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 3ms0_1_S DATA FIRST_RESID 4 DATA SEQUENCE SLKKGVFVDD HLLEKVLELN AKGEKRLIKT WSRRSTIVPE MVGHTIAVYN DATA SEQUENCE GKQHVPVYIT ENMVGHKLGE FAPTRTYR 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 4 S HA 0.000 nan 4.470 nan 0.000 0.000 4 S C 0.000 174.673 174.600 0.122 0.000 0.000 4 S CA 0.000 58.221 58.200 0.035 0.000 0.000 4 S CB 0.000 63.223 63.200 0.039 0.000 0.000 5 L N 3.378 124.642 121.223 0.069 0.000 3.671 5 L HA -0.149 4.191 4.340 -0.000 0.000 0.609 5 L C 1.361 178.323 176.870 0.154 0.000 1.251 5 L CA 0.985 55.909 54.840 0.141 0.000 0.934 5 L CB -0.772 41.468 42.059 0.301 0.000 1.496 5 L HN 0.614 nan 8.230 nan 0.000 0.854 6 K N 0.634 121.085 120.400 0.084 0.000 2.167 6 K HA -0.092 4.228 4.320 -0.000 0.000 0.203 6 K C 0.643 177.271 176.600 0.046 0.000 1.052 6 K CA 0.751 57.074 56.287 0.059 0.000 0.956 6 K CB 0.132 32.654 32.500 0.037 0.000 0.735 6 K HN 0.309 nan 8.250 nan 0.000 0.451 7 K N 1.752 122.179 120.400 0.045 0.000 2.220 7 K HA 0.312 4.632 4.320 -0.000 0.000 0.283 7 K C -0.486 176.141 176.600 0.045 0.000 1.098 7 K CA 0.753 57.061 56.287 0.035 0.000 0.928 7 K CB 0.292 32.808 32.500 0.027 0.000 1.214 7 K HN 0.532 nan 8.250 nan 0.000 0.442 8 G N 1.682 110.503 108.800 0.035 0.000 3.038 8 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.241 8 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.241 8 G C -0.131 174.801 174.900 0.053 0.000 0.968 8 G CA -0.604 44.516 45.100 0.033 0.000 0.949 8 G HN 0.368 nan 8.290 nan 0.000 0.394 9 V N 3.869 123.788 119.914 0.008 0.000 2.584 9 V HA 0.286 4.406 4.120 -0.000 0.000 0.303 9 V C 1.435 177.497 176.094 -0.053 0.000 1.035 9 V CA 0.745 63.015 62.300 -0.050 0.000 1.172 9 V CB -0.627 31.100 31.823 -0.159 0.000 0.896 9 V HN 0.974 nan 8.190 nan 0.000 0.486 10 F N 4.702 124.649 119.950 -0.004 0.000 2.506 10 F HA 0.667 5.194 4.527 -0.000 0.000 0.351 10 F C -0.015 175.782 175.800 -0.004 0.000 1.136 10 F CA -0.601 57.398 58.000 -0.001 0.000 1.298 10 F CB 0.481 39.483 39.000 0.004 0.000 1.145 10 F HN 0.369 nan 8.300 nan 0.000 0.593 11 V N 1.204 121.180 119.914 0.103 0.000 3.045 11 V HA 0.164 4.284 4.120 -0.000 0.000 0.261 11 V C -1.636 174.472 176.094 0.024 0.000 1.836 11 V CA -0.964 61.344 62.300 0.014 0.000 0.950 11 V CB 1.917 33.683 31.823 -0.094 0.000 1.363 11 V HN 0.928 nan 8.190 nan 0.000 0.454 12 D N 2.390 122.772 120.400 -0.029 0.000 2.313 12 D HA 0.323 4.963 4.640 -0.000 0.000 0.247 12 D C 0.703 176.933 176.300 -0.117 0.000 1.094 12 D CA 0.445 54.404 54.000 -0.068 0.000 0.925 12 D CB 1.473 42.165 40.800 -0.180 0.000 1.188 12 D HN 0.764 nan 8.370 nan 0.000 0.430 13 D N 0.717 121.102 120.400 -0.025 0.000 2.103 13 D