 C CA 0.384 59.265 59.018 -0.229 0.000 1.624 32 C CB -0.339 27.062 27.740 -0.564 0.000 2.167 32 C HN 0.457 nan 8.230 nan 0.000 0.484 33 G N 6.415 115.254 108.800 0.064 0.000 2.453 33 G HA2 -0.090 3.870 3.960 -0.000 0.000 0.215 33 G HA3 -0.090 3.870 3.960 -0.000 0.000 0.215 33 G C -0.568 174.355 174.900 0.040 0.000 1.201 33 G CA 0.982 46.119 45.100 0.061 0.000 0.784 33 G HN 0.604 nan 8.290 nan 0.000 0.545 34 P HA -0.072 nan 4.420 nan 0.000 0.217 34 P C 1.876 179.184 177.300 0.013 0.000 1.148 34 P CA 1.070 64.183 63.100 0.021 0.000 0.828 34 P CB -0.170 31.544 31.700 0.024 0.000 0.783 35 C N -0.368 118.944 119.300 0.020 0.000 2.432 35 C HA -0.112 4.348 4.460 -0.000 0.000 0.277 35 C C 2.455 177.457 174.990 0.019 0.000 1.249 35 C CA 0.913 59.956 59.018 0.042 0.000 1.725 35 C CB -1.395 26.408 27.740 0.106 0.000 2.028 35 C HN 0.300 nan 8.230 nan 0.000 0.477 36 K N 0.072 120.497 120.400 0.041 0.000 2.155 36 K HA -0.032 4.288 4.320 -0.000 0.000 0.203 36 K C 2.081 178.670 176.600 -0.017 0.000 1.052 36 K CA 0.978 57.273 56.287 0.012 0.000 0.948 36 K CB -0.173 32.361 32.500 0.056 0.000 0.728 36 K HN 0.401 nan 8.250 nan 0.000 0.448 37 M N 0.831 120.428 119.600 -0.005 0.000 2.213 37 M HA -0.096 4.384 4.480 -0.000 0.000 0.263 37 M C 2.224 178.507 176.300 -0.028 0.000 1.062 37 M CA 1.475 56.769 55.300 -0.011 0.000 1.105 37 M CB -0.563 32.037 32.600 0.000 0.000 1.385 37 M HN 0.242 nan 8.290 nan 0.000 0.417 38 I N -3.122 117.424 120.570 -0.039 0.000 3.419 38 I HA 0.146 4.316 4.170 -0.000 0.000 0.286 38 I C 2.247 178.315 176.117 -0.082 0.000 1.268 38 I CA 0.548 61.817 61.300 -0.052 0.000 1.414 38 I CB -0.648 37.324 38.000 -0.048 0.000 1.074 38 I HN 0.001 nan 8.210 nan 0.000 0.457 39 A N 2.723 125.474 122.820 -0.116 0.000 1.892 39 A HA -0.087 4.233 4.320 -0.000 0.000 0.218 39 A C 0.286 177.798 177.584 -0.120 0.000 1.188 39 A CA 2.045 53.980 52.037 -0.170 0.000 0.631 39 A CB -2.015 16.844 19.000 -0.235 0.000 0.822 39 A HN 0.412 nan 8.150 nan 0.000 0.447 40 P HA -0.112 nan 4.420 nan 0.000 0.216 40 P C 1.366 178.640 177.300 -0.044 0.000 1.153 40 P CA 0.916 63.982 63.100 -0.057 0.000 0.848 40 P CB -0.148 31.529 31.700 -0.039 0.000 0.787 41 I N -1.133 119.413 120.570 -0.041 0.000 2.163 41 I HA -0.253 3.917 4.170 -0.000 0.000 0.243 41 I C 2.354 178.452 176.117 -0.031 0.000 1.085 41 I CA 1.427 62.711 61.300 -0.027 0.000 1.347 41 I CB -0.757 37.228 38.000 -0.024 0.000 1.044 41 I HN -0.130 nan 8.210 nan 0.000 0.408 42 L N 0.110 121.298 121.223 -0.057 0.000 2.081 42 L HA -0.278 4.062 4.340 -0.000 0.000 0.212 42 L C 2.200 179.038 176.870 -0.052 0.000 1.080 42 L CA 1.288 56.088 54.840 -0.065 0.000 0.754 42 L CB -0.807 41.188 42.059 -0.107 0.000 0.893 42 L HN 0.321 nan 8.230 nan 0.000 0.433 43 D N 0.056 120.421 120.400 -0.057 0.000 2.097 43 D HA -0.188 4.452 4.640 -0.000 0.000 0.195 43 D C 2.102 178.396 176.300 -0.011 0.000 0.989 43 D CA 1.271 55.246 54.000 -0.041 0.000 0.827 43 D CB -0.081 40.690 40.800 -0.048 0.000 0.966 43 D HN 0.397 nan 8.370 nan 0.000 0.456 44 E N 0.211 120.410 120.200 -0.002 0.000 2.058 44 E HA -0.149 4.200 4.350 -0.000 0.000 0.194 44 E C 2.238 178.874 176.600 0.061 0.000 0.997 44 E CA 0.474 56.887 56.400 0.022 0.000 0.801 44 E CB 0.049 29.762 29.700 0.022 0.000 0.746 44 E HN 0.203 nan 8.360 nan 0.000 0.450 45 I N 1.010 121.618 120.570 0.063 0.000 2.226 45 I HA -0.259 3.911 4.170 -0.000 0.000 0.245 45 I C 2.460 178.663 176.117 0.142 0.000 1.100 45 I CA 1.227 62.597 61.300 0.118 0.000 1.374 45 I CB -1.304 36.698 38.000 0.003 0.000 1.057 45 I HN 0.070 nan 8.210 nan 0.000 0.413 46 A N 0.675 123.530 122.820 0.058 0.000 1.883 46 A HA -0.234 4.086 4.320 -0.000 0.000 0.217 46 A C 1.999 179.623 177.584 0.067 0.000 1.186 46 A CA 2.106 54.173 52.037 0.050 0.000 0.624 46 A CB -0.651 18.351 19.000 0.004 0.000 0.822 46 A HN 0.356 nan 8.150 nan 0.000 0.444 47 D N -0.684 119.746 120.400 0.050 0.000 2.084 47 D HA -0.152 4.488 4.640 -0.000 0.000 0.194 47 D C 1.910 178.237 176.300 0.045 0.000 0.990 47 D CA 1.529 55.550 54.000 0.034 0.000 0.826 47 D CB -0.499 40.311 40.800 0.018 0.000 0.971 47 D HN 0.670 nan 8.370 nan 0.000 0.453 48 E N -0.905 119.339 120.200 0.075 0.000 2.118 48 E HA -0.189 4.161 4.350 -0.000 0.000 0.195 48 E C 0.827 177.396 176.600 -0.051 0.000 0.992 48 E CA 0.870 57.287 56.400 0.027 0.000 0.804 48 E CB 0.026 29.774 29.700 0.080 0.000 0.741 48 E HN 0.361 nan 8.360 nan 0.000 0.458 49 Y N 0.910 121.206 120.300 -0.007 0.000 2.555 49 Y HA 0.102 4.651 4.550 -0.000 0.000 0.259 49 Y C 0.250 176.143 175.900 -0.011 0.000 1.179 49 Y CA -0.349 57.746 58.100 -0.008 0.000 1.230 49 Y CB 0.185 38.643 38.460 -0.004 0.000 1.146 49 Y HN 0.060 nan 8.280 nan 0.000 0.526 50 Q N -0.222 119.630 119.800 0.086 0.000 2.349 50 Q HA 0.251 4.591 4.340 -0.000 0.000 0.287 50 Q C 1.223 177.239 176.000 0.027 0.000 1.044 50 Q CA 0.893 56.725 55.803 0.048 0.000 0.918 50 Q CB 0.719 29.471 28.738 0.023 0.000 1.242 50 Q HN 0.526 nan 8.270 nan 0.000 0.405 51 G N 1.226 110.041 108.800 0.024 0.000 2.267 51 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.257 51 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.257 51 G C 0.892 175.807 174.900 0.025 0.000 0.998 51 G CA 0.442 45.551 45.100 0.014 0.000 0.620 51 G HN 0.508 nan 8.290 nan 0.000 0.529 52 K N -1.595 118.837 120.400 0.053 0.000 2.399 52 K HA 0.680 5.000 4.320 -0.000 0.000 0.196 52 K C 0.127 176.777 176.600 0.084 0.000 1.103 52 K CA 0.958 57.290 56.287 0.076 0.000 0.986 52 K CB 0.764 33.336 32.500 0.120 0.000 0.952 52 K HN 0.938 nan 8.250 nan 0.000 0.541 53 L N -0.077 121.197 121.223 0.085 0.000 2.545 53 L HA 0.453 4.793 4.340 -0.000 0.000 0.258 53 L C -1.510 175.379 176.870 0.032 0.000 0.942 53 L CA -0.072 54.801 54.840 0.055 0.000 0.855 53 L CB 2.411 44.503 42.059 0.056 0.000 1.374 53 L HN -0.020 nan 8.230 nan 0.000 0.411 54 T N 3.254 117.810 114.554 0.004 0.000 2.779 54 T HA 0.654 5.004 4.350 -0.000 0.000 0.280 54 T C -0.667 174.019 174.700 -0.024 0.000 0.987 54 T CA -0.405 61.686 62.100 -0.014 0.000 0.966 54 T CB 1.502 70.350 68.868 -0.034 0.000 0.933 54 T HN 0.350 nan 8.240 nan 0.000 0.442 55 V N 2.610 122.507 119.914 -0.029 0.000 2.481 55 V HA 0.854 4.974 4.120 -0.000 0.000 0.286 55 V C 0.214 176.270 176.094 -0.062 0.000 1.042 55 V CA -0.594 61.682 62.300 -0.041 0.000 0.928 55 V CB 1.180 32.977 31.823 -0.044 0.000 0.986 55 V HN 1.116 nan 8.190 nan 0.000 0.462 56 A N 4.818 127.592 122.820 -0.076 0.000 2.556 56 A HA 0.855 5.175 4.320 -0.000 0.000 0.294 56 A C -0.917 176.596 177.584 -0.118 0.000 1.091 56 A CA -0.893 51.083 52.037 -0.101 0.000 0.704 56 A CB 1.864 20.782 19.000 -0.135 0.000 1.300 56 A HN 0.716 nan 8.150 nan 0.000 0.406 57 K N 0.191 120.518 120.400 -0.122 0.000 2.316 57 K HA 0.670 4.990 4.320 -0.000 0.000 0.251 57 K C -1.772 174.773 176.600 -0.093 0.000 0.934 57 K CA -0.518 55.711 56.287 -0.097 0.000 0.802 57 K CB 2.536 34.960 32.500 -0.127 0.000 1.171 57 K HN 0.544 nan 8.250 nan 0.000 0.426 58 L N 2.686 123.849 121.223 -0.100 0.000 2.376 58 L HA 0.349 4.689 4.340 -0.000 0.000 0.275 58 L C -0.991 175.842 176.870 -0.061 0.000 0.987 58 L CA -0.599 54.131 54.840 -0.182 0.000 0.828 58 L CB 1.373 43.141 42.059 -0.485 0.000 1.249 58 L HN 0.545 nan 8.230 nan 0.000 0.409 59 N N 5.256 123.865 118.700 -0.151 0.000 2.406 59 N HA 0.127 4.866 4.740 -0.000 0.000 0.251 59 N C 0.943 176.312 175.510 -0.235 0.000 1.069 59 N CA -0.260 52.519 53.050 -0.453 0.000 0.947 59 N CB 1.050 39.270 38.487 -0.446 0.000 1.111 59 N HN 0.809 nan 8.380 nan 0.000 0.497 60 I N 0.067 120.527 120.570 -0.184 0.000 3.291 60 I HA 0.037 4.207 4.170 -0.000 0.000 0.279 60 I C 0.452 176.576 176.117 0.011 0.000 1.294 60 I CA 0.590 61.886 61.300 -0.007 0.000 1.428 60 I CB 0.108 38.167 38.000 0.099 0.000 1.070 60 I HN 0.149 nan 