HA -0.219 4.421 4.640 -0.000 0.000 0.199 13 D C 1.514 177.805 176.300 -0.015 0.000 0.978 13 D CA 1.213 55.213 54.000 0.000 0.000 0.829 13 D CB -0.532 40.303 40.800 0.058 0.000 0.981 13 D HN 0.655 nan 8.370 nan 0.000 0.464 14 H N 0.717 119.802 119.070 0.025 0.000 2.489 14 H HA -0.014 4.542 4.556 -0.000 0.000 0.293 14 H C 2.169 177.510 175.328 0.021 0.000 1.066 14 H CA 0.223 56.286 56.048 0.024 0.000 1.305 14 H CB -0.316 29.468 29.762 0.037 0.000 1.386 14 H HN 0.090 nan 8.280 nan 0.000 0.551 15 L N 0.410 121.345 121.223 -0.481 0.000 1.976 15 L HA -0.147 4.193 4.340 -0.000 0.000 0.209 15 L C 2.665 179.450 176.870 -0.141 0.000 1.071 15 L CA 0.972 55.641 54.840 -0.284 0.000 0.746 15 L CB -0.841 41.046 42.059 -0.287 0.000 0.890 15 L HN 0.267 nan 8.230 nan 0.000 0.432 16 L N -0.121 121.031 121.223 -0.119 0.000 2.046 16 L HA -0.185 4.155 4.340 -0.000 0.000 0.208 16 L C 2.595 179.432 176.870 -0.054 0.000 1.077 16 L CA 1.456 56.249 54.840 -0.078 0.000 0.747 16 L CB -0.889 41.134 42.059 -0.060 0.000 0.896 16 L HN 0.343 nan 8.230 nan 0.000 0.432 17 E N -0.036 120.146 120.200 -0.029 0.000 2.038 17 E HA -0.316 4.034 4.350 -0.000 0.000 0.195 17 E C 2.195 178.790 176.600 -0.009 0.000 1.000 17 E CA 1.480 57.878 56.400 -0.004 0.000 0.803 17 E CB 0.031 29.749 29.700 0.030 0.000 0.750 17 E HN 0.189 nan 8.360 nan 0.000 0.448 18 K N 0.309 120.708 120.400 -0.001 0.000 2.147 18 K HA -0.077 4.243 4.320 -0.000 0.000 0.205 18 K C 1.871 178.434 176.600 -0.062 0.000 1.049 18 K CA 1.092 57.375 56.287 -0.008 0.000 0.936 18 K CB -0.443 32.072 32.500 0.026 0.000 0.722 18 K HN 0.153 nan 8.250 nan 0.000 0.446 19 V N 0.349 120.203 119.914 -0.100 0.000 2.951 19 V HA 0.002 4.122 4.120 -0.000 0.000 0.255 19 V C 1.804 177.818 176.094 -0.134 0.000 1.088 19 V CA 0.856 63.046 62.300 -0.183 0.000 1.109 19 V CB -0.156 31.537 31.823 -0.217 0.000 0.724 19 V HN 0.321 nan 8.190 nan 0.000 0.471 20 L N 0.459 121.638 121.223 -0.074 0.000 2.109 20 L HA -0.136 4.204 4.340 -0.000 0.000 0.207 20 L C 2.627 179.480 176.870 -0.027 0.000 1.086 20 L CA 2.078 56.892 54.840 -0.042 0.000 0.760 20 L CB -0.496 41.547 42.059 -0.027 0.000 0.910 20 L HN 0.558 nan 8.230 nan 0.000 0.437 21 E N -0.195 119.989 120.200 -0.026 0.000 2.268 21 E HA -0.194 4.156 4.350 -0.000 0.000 0.195 21 E C 2.135 178.730 176.600 -0.008 0.000 0.995 21 E CA 0.673 57.066 56.400 -0.011 0.000 0.836 21 E CB -0.104 29.592 29.700 -0.006 0.000 0.763 21 E HN 0.341 nan 8.360 nan 0.000 0.491 22 L N 1.121 122.326 121.223 -0.031 0.000 2.156 22 L HA -0.046 4.294 4.340 -0.000 0.000 0.208 22 L C 1.131 178.033 176.870 0.053 0.000 1.095 22 L CA 1.395 56.230 54.840 -0.008 0.000 0.770 22 L CB -0.848 41.138 42.059 -0.122 0.000 0.914 