8.210 nan 0.000 0.478 61 D N 1.044 121.418 120.400 -0.043 0.000 2.162 61 D HA -0.089 4.551 4.640 -0.000 0.000 0.205 61 D C 2.192 178.489 176.300 -0.004 0.000 0.964 61 D CA 1.001 55.013 54.000 0.021 0.000 0.847 61 D CB -0.138 40.683 40.800 0.035 0.000 0.988 61 D HN 0.400 nan 8.370 nan 0.000 0.480 62 Q N 0.169 119.944 119.800 -0.042 0.000 2.311 62 Q HA 0.063 4.403 4.340 -0.000 0.000 0.203 62 Q C -0.058 175.946 176.000 0.006 0.000 0.954 62 Q CA 0.678 56.477 55.803 -0.007 0.000 0.885 62 Q CB 0.354 29.097 28.738 0.008 0.000 0.963 62 Q HN 0.285 nan 8.270 nan 0.000 0.471 63 N N 0.784 119.479 118.700 -0.008 0.000 2.750 63 N HA 0.148 4.888 4.740 -0.000 0.000 0.253 63 N C -2.267 173.256 175.510 0.022 0.000 1.408 63 N CA -0.961 52.092 53.050 0.005 0.000 0.780 63 N CB 1.619 40.099 38.487 -0.012 0.000 1.191 63 N HN 0.012 nan 8.380 nan 0.000 0.511 64 P HA -0.005 nan 4.420 nan 0.000 0.229 64 P C 1.209 178.528 177.300 0.031 0.000 1.160 64 P CA 0.716 63.836 63.100 0.034 0.000 0.777 64 P CB 0.448 32.163 31.700 0.025 0.000 0.814 65 G N -0.450 108.363 108.800 0.022 0.000 2.492 65 G HA2 -0.074 3.886 3.960 -0.000 0.000 0.214 65 G HA3 -0.074 3.886 3.960 -0.000 0.000 0.214 65 G C 1.384 176.284 174.900 0.000 0.000 1.147 65 G CA 0.654 45.758 45.100 0.008 0.000 0.809 65 G HN 0.166 nan 8.290 nan 0.000 0.533 66 T N 1.659 116.218 114.554 0.009 0.000 2.809 66 T HA 0.135 4.485 4.350 -0.000 0.000 0.260 66 T C 2.864 177.633 174.700 0.116 0.000 1.039 66 T CA 1.220 63.316 62.100 -0.007 0.000 1.141 66 T CB -0.321 68.443 68.868 -0.173 0.000 0.869 66 T HN 0.293 nan 8.240 nan 0.000 0.437 67 A N 2.365 125.288 122.820 0.173 0.000 1.892 67 A HA -0.054 4.266 4.320 -0.000 0.000 0.218 67 A C 0.076 177.628 177.584 -0.055 0.000 1.188 67 A CA 1.454 53.486 52.037 -0.009 0.000 0.631 67 A CB -1.691 17.308 19.000 -0.000 0.000 0.822 67 A HN 0.378 nan 8.150 nan 0.000 0.447 68 P HA -0.114 nan 4.420 nan 0.000 0.222 68 P C 0.921 178.170 177.300 -0.084 0.000 1.147 68 P CA 1.207 64.279 63.100 -0.048 0.000 0.790 68 P CB -0.076 31.604 31.700 -0.032 0.000 0.780 69 K N -1.737 118.593 120.400 -0.117 0.000 2.362 69 K HA -0.089 4.231 4.320 -0.000 0.000 0.200 69 K C 0.735 177.042 176.600 -0.487 0.000 1.046 69 K CA 1.095 57.206 56.287 -0.293 0.000 0.952 69 K CB -0.258 32.018 32.500 -0.373 0.000 0.753 69 K HN 0.308 nan 8.250 nan 0.000 0.466 70 Y N -0.253 119.998 120.300 -0.082 0.000 2.636 70 Y HA 0.217 4.767 4.550 0.000 0.000 0.260 70 Y C 0.977 176.811 175.900 -0.110 0.000 1.177 70 Y CA -0.231 57.822 58.100 -0.079 0.000 1.209 70 Y CB 0.993 39.404 38.460 -0.081 0.000 1.166 70 