22 L HN 0.228 nan 8.230 nan 0.000 0.439 23 N N -0.262 118.455 118.700 0.029 0.000 2.392 23 N HA 0.044 4.784 4.740 -0.000 0.000 0.177 23 N C 1.706 177.234 175.510 0.029 0.000 1.066 23 N CA 0.744 53.825 53.050 0.053 0.000 0.895 23 N CB 0.084 38.599 38.487 0.046 0.000 0.988 23 N HN 0.153 nan 8.380 nan 0.000 0.457 24 A N 0.056 122.886 122.820 0.016 0.000 2.168 24 A HA 0.024 4.344 4.320 -0.000 0.000 0.215 24 A C 1.745 179.338 177.584 0.015 0.000 1.152 24 A CA 1.227 53.271 52.037 0.012 0.000 0.716 24 A CB -0.045 18.959 19.000 0.006 0.000 0.794 24 A HN 0.221 nan 8.150 nan 0.000 0.465 25 K N -3.061 117.352 120.400 0.021 0.000 2.612 25 K HA 0.246 4.566 4.320 -0.000 0.000 0.199 25 K C 0.478 177.095 176.600 0.028 0.000 1.520 25 K CA 0.666 56.965 56.287 0.021 0.000 1.039 25 K CB 0.272 32.782 32.500 0.017 0.000 1.286 25 K HN 0.836 nan 8.250 nan 0.000 0.622 26 G N 2.766 111.591 108.800 0.042 0.000 2.326 26 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.286 26 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.286 26 G C -0.240 174.694 174.900 0.056 0.000 1.096 26 G CA 0.639 45.772 45.100 0.055 0.000 1.003 26 G HN 0.354 nan 8.290 nan 0.000 0.503 27 E N -0.024 120.216 120.200 0.066 0.000 4.068 27 E HA 0.461 4.811 4.350 -0.000 0.000 0.355 27 E C 1.898 178.545 176.600 0.078 0.000 1.511 27 E CA 0.274 56.709 56.400 0.058 0.000 1.957 27 E CB 0.323 30.050 29.700 0.044 0.000 1.345 27 E HN 0.515 nan 8.360 nan 0.000 0.796 28 K N -0.155 120.288 120.400 0.071 0.000 2.174 28 K HA 0.029 4.349 4.320 -0.000 0.000 0.186 28 K C 0.986 177.671 176.600 0.142 0.000 1.082 28 K CA 1.025 57.360 56.287 0.080 0.000 1.067 28 K CB -0.004 32.530 32.500 0.058 0.000 1.449 28 K HN 0.280 nan 8.250 nan 0.000 0.474 29 R N -0.850 119.726 120.500 0.128 0.000 2.170 29 R HA 0.191 4.531 4.340 -0.000 0.000 0.153 29 R C -0.136 176.211 176.300 0.079 0.000 0.724 29 R CA -0.153 56.053 56.100 0.177 0.000 1.379 29 R CB -1.105 29.308 30.300 0.188 0.000 1.439 29 R HN 0.261 nan 8.270 nan 0.000 0.456 30 L N 2.481 123.735 121.223 0.052 0.000 2.559 30 L HA 0.343 4.683 4.340 -0.000 0.000 0.274 30 L C -0.749 176.120 176.870 -0.002 0.000 1.205 30 L CA 0.136 54.988 54.840 0.020 0.000 0.907 30 L CB 0.466 42.533 42.059 0.013 0.000 1.153 30 L HN 0.395 nan 8.230 nan 0.000 0.490 31 I N 4.569 125.127 120.570 -0.021 0.000 2.612 31 I HA 0.165 4.335 4.170 -0.000 0.000 0.273 31 I C -1.091 174.990 176.117 -0.061 0.000 1.266 31 I CA -0.463 60.822 61.300 -0.025 0.000 1.125 31 I CB 0.922 38.911 38.000 -0.019 0.000 1.382 31 I HN 0.471 nan 8.210 nan 0.000 0.463 32 K N 4.934 125.256 120.400 -0.130 0.000 2.336 32 K HA 0.310 4.630 4.320 -0.000 0.000 0.290 32 K C 0.353 176.810 176.600 -0.238 0.000 1.067 