Y HN 0.104 nan 8.280 nan 0.000 0.531 71 G N 1.544 110.326 108.800 -0.030 0.000 2.305 71 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.287 71 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.287 71 G C -0.054 174.812 174.900 -0.056 0.000 1.036 71 G CA 0.014 45.090 45.100 -0.040 0.000 0.887 71 G HN 0.403 nan 8.290 nan 0.000 0.505 72 I N -0.162 120.349 120.570 -0.098 0.000 2.416 72 I HA 0.273 4.443 4.170 -0.000 0.000 0.288 72 I C 1.617 177.689 176.117 -0.075 0.000 1.051 72 I CA -0.630 60.585 61.300 -0.142 0.000 1.375 72 I CB 0.866 38.675 38.000 -0.319 0.000 1.407 72 I HN 0.088 nan 8.210 nan 0.000 0.516 73 R N 3.325 123.798 120.500 -0.046 0.000 2.287 73 R HA 0.213 4.553 4.340 -0.000 0.000 0.197 73 R C 0.186 176.496 176.300 0.016 0.000 0.900 73 R CA 0.296 56.388 56.100 -0.013 0.000 1.052 73 R CB 0.377 30.670 30.300 -0.012 0.000 1.117 73 R HN 0.715 nan 8.270 nan 0.000 0.568 74 S N 0.526 116.236 115.700 0.016 0.000 2.579 74 S HA 0.657 5.126 4.470 -0.000 0.000 0.272 74 S C -0.252 174.377 174.600 0.049 0.000 1.141 74 S CA -1.042 57.192 58.200 0.056 0.000 0.843 74 S CB 1.956 65.188 63.200 0.054 0.000 1.122 74 S HN 0.208 nan 8.310 nan 0.000 0.468 75 I N -1.232 119.386 120.570 0.080 0.000 2.693 75 I HA 0.732 4.902 4.170 -0.000 0.000 0.303 75 I C -2.725 173.415 176.117 0.038 0.000 1.025 75 I CA -2.831 58.503 61.300 0.056 0.000 1.086 75 I CB 1.815 39.835 38.000 0.034 0.000 1.268 75 I HN 0.412 nan 8.210 nan 0.000 0.440 76 P HA 0.221 nan 4.420 nan 0.000 0.271 76 P C -0.732 176.593 177.300 0.043 0.000 1.218 76 P CA 0.021 63.155 63.100 0.057 0.000 0.780 76 P CB 1.022 32.743 31.700 0.035 0.000 0.901 77 T N 2.544 117.149 114.554 0.086 0.000 2.928 77 T HA 0.435 4.785 4.350 -0.000 0.000 0.296 77 T C -0.216 174.558 174.700 0.123 0.000 1.000 77 T CA -0.465 61.659 62.100 0.040 0.000 0.989 77 T CB 0.611 69.458 68.868 -0.035 0.000 1.005 77 T HN 0.179 nan 8.240 nan 0.000 0.442 78 L N 3.502 124.737 121.223 0.021 0.000 2.289 78 L HA 0.622 4.962 4.340 -0.000 0.000 0.285 78 L C -0.891 176.029 176.870 0.084 0.000 1.049 78 L CA -1.023 53.852 54.840 0.058 0.000 0.804 78 L CB 0.959 42.971 42.059 -0.078 0.000 1.195 78 L HN 0.305 nan 8.230 nan 0.000 0.428 79 L N 4.118 125.471 121.223 0.218 0.000 2.333 79 L HA 0.461 4.800 4.340 -0.000 0.000 0.280 79 L C -0.633 176.354 176.870 0.194 0.000 1.004 79 L CA -0.245 54.690 54.840 0.158 0.000 0.820 79 L CB 1.745 43.937 42.059 0.220 0.000 1.247 79 L HN 0.374 nan 8.230 nan 0.000 0.416 80 L N 4.699 125.986 121.223 0.105 0.000 2.277 80 L HA 0.544 4.884 4.340 -0.000 0.000 0.284 80 L C -1.097 175.725 