32 K CA 0.009 56.102 56.287 -0.324 0.000 0.962 32 K CB 0.540 32.634 32.500 -0.677 0.000 1.008 32 K HN 0.620 nan 8.250 nan 0.000 0.467 33 T N 1.142 115.586 114.554 -0.183 0.000 2.884 33 T HA 0.334 4.684 4.350 -0.000 0.000 0.277 33 T C -0.280 174.354 174.700 -0.109 0.000 0.976 33 T CA -0.536 61.589 62.100 0.041 0.000 0.956 33 T CB 0.524 69.448 68.868 0.093 0.000 1.113 33 T HN 0.694 nan 8.240 nan 0.000 0.554 34 W N 1.100 122.520 121.300 0.200 0.000 1.460 34 W HA 0.222 4.882 4.660 -0.000 0.000 0.226 34 W C 0.282 176.899 176.519 0.163 0.000 0.808 34 W CA -0.368 57.078 57.345 0.169 0.000 1.278 34 W CB -0.023 29.487 29.460 0.084 0.000 0.927 34 W HN 0.736 nan 8.180 nan 0.000 0.442 35 S N 0.164 116.054 115.700 0.317 0.000 2.217 35 S HA 0.216 4.686 4.470 -0.000 0.000 0.168 35 S C 0.934 175.632 174.600 0.163 0.000 1.526 35 S CA -0.677 57.663 58.200 0.234 0.000 1.150 35 S CB 0.039 63.367 63.200 0.214 0.000 1.158 35 S HN 0.340 nan 8.310 nan 0.000 0.473 36 R N 1.161 121.752 120.500 0.151 0.000 2.357 36 R HA -0.026 4.314 4.340 -0.000 0.000 0.202 36 R C 1.342 177.717 176.300 0.125 0.000 1.047 36 R CA 0.599 56.769 56.100 0.116 0.000 1.034 36 R CB -0.535 29.820 30.300 0.092 0.000 0.875 36 R HN 0.547 nan 8.270 nan 0.000 0.473 37 R N 0.960 121.548 120.500 0.147 0.000 2.240 37 R HA 0.068 4.408 4.340 -0.000 0.000 0.203 37 R C 0.767 177.255 176.300 0.314 0.000 1.011 37 R CA 0.628 56.830 56.100 0.170 0.000 1.007 37 R CB -0.214 30.158 30.300 0.120 0.000 0.911 37 R HN 0.239 nan 8.270 nan 0.000 0.468 38 S N -0.411 115.434 115.700 0.242 0.000 2.624 38 S HA 0.321 4.791 4.470 -0.000 0.000 0.263 38 S C -0.011 174.621 174.600 0.053 0.000 1.287 38 S CA -0.660 57.659 58.200 0.198 0.000 0.990 38 S CB 1.240 64.480 63.200 0.066 0.000 0.950 38 S HN 0.153 nan 8.310 nan 0.000 0.561 39 T N 1.653 116.044 114.554 -0.271 0.000 2.867 39 T HA 0.435 4.785 4.350 -0.000 0.000 0.282 39 T C 0.267 174.868 174.700 -0.166 0.000 1.000 39 T CA -0.538 61.366 62.100 -0.326 0.000 1.042 39 T CB 0.341 68.786 68.868 -0.705 0.000 0.973 39 T HN 0.546 nan 8.240 nan 0.000 0.465 40 I N 2.781 123.311 120.570 -0.066 0.000 2.618 40 I HA 0.067 4.237 4.170 -0.000 0.000 0.284 40 I C 0.355 176.434 176.117 -0.064 0.000 1.146 40 I CA -0.392 60.891 61.300 -0.029 0.000 1.425 40 I CB 0.340 38.367 38.000 0.044 0.000 1.383 40 I HN 0.241 nan 8.210 nan 0.000 0.562 41 V N 8.516 128.393 119.914 -0.062 0.000 2.583 41 V HA 0.065 4.185 4.120 -0.000 0.000 0.287 41 V C -1.281 174.790 176.094 -0.040 0.000 1.051 41 V CA -0.995 61.268 62.300 -0.062 0.000 1.010 41 V CB 0.857 32.643 31.823 -0.061 0.000 0.988 41 V HN 0.658 nan 8.190 nan 0.000 0.478 42 P HA -0.193 nan 4.420 nan 0.000 0.210 42 P C 1.456 178.746 177.300 -0.016 0.000 1.185 42 P CA 1.087 64.170 63.100 -0.028 0.000 0.924 42 P CB 0.206 31.889 31.700 -0.029 0.000 0.786 43 E N -1.155 119.039 120.200 -0.010 0.000 2.510 43 E HA -0.127 4.223 4.350 -0.000 0.000 0.202 43 E C 0.955 177.577 176.600 0.037 0.000 1.072 43 E CA 0.342 56.745 56.400 0.005 0.000 0.883 43 E CB -0.402 29.301 29.700 0.006 0.000 0.818 43 E HN 0.023 nan 8.360 nan 0.000 0.548 44 M N 0.473 120.096 119.600 0.040 0.000 2.691 44 M HA -0.004 4.476 4.480 -0.000 0.000 0.227 44 M C 0.182 176.562 176.300 0.133 0.000 1.120 44 M CA 0.096 55.474 55.300 0.129 0.000 1.034 44 M CB -0.281 32.336 32.600 0.029 0.000 1.675 44 M HN -0.059 nan 8.290 nan 0.000 0.514 45 V N -1.340 118.570 119.914 -0.006 0.000 2.673 45 V HA 0.566 4.686 4.120 -0.000 0.000 0.303 45 V C 1.256 177.201 176.094 -0.249 0.000 1.046 45 V CA 0.224 62.456 62.300 -0.113 0.000 1.126 45 V CB -0.146 31.630 31.823 -0.078 0.000 0.934 45 V HN 0.729 nan 8.190 nan 0.000 0.487 46 G N 2.141 110.702 108.800 -0.397 0.000 2.176 46 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.232 46 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.232 46 G C 0.128 174.636 174.900 -0.654 0.000 0.986 46 G CA 0.286 45.112 45.100 -0.456 0.000 0.643 46 G HN 1.089 nan 8.290 nan 0.000 0.522 47 H N -0.021 118.786 119.070 -0.439 0.000 2.523 47 H HA 0.690 5.246 4.556 -0.000 0.000 0.345 47 H C -0.389 174.719 175.328 -0.367 0.000 1.261 47 H CA 0.540 56.416 56.048 -0.287 0.000 1.343 47 H CB 1.531 31.195 29.762 -0.164 0.000 1.650 47 H HN 0.082 nan 8.280 nan 0.000 0.591 48 T N 2.399 116.963 114.554 0.016 0.000 2.963 48 T HA 0.284 4.634 4.350 -0.000 0.000 0.328 48 T C -0.026 174.689 174.700 0.025 0.000 1.048 48 T CA -0.567 61.549 62.100 0.027 0.000 1.033 48 T CB -0.166 68.782 68.868 0.133 0.000 1.010 48 T HN 0.212 nan 8.240 nan 0.000 0.469 49 I N 2.679 123.251 120.570 0.004 0.000 2.337 49 I HA 0.433 4.603 4.170 -0.000 0.000 0.291 49 I C 0.934 177.055 176.117 0.007 0.000 1.046 49 I CA -0.485 60.814 61.300 -0.001 0.000 1.324 49 I CB 0.841 38.840 38.000 -0.002 0.000 1.409 49 I HN 0.646 nan 8.210 nan 0.000 0.494 50 A N 7.143 129.954 122.820 -0.016 0.000 2.906 50 A HA 0.384 4.704 4.320 -0.000 0.000 0.289 50 A C 0.190 177.775 177.584 0.002 0.000 1.675 50 A CA -0.376 51.659 52.037 -0.004 0.000 1.372 50 A CB -0.820 18.140 19.000 -0.067 0.000 1.091 50 A HN 0.505 nan 8.150 nan 0.000 0.579 51 V N 3.143 123.067 119.914 0.016 0.000 2.521 51 V HA 0.004 4.124 4.120 -0.000 0.000 0.286 51 V C 0.400 176.484 176.094 -0.016 0.000 1.034 51 V CA -0.035 62.265 62.300 0.001 0.000 1.045 51 V CB -0.189 31.652 31.823 0.030 0.000 0.974 51 V HN 0.702 nan 8.190 nan 0.000 0.480 52 Y N 5.173 125.316 120.300 -0.261 0.000 2.330 