176.870 -0.081 0.000 1.028 80 L CA 0.202 55.099 54.840 0.094 0.000 0.835 80 L CB 0.196 42.287 42.059 0.054 0.000 1.215 80 L HN 0.284 nan 8.230 nan 0.000 0.425 81 F N 4.329 124.287 119.950 0.012 0.000 2.404 81 F HA 0.480 5.007 4.527 -0.000 0.000 0.345 81 F C 0.493 176.283 175.800 -0.017 0.000 1.110 81 F CA -0.413 57.587 58.000 -0.000 0.000 1.130 81 F CB 1.095 40.082 39.000 -0.021 0.000 1.129 81 F HN 0.274 nan 8.300 nan 0.000 0.500 82 K N 2.888 123.368 120.400 0.132 0.000 2.413 82 K HA 0.206 4.526 4.320 -0.000 0.000 0.257 82 K C -0.407 176.247 176.600 0.091 0.000 0.946 82 K CA -0.795 55.539 56.287 0.079 0.000 0.823 82 K CB 1.212 33.725 32.500 0.023 0.000 1.109 82 K HN 0.613 nan 8.250 nan 0.000 0.427 83 N N 1.942 120.687 118.700 0.074 0.000 2.725 83 N HA -0.216 4.523 4.740 -0.000 0.000 0.251 83 N C 0.461 176.027 175.510 0.095 0.000 1.031 83 N CA 1.271 54.359 53.050 0.062 0.000 0.720 83 N CB -0.649 37.864 38.487 0.043 0.000 0.930 83 N HN 1.170 nan 8.380 nan 0.000 0.543 84 G N -0.524 108.358 108.800 0.136 0.000 2.162 84 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.260 84 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.260 84 G C -0.248 174.850 174.900 0.330 0.000 0.976 84 G CA 0.845 46.053 45.100 0.179 0.000 0.655 84 G HN 0.620 nan 8.290 nan 0.000 0.533 85 E N -0.534 119.858 120.200 0.319 0.000 2.272 85 E HA 0.515 4.865 4.350 -0.000 0.000 0.269 85 E C -0.100 176.516 176.600 0.027 0.000 0.877 85 E CA -1.143 55.388 56.400 0.218 0.000 0.755 85 E CB 2.757 32.523 29.700 0.110 0.000 1.192 85 E HN 0.071 nan 8.360 nan 0.000 0.422 86 V N 2.480 122.268 119.914 -0.211 0.000 2.540 86 V HA -0.006 4.114 4.120 -0.000 0.000 0.297 86 V C 0.886 176.862 176.094 -0.196 0.000 1.024 86 V CA 0.966 62.972 62.300 -0.490 0.000 1.105 86 V CB 0.728 32.311 31.823 -0.400 0.000 0.938 86 V HN 0.969 nan 8.190 nan 0.000 0.482 87 A N 4.298 127.013 122.820 -0.174 0.000 1.942 87 A HA 0.756 5.076 4.320 -0.000 0.000 0.209 87 A C 0.931 178.481 177.584 -0.057 0.000 1.214 87 A CA 0.882 52.865 52.037 -0.089 0.000 0.686 87 A CB 0.192 19.140 19.000 -0.088 0.000 0.871 87 A HN 1.342 nan 8.150 nan 0.000 0.460 88 A N -1.553 121.250 122.820 -0.029 0.000 2.597 88 A HA 0.612 4.932 4.320 -0.000 0.000 0.292 88 A C -0.457 177.256 177.584 0.215 0.000 1.057 88 A CA 0.229 52.324 52.037 0.096 0.000 0.674 88 A CB 0.341 19.399 19.000 0.097 0.000 1.278 88 A HN 1.074 nan 8.150 nan 0.000 0.416 89 T N -0.782 113.891 114.554 0.198 0.000 2.903 89 T HA 0.813 5.163 4.350 -0.000 0.000 0.299 89 T C -1.040 173.585 174.700 -0.125 0.000 1.093 89 T CA -0.736 61.400 62.100 0.060 0.000 1.002 89 T CB 1.832 70.692 68.868 -0.014 0.000 1.127 89 T HN 0.670 nan 8.240 nan 0.000 0.488 90 K N 1.501 121.703 120.400 -0.330 0.000 2.427 90 K HA 0.658 4.978 4.320 -0.000 0.000 0.252 90 K C -1.423 175.051 176.600 -0.209 0.000 0.931 90 K CA -0.930 55.137 56.287 -0.367 0.000 0.793 90 K CB 2.818 34.903 32.500 -0.693 0.000 1.211 90 K HN 0.518 nan 8.250 nan 0.000 0.426 91 V N 1.889 121.721 119.914 -0.137 0.000 2.459 91 V HA 0.681 4.801 4.120 -0.000 0.000 0.295 91 V C 0.386 176.440 176.094 -0.065 0.000 1.029 91 V CA -0.140 62.112 62.300 -0.080 0.000 0.874 91 V CB 0.968 32.759 31.823 -0.054 0.000 0.985 91 V HN 1.060 nan 8.190 nan 0.000 0.438 92 G N 3.630 112.405 108.800 -0.042 0.000 2.756 92 G HA2 0.291 4.250 3.960 -0.000 0.000 0.678 92 G HA3 0.291 4.250 3.960 -0.000 0.000 0.678 92 G C -0.029 174.849 174.900 -0.037 0.000 1.349 92 G CA -0.306 44.778 45.100 -0.026 0.000 0.847 92 G HN 1.626 nan 8.290 nan 0.000 0.548 93 A N -0.285 122.522 122.820 -0.021 0.000 2.466 93 A HA 0.746 5.066 4.320 -0.000 0.000 0.238 93 A C 0.755 178.318 177.584 -0.035 0.000 1.074 93 A CA 1.182 53.205 52.037 -0.024 0.000 0.774 93 A CB 0.037 19.031 19.000 -0.009 0.000 1.015 93 A HN 2.374 nan 8.150 nan 0.000 0.498 94 L N -0.846 120.355 121.223 -0.036 0.000 2.622 94 L HA 0.752 5.091 4.340 -0.000 0.000 0.258 94 L C -0.228 176.628 176.870 -0.023 0.000 0.996 94 L CA -0.634 54.184 54.840 -0.036 0.000 0.858 94 L CB 1.568 43.590 42.059 -0.061 0.000 1.449 94 L HN 0.788 nan 8.230 nan 0.000 0.411 95 S N -0.105 115.588 115.700 -0.012 0.000 2.669 95 S HA 0.303 4.773 4.470 -0.000 0.000 0.270 95 S C 0.750 175.353 174.600 0.004 0.000 1.225 95 S CA -0.230 57.968 58.200 -0.002 0.000 0.991 95 S CB 1.661 64.863 63.200 0.004 0.000 0.987 95 S HN 0.926 nan 8.310 nan 0.000 0.552 96 K N 0.780 121.186 120.400 0.011 0.000 2.063 96 K HA -0.123 4.197 4.320 -0.000 0.000 0.208 96 K C 2.101 178.724 176.600 0.039 0.000 1.048 96 K CA 1.588 57.889 56.287 0.024 0.000 0.928 96 K CB -1.225 31.291 32.500 0.028 0.000 0.713 96 K HN 0.846 nan 8.250 nan 0.000 0.442 97 G N 0.676 109.497 108.800 0.034 0.000 2.440 97 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.218 97 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.218 97 G C 1.306 176.234 174.900 0.048 0.000 1.154 97 G CA 0.704 45.828 45.100 0.041 0.000 0.767 97 G HN 0.430 nan 8.290 nan 0.000 0.552 98 Q N -0.828 118.994 119.800 0.036 0.000 2.172 98 Q HA 0.072 4.412 4.340 -0.000 0.000 0.200 98 Q C 2.434 178.475 176.000 0.068 0.000 0.964 98 Q CA 0.616 56.444 55.803 0.040 0.000 0.855 98 Q CB -0.171 28.573 