52 Y HA 0.238 4.788 4.550 -0.000 0.000 0.341 52 Y C 1.261 177.075 175.900 -0.143 0.000 1.278 52 Y CA -0.064 57.839 58.100 -0.329 0.000 1.453 52 Y CB 0.824 38.939 38.460 -0.574 0.000 1.342 52 Y HN 0.826 nan 8.280 nan 0.000 0.590 53 N N 0.868 119.225 118.700 -0.571 0.000 2.498 53 N HA 0.260 5.000 4.740 -0.000 0.000 0.272 53 N C 0.556 175.842 175.510 -0.374 0.000 1.534 53 N CA 0.172 53.038 53.050 -0.307 0.000 0.873 53 N CB 0.466 38.828 38.487 -0.210 0.000 1.415 53 N HN 0.910 nan 8.380 nan 0.000 0.496 54 G N 1.731 110.239 108.800 -0.487 0.000 2.708 54 G HA2 -0.489 3.471 3.960 -0.000 0.000 0.229 54 G HA3 -0.489 3.471 3.960 -0.000 0.000 0.229 54 G C 0.960 175.608 174.900 -0.420 0.000 1.236 54 G CA 1.145 46.115 45.100 -0.217 0.000 0.749 54 G HN 0.440 nan 8.290 nan 0.000 0.515 55 K N 1.027 121.120 120.400 -0.512 0.000 1.991 55 K HA 0.283 4.603 4.320 -0.000 0.000 0.208 55 K C 1.416 177.741 176.600 -0.458 0.000 1.038 55 K CA 2.045 58.126 56.287 -0.344 0.000 0.943 55 K CB -0.181 32.189 32.500 -0.217 0.000 0.736 55 K HN 0.902 nan 8.250 nan 0.000 0.440 56 Q N -2.108 117.312 119.800 -0.633 0.000 2.832 56 Q HA 0.262 4.602 4.340 -0.000 0.000 0.322 56 Q C -1.177 174.560 176.000 -0.439 0.000 0.842 56 Q CA -0.980 54.556 55.803 -0.445 0.000 0.780 56 Q CB 0.669 29.327 28.738 -0.133 0.000 1.411 56 Q HN 0.095 nan 8.270 nan 0.000 0.490 57 H N 0.997 120.072 119.070 0.007 0.000 2.800 57 H HA 0.301 4.857 4.556 0.000 0.000 0.291 57 H C -0.054 175.248 175.328 -0.044 0.000 1.076 57 H CA -0.090 55.940 56.048 -0.030 0.000 1.452 57 H CB 1.023 30.764 29.762 -0.034 0.000 1.461 57 H HN 0.480 nan 8.280 nan 0.000 0.488 58 V N 2.612 122.548 119.914 0.037 0.000 2.408 58 V HA 0.223 4.343 4.120 -0.000 0.000 0.267 58 V C -2.174 173.950 176.094 0.049 0.000 1.047 58 V CA -2.173 60.144 62.300 0.028 0.000 0.937 58 V CB 1.293 33.120 31.823 0.006 0.000 0.999 58 V HN 0.510 nan 8.190 nan 0.000 0.472 59 P HA 0.103 nan 4.420 nan 0.000 0.231 59 P C -0.034 177.310 177.300 0.072 0.000 1.756 59 P CA 0.252 63.387 63.100 0.059 0.000 0.990 59 P CB 0.575 32.307 31.700 0.054 0.000 1.973 60 V N 3.651 123.606 119.914 0.069 0.000 2.455 60 V HA 0.119 4.239 4.120 -0.000 0.000 0.273 60 V C 0.061 176.206 176.094 0.086 0.000 1.045 60 V CA -0.471 61.874 62.300 0.075 0.000 0.976 60 V CB -0.162 31.708 31.823 0.079 0.000 0.993 60 V HN 0.176 nan 8.190 nan 0.000 0.475 61 Y N 6.293 126.566 120.300 -0.045 0.000 2.188 61 Y HA 0.536 5.086 4.550 -0.000 0.000 0.360 61 Y C 0.204 176.048 175.900 -0.093 0.000 1.324 61 Y CA 0.052 58.119 58.100 -0.055 0.000 1.726 61 Y CB 1.039 39.461 38.460 -0.063 0.000 1.536 61 Y HN 0.692 nan 8.280 nan 0.000 0.628 62 I N -0.016 120.234 120.570 -0.535 0.000 3.006 62 I HA 0.481 4.651 4.170 -0.000 0.000 0.306 62 I C -0.705 175.250 176.117 -0.271 0.000 1.250 62 I CA -0.007 61.078 61.300 -0.358 0.000 0.996 62 I CB 2.201 40.015 38.000 -0.309 0.000 1.261 62 I HN 0.690 nan 8.210 nan 0.000 0.442 63 T N 2.010 116.474 114.554 -0.149 0.000 2.648 63 T HA 0.302 4.652 4.350 -0.000 0.000 0.304 63 T C 0.391 175.060 174.700 -0.051 0.000 1.312 63 T CA 0.325 62.386 62.100 -0.066 0.000 1.023 63 T CB 0.769 69.634 68.868 -0.005 0.000 1.612 63 T HN 0.724 nan 8.240 nan 0.000 0.487 64 E N 0.986 121.173 120.200 -0.023 0.000 2.031 64 E HA -0.176 4.174 4.350 -0.000 0.000 0.193 64 E C 1.363 177.967 176.600 0.006 0.000 0.994 64 E CA 1.952 58.346 56.400 -0.010 0.000 0.800 64 E CB -0.461 29.237 29.700 -0.003 0.000 0.752 64 E HN 0.531 nan 8.360 nan 0.000 0.447 65 N N 1.371 120.078 118.700 0.013 0.000 2.166 65 N HA -0.081 4.659 4.740 -0.000 0.000 0.186 65 N C 0.847 176.425 175.510 0.113 0.000 1.019 65 N CA 1.596 54.678 53.050 0.053 0.000 0.856 65 N CB -0.342 38.173 38.487 0.047 0.000 0.993 65 N HN 0.423 nan 8.380 nan 0.000 0.426 66 M N -0.336 119.292 119.600 0.046 0.000 2.497 66 M HA 0.336 4.816 4.480 -0.000 0.000 0.336 66 M C -0.534 175.842 176.300 0.128 0.000 1.378 66 M CA 0.007 55.374 55.300 0.113 0.000 1.375 66 M CB 0.797 33.174 32.600 -0.372 0.000 1.337 66 M HN -0.185 nan 8.290 nan 0.000 0.461 67 V N 2.424 122.446 119.914 0.181 0.000 3.474 67 V HA 0.160 4.280 4.120 -0.000 0.000 0.195 67 V C 1.988 178.083 176.094 0.002 0.000 1.431 67 V CA 1.033 63.370 62.300 0.062 0.000 1.268 67 V CB 0.059 31.885 31.823 0.005 0.000 1.195 67 V HN 0.868 nan 8.190 nan 0.000 0.542 68 G N 0.661 109.400 108.800 -0.103 0.000 2.509 68 G HA2 -0.079 3.881 3.960 -0.000 0.000 0.218 68 G HA3 -0.079 3.881 3.960 -0.000 0.000 0.218 68 G C 0.621 175.364 174.900 -0.262 0.000 1.124 68 G CA 0.540 45.500 45.100 -0.233 0.000 0.776 68 G HN 0.546 nan 8.290 nan 0.000 0.547 69 H N 0.271 119.380 119.070 0.065 0.000 2.509 69 H HA 0.298 4.854 4.556 0.000 0.000 0.359 69 H C 0.260 175.610 175.328 0.037 0.000 1.253 69 H CA -0.407 55.665 56.048 0.040 0.000 1.373 69 H CB 0.857 30.622 29.762 0.005 0.000 1.555 69 H HN -0.009 nan 8.280 nan 0.000 0.586 70 K N 0.943 121.427 120.400 0.140 0.000 2.132 70 K HA 0.111 4.431 4.320 -0.000 0.000 0.240 70 K C 1.626 178.290 176.600 0.107 0.000 1.036 70 K CA -0.499 55.856 56.287 0.114 0.000 0.888 70 K CB 0.603 33.182 32.500 0.130 0.000 1.071 70 K HN 0.468 nan 8.250 nan 0.000 0.502 71 L N 0.643 121.934 121.223 0.113 0.000 2.313 71 L HA -0.032 4.308 4.340 -0.000 0.000 0.214 71 L C 2.091 179.015 176.870 0.090 0.000 1.119 71 L CA 1.171 56.091 54.840 0.133 0.000 0.809 71 L CB -0.456 41.665 42.059 0.104 0.000 0.933 71 L HN 0.850 nan 8.230 nan 0.000 0.449 72 G N -0.714 108.111 108.800 0.041 0.000 2.448 72 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.218 72 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.218 72 G C 1.387 176.231 174.900 -0.092 0.000 1.135 72 G CA 0.036 45.136 45.100 -0.000 0.000 0.784 72 G HN 0.224 nan 8.290 nan 0.000 0.543 73 E N 0.392 120.457 120.200 -0.223 0.000 2.118 73 E HA -0.095 4.255 4.350 -0.000 0.000 0.195 73 E C 0.377 176.612 176.600 -0.608 0.000 0.992 73 E CA 0.686 56.778 56.400 -0.514 0.000 0.804 73 E CB -0.209 28.979 29.700 -0.854 0.000 0.741 73 E HN 0.540 nan 8.360 nan 0.000 0.458 74 F N 0.080 120.025 119.950 -0.008 0.000 2.848 74 F HA 0.489 5.016 4.527 -0.000 0.000 0.321 74 F C 0.027 175.820 175.800 -0.011 0.000 1.281 74 F CA -0.576 57.416 58.000 -0.015 0.000 1.209 74 F CB 0.705 39.701 39.000 -0.006 0.000 1.152 74 F HN -0.216 nan 8.300 nan 0.000 0.521 75 A N 1.496 124.356 122.820 0.067 0.000 2.511 75 A HA 0.581 4.901 4.320 -0.000 0.000 0.292 75 A C -3.000 174.576 177.584 -0.013 0.000 1.045 75 A CA -1.188 50.868 52.037 0.032 0.000 0.870 75 A CB 1.038 20.054 19.000 0.028 0.000 1.361 75 A HN 0.013 nan 8.150 nan 0.000 0.396 76 P HA 0.233 nan 4.420 nan 0.000 0.276 76 P C 0.713 177.983 177.300 -0.051 0.000 1.235 76 P CA 0.262 63.340 63.100 -0.036 0.000 0.772 76 P CB 1.154 32.834 31.700 -0.033 0.000 0.871 77 T N 0.128 114.655 114.554 -0.045 0.000 3.023 77 T HA 0.236 4.586 4.350 -0.000 0.000 0.253 77 T C 0.715 175.394 174.700 -0.036 0.000 1.038 77 T CA -0.122 61.950 62.100 -0.046 0.000 0.962 77 T CB 0.296 69.146 68.868 -0.030 0.000 1.018 77 T HN 0.317 nan 8.240 nan 0.000 0.521 78 R N 0.846 121.329 120.500 -0.027 0.000 2.744 78 R HA 0.561 4.901 4.340 -0.000 0.000 0.279 78 R C -0.955 175.348 176.300 0.005 0.000 0.977 78 R CA -0.697 55.398 56.100 -0.009 0.000 0.906 78 R CB 1.673 31.973 30.300 0.000 0.000 1.197 78 R HN 0.060 nan 8.270 nan 0.000 0.463 79 T N 2.233 116.805 114.554 0.029 0.000 2.901 79 T HA 0.042 4.392 4.350 -0.000 0.000 0.301 79 T C -0.542 174.248 174.700 0.151 0.000 1.012 79 T CA 0.366 62.505 62.100 0.064 0.000 1.135 79 T CB -0.009 68.893 68.868 0.056 0.000 0.936 79 T HN 0.641 nan 8.240 nan 0.000 0.539 80 Y N 2.586 122.877 120.300 -0.015 0.000 2.947 80 Y HA -0.239 4.311 4.550 0.000 0.000 0.124 80 Y C -0.396 175.498 175.900 -0.011 0.000 1.908 80 Y CA 0.243 58.336 58.100 -0.011 0.000 0.975 80 Y CB -0.761 37.694 38.460 -0.009 0.000 1.591 80 Y HN 0.627 nan 8.280 nan 0.000 0.340 81 R N 0.000 120.345 120.500 -0.258 0.000 2.786 81 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 81 R CA 0.000 55.944 56.100 -0.260 0.000 0.921 81 R CB 0.000 30.227 30.300 -0.122 0.000 0.687 81 R HN 0.000 nan 8.270 nan 0.000 0.535