28.738 0.010 0.000 0.918 98 Q HN 0.397 nan 8.270 nan 0.000 0.444 99 L N 0.788 122.042 121.223 0.052 0.000 2.056 99 L HA -0.163 4.177 4.340 -0.000 0.000 0.207 99 L C 2.150 179.076 176.870 0.094 0.000 1.078 99 L CA 1.775 56.659 54.840 0.074 0.000 0.749 99 L CB -0.497 41.573 42.059 0.018 0.000 0.901 99 L HN -0.155 nan 8.230 nan 0.000 0.433 100 K N -0.546 119.904 120.400 0.082 0.000 2.044 100 K HA -0.251 4.069 4.320 -0.000 0.000 0.210 100 K C 2.098 178.767 176.600 0.115 0.000 1.049 100 K CA 1.682 58.043 56.287 0.124 0.000 0.927 100 K CB -0.658 31.933 32.500 0.151 0.000 0.713 100 K HN 0.624 nan 8.250 nan 0.000 0.443 101 E N -1.005 119.258 120.200 0.106 0.000 2.051 101 E HA -0.178 4.172 4.350 -0.000 0.000 0.192 101 E C 1.924 178.591 176.600 0.111 0.000 0.991 101 E CA 1.488 57.946 56.400 0.096 0.000 0.799 101 E CB -0.245 29.506 29.700 0.086 0.000 0.748 101 E HN 0.408 nan 8.360 nan 0.000 0.449 102 F N 1.419 121.359 119.950 -0.016 0.000 2.043 102 F HA -0.260 4.267 4.527 -0.000 0.000 0.297 102 F C 1.910 177.686 175.800 -0.040 0.000 1.121 102 F CA 1.662 59.644 58.000 -0.030 0.000 1.199 102 F CB -0.489 38.486 39.000 -0.042 0.000 0.968 102 F HN -0.006 nan 8.300 nan 0.000 0.478 103 L N -0.087 121.043 121.223 -0.156 0.000 1.994 103 L HA -0.239 4.101 4.340 -0.000 0.000 0.208 103 L C 2.263 179.042 176.870 -0.151 0.000 1.071 103 L CA 1.658 56.323 54.840 -0.291 0.000 0.745 103 L CB -0.964 40.877 42.059 -0.364 0.000 0.892 103 L HN 0.092 nan 8.230 nan 0.000 0.431 104 D N 0.343 120.737 120.400 -0.010 0.000 2.182 104 D HA -0.161 4.479 4.640 -0.000 0.000 0.201 104 D C 2.129 178.415 176.300 -0.022 0.000 0.986 104 D CA 1.462 55.486 54.000 0.039 0.000 0.847 104 D CB -0.094 40.754 40.800 0.079 0.000 0.942 104 D HN 0.329 nan 8.370 nan 0.000 0.467 105 A N 0.172 122.956 122.820 -0.060 0.000 2.168 105 A HA -0.078 4.242 4.320 -0.000 0.000 0.215 105 A C 1.685 179.200 177.584 -0.115 0.000 1.152 105 A CA 0.900 52.896 52.037 -0.069 0.000 0.716 105 A CB -0.021 18.948 19.000 -0.051 0.000 0.794 105 A HN 0.131 nan 8.150 nan 0.000 0.465 106 N N -1.428 117.167 118.700 -0.176 0.000 2.193 106 N HA 0.260 5.000 4.740 -0.000 0.000 0.210 106 N C 0.134 175.566 175.510 -0.130 0.000 1.215 106 N CA 0.056 52.988 53.050 -0.197 0.000 0.901 106 N CB 0.580 38.843 38.487 -0.373 0.000 1.060 106 N HN 0.330 nan 8.380 nan 0.000 0.508 107 L N 0.000 121.170 121.223 -0.088 0.000 2.949 107 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 107 L CA 0.000 54.821 54.840 -0.031 0.000 0.813 107 L CB 0.000 42.070 42.059 0.019 0.000 0.961 107 L HN 0.000 nan 8.230 nan